----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 500.0 MiB Threads: 12 ==> Input File <== -------------------------------------------------------------------------- memory 8GB molecule { 0 1 C 3.70959847 3.42178152 1.21036584 C 2.43147020 3.52247233 1.64555993 C 2.03946383 1.23981372 0.89421357 N 1.48319191 2.41229181 1.48941212 C 3.31187149 1.16627493 0.46307748 H 2.10845083 4.33208541 2.29226455 H 5.45231825 4.39288690 0.77305009 N 4.71583523 4.36716935 1.47941685 N 4.17225551 2.31437268 0.44722392 H 4.37610233 5.28960018 1.73133797 H 5.16719776 2.11408985 0.60141432 H 3.74813468 0.25217942 0.07088043 H 0.61389400 2.70671705 1.02547312 H 1.38357724 0.37024563 0.86971676 -- 0 1 N 7.14929415 1.72686641 0.02677456 C 7.95705968 0.73471862 0.69439450 H 6.76607518 3.73706967 -1.54691337 C 7.70281657 5.33683241 -0.63624990 C 7.66575563 3.07268351 0.18668458 H 7.37694736 6.03730621 -1.39705382 C 8.89295094 1.05620739 1.60348941 H 9.44694220 0.29804737 2.14848760 N 9.16122781 2.40752340 1.99193261 C 8.59351924 3.38875769 1.10294371 H 10.14677432 2.58324804 2.20403630 N 6.98977326 4.08256756 -0.60874506 N 9.00682992 4.75196012 1.33295527 H 6.99634131 1.49769694 -0.96130242 H 9.13365051 6.61216691 0.29036889 C 8.64345415 5.64398654 0.27334538 H 9.99112862 4.82454171 1.60270711 H 7.70623143 -0.29406026 0.45972775 units angstrom no_reorient symmetry c1 } set { basis CC-pVDZ scf_type df opt_type min maxiter 500 geom_maxiter 500 g_convergence QCHEM print_trajectory_xyz_file true opt_coordinates cartesian step_type nr } optimize('b3lyp-d3', bsse_type='cp') -------------------------------------------------------------------------- Memory set to 7.451 GiB by Python driver. Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.500818233167505, 0.8162129549958169, 0.7817120288298021, -6.916130616672722, 1.0064910092463266, 1.6041096703476474, -7.65691529540761, -3.3071086015719247, 0.18427082458800503, -8.708116875490196, -1.0914461233720296, 1.3090330743576222, -5.252413298072947, -3.4460767742694816, -0.6304583083127325, -7.52654875919065, 2.536437998034706, 2.826204286215925, -1.2075551355493859, 2.651336162154468, -0.04469496901938198, -2.599306339399467, 2.602737036036701, 1.2901447515076176, -3.626523137552517, -1.2764864615151312, -0.6604171948262457, -3.241308476207018, 4.345878674415449, 1.7662066735262139, -1.7463547744057244, -1.65496615784676, -0.36903956765145307, -4.427995350354376, -5.1734669406801785, -1.3716033200252227, -10.350851846823085, -0.5350630553498388, 0.4323154254388431, -8.896361319868056, -4.950354139109389, 0.1379785627406284], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:31:34 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.500818233168 0.816212954996 0.781712028830 12.000000000000 C -6.916130616673 1.006491009246 1.604109670348 12.000000000000 C -7.656915295408 -3.307108601572 0.184270824588 12.000000000000 N -8.708116875490 -1.091446123372 1.309033074358 14.003074004430 C -5.252413298073 -3.446076774269 -0.630458308313 12.000000000000 H -7.526548759191 2.536437998035 2.826204286216 1.007825032230 H -1.207555135549 2.651336162154 -0.044694969019 1.007825032230 N -2.599306339399 2.602737036037 1.290144751508 14.003074004430 N -3.626523137553 -1.276486461515 -0.660417194826 14.003074004430 H -3.241308476207 4.345878674415 1.766206673526 1.007825032230 H -1.746354774406 -1.654966157847 -0.369039567651 1.007825032230 H -4.427995350354 -5.173466940680 -1.371603320025 1.007825032230 H -10.350851846823 -0.535063055350 0.432315425439 1.007825032230 H -8.896361319868 -4.950354139109 0.137978562741 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12022 B = 0.01668 C = 0.01474 [cm^-1] Rotational constants: A = 3604.23193 B = 499.92689 C = 441.79767 [MHz] Nuclear repulsion = 293.657306598095488 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295710 Total Blocks = 2232 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.680 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4792 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.1420 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.908 [GiB]. Minimum eigenvalue in the overlap matrix is 1.4379361977E-03. Reciprocal condition number of the overlap matrix is 2.6041365043E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.41876258180628 -3.20419e+02 0.00000e+00 @DF-RKS iter 1: -320.41140466745981 7.35791e-03 7.00302e-03 DIIS/ADIIS @DF-RKS iter 2: -320.25197849730699 1.59426e-01 8.33794e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85425941697730 -6.02281e-01 8.21926e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85692752493395 -2.66811e-03 5.87139e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85974759249029 -2.82007e-03 1.67215e-04 DIIS/ADIIS @DF-RKS iter 6: -320.85997162575666 -2.24033e-04 6.94421e-05 DIIS @DF-RKS iter 7: -320.86001209535038 -4.04696e-05 4.71559e-06 DIIS @DF-RKS iter 8: -320.86001219995455 -1.04604e-07 3.32972e-06 DIIS @DF-RKS iter 9: -320.86001229130579 -9.13512e-08 7.02080e-07 DIIS @DF-RKS iter 10: -320.86001229507622 -3.77042e-09 2.63759e-07 DIIS @DF-RKS iter 11: -320.86001229564033 -5.64114e-10 5.57548e-08 DIIS @DF-RKS iter 12: -320.86001229566494 -2.46132e-11 1.90353e-08 DIIS @DF-RKS iter 13: -320.86001229566773 -2.78533e-12 6.27929e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000198617 ; deviation = 1.986e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338445 2A -14.334499 3A -14.319308 4A -10.240517 5A -10.200330 6A -10.196441 7A -10.177203 8A -0.953028 9A -0.892011 10A -0.865442 11A -0.733003 12A -0.679906 13A -0.609072 14A -0.534154 15A -0.515216 16A -0.508899 17A -0.463633 18A -0.449308 19A -0.427194 20A -0.400059 21A -0.381398 22A -0.361283 23A -0.311058 24A -0.279690 25A -0.218203 26A -0.139256 Virtual: 27A 0.026706 28A 0.047517 29A 0.062907 30A 0.087805 31A 0.101872 32A 0.109886 33A 0.114909 34A 0.142690 35A 0.144738 36A 0.205728 37A 0.234737 38A 0.262016 39A 0.319769 40A 0.338389 41A 0.404194 42A 0.418089 43A 0.437954 44A 0.471862 45A 0.486038 46A 0.490774 47A 0.526484 48A 0.530627 49A 0.536144 50A 0.561713 51A 0.576746 52A 0.588317 53A 0.599068 54A 0.616555 55A 0.637079 56A 0.659635 57A 0.681371 58A 0.699767 59A 0.709258 60A 0.744846 61A 0.777713 62A 0.799478 63A 0.823394 64A 0.832759 65A 0.854935 66A 0.887254 67A 0.906134 68A 0.926137 69A 0.960091 70A 0.978637 71A 1.008802 72A 1.027780 73A 1.038549 74A 1.052813 75A 1.065837 76A 1.130716 77A 1.155665 78A 1.246029 79A 1.292568 80A 1.318185 81A 1.351898 82A 1.407907 83A 1.428123 84A 1.451799 85A 1.466661 86A 1.493939 87A 1.532582 88A 1.548365 89A 1.567606 90A 1.588938 91A 1.600549 92A 1.624370 93A 1.651340 94A 1.658160 95A 1.701921 96A 1.727215 97A 1.740938 98A 1.749022 99A 1.777680 100A 1.808870 101A 1.832813 102A 1.866649 103A 1.925509 104A 1.941838 105A 1.971334 106A 1.988531 107A 1.998725 108A 2.033524 109A 2.047912 110A 2.076167 111A 2.087142 112A 2.132397 113A 2.161244 114A 2.223773 115A 2.302067 116A 2.359375 117A 2.381848 118A 2.425056 119A 2.491250 120A 2.519424 121A 2.557687 122A 2.576755 123A 2.591693 124A 2.623606 125A 2.682596 126A 2.690005 127A 2.794070 128A 2.798901 129A 2.828955 130A 2.918738 131A 2.961267 132A 3.172056 133A 3.379445 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86001229566773 => Energetics <= Nuclear Repulsion Energy = 293.6573065980954880 One-Electron Energy = -1015.7510320911248982 Two-Electron Energy = 437.7129531709148296 DFT Exchange-Correlation Energy = -36.4717338535531468 Empirical Dispersion Energy = -0.0075061200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8600122956677296 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.4100724 -287.8922648 0.5178076 Dipole Y : 31.1387140 -30.7194548 0.4192592 Dipole Z : -28.9753405 28.5864968 -0.3888437 Magnitude : 0.7714288 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:31:38 2023 Module time: user time = 42.80 seconds = 0.71 minutes system time = 1.86 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 42.80 seconds = 0.71 minutes system time = 1.86 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:31:38 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.500818233168 0.816212954996 0.781712028830 12.000000000000 C -6.916130616673 1.006491009246 1.604109670348 12.000000000000 C -7.656915295408 -3.307108601572 0.184270824588 12.000000000000 N -8.708116875490 -1.091446123372 1.309033074358 14.003074004430 C -5.252413298073 -3.446076774269 -0.630458308313 12.000000000000 H -7.526548759191 2.536437998035 2.826204286216 1.007825032230 H -1.207555135549 2.651336162154 -0.044694969019 1.007825032230 N -2.599306339399 2.602737036037 1.290144751508 14.003074004430 N -3.626523137553 -1.276486461515 -0.660417194826 14.003074004430 H -3.241308476207 4.345878674415 1.766206673526 1.007825032230 H -1.746354774406 -1.654966157847 -0.369039567651 1.007825032230 H -4.427995350354 -5.173466940680 -1.371603320025 1.007825032230 H -10.350851846823 -0.535063055350 0.432315425439 1.007825032230 H -8.896361319868 -4.950354139109 0.137978562741 1.007825032230 Nuclear repulsion = 293.657306598095488 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295710 Total Blocks = 2232 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.001099490852 -0.006405299783 0.001501776140 2 0.001462128781 0.021465205533 0.006117763645 3 -0.003079539432 -0.009352294938 -0.003190153372 4 -0.006140655542 -0.005697085144 -0.000960347789 5 0.000916243517 -0.008888999620 -0.002085469253 6 0.001115289368 -0.003751273382 0.000288422611 7 0.005965843014 -0.004475039480 0.000474260226 8 -0.002848563031 0.010489208422 -0.003152328998 9 -0.000503123480 -0.000400090637 0.001897363115 10 -0.000573410702 -0.000162872971 0.001891651575 11 0.008130260468 0.001642745385 -0.003484866801 12 -0.000220112683 0.002637482030 -0.000075556176 13 -0.005773095693 0.001536160306 -0.000554892776 14 0.000461023682 0.001371388217 0.001339224977 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:31:39 2023 Module time: user time = 13.13 seconds = 0.22 minutes system time = 0.28 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 56.52 seconds = 0.94 minutes system time = 2.18 seconds = 0.04 minutes total time = 5 seconds = 0.08 minutes Psi4 stopped on: Monday, 04 September 2023 02:31PM Psi4 wall time for execution: 0:00:05.70 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [1.9992645569529246, -2.386712408804412, -1.4549513348502692, 3.5257201822382145, -4.261600007882659, -0.19333249235568148, 1.2750856575728842, 1.4120212090980828, -4.428790529488919, 3.0452703350535657, 4.435134653410083, -2.707885978729838, 2.9752353085015395, 0.15651332515347868, -1.1527651923337854, 2.429466775434262, 5.758838293468803, -4.145597022704566, 5.294298346847859, -3.654074280172356, 1.5246079095920513, 6.341190104145159, -5.086789077243986, 2.554505227562281, 5.801268156942911, -1.1004571123259241, 2.2586591728884917, 4.728454440567606, 0.7538069606821384, 0.5787136233164749, 7.663681144743697, -0.7683856692312526, 2.6594770571874995, 1.6978137635636394, 2.0649175981216383, -2.6559093640053004, 5.509498430494347, 3.3298862069407344, 1.013372477405786, 1.7102255792419534, -2.819779943420736, -3.322146217919741, 5.749154612663325, 6.845167576757778, -0.956830242926717, 4.8228177445669935, 5.015571837413352, -0.9890000145207097, 7.369553399138524, 3.4670455337910036, 1.523129576844106, 3.0517234852103456, -6.205710334737903, -0.6367883806069623], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:31:40 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 1.999264556953 -2.386712408804 -1.454951334850 14.003074004430 C 3.525720182238 -4.261600007883 -0.193332492356 12.000000000000 H 1.275085657573 1.412021209098 -4.428790529489 1.007825032230 C 3.045270335054 4.435134653410 -2.707885978730 12.000000000000 C 2.975235308502 0.156513325153 -1.152765192334 12.000000000000 H 2.429466775434 5.758838293469 -4.145597022705 1.007825032230 C 5.294298346848 -3.654074280172 1.524607909592 12.000000000000 H 6.341190104145 -5.086789077244 2.554505227562 1.007825032230 N 5.801268156943 -1.100457112326 2.258659172888 14.003074004430 C 4.728454440568 0.753806960682 0.578713623316 12.000000000000 H 7.663681144744 -0.768385669231 2.659477057187 1.007825032230 N 1.697813763564 2.064917598122 -2.655909364005 14.003074004430 N 5.509498430494 3.329886206941 1.013372477406 14.003074004430 H 1.710225579242 -2.819779943421 -3.322146217920 1.007825032230 H 5.749154612663 6.845167576758 -0.956830242927 1.007825032230 C 4.822817744567 5.015571837413 -0.989000014521 12.000000000000 H 7.369553399139 3.467045533791 1.523129576844 1.007825032230 H 3.051723485210 -6.205710334738 -0.636788380607 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03399 B = 0.02122 C = 0.01522 [cm^-1] Rotational constants: A = 1019.07706 B = 636.20567 C = 456.21047 [MHz] Nuclear repulsion = 515.445870481428415 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 376106 Total Blocks = 2763 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.175 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4275 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.7469 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.413 [GiB]. Minimum eigenvalue in the overlap matrix is 9.7911214595E-04. Reciprocal condition number of the overlap matrix is 1.7717565892E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.04701806771266 -4.52047e+02 0.00000e+00 @DF-RKS iter 1: -451.89189150401592 1.55127e-01 5.44168e-03 DIIS/ADIIS @DF-RKS iter 2: -451.72816320295919 1.63728e-01 6.45577e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39809832686632 -6.69935e-01 6.10356e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40259964282023 -4.50132e-03 2.85482e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40382413020603 -1.22449e-03 7.07452e-05 DIIS @DF-RKS iter 6: -452.40389025738273 -6.61272e-05 2.46256e-05 DIIS @DF-RKS iter 7: -452.40389883171736 -8.57433e-06 1.04542e-05 DIIS @DF-RKS iter 8: -452.40390064091343 -1.80920e-06 3.21084e-06 DIIS @DF-RKS iter 9: -452.40390080980143 -1.68888e-07 6.01120e-07 DIIS @DF-RKS iter 10: -452.40390081583496 -6.03353e-09 2.22312e-07 DIIS @DF-RKS iter 11: -452.40390081647081 -6.35850e-10 1.46330e-07 DIIS @DF-RKS iter 12: -452.40390081682904 -3.58227e-10 2.99978e-08 DIIS @DF-RKS iter 13: -452.40390081684075 -1.17097e-11 1.76124e-08 DIIS @DF-RKS iter 14: -452.40390081684524 -4.49063e-12 5.03755e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999400449 ; deviation = -5.996e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.340941 2A -14.340248 3A -14.338505 4A -14.337963 5A -10.229266 6A -10.226556 7A -10.207807 8A -10.206811 9A -10.205858 10A -10.205373 11A -0.967986 12A -0.915141 13A -0.912824 14A -0.864546 15A -0.756891 16A -0.704799 17A -0.689287 18A -0.629324 19A -0.554593 20A -0.550624 21A -0.518795 22A -0.510014 23A -0.476848 24A -0.473162 25A -0.445375 26A -0.433825 27A -0.420786 28A -0.410119 29A -0.365824 30A -0.359207 31A -0.349033 32A -0.333948 33A -0.285050 34A -0.260673 35A -0.178089 36A -0.128590 Virtual: 37A 0.009806 38A 0.040454 39A 0.050175 40A 0.055899 41A 0.062945 42A 0.095597 43A 0.106093 44A 0.119472 45A 0.122140 46A 0.130007 47A 0.159705 48A 0.171545 49A 0.213095 50A 0.217158 51A 0.233984 52A 0.282268 53A 0.289631 54A 0.329870 55A 0.367582 56A 0.390938 57A 0.420848 58A 0.431700 59A 0.459603 60A 0.460900 61A 0.464541 62A 0.483630 63A 0.490157 64A 0.491455 65A 0.506839 66A 0.547339 67A 0.552385 68A 0.554601 69A 0.563446 70A 0.564696 71A 0.572111 72A 0.580953 73A 0.594610 74A 0.632610 75A 0.642909 76A 0.651093 77A 0.664262 78A 0.672869 79A 0.681931 80A 0.691212 81A 0.737267 82A 0.749616 83A 0.761788 84A 0.769122 85A 0.779156 86A 0.825024 87A 0.845123 88A 0.845945 89A 0.889157 90A 0.895202 91A 0.935138 92A 0.936982 93A 0.982327 94A 0.986821 95A 1.005717 96A 1.007261 97A 1.027093 98A 1.035245 99A 1.038249 100A 1.045585 101A 1.049957 102A 1.075076 103A 1.121272 104A 1.133021 105A 1.165684 106A 1.265022 107A 1.271067 108A 1.315045 109A 1.327957 110A 1.343951 111A 1.395061 112A 1.409329 113A 1.420344 114A 1.426249 115A 1.444817 116A 1.485777 117A 1.503140 118A 1.543108 119A 1.561638 120A 1.564878 121A 1.571681 122A 1.587840 123A 1.609937 124A 1.612255 125A 1.626322 126A 1.626891 127A 1.631276 128A 1.656996 129A 1.681571 130A 1.699003 131A 1.711298 132A 1.718090 133A 1.759155 134A 1.773671 135A 1.803889 136A 1.825775 137A 1.836648 138A 1.843485 139A 1.909593 140A 1.937670 141A 1.944122 142A 1.946439 143A 1.964962 144A 1.972893 145A 1.976603 146A 2.025276 147A 2.049626 148A 2.058775 149A 2.092725 150A 2.116234 151A 2.126313 152A 2.170549 153A 2.195261 154A 2.214162 155A 2.264236 156A 2.340507 157A 2.349698 158A 2.372275 159A 2.392153 160A 2.412160 161A 2.425611 162A 2.436869 163A 2.535274 164A 2.539159 165A 2.561153 166A 2.573535 167A 2.593862 168A 2.615841 169A 2.671845 170A 2.698552 171A 2.701803 172A 2.733971 173A 2.856099 174A 2.887132 175A 2.897217 176A 2.912068 177A 2.919672 178A 2.983325 179A 3.358231 180A 3.371888 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40390081684524 => Energetics <= Nuclear Repulsion Energy = 515.4458704814284147 One-Electron Energy = -1634.6451654578397665 Two-Electron Energy = 717.9580570755377948 DFT Exchange-Correlation Energy = -51.1507673859718182 Empirical Dispersion Energy = -0.0118955300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4039008168452369 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -285.9812444 286.9957733 1.0145289 Dipole Y : -30.8159052 30.6279625 -0.1879427 Dipole Z : 29.4408383 -30.2628167 -0.8219785 Magnitude : 1.3191815 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:31:46 2023 Module time: user time = 67.17 seconds = 1.12 minutes system time = 1.83 seconds = 0.03 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 124.61 seconds = 2.08 minutes system time = 4.04 seconds = 0.07 minutes total time = 12 seconds = 0.20 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:31:46 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 1.999264556953 -2.386712408804 -1.454951334850 14.003074004430 C 3.525720182238 -4.261600007883 -0.193332492356 12.000000000000 H 1.275085657573 1.412021209098 -4.428790529489 1.007825032230 C 3.045270335054 4.435134653410 -2.707885978730 12.000000000000 C 2.975235308502 0.156513325153 -1.152765192334 12.000000000000 H 2.429466775434 5.758838293469 -4.145597022705 1.007825032230 C 5.294298346848 -3.654074280172 1.524607909592 12.000000000000 H 6.341190104145 -5.086789077244 2.554505227562 1.007825032230 N 5.801268156943 -1.100457112326 2.258659172888 14.003074004430 C 4.728454440568 0.753806960682 0.578713623316 12.000000000000 H 7.663681144744 -0.768385669231 2.659477057187 1.007825032230 N 1.697813763564 2.064917598122 -2.655909364005 14.003074004430 N 5.509498430494 3.329886206941 1.013372477406 14.003074004430 H 1.710225579242 -2.819779943421 -3.322146217920 1.007825032230 H 5.749154612663 6.845167576758 -0.956830242927 1.007825032230 C 4.822817744567 5.015571837413 -0.989000014521 12.000000000000 H 7.369553399139 3.467045533791 1.523129576844 1.007825032230 H 3.051723485210 -6.205710334738 -0.636788380607 1.007825032230 Nuclear repulsion = 515.445870481428415 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 376106 Total Blocks = 2763 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005984365453 -0.005642824320 -0.007972024479 2 0.001816020650 -0.014184313842 0.003893965471 3 -0.003412430132 -0.001231120784 -0.001528985073 4 0.000806415332 0.014140401439 -0.005009032378 5 0.007677562374 0.002771745018 0.010990583640 6 0.000412389544 -0.003396794964 0.001666811385 7 0.001943401929 -0.009029221517 0.003196553363 8 -0.000622480139 0.002585918014 -0.001537164189 9 0.007331662774 -0.002649076168 0.002399575251 10 -0.009640078692 -0.001151570964 -0.001060861252 11 0.001219399452 0.001485261366 0.003838713676 12 -0.007477547661 0.000868676766 -0.009111233696 13 0.006541111981 0.004816211829 0.000147447909 14 -0.003216937393 -0.000331643838 -0.001853051264 15 -0.000303491529 -0.003130725428 0.000237307768 16 0.001229770333 0.009396755851 -0.001531778441 17 0.001514160807 0.000919584041 0.003683684701 18 0.000169199309 0.003737512195 -0.000449503060 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:31:48 2023 Module time: user time = 25.52 seconds = 0.43 minutes system time = 0.57 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 150.50 seconds = 2.51 minutes system time = 4.63 seconds = 0.08 minutes total time = 14 seconds = 0.23 minutes Psi4 stopped on: Monday, 04 September 2023 02:31PM Psi4 wall time for execution: 0:00:09.00 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.500818233167505, 0.8162129549958169, 0.7817120288298021, -6.916130616672722, 1.0064910092463266, 1.6041096703476474, -7.65691529540761, -3.3071086015719247, 0.18427082458800503, -8.708116875490196, -1.0914461233720296, 1.3090330743576222, -5.252413298072947, -3.4460767742694816, -0.6304583083127325, -7.52654875919065, 2.536437998034706, 2.826204286215925, -1.2075551355493859, 2.651336162154468, -0.04469496901938198, -2.599306339399467, 2.602737036036701, 1.2901447515076176, -3.626523137552517, -1.2764864615151312, -0.6604171948262457, -3.241308476207018, 4.345878674415449, 1.7662066735262139, -1.7463547744057244, -1.65496615784676, -0.36903956765145307, -4.427995350354376, -5.1734669406801785, -1.3716033200252227, -10.350851846823085, -0.5350630553498388, 0.4323154254388431, -8.896361319868056, -4.950354139109389, 0.1379785627406284, 1.9992645569529246, -2.386712408804412, -1.4549513348502692, 3.5257201822382145, -4.261600007882659, -0.19333249235568148, 1.2750856575728842, 1.4120212090980828, -4.428790529488919, 3.0452703350535657, 4.435134653410083, -2.707885978729838, 2.9752353085015395, 0.15651332515347868, -1.1527651923337854, 2.429466775434262, 5.758838293468803, -4.145597022704566, 5.294298346847859, -3.654074280172356, 1.5246079095920513, 6.341190104145159, -5.086789077243986, 2.554505227562281, 5.801268156942911, -1.1004571123259241, 2.2586591728884917, 4.728454440567606, 0.7538069606821384, 0.5787136233164749, 7.663681144743697, -0.7683856692312526, 2.6594770571874995, 1.6978137635636394, 2.0649175981216383, -2.6559093640053004, 5.509498430494347, 3.3298862069407344, 1.013372477405786, 1.7102255792419534, -2.819779943420736, -3.322146217919741, 5.749154612663325, 6.845167576757778, -0.956830242926717, 4.8228177445669935, 5.015571837413352, -0.9890000145207097, 7.369553399138524, 3.4670455337910036, 1.523129576844106, 3.0517234852103456, -6.205710334737903, -0.6367883806069623], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:31:49 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.500818233168 0.816212954996 0.781712028830 12.000000000000 C -6.916130616673 1.006491009246 1.604109670348 12.000000000000 C -7.656915295408 -3.307108601572 0.184270824588 12.000000000000 N -8.708116875490 -1.091446123372 1.309033074358 14.003074004430 C -5.252413298073 -3.446076774269 -0.630458308313 12.000000000000 H -7.526548759191 2.536437998035 2.826204286216 1.007825032230 H -1.207555135549 2.651336162154 -0.044694969019 1.007825032230 N -2.599306339399 2.602737036037 1.290144751508 14.003074004430 N -3.626523137553 -1.276486461515 -0.660417194826 14.003074004430 H -3.241308476207 4.345878674415 1.766206673526 1.007825032230 H -1.746354774406 -1.654966157847 -0.369039567651 1.007825032230 H -4.427995350354 -5.173466940680 -1.371603320025 1.007825032230 H -10.350851846823 -0.535063055350 0.432315425439 1.007825032230 H -8.896361319868 -4.950354139109 0.137978562741 1.007825032230 N 1.999264556953 -2.386712408804 -1.454951334850 14.003074004430 C 3.525720182238 -4.261600007883 -0.193332492356 12.000000000000 H 1.275085657573 1.412021209098 -4.428790529489 1.007825032230 C 3.045270335054 4.435134653410 -2.707885978730 12.000000000000 C 2.975235308502 0.156513325153 -1.152765192334 12.000000000000 H 2.429466775434 5.758838293469 -4.145597022705 1.007825032230 C 5.294298346848 -3.654074280172 1.524607909592 12.000000000000 H 6.341190104145 -5.086789077244 2.554505227562 1.007825032230 N 5.801268156943 -1.100457112326 2.258659172888 14.003074004430 C 4.728454440568 0.753806960682 0.578713623316 12.000000000000 H 7.663681144744 -0.768385669231 2.659477057187 1.007825032230 N 1.697813763564 2.064917598122 -2.655909364005 14.003074004430 N 5.509498430494 3.329886206941 1.013372477406 14.003074004430 H 1.710225579242 -2.819779943421 -3.322146217920 1.007825032230 H 5.749154612663 6.845167576758 -0.956830242927 1.007825032230 C 4.822817744567 5.015571837413 -0.989000014521 12.000000000000 H 7.369553399139 3.467045533791 1.523129576844 1.007825032230 H 3.051723485210 -6.205710334738 -0.636788380607 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02628 B = 0.00913 C = 0.00765 [cm^-1] Rotational constants: A = 787.74655 B = 273.67357 C = 229.20739 [MHz] Nuclear repulsion = 1186.387697582035798 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 662082 Total Blocks = 4762 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.940 GiB; user supplied 2.479 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2538 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8022 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.109 [GiB]. Minimum eigenvalue in the overlap matrix is 9.4132673937E-04. Reciprocal condition number of the overlap matrix is 1.6674134378E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.55717135265184 -7.72557e+02 0.00000e+00 @DF-RKS iter 1: -772.35524180140567 2.01930e-01 4.26048e-03 DIIS/ADIIS @DF-RKS iter 2: -771.76982396310791 5.85418e-01 5.36937e-03 DIIS/ADIIS @DF-RKS iter 3: -773.23578340883637 -1.46596e+00 9.56007e-04 DIIS/ADIIS @DF-RKS iter 4: -773.26759541648539 -3.18120e-02 5.85730e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28194108418393 -1.43457e-02 2.52199e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28500680610830 -3.06572e-03 7.26166e-05 DIIS @DF-RKS iter 7: -773.28524703626090 -2.40230e-04 1.62267e-05 DIIS @DF-RKS iter 8: -773.28525658208628 -9.54583e-06 7.50573e-06 DIIS @DF-RKS iter 9: -773.28525897376073 -2.39167e-06 3.25156e-06 DIIS @DF-RKS iter 10: -773.28525949958828 -5.25828e-07 6.86995e-07 DIIS @DF-RKS iter 11: -773.28525952207735 -2.24891e-08 2.10513e-07 DIIS @DF-RKS iter 12: -773.28525952401640 -1.93904e-09 6.87140e-08 DIIS @DF-RKS iter 13: -773.28525952422740 -2.11003e-10 2.17023e-08 DIIS @DF-RKS iter 14: -773.28525952424548 -1.80762e-11 9.93258e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000615769 ; deviation = 6.158e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.362062 2A -14.361471 3A -14.358573 4A -14.357936 5A -14.304213 6A -14.297746 7A -14.296042 8A -10.250088 9A -10.244566 10A -10.225011 11A -10.223964 12A -10.222018 13A -10.220707 14A -10.212693 15A -10.179285 16A -10.175502 17A -10.149845 18A -0.987764 19A -0.935801 20A -0.932038 21A -0.922663 22A -0.884604 23A -0.865570 24A -0.835170 25A -0.774437 26A -0.721875 27A -0.708575 28A -0.708045 29A -0.653854 30A -0.647702 31A -0.583337 32A -0.572689 33A -0.567661 34A -0.536870 35A -0.528996 36A -0.506919 37A -0.496135 38A -0.492506 39A -0.485989 40A -0.483878 41A -0.463976 42A -0.451497 43A -0.439217 44A -0.437044 45A -0.427630 46A -0.420659 47A -0.402946 48A -0.385847 49A -0.377586 50A -0.376909 51A -0.366024 52A -0.353853 53A -0.347612 54A -0.338128 55A -0.306088 56A -0.284853 57A -0.277863 58A -0.254463 59A -0.198243 60A -0.191082 61A -0.150238 62A -0.114261 Virtual: 63A -0.007922 64A 0.026628 65A 0.036743 66A 0.038473 67A 0.047733 68A 0.049760 69A 0.083202 70A 0.084330 71A 0.091813 72A 0.099327 73A 0.102997 74A 0.106536 75A 0.113812 76A 0.122145 77A 0.127726 78A 0.147186 79A 0.148168 80A 0.150011 81A 0.161689 82A 0.180757 83A 0.194326 84A 0.198481 85A 0.204904 86A 0.217099 87A 0.242602 88A 0.261277 89A 0.267318 90A 0.275205 91A 0.285795 92A 0.314041 93A 0.344758 94A 0.353708 95A 0.363738 96A 0.374944 97A 0.402358 98A 0.414749 99A 0.425645 100A 0.432928 101A 0.438499 102A 0.445316 103A 0.450356 104A 0.457299 105A 0.466813 106A 0.474439 107A 0.479183 108A 0.492746 109A 0.501166 110A 0.506624 111A 0.518320 112A 0.526970 113A 0.535510 114A 0.539181 115A 0.547098 116A 0.547881 117A 0.553194 118A 0.561705 119A 0.565308 120A 0.577667 121A 0.584204 122A 0.590871 123A 0.595472 124A 0.606817 125A 0.607967 126A 0.629682 127A 0.633624 128A 0.644975 129A 0.648220 130A 0.651124 131A 0.656790 132A 0.663590 133A 0.670034 134A 0.672136 135A 0.690539 136A 0.708856 137A 0.711998 138A 0.726441 139A 0.737560 140A 0.742505 141A 0.750267 142A 0.765141 143A 0.772273 144A 0.779856 145A 0.793873 146A 0.807790 147A 0.822577 148A 0.830784 149A 0.845557 150A 0.860311 151A 0.879192 152A 0.886431 153A 0.896774 154A 0.905369 155A 0.914071 156A 0.920838 157A 0.933115 158A 0.951288 159A 0.968560 160A 0.974102 161A 0.982241 162A 0.987156 163A 0.996381 164A 0.998191 165A 1.006047 166A 1.017006 167A 1.022944 168A 1.029884 169A 1.035125 170A 1.038485 171A 1.042791 172A 1.058736 173A 1.073612 174A 1.075385 175A 1.089591 176A 1.096443 177A 1.108023 178A 1.124544 179A 1.129495 180A 1.152160 181A 1.164739 182A 1.186949 183A 1.255013 184A 1.274599 185A 1.293988 186A 1.302542 187A 1.321735 188A 1.331411 189A 1.339541 190A 1.358779 191A 1.380261 192A 1.386982 193A 1.406041 194A 1.412247 195A 1.419248 196A 1.438027 197A 1.449744 198A 1.466551 199A 1.473038 200A 1.476528 201A 1.487046 202A 1.502409 203A 1.525609 204A 1.541369 205A 1.547077 206A 1.550954 207A 1.557135 208A 1.563376 209A 1.568436 210A 1.574613 211A 1.592618 212A 1.596483 213A 1.602282 214A 1.612430 215A 1.614303 216A 1.621852 217A 1.625671 218A 1.637925 219A 1.645927 220A 1.656611 221A 1.683470 222A 1.685649 223A 1.692380 224A 1.703102 225A 1.705889 226A 1.717769 227A 1.731208 228A 1.750961 229A 1.760329 230A 1.765406 231A 1.784021 232A 1.792496 233A 1.801721 234A 1.811551 235A 1.823970 236A 1.829451 237A 1.841772 238A 1.861370 239A 1.872921 240A 1.901236 241A 1.911951 242A 1.923728 243A 1.930453 244A 1.933996 245A 1.946977 246A 1.955147 247A 1.965327 248A 1.976912 249A 1.986029 250A 2.001511 251A 2.013414 252A 2.020106 253A 2.041203 254A 2.061693 255A 2.067493 256A 2.081698 257A 2.090148 258A 2.100669 259A 2.117180 260A 2.120165 261A 2.135421 262A 2.140706 263A 2.162195 264A 2.195171 265A 2.201584 266A 2.231680 267A 2.247121 268A 2.271637 269A 2.275090 270A 2.325952 271A 2.329142 272A 2.340717 273A 2.363881 274A 2.377130 275A 2.391004 276A 2.401918 277A 2.409868 278A 2.418414 279A 2.426316 280A 2.455086 281A 2.519972 282A 2.532825 283A 2.538073 284A 2.551309 285A 2.564438 286A 2.574010 287A 2.590762 288A 2.594603 289A 2.606774 290A 2.623798 291A 2.629360 292A 2.649979 293A 2.674221 294A 2.691311 295A 2.695981 296A 2.719167 297A 2.728069 298A 2.734919 299A 2.831111 300A 2.842536 301A 2.864099 302A 2.872287 303A 2.881823 304A 2.903518 305A 2.915665 306A 2.940772 307A 2.958928 308A 2.983630 309A 3.016168 310A 3.222110 311A 3.341908 312A 3.355602 313A 3.411533 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28525952424548 => Energetics <= Nuclear Repulsion Energy = 1186.3876975820357984 One-Electron Energy = -3405.0294876854272843 Two-Electron Energy = 1533.0199767145138594 DFT Exchange-Correlation Energy = -87.6358584253678714 Empirical Dispersion Energy = -0.0275877100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2852595242454754 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 3.3738900 -0.8964915 2.4773984 Dipole Y : 0.3945999 -0.0914923 0.3031077 Dipole Z : 0.4376529 -1.6763199 -1.2386671 Magnitude : 2.7863369 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:32:06 2023 Module time: user time = 174.45 seconds = 2.91 minutes system time = 6.01 seconds = 0.10 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 326.00 seconds = 5.43 minutes system time = 10.67 seconds = 0.18 minutes total time = 32 seconds = 0.53 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:32:06 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.500818233168 0.816212954996 0.781712028830 12.000000000000 C -6.916130616673 1.006491009246 1.604109670348 12.000000000000 C -7.656915295408 -3.307108601572 0.184270824588 12.000000000000 N -8.708116875490 -1.091446123372 1.309033074358 14.003074004430 C -5.252413298073 -3.446076774269 -0.630458308313 12.000000000000 H -7.526548759191 2.536437998035 2.826204286216 1.007825032230 H -1.207555135549 2.651336162154 -0.044694969019 1.007825032230 N -2.599306339399 2.602737036037 1.290144751508 14.003074004430 N -3.626523137553 -1.276486461515 -0.660417194826 14.003074004430 H -3.241308476207 4.345878674415 1.766206673526 1.007825032230 H -1.746354774406 -1.654966157847 -0.369039567651 1.007825032230 H -4.427995350354 -5.173466940680 -1.371603320025 1.007825032230 H -10.350851846823 -0.535063055350 0.432315425439 1.007825032230 H -8.896361319868 -4.950354139109 0.137978562741 1.007825032230 N 1.999264556953 -2.386712408804 -1.454951334850 14.003074004430 C 3.525720182238 -4.261600007883 -0.193332492356 12.000000000000 H 1.275085657573 1.412021209098 -4.428790529489 1.007825032230 C 3.045270335054 4.435134653410 -2.707885978730 12.000000000000 C 2.975235308502 0.156513325153 -1.152765192334 12.000000000000 H 2.429466775434 5.758838293469 -4.145597022705 1.007825032230 C 5.294298346848 -3.654074280172 1.524607909592 12.000000000000 H 6.341190104145 -5.086789077244 2.554505227562 1.007825032230 N 5.801268156943 -1.100457112326 2.258659172888 14.003074004430 C 4.728454440568 0.753806960682 0.578713623316 12.000000000000 H 7.663681144744 -0.768385669231 2.659477057187 1.007825032230 N 1.697813763564 2.064917598122 -2.655909364005 14.003074004430 N 5.509498430494 3.329886206941 1.013372477406 14.003074004430 H 1.710225579242 -2.819779943421 -3.322146217920 1.007825032230 H 5.749154612663 6.845167576758 -0.956830242927 1.007825032230 C 4.822817744567 5.015571837413 -0.989000014521 12.000000000000 H 7.369553399139 3.467045533791 1.523129576844 1.007825032230 H 3.051723485210 -6.205710334738 -0.636788380607 1.007825032230 Nuclear repulsion = 1186.387697582035798 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 662082 Total Blocks = 4762 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002295284481 -0.008934224631 0.001660485803 2 0.002435142299 0.019519980073 0.005852088955 3 -0.001839274450 -0.008047986305 -0.002844218997 4 -0.004501077893 -0.004387947141 -0.001628140554 5 -0.000756685398 -0.013882817487 -0.002342622831 6 0.001056999287 -0.003366107914 -0.000534352722 7 0.002896270798 -0.002510328423 0.003743967161 8 0.002267116120 0.010886782199 -0.003829136236 9 0.004151733613 0.000639473488 -0.000338044667 10 0.000445085386 0.000732065644 0.000952126894 11 0.003970137570 0.003220673016 -0.000572264419 12 -0.000707251270 0.003175576275 -0.000290600974 13 -0.005649142871 0.001697294980 0.000309727533 14 0.000875203058 0.001689032725 0.001122388948 15 -0.004245656711 -0.006869916376 -0.008095550249 16 -0.000649867556 -0.010920129018 0.001344271406 17 -0.001460487396 -0.001208874842 -0.002037307638 18 -0.002074689267 0.010189806941 -0.004404424240 19 0.000941422195 0.002597387080 0.011016244110 20 0.000551371766 -0.003053632084 0.001525201482 21 0.002981547204 -0.010456810649 0.003400724728 22 -0.000617858135 0.002462690898 -0.001204315134 23 0.007949199836 -0.002993749657 0.006086823078 24 -0.010552052207 -0.001430098206 -0.003881400714 25 0.001865469570 0.001394210552 0.003021871289 26 -0.005848440415 0.001938363263 -0.009985927538 27 0.007070883024 0.006642235784 0.003338205259 28 -0.002548687354 -0.000419551098 -0.001487939236 29 -0.000313691416 -0.002940793464 0.000386318264 30 0.002091879260 0.010722596419 -0.002631918756 31 0.002129214786 0.000587877715 0.002869843808 32 0.000373774148 0.003283610932 -0.000483548181 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:32:14 2023 Module time: user time = 76.31 seconds = 1.27 minutes system time = 1.87 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 402.73 seconds = 6.71 minutes system time = 12.56 seconds = 0.21 minutes total time = 40 seconds = 0.67 minutes Psi4 stopped on: Monday, 04 September 2023 02:32PM Psi4 wall time for execution: 0:00:25.69 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.500818233167505, 0.8162129549958169, 0.7817120288298021, -6.916130616672722, 1.0064910092463266, 1.6041096703476474, -7.65691529540761, -3.3071086015719247, 0.18427082458800503, -8.708116875490196, -1.0914461233720296, 1.3090330743576222, -5.252413298072947, -3.4460767742694816, -0.6304583083127325, -7.52654875919065, 2.536437998034706, 2.826204286215925, -1.2075551355493859, 2.651336162154468, -0.04469496901938198, -2.599306339399467, 2.602737036036701, 1.2901447515076176, -3.626523137552517, -1.2764864615151312, -0.6604171948262457, -3.241308476207018, 4.345878674415449, 1.7662066735262139, -1.7463547744057244, -1.65496615784676, -0.36903956765145307, -4.427995350354376, -5.1734669406801785, -1.3716033200252227, -10.350851846823085, -0.5350630553498388, 0.4323154254388431, -8.896361319868056, -4.950354139109389, 0.1379785627406284, 1.9992645569529246, -2.386712408804412, -1.4549513348502692, 3.5257201822382145, -4.261600007882659, -0.19333249235568148, 1.2750856575728842, 1.4120212090980828, -4.428790529488919, 3.0452703350535657, 4.435134653410083, -2.707885978729838, 2.9752353085015395, 0.15651332515347868, -1.1527651923337854, 2.429466775434262, 5.758838293468803, -4.145597022704566, 5.294298346847859, -3.654074280172356, 1.5246079095920513, 6.341190104145159, -5.086789077243986, 2.554505227562281, 5.801268156942911, -1.1004571123259241, 2.2586591728884917, 4.728454440567606, 0.7538069606821384, 0.5787136233164749, 7.663681144743697, -0.7683856692312526, 2.6594770571874995, 1.6978137635636394, 2.0649175981216383, -2.6559093640053004, 5.509498430494347, 3.3298862069407344, 1.013372477405786, 1.7102255792419534, -2.819779943420736, -3.322146217919741, 5.749154612663325, 6.845167576757778, -0.956830242926717, 4.8228177445669935, 5.015571837413352, -0.9890000145207097, 7.369553399138524, 3.4670455337910036, 1.523129576844106, 3.0517234852103456, -6.205710334737903, -0.6367883806069623], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:32:14 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.500818233168 0.816212954996 0.781712028830 12.000000000000 C -6.916130616673 1.006491009246 1.604109670348 12.000000000000 C -7.656915295408 -3.307108601572 0.184270824588 12.000000000000 N -8.708116875490 -1.091446123372 1.309033074358 14.003074004430 C -5.252413298073 -3.446076774269 -0.630458308313 12.000000000000 H -7.526548759191 2.536437998035 2.826204286216 1.007825032230 H -1.207555135549 2.651336162154 -0.044694969019 1.007825032230 N -2.599306339399 2.602737036037 1.290144751508 14.003074004430 N -3.626523137553 -1.276486461515 -0.660417194826 14.003074004430 H -3.241308476207 4.345878674415 1.766206673526 1.007825032230 H -1.746354774406 -1.654966157847 -0.369039567651 1.007825032230 H -4.427995350354 -5.173466940680 -1.371603320025 1.007825032230 H -10.350851846823 -0.535063055350 0.432315425439 1.007825032230 H -8.896361319868 -4.950354139109 0.137978562741 1.007825032230 Gh(N) 1.999264556953 -2.386712408804 -1.454951334850 14.003074004430 Gh(C) 3.525720182238 -4.261600007883 -0.193332492356 12.000000000000 Gh(H) 1.275085657573 1.412021209098 -4.428790529489 1.007825032230 Gh(C) 3.045270335054 4.435134653410 -2.707885978730 12.000000000000 Gh(C) 2.975235308502 0.156513325153 -1.152765192334 12.000000000000 Gh(H) 2.429466775434 5.758838293469 -4.145597022705 1.007825032230 Gh(C) 5.294298346848 -3.654074280172 1.524607909592 12.000000000000 Gh(H) 6.341190104145 -5.086789077244 2.554505227562 1.007825032230 Gh(N) 5.801268156943 -1.100457112326 2.258659172888 14.003074004430 Gh(C) 4.728454440568 0.753806960682 0.578713623316 12.000000000000 Gh(H) 7.663681144744 -0.768385669231 2.659477057187 1.007825032230 Gh(N) 1.697813763564 2.064917598122 -2.655909364005 14.003074004430 Gh(N) 5.509498430494 3.329886206941 1.013372477406 14.003074004430 Gh(H) 1.710225579242 -2.819779943421 -3.322146217920 1.007825032230 Gh(H) 5.749154612663 6.845167576758 -0.956830242927 1.007825032230 Gh(C) 4.822817744567 5.015571837413 -0.989000014521 12.000000000000 Gh(H) 7.369553399139 3.467045533791 1.523129576844 1.007825032230 Gh(H) 3.051723485210 -6.205710334738 -0.636788380607 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02628 B = 0.00913 C = 0.00765 [cm^-1] Rotational constants: A = 787.74655 B = 273.67357 C = 229.20739 [MHz] Nuclear repulsion = 293.657306598095488 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 662082 Total Blocks = 4762 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.940 GiB; user supplied 2.479 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2538 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8022 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.109 [GiB]. Minimum eigenvalue in the overlap matrix is 9.4132673937E-04. Reciprocal condition number of the overlap matrix is 1.6674134378E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.41879948480772 -3.20419e+02 0.00000e+00 @DF-RKS iter 1: -320.41257077921597 6.22871e-03 2.97551e-03 DIIS/ADIIS @DF-RKS iter 2: -319.26579076810771 1.14678e+00 4.66447e-03 DIIS/ADIIS @DF-RKS iter 3: -320.76905026006239 -1.50326e+00 1.28636e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85109186126510 -8.20416e-02 4.46145e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85747459266798 -6.38273e-03 2.70252e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86102151019736 -3.54692e-03 9.86528e-05 DIIS @DF-RKS iter 7: -320.86148661697109 -4.65107e-04 1.78773e-05 DIIS @DF-RKS iter 8: -320.86149644770853 -9.83074e-06 1.08196e-05 DIIS @DF-RKS iter 9: -320.86150163683675 -5.18913e-06 1.63963e-06 DIIS @DF-RKS iter 10: -320.86150172713195 -9.02952e-08 8.70287e-07 DIIS @DF-RKS iter 11: -320.86150176265295 -3.55210e-08 1.47335e-07 DIIS @DF-RKS iter 12: -320.86150176367886 -1.02591e-09 4.05376e-08 DIIS @DF-RKS iter 13: -320.86150176376981 -9.09495e-11 1.27902e-08 DIIS @DF-RKS iter 14: -320.86150176377731 -7.50333e-12 4.58439e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000682091 ; deviation = 6.821e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339700 2A -14.335470 3A -14.320088 4A -10.241231 5A -10.200938 6A -10.197061 7A -10.178176 8A -0.953768 9A -0.892715 10A -0.866170 11A -0.733682 12A -0.680580 13A -0.609768 14A -0.534782 15A -0.515833 16A -0.509496 17A -0.464339 18A -0.449932 19A -0.427901 20A -0.400686 21A -0.382181 22A -0.361988 23A -0.311766 24A -0.280497 25A -0.218961 26A -0.140221 Virtual: 27A 0.010698 28A 0.025891 29A 0.047679 30A 0.073949 31A 0.085202 32A 0.092708 33A 0.102960 34A 0.106031 35A 0.121385 36A 0.130228 37A 0.137656 38A 0.143687 39A 0.154154 40A 0.166478 41A 0.197775 42A 0.208385 43A 0.215824 44A 0.226279 45A 0.238439 46A 0.253621 47A 0.269716 48A 0.282128 49A 0.289729 50A 0.317609 51A 0.327995 52A 0.336019 53A 0.340709 54A 0.345146 55A 0.394951 56A 0.402585 57A 0.403935 58A 0.411317 59A 0.420125 60A 0.441485 61A 0.444347 62A 0.457156 63A 0.460844 64A 0.471402 65A 0.482368 66A 0.492226 67A 0.497387 68A 0.503246 69A 0.522397 70A 0.525448 71A 0.532699 72A 0.545260 73A 0.545950 74A 0.559886 75A 0.569423 76A 0.586788 77A 0.592226 78A 0.608314 79A 0.612942 80A 0.620664 81A 0.638486 82A 0.642991 83A 0.647204 84A 0.674707 85A 0.690100 86A 0.697069 87A 0.705413 88A 0.711548 89A 0.718496 90A 0.734116 91A 0.739319 92A 0.749773 93A 0.753722 94A 0.766719 95A 0.778579 96A 0.788057 97A 0.806844 98A 0.815613 99A 0.825695 100A 0.832211 101A 0.842121 102A 0.866080 103A 0.879701 104A 0.903734 105A 0.909057 106A 0.920631 107A 0.930538 108A 0.946741 109A 0.969290 110A 0.977919 111A 0.984347 112A 0.991603 113A 1.009267 114A 1.026454 115A 1.028173 116A 1.037440 117A 1.042410 118A 1.054127 119A 1.068854 120A 1.072032 121A 1.090135 122A 1.130257 123A 1.142195 124A 1.162199 125A 1.196594 126A 1.268907 127A 1.305845 128A 1.325734 129A 1.355207 130A 1.387918 131A 1.396678 132A 1.420719 133A 1.430620 134A 1.439551 135A 1.452866 136A 1.471146 137A 1.497505 138A 1.531128 139A 1.549443 140A 1.573008 141A 1.583133 142A 1.594761 143A 1.609328 144A 1.626135 145A 1.637877 146A 1.644756 147A 1.651265 148A 1.664305 149A 1.676200 150A 1.702213 151A 1.707171 152A 1.717329 153A 1.727756 154A 1.731374 155A 1.741544 156A 1.745142 157A 1.754083 158A 1.766406 159A 1.768280 160A 1.774913 161A 1.792955 162A 1.810527 163A 1.816945 164A 1.833289 165A 1.841858 166A 1.861479 167A 1.876790 168A 1.888116 169A 1.915311 170A 1.930624 171A 1.936922 172A 1.950808 173A 1.959020 174A 1.969144 175A 1.970943 176A 1.982378 177A 1.988573 178A 1.991641 179A 2.018130 180A 2.019896 181A 2.028444 182A 2.037811 183A 2.046493 184A 2.055863 185A 2.058608 186A 2.066981 187A 2.071274 188A 2.077805 189A 2.086690 190A 2.097724 191A 2.115233 192A 2.122736 193A 2.134722 194A 2.161905 195A 2.183051 196A 2.187897 197A 2.198665 198A 2.205684 199A 2.223838 200A 2.233215 201A 2.241283 202A 2.250195 203A 2.258943 204A 2.299307 205A 2.302681 206A 2.312692 207A 2.333308 208A 2.350864 209A 2.351766 210A 2.371671 211A 2.383544 212A 2.391963 213A 2.401381 214A 2.413576 215A 2.421769 216A 2.430978 217A 2.461702 218A 2.481314 219A 2.495346 220A 2.496412 221A 2.508661 222A 2.526682 223A 2.551088 224A 2.561172 225A 2.565726 226A 2.589123 227A 2.595400 228A 2.602733 229A 2.636547 230A 2.650415 231A 2.670293 232A 2.686942 233A 2.698017 234A 2.701446 235A 2.705098 236A 2.722570 237A 2.749636 238A 2.773013 239A 2.776346 240A 2.786305 241A 2.807825 242A 2.834821 243A 2.847372 244A 2.879970 245A 2.896775 246A 2.916793 247A 2.924497 248A 2.938245 249A 2.958671 250A 2.970744 251A 3.004486 252A 3.025085 253A 3.076608 254A 3.102055 255A 3.121557 256A 3.163637 257A 3.187223 258A 3.202749 259A 3.204028 260A 3.224026 261A 3.236121 262A 3.363368 263A 3.382629 264A 3.415078 265A 3.494647 266A 3.582106 267A 3.637289 268A 3.671155 269A 3.683375 270A 3.720184 271A 3.733352 272A 3.750387 273A 3.770826 274A 3.777399 275A 3.845795 276A 3.905490 277A 3.916380 278A 4.028509 279A 4.055619 280A 4.156057 281A 4.201833 282A 4.234082 283A 4.289519 284A 4.401875 285A 4.434047 286A 4.470573 287A 4.586357 288A 4.602350 289A 4.679229 290A 4.726600 291A 4.736866 292A 4.759952 293A 5.111197 294A 5.152029 295A 5.384520 296A 5.495159 297A 5.512692 298A 5.649615 299A 5.713160 300A 5.730546 301A 5.764087 302A 5.858672 303A 5.930422 304A 18.112718 305A 18.134994 306A 18.192840 307A 18.602346 308A 18.682121 309A 18.759375 310A 25.217866 311A 25.256646 312A 25.302187 313A 25.341832 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86150176377731 => Energetics <= Nuclear Repulsion Energy = 293.6573065980954880 One-Electron Energy = -1015.7168423259739711 Two-Electron Energy = 437.6749845133068675 DFT Exchange-Correlation Energy = -36.4694444292056517 Empirical Dispersion Energy = -0.0075061200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8615017637772553 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.3701107 -287.8922648 0.4778459 Dipole Y : 31.1371483 -30.7194548 0.4176935 Dipole Z : -28.9590555 28.5864968 -0.3725586 Magnitude : 0.7359379 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:32:30 2023 Module time: user time = 160.88 seconds = 2.68 minutes system time = 3.04 seconds = 0.05 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 564.86 seconds = 9.41 minutes system time = 15.65 seconds = 0.26 minutes total time = 56 seconds = 0.93 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:32:30 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.500818233168 0.816212954996 0.781712028830 12.000000000000 C -6.916130616673 1.006491009246 1.604109670348 12.000000000000 C -7.656915295408 -3.307108601572 0.184270824588 12.000000000000 N -8.708116875490 -1.091446123372 1.309033074358 14.003074004430 C -5.252413298073 -3.446076774269 -0.630458308313 12.000000000000 H -7.526548759191 2.536437998035 2.826204286216 1.007825032230 H -1.207555135549 2.651336162154 -0.044694969019 1.007825032230 N -2.599306339399 2.602737036037 1.290144751508 14.003074004430 N -3.626523137553 -1.276486461515 -0.660417194826 14.003074004430 H -3.241308476207 4.345878674415 1.766206673526 1.007825032230 H -1.746354774406 -1.654966157847 -0.369039567651 1.007825032230 H -4.427995350354 -5.173466940680 -1.371603320025 1.007825032230 H -10.350851846823 -0.535063055350 0.432315425439 1.007825032230 H -8.896361319868 -4.950354139109 0.137978562741 1.007825032230 Gh(N) 1.999264556953 -2.386712408804 -1.454951334850 14.003074004430 Gh(C) 3.525720182238 -4.261600007883 -0.193332492356 12.000000000000 Gh(H) 1.275085657573 1.412021209098 -4.428790529489 1.007825032230 Gh(C) 3.045270335054 4.435134653410 -2.707885978730 12.000000000000 Gh(C) 2.975235308502 0.156513325153 -1.152765192334 12.000000000000 Gh(H) 2.429466775434 5.758838293469 -4.145597022705 1.007825032230 Gh(C) 5.294298346848 -3.654074280172 1.524607909592 12.000000000000 Gh(H) 6.341190104145 -5.086789077244 2.554505227562 1.007825032230 Gh(N) 5.801268156943 -1.100457112326 2.258659172888 14.003074004430 Gh(C) 4.728454440568 0.753806960682 0.578713623316 12.000000000000 Gh(H) 7.663681144744 -0.768385669231 2.659477057187 1.007825032230 Gh(N) 1.697813763564 2.064917598122 -2.655909364005 14.003074004430 Gh(N) 5.509498430494 3.329886206941 1.013372477406 14.003074004430 Gh(H) 1.710225579242 -2.819779943421 -3.322146217920 1.007825032230 Gh(H) 5.749154612663 6.845167576758 -0.956830242927 1.007825032230 Gh(C) 4.822817744567 5.015571837413 -0.989000014521 12.000000000000 Gh(H) 7.369553399139 3.467045533791 1.523129576844 1.007825032230 Gh(H) 3.051723485210 -6.205710334738 -0.636788380607 1.007825032230 Nuclear repulsion = 293.657306598095488 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 662082 Total Blocks = 4762 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.001294337720 -0.006581462291 0.001658942894 2 0.001411549688 0.021614995393 0.006161778316 3 -0.003117513690 -0.009368049366 -0.003194449871 4 -0.006288902238 -0.005799998959 -0.000889420672 5 0.001058236769 -0.008770923320 -0.001936356077 6 0.001119262313 -0.003756812836 0.000287831432 7 0.005840399584 -0.004439975038 0.000671815353 8 -0.003237516080 0.010602055113 -0.003029709134 9 -0.001403530011 -0.000370776578 0.002279583648 10 -0.000679176003 -0.000210835529 0.001781207484 11 0.008081234671 0.001749495469 -0.004014956242 12 -0.000232781917 0.002608092641 -0.000069245009 13 -0.005747725412 0.001525886727 -0.000603305073 14 0.000446911776 0.001362273117 0.001329886791 15 0.000265790680 -0.000113321369 0.000070157618 16 0.000042013103 -0.000031982674 0.000002838774 17 0.000263355699 0.000045630776 -0.000142900003 18 0.000041725124 0.000028544406 0.000000678880 19 0.000229706014 -0.000138670214 -0.000229324000 20 0.000012607867 0.000000562529 -0.000014447736 21 0.000005809287 -0.000001044144 0.000017100386 22 -0.000000387968 -0.000001944227 0.000000387011 23 0.000009794426 -0.000008325060 0.000002604613 24 0.000085927752 -0.000035344944 -0.000042201263 25 0.000000171397 0.000000599097 0.000000052956 26 0.000232457592 0.000112956013 -0.000021427563 27 0.000016393060 0.000029966385 0.000024111051 28 0.000192009894 -0.000044996048 -0.000061397362 29 -0.000004075348 0.000004531976 0.000005466888 30 0.000058230106 0.000003932340 -0.000031928348 31 0.000001009500 -0.000000789040 -0.000000888253 32 0.000005924915 -0.000004318105 -0.000002646896 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:32:38 2023 Module time: user time = 76.82 seconds = 1.28 minutes system time = 1.58 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 642.30 seconds = 10.71 minutes system time = 17.26 seconds = 0.29 minutes total time = 64 seconds = 1.07 minutes Psi4 stopped on: Monday, 04 September 2023 02:32PM Psi4 wall time for execution: 0:00:24.02 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.500818233167505, 0.8162129549958169, 0.7817120288298021, -6.916130616672722, 1.0064910092463266, 1.6041096703476474, -7.65691529540761, -3.3071086015719247, 0.18427082458800503, -8.708116875490196, -1.0914461233720296, 1.3090330743576222, -5.252413298072947, -3.4460767742694816, -0.6304583083127325, -7.52654875919065, 2.536437998034706, 2.826204286215925, -1.2075551355493859, 2.651336162154468, -0.04469496901938198, -2.599306339399467, 2.602737036036701, 1.2901447515076176, -3.626523137552517, -1.2764864615151312, -0.6604171948262457, -3.241308476207018, 4.345878674415449, 1.7662066735262139, -1.7463547744057244, -1.65496615784676, -0.36903956765145307, -4.427995350354376, -5.1734669406801785, -1.3716033200252227, -10.350851846823085, -0.5350630553498388, 0.4323154254388431, -8.896361319868056, -4.950354139109389, 0.1379785627406284, 1.9992645569529246, -2.386712408804412, -1.4549513348502692, 3.5257201822382145, -4.261600007882659, -0.19333249235568148, 1.2750856575728842, 1.4120212090980828, -4.428790529488919, 3.0452703350535657, 4.435134653410083, -2.707885978729838, 2.9752353085015395, 0.15651332515347868, -1.1527651923337854, 2.429466775434262, 5.758838293468803, -4.145597022704566, 5.294298346847859, -3.654074280172356, 1.5246079095920513, 6.341190104145159, -5.086789077243986, 2.554505227562281, 5.801268156942911, -1.1004571123259241, 2.2586591728884917, 4.728454440567606, 0.7538069606821384, 0.5787136233164749, 7.663681144743697, -0.7683856692312526, 2.6594770571874995, 1.6978137635636394, 2.0649175981216383, -2.6559093640053004, 5.509498430494347, 3.3298862069407344, 1.013372477405786, 1.7102255792419534, -2.819779943420736, -3.322146217919741, 5.749154612663325, 6.845167576757778, -0.956830242926717, 4.8228177445669935, 5.015571837413352, -0.9890000145207097, 7.369553399138524, 3.4670455337910036, 1.523129576844106, 3.0517234852103456, -6.205710334737903, -0.6367883806069623], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:32:38 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.500818233168 0.816212954996 0.781712028830 12.000000000000 Gh(C) -6.916130616673 1.006491009246 1.604109670348 12.000000000000 Gh(C) -7.656915295408 -3.307108601572 0.184270824588 12.000000000000 Gh(N) -8.708116875490 -1.091446123372 1.309033074358 14.003074004430 Gh(C) -5.252413298073 -3.446076774269 -0.630458308313 12.000000000000 Gh(H) -7.526548759191 2.536437998035 2.826204286216 1.007825032230 Gh(H) -1.207555135549 2.651336162154 -0.044694969019 1.007825032230 Gh(N) -2.599306339399 2.602737036037 1.290144751508 14.003074004430 Gh(N) -3.626523137553 -1.276486461515 -0.660417194826 14.003074004430 Gh(H) -3.241308476207 4.345878674415 1.766206673526 1.007825032230 Gh(H) -1.746354774406 -1.654966157847 -0.369039567651 1.007825032230 Gh(H) -4.427995350354 -5.173466940680 -1.371603320025 1.007825032230 Gh(H) -10.350851846823 -0.535063055350 0.432315425439 1.007825032230 Gh(H) -8.896361319868 -4.950354139109 0.137978562741 1.007825032230 N 1.999264556953 -2.386712408804 -1.454951334850 14.003074004430 C 3.525720182238 -4.261600007883 -0.193332492356 12.000000000000 H 1.275085657573 1.412021209098 -4.428790529489 1.007825032230 C 3.045270335054 4.435134653410 -2.707885978730 12.000000000000 C 2.975235308502 0.156513325153 -1.152765192334 12.000000000000 H 2.429466775434 5.758838293469 -4.145597022705 1.007825032230 C 5.294298346848 -3.654074280172 1.524607909592 12.000000000000 H 6.341190104145 -5.086789077244 2.554505227562 1.007825032230 N 5.801268156943 -1.100457112326 2.258659172888 14.003074004430 C 4.728454440568 0.753806960682 0.578713623316 12.000000000000 H 7.663681144744 -0.768385669231 2.659477057187 1.007825032230 N 1.697813763564 2.064917598122 -2.655909364005 14.003074004430 N 5.509498430494 3.329886206941 1.013372477406 14.003074004430 H 1.710225579242 -2.819779943421 -3.322146217920 1.007825032230 H 5.749154612663 6.845167576758 -0.956830242927 1.007825032230 C 4.822817744567 5.015571837413 -0.989000014521 12.000000000000 H 7.369553399139 3.467045533791 1.523129576844 1.007825032230 H 3.051723485210 -6.205710334738 -0.636788380607 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02628 B = 0.00913 C = 0.00765 [cm^-1] Rotational constants: A = 787.74655 B = 273.67357 C = 229.20739 [MHz] Nuclear repulsion = 515.445870481428415 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 662082 Total Blocks = 4762 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.940 GiB; user supplied 2.479 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2538 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8022 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.109 [GiB]. Minimum eigenvalue in the overlap matrix is 9.4132673937E-04. Reciprocal condition number of the overlap matrix is 1.6674134378E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.04707653367450 -4.52047e+02 0.00000e+00 @DF-RKS iter 1: -451.89589227104966 1.51184e-01 3.12890e-03 DIIS/ADIIS @DF-RKS iter 2: -451.71125436766340 1.84638e-01 3.77049e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40287505704134 -6.91621e-01 3.69821e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40765002174652 -4.77496e-03 1.82354e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40907979853353 -1.42978e-03 5.78145e-05 DIIS @DF-RKS iter 6: -452.40915928732534 -7.94888e-05 4.10472e-05 DIIS @DF-RKS iter 7: -452.40924904632004 -8.97590e-05 3.22799e-06 DIIS @DF-RKS iter 8: -452.40924940091787 -3.54598e-07 1.90187e-06 DIIS @DF-RKS iter 9: -452.40924957034110 -1.69423e-07 4.29171e-07 DIIS @DF-RKS iter 10: -452.40924957730044 -6.95934e-09 2.28119e-07 DIIS @DF-RKS iter 11: -452.40924957993985 -2.63941e-09 4.16304e-08 DIIS @DF-RKS iter 12: -452.40924958004632 -1.06468e-10 1.19591e-08 DIIS @DF-RKS iter 13: -452.40924958005144 -5.11591e-12 7.07259e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999977019 ; deviation = -2.298e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.343445 2A -14.343050 3A -14.342895 4A -14.341864 5A -10.231957 6A -10.228420 7A -10.209942 8A -10.208611 9A -10.207560 10A -10.206909 11A -0.970415 12A -0.917738 13A -0.915264 14A -0.867189 15A -0.758832 16A -0.706752 17A -0.691460 18A -0.631547 19A -0.556823 20A -0.552609 21A -0.520969 22A -0.512377 23A -0.478844 24A -0.475606 25A -0.447726 26A -0.435889 27A -0.422696 28A -0.411992 29A -0.367931 30A -0.361407 31A -0.351154 32A -0.336446 33A -0.287510 34A -0.262465 35A -0.180451 36A -0.132067 Virtual: 37A 0.007892 38A 0.036389 39A 0.047114 40A 0.054002 41A 0.059985 42A 0.081946 43A 0.094144 44A 0.101748 45A 0.116995 46A 0.117851 47A 0.122515 48A 0.128530 49A 0.140954 50A 0.158436 51A 0.170672 52A 0.186074 53A 0.201432 54A 0.211169 55A 0.214993 56A 0.230592 57A 0.238989 58A 0.266769 59A 0.276590 60A 0.291746 61A 0.299855 62A 0.304471 63A 0.328198 64A 0.339589 65A 0.368106 66A 0.381291 67A 0.392344 68A 0.403018 69A 0.408468 70A 0.419421 71A 0.432241 72A 0.436595 73A 0.457047 74A 0.459269 75A 0.472075 76A 0.478229 77A 0.491468 78A 0.493617 79A 0.504981 80A 0.512276 81A 0.517094 82A 0.530901 83A 0.544745 84A 0.549398 85A 0.555691 86A 0.557041 87A 0.564395 88A 0.576758 89A 0.581197 90A 0.589033 91A 0.617442 92A 0.624993 93A 0.631806 94A 0.639842 95A 0.652338 96A 0.658659 97A 0.669678 98A 0.674227 99A 0.681132 100A 0.687317 101A 0.699803 102A 0.712512 103A 0.728036 104A 0.732189 105A 0.754202 106A 0.761032 107A 0.762149 108A 0.766747 109A 0.773247 110A 0.802094 111A 0.809526 112A 0.816991 113A 0.840848 114A 0.850008 115A 0.866553 116A 0.870812 117A 0.890991 118A 0.902159 119A 0.915996 120A 0.930092 121A 0.935154 122A 0.968184 123A 0.976164 124A 0.988826 125A 0.995763 126A 1.002754 127A 1.008710 128A 1.015946 129A 1.032217 130A 1.036373 131A 1.042207 132A 1.048332 133A 1.058706 134A 1.069914 135A 1.077895 136A 1.091163 137A 1.128227 138A 1.141118 139A 1.150971 140A 1.167877 141A 1.268561 142A 1.283301 143A 1.308308 144A 1.322782 145A 1.336264 146A 1.385228 147A 1.408462 148A 1.414096 149A 1.418400 150A 1.424106 151A 1.433939 152A 1.452237 153A 1.489581 154A 1.493903 155A 1.538235 156A 1.558985 157A 1.566705 158A 1.569209 159A 1.574887 160A 1.603912 161A 1.609691 162A 1.620097 163A 1.621876 164A 1.624481 165A 1.631357 166A 1.650413 167A 1.657660 168A 1.673272 169A 1.679297 170A 1.695308 171A 1.705667 172A 1.711696 173A 1.719281 174A 1.738271 175A 1.742321 176A 1.756679 177A 1.762876 178A 1.772774 179A 1.781037 180A 1.805221 181A 1.810189 182A 1.821119 183A 1.829734 184A 1.839977 185A 1.853370 186A 1.858711 187A 1.893998 188A 1.914931 189A 1.934278 190A 1.940858 191A 1.945898 192A 1.949230 193A 1.952565 194A 1.961474 195A 1.972234 196A 1.975551 197A 1.986141 198A 1.992990 199A 2.013007 200A 2.039920 201A 2.043783 202A 2.052102 203A 2.064874 204A 2.078981 205A 2.093323 206A 2.098429 207A 2.110307 208A 2.112595 209A 2.136412 210A 2.139501 211A 2.149674 212A 2.169209 213A 2.179164 214A 2.186973 215A 2.198514 216A 2.226053 217A 2.234148 218A 2.240950 219A 2.254211 220A 2.263782 221A 2.276654 222A 2.304708 223A 2.312273 224A 2.338226 225A 2.342993 226A 2.352191 227A 2.362436 228A 2.378381 229A 2.388448 230A 2.390899 231A 2.396621 232A 2.412072 233A 2.419592 234A 2.431909 235A 2.441684 236A 2.460664 237A 2.504041 238A 2.523227 239A 2.539767 240A 2.549547 241A 2.555735 242A 2.576512 243A 2.585399 244A 2.589185 245A 2.608283 246A 2.622122 247A 2.641714 248A 2.653636 249A 2.668190 250A 2.674293 251A 2.690498 252A 2.706789 253A 2.728641 254A 2.743064 255A 2.758227 256A 2.772161 257A 2.795488 258A 2.829287 259A 2.860421 260A 2.872202 261A 2.887610 262A 2.898511 263A 2.920419 264A 2.923560 265A 2.942686 266A 2.962387 267A 2.989232 268A 2.997631 269A 3.036512 270A 3.090923 271A 3.166558 272A 3.206071 273A 3.240362 274A 3.312627 275A 3.357309 276A 3.371886 277A 3.388158 278A 3.580417 279A 3.624142 280A 3.640432 281A 3.677682 282A 3.696690 283A 3.716482 284A 3.740024 285A 3.797823 286A 3.869780 287A 3.882021 288A 4.049517 289A 4.093908 290A 4.157784 291A 4.290725 292A 4.326360 293A 4.396140 294A 4.449855 295A 4.630372 296A 4.731004 297A 4.750102 298A 4.813708 299A 5.126771 300A 5.410065 301A 5.519108 302A 5.683597 303A 5.744015 304A 5.837199 305A 5.961869 306A 6.036545 307A 18.103633 308A 18.144126 309A 18.597564 310A 18.701144 311A 25.243689 312A 25.322357 313A 25.352105 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40924958005144 => Energetics <= Nuclear Repulsion Energy = 515.4458704814284147 One-Electron Energy = -1634.4940633284445539 Two-Electron Energy = 717.7920318753737092 DFT Exchange-Correlation Energy = -51.1411930784088113 Empirical Dispersion Energy = -0.0118955300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4092495800513802 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -285.8292285 286.9957733 1.1665447 Dipole Y : -30.8023833 30.6279625 -0.1744208 Dipole Z : 29.4427766 -30.2628167 -0.8200402 Magnitude : 1.4365636 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:32:53 2023 Module time: user time = 152.45 seconds = 2.54 minutes system time = 3.30 seconds = 0.06 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 795.97 seconds = 13.27 minutes system time = 20.60 seconds = 0.34 minutes total time = 79 seconds = 1.32 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:32:53 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.500818233168 0.816212954996 0.781712028830 12.000000000000 Gh(C) -6.916130616673 1.006491009246 1.604109670348 12.000000000000 Gh(C) -7.656915295408 -3.307108601572 0.184270824588 12.000000000000 Gh(N) -8.708116875490 -1.091446123372 1.309033074358 14.003074004430 Gh(C) -5.252413298073 -3.446076774269 -0.630458308313 12.000000000000 Gh(H) -7.526548759191 2.536437998035 2.826204286216 1.007825032230 Gh(H) -1.207555135549 2.651336162154 -0.044694969019 1.007825032230 Gh(N) -2.599306339399 2.602737036037 1.290144751508 14.003074004430 Gh(N) -3.626523137553 -1.276486461515 -0.660417194826 14.003074004430 Gh(H) -3.241308476207 4.345878674415 1.766206673526 1.007825032230 Gh(H) -1.746354774406 -1.654966157847 -0.369039567651 1.007825032230 Gh(H) -4.427995350354 -5.173466940680 -1.371603320025 1.007825032230 Gh(H) -10.350851846823 -0.535063055350 0.432315425439 1.007825032230 Gh(H) -8.896361319868 -4.950354139109 0.137978562741 1.007825032230 N 1.999264556953 -2.386712408804 -1.454951334850 14.003074004430 C 3.525720182238 -4.261600007883 -0.193332492356 12.000000000000 H 1.275085657573 1.412021209098 -4.428790529489 1.007825032230 C 3.045270335054 4.435134653410 -2.707885978730 12.000000000000 C 2.975235308502 0.156513325153 -1.152765192334 12.000000000000 H 2.429466775434 5.758838293469 -4.145597022705 1.007825032230 C 5.294298346848 -3.654074280172 1.524607909592 12.000000000000 H 6.341190104145 -5.086789077244 2.554505227562 1.007825032230 N 5.801268156943 -1.100457112326 2.258659172888 14.003074004430 C 4.728454440568 0.753806960682 0.578713623316 12.000000000000 H 7.663681144744 -0.768385669231 2.659477057187 1.007825032230 N 1.697813763564 2.064917598122 -2.655909364005 14.003074004430 N 5.509498430494 3.329886206941 1.013372477406 14.003074004430 H 1.710225579242 -2.819779943421 -3.322146217920 1.007825032230 H 5.749154612663 6.845167576758 -0.956830242927 1.007825032230 C 4.822817744567 5.015571837413 -0.989000014521 12.000000000000 H 7.369553399139 3.467045533791 1.523129576844 1.007825032230 H 3.051723485210 -6.205710334738 -0.636788380607 1.007825032230 Nuclear repulsion = 515.445870481428415 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 662082 Total Blocks = 4762 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000086090447 0.000026043198 -0.000054871991 2 -0.000024856807 0.000004402948 0.000020987221 3 -0.000020446443 -0.000003422395 0.000008097561 4 0.000005284478 -0.000000913358 -0.000000986624 5 -0.000043493990 0.000011185884 0.000000469113 6 0.000002189002 0.000001155537 -0.000000052951 7 -0.000070913281 0.000135828274 0.000602549180 8 -0.000189310838 -0.000037622047 0.000118892968 9 -0.000205323222 0.000014544877 -0.000103459160 10 -0.000046870918 0.000006852459 0.000018751098 11 -0.000304167271 0.000102816074 0.000951455060 12 -0.000084112409 -0.000038711980 0.000013350722 13 -0.000000228651 -0.000000139080 0.000000003564 14 -0.000000249071 0.000000302771 0.000000323958 15 -0.005541558547 -0.006430247905 -0.008395564789 16 0.001390978831 -0.013500525948 0.003399930414 17 -0.002927585505 -0.001316753983 -0.001986969376 18 0.000202201021 0.013587588836 -0.004915134314 19 0.006323323501 0.002728458395 0.011718564270 20 0.000498986287 -0.003349839647 0.001572090326 21 0.002119181372 -0.009477177526 0.003219501051 22 -0.000659618304 0.002563249665 -0.001428191687 23 0.007621816584 -0.002615582381 0.003240197405 24 -0.009850424877 -0.001217411476 -0.001516893137 25 0.001351373604 0.001484277593 0.003675642790 26 -0.006909373593 0.001266671855 -0.010468388953 27 0.007096132479 0.005387998503 0.000840409284 28 -0.002628811062 -0.000413962863 -0.002254306369 29 -0.000307265564 -0.003075846689 0.000258692378 30 0.001371246263 0.009675048974 -0.001501813939 31 0.001655990267 0.000835663615 0.003477663373 32 0.000254203075 0.003591051983 -0.000483373359 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:33:01 2023 Module time: user time = 72.26 seconds = 1.20 minutes system time = 1.59 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 868.53 seconds = 14.48 minutes system time = 22.20 seconds = 0.37 minutes total time = 87 seconds = 1.45 minutes Psi4 stopped on: Monday, 04 September 2023 02:33PM Psi4 wall time for execution: 0:00:22.89 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.263913112513 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.278421292930 -0.014508180417 -9.104020658734 -0.014508180417 -9.104020658734 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.50081823 0.81621295 0.78171203 6.000000 12.000000 -6.91613062 1.00649101 1.60410967 6.000000 12.000000 -7.65691530 -3.30710860 0.18427082 7.000000 14.003074 -8.70811688 -1.09144612 1.30903307 6.000000 12.000000 -5.25241330 -3.44607677 -0.63045831 1.000000 1.007825 -7.52654876 2.53643800 2.82620429 1.000000 1.007825 -1.20755514 2.65133616 -0.04469497 7.000000 14.003074 -2.59930634 2.60273704 1.29014475 7.000000 14.003074 -3.62652314 -1.27648646 -0.66041719 1.000000 1.007825 -3.24130848 4.34587867 1.76620667 1.000000 1.007825 -1.74635477 -1.65496616 -0.36903957 1.000000 1.007825 -4.42799535 -5.17346694 -1.37160332 1.000000 1.007825 -10.35085185 -0.53506306 0.43231543 1.000000 1.007825 -8.89636132 -4.95035414 0.13797856 7.000000 14.003074 1.99926456 -2.38671241 -1.45495133 6.000000 12.000000 3.52572018 -4.26160001 -0.19333249 1.000000 1.007825 1.27508566 1.41202121 -4.42879053 6.000000 12.000000 3.04527034 4.43513465 -2.70788598 6.000000 12.000000 2.97523531 0.15651333 -1.15276519 1.000000 1.007825 2.42946678 5.75883829 -4.14559702 6.000000 12.000000 5.29429835 -3.65407428 1.52460791 1.000000 1.007825 6.34119010 -5.08678908 2.55450523 7.000000 14.003074 5.80126816 -1.10045711 2.25865917 6.000000 12.000000 4.72845444 0.75380696 0.57871362 1.000000 1.007825 7.66368114 -0.76838567 2.65947706 7.000000 14.003074 1.69781376 2.06491760 -2.65590936 7.000000 14.003074 5.50949843 3.32988621 1.01337248 1.000000 1.007825 1.71022558 -2.81977994 -3.32214622 1.000000 1.007825 5.74915461 6.84516758 -0.95683024 6.000000 12.000000 4.82281774 5.01557184 -0.98900001 1.000000 1.007825 7.36955340 3.46704553 1.52312958 1.000000 1.007825 3.05172349 -6.20571033 -0.63678838 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.500818 -2.381730 Y(1) = 0.816213 0.431921 Z(1) = 0.781712 0.413664 X(2) = -6.916131 -3.659859 Y(2) = 1.006491 0.532612 Z(2) = 1.604110 0.848858 X(3) = -7.656915 -4.051865 Y(3) = -3.307109 -1.750047 Z(3) = 0.184271 0.097512 X(4) = -8.708117 -4.608137 Y(4) = -1.091446 -0.577568 Z(4) = 1.309033 0.692710 X(5) = -5.252413 -2.779457 Y(5) = -3.446077 -1.823585 Z(5) = -0.630458 -0.333624 X(6) = -7.526549 -3.982878 Y(6) = 2.536438 1.342225 Z(6) = 2.826204 1.495563 X(7) = -1.207555 -0.639011 Y(7) = 2.651336 1.403027 Z(7) = -0.044695 -0.023652 X(8) = -2.599306 -1.375494 Y(8) = 2.602737 1.377309 Z(8) = 1.290145 0.682715 X(9) = -3.626523 -1.919073 Y(9) = -1.276486 -0.675488 Z(9) = -0.660417 -0.349478 X(10) = -3.241308 -1.715227 Y(10) = 4.345879 2.299740 Z(10) = 1.766207 0.934636 X(11) = -1.746355 -0.924131 Y(11) = -1.654966 -0.875770 Z(11) = -0.369040 -0.195287 X(12) = -4.427995 -2.343194 Y(12) = -5.173467 -2.737681 Z(12) = -1.371603 -0.725821 X(13) = -10.350852 -5.477435 Y(13) = -0.535063 -0.283143 Z(13) = 0.432315 0.228771 X(14) = -8.896361 -4.707752 Y(14) = -4.950354 -2.619615 Z(14) = 0.137979 0.073015 X(15) = 1.999265 1.057965 Y(15) = -2.386712 -1.262994 Z(15) = -1.454951 -0.769927 X(16) = 3.525720 1.865731 Y(16) = -4.261600 -2.255142 Z(16) = -0.193332 -0.102307 X(17) = 1.275086 0.674746 Y(17) = 1.412021 0.747209 Z(17) = -4.428791 -2.343615 X(18) = 3.045270 1.611488 Y(18) = 4.435135 2.346972 Z(18) = -2.707886 -1.432952 X(19) = 2.975235 1.574427 Y(19) = 0.156513 0.082823 Z(19) = -1.152765 -0.610017 X(20) = 2.429467 1.285618 Y(20) = 5.758838 3.047446 Z(20) = -4.145597 -2.193755 X(21) = 5.294298 2.801622 Y(21) = -3.654074 -1.933653 Z(21) = 1.524608 0.806788 X(22) = 6.341190 3.355613 Y(22) = -5.086789 -2.691813 Z(22) = 2.554505 1.351786 X(23) = 5.801268 3.069899 Y(23) = -1.100457 -0.582337 Z(23) = 2.258659 1.195231 X(24) = 4.728454 2.502190 Y(24) = 0.753807 0.398897 Z(24) = 0.578714 0.306242 X(25) = 7.663681 4.055445 Y(25) = -0.768386 -0.406612 Z(25) = 2.659477 1.407335 X(26) = 1.697814 0.898444 Y(26) = 2.064918 1.092707 Z(26) = -2.655909 -1.405447 X(27) = 5.509498 2.915501 Y(27) = 3.329886 1.762100 Z(27) = 1.013372 0.536254 X(28) = 1.710226 0.905012 Y(28) = -2.819780 -1.492163 Z(28) = -3.322146 -1.758004 X(29) = 5.749155 3.042322 Y(29) = 6.845168 3.622307 Z(29) = -0.956830 -0.506333 X(30) = 4.822818 2.552125 Y(30) = 5.015572 2.654126 Z(30) = -0.989000 -0.523356 X(31) = 7.369553 3.899800 Y(31) = 3.467046 1.834681 Z(31) = 1.523130 0.806005 X(32) = 3.051723 1.614903 Y(32) = -6.205710 -3.283920 Z(32) = -0.636788 -0.336974 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.38173 0.01981 0.01272 -2.36901 Y(1) 0.43192 0.07237 0.04648 0.47840 Z(1) 0.41366 -0.01284 -0.00825 0.40542 X(2) -3.65986 -0.02068 -0.01329 -3.67314 Y(2) 0.53261 -0.15955 -0.10248 0.43013 Z(2) 0.84886 -0.04768 -0.03062 0.81823 X(3) -4.05187 0.01467 0.00942 -4.04244 Y(3) -1.75005 0.06615 0.04249 -1.70756 Z(3) 0.09751 0.02346 0.01507 0.11258 X(4) -4.60814 0.03591 0.02306 -4.58507 Y(4) -0.57757 0.03530 0.02267 -0.55490 Z(4) 0.69271 0.01399 0.00899 0.70170 X(5) -2.77946 0.00705 0.00453 -2.77493 Y(5) -1.82359 0.11544 0.07415 -1.74944 Z(5) -0.33362 0.02053 0.01319 -0.32044 X(6) -3.98288 -0.00866 -0.00556 -3.98844 Y(6) 1.34223 0.02770 0.01779 1.36001 Z(6) 1.49556 0.00440 0.00282 1.49839 X(7) -0.63901 -0.02548 -0.01637 -0.65538 Y(7) 1.40303 0.02209 0.01419 1.41722 Z(7) -0.02365 -0.02425 -0.01558 -0.03923 X(8) -1.37549 -0.02344 -0.01506 -1.39055 Y(8) 1.37731 -0.08907 -0.05721 1.32010 Z(8) 0.68272 0.03354 0.02154 0.70426 X(9) -1.91907 -0.04331 -0.02782 -1.94689 Y(9) -0.67549 -0.00491 -0.00315 -0.67864 Z(9) -0.34948 0.00508 0.00326 -0.34621 X(10) -1.71523 -0.00492 -0.00316 -1.71839 Y(10) 2.29974 -0.00637 -0.00409 2.29565 Z(10) 0.93464 -0.00860 -0.00552 0.92911 X(11) -0.92413 -0.03562 -0.02288 -0.94701 Y(11) -0.87577 -0.02481 -0.01593 -0.89170 Z(11) -0.19529 0.00819 0.00526 -0.19003 X(12) -2.34319 0.00503 0.00323 -2.33996 Y(12) -2.73768 -0.02672 -0.01716 -2.75485 Z(12) -0.72582 0.00256 0.00164 -0.72418 X(13) -5.47743 0.04675 0.03003 -5.44741 Y(13) -0.28314 -0.01407 -0.00904 -0.29218 Z(13) 0.22877 -0.00295 -0.00190 0.22688 X(14) -4.70775 -0.00733 -0.00471 -4.71246 Y(14) -2.61961 -0.01399 -0.00898 -2.62860 Z(14) 0.07302 -0.00932 -0.00599 0.06703 X(15) 1.05797 0.04082 0.02622 1.08418 Y(15) -1.26299 0.04918 0.03159 -1.23141 Z(15) -0.76993 0.06379 0.04097 -0.72896 X(16) 1.86573 0.00220 0.00141 1.86714 Y(16) -2.25514 0.09534 0.06124 -2.19391 Z(16) -0.10231 -0.01512 -0.00971 -0.11202 X(17) 0.67475 0.01820 0.01169 0.68643 Y(17) 0.74721 0.00963 0.00619 0.75339 Z(17) -2.34362 0.01183 0.00760 -2.33601 X(18) 1.61149 0.01246 0.00800 1.61949 Y(18) 2.34697 -0.08827 -0.05670 2.29028 Z(18) -1.43295 0.03707 0.02381 -1.40914 X(19) 1.57443 -0.01702 -0.01093 1.56349 Y(19) 0.08282 -0.02290 -0.01471 0.06812 Z(19) -0.61002 -0.08665 -0.05566 -0.66567 X(20) 1.28562 -0.00373 -0.00239 1.28323 Y(20) 3.04745 0.02555 0.01641 3.06386 Z(20) -2.19376 -0.01347 -0.00865 -2.20240 X(21) 2.80162 -0.02307 -0.01482 2.78681 Y(21) -1.93365 0.08245 0.05296 -1.88069 Z(21) 0.80679 -0.02769 -0.01778 0.78900 X(22) 3.35561 0.00478 0.00307 3.35868 Y(22) -2.69181 -0.02049 -0.01316 -2.70498 Z(22) 1.35179 0.01082 0.00695 1.35874 X(23) 3.06990 -0.06302 -0.04048 3.02942 Y(23) -0.58234 0.02487 0.01598 -0.56636 Z(23) 1.19523 -0.04320 -0.02775 1.16748 X(24) 2.50219 0.08591 0.05518 2.55737 Y(24) 0.39890 0.01095 0.00703 0.40593 Z(24) 0.30624 0.02787 0.01790 0.32415 X(25) 4.05545 -0.01428 -0.00917 4.04627 Y(25) -0.40661 -0.01149 -0.00738 -0.41399 Z(25) 1.40733 -0.02624 -0.01685 1.39048 X(26) 0.89844 0.05478 0.03519 0.93363 Y(26) 1.09271 -0.01176 -0.00755 1.08515 Z(26) -1.40545 0.07091 0.04555 -1.35990 X(27) 2.91550 -0.05355 -0.03439 2.88111 Y(27) 1.76210 -0.04977 -0.03196 1.73014 Z(27) 0.53625 -0.02159 -0.01387 0.52238 X(28) 0.90501 0.02743 0.01762 0.92263 Y(28) -1.49216 0.00241 0.00155 -1.49062 Z(28) -1.75800 0.00845 0.00543 -1.75258 X(29) 3.04232 0.00252 0.00162 3.04394 Y(29) 3.62231 0.02472 0.01588 3.63818 Z(29) -0.50633 -0.00296 -0.00190 -0.50823 X(30) 2.55213 -0.01559 -0.01001 2.54211 Y(30) 2.65413 -0.08602 -0.05525 2.59888 Z(30) -0.52336 0.02167 0.01392 -0.50944 X(31) 3.89980 -0.01637 -0.01051 3.88929 Y(31) 1.83468 -0.00554 -0.00356 1.83112 Z(31) 0.80601 -0.02535 -0.01628 0.78972 X(32) 1.61490 -0.00233 -0.00150 1.61341 Y(32) -3.28392 -0.02829 -0.01817 -3.30209 Z(32) -0.33697 0.00368 0.00237 -0.33461 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 1 -773.27842129 -7.73e+02 1.94e-02 4.98e-03 o 1.94e-01 4.98e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3690088018 0.4784047784 0.4054185991 C -3.6731441160 0.4301327720 0.8182343351 C -4.0424412062 -1.7075598751 0.1125829941 N -4.5850748434 -0.5548978286 0.7016963289 C -2.7749319760 -1.7494365628 -0.3204359875 H -3.9884388701 1.3600146621 1.4983871652 H -0.6553761384 1.4172150861 -0.0392298104 N -1.3905507809 1.3200968261 0.7042561482 N -1.9468946964 -0.6786394016 -0.3462137320 H -1.7183895849 2.2956484850 0.9291126640 H -0.9470092288 -0.8917044664 -0.1900292653 H -2.3399637622 -2.7548456080 -0.7241793787 H -5.4474078879 -0.2921799748 0.2268762955 H -4.7124590385 -2.6285992043 0.0670279832 N 1.0841820263 -1.2314063203 -0.7289573027 C 1.8671428220 -2.1939055663 -0.1120200258 H 0.6864341437 0.7533948513 -2.3360137941 C 1.6194898798 2.2902757409 -1.4091438601 C 1.5634941583 0.0681156302 -0.6656737451 H 1.2832256861 3.0638565635 -2.2024041841 C 2.7868052895 -1.8806937827 0.7890038260 H 3.3586842763 -2.7049750983 1.3587376178 N 3.0294208054 -0.5663613971 1.1674830443 C 2.5573709932 0.4059297683 0.3241450127 H 4.0462730559 -0.4139920653 1.3904809430 N 0.9336297258 1.0851537950 -1.3598986023 N 2.8811073004 1.7301350368 0.5223831833 H 0.9226277774 -1.4906168387 -1.7525784851 H 3.0439400480 3.6381830816 -0.5082349752 C 2.5421122922 2.5988782510 -0.5094391470 H 3.8892882634 1.8311223068 0.7897239832 H 1.6134057679 -3.3020944904 -0.3346083129 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.369008801770 0.478404778357 0.405418599082 C -3.673144116046 0.430132771966 0.818234335063 C -4.042441206161 -1.707559875095 0.112582994065 N -4.585074843395 -0.554897828616 0.701696328883 C -2.774931976030 -1.749436562800 -0.320435987498 H -3.988438870083 1.360014662117 1.498387165206 H -0.655376138356 1.417215086074 -0.039229810374 N -1.390550780914 1.320096826138 0.704256148156 N -1.946894696356 -0.678639401630 -0.346213732044 H -1.718389584877 2.295648485005 0.929112664004 H -0.947009228833 -0.891704466443 -0.190029265312 H -2.339963762220 -2.754845608045 -0.724179378675 H -5.447407887908 -0.292179974809 0.226876295456 H -4.712459038508 -2.628599204259 0.067027983199 N 1.084182026339 -1.231406320333 -0.728957302712 C 1.867142821972 -2.193905566345 -0.112020025757 H 0.686434143725 0.753394851307 -2.336013794111 C 1.619489879842 2.290275740875 -1.409143860063 C 1.563494158310 0.068115630224 -0.665673745091 H 1.283225686096 3.063856563535 -2.202404184080 C 2.786805289488 -1.880693782727 0.789003825988 H 3.358684276342 -2.704975098310 1.358737617822 N 3.029420805383 -0.566361397070 1.167483044264 C 2.557370993190 0.405929768257 0.324145012728 H 4.046273055935 -0.413992065289 1.390480943032 N 0.933629725782 1.085153794978 -1.359898602347 N 2.881107300412 1.730135036843 0.522383183347 H 0.922627777398 -1.490616838721 -1.752578485110 H 3.043940047980 3.638183081622 -0.508234975249 C 2.542112292154 2.598878251026 -0.509439147002 H 3.889288263446 1.831122306752 0.789723983199 H 1.613405767882 -3.302094490394 -0.334608312926 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.4767778241441105, 0.904054008204908, 0.7661301184315225, -6.941236398664695, 0.812833136599402, 1.5462387997154439, -7.639106757910283, -3.2268205067504665, 0.21275102516714367, -8.664535718743391, -1.0486049236958759, 1.3260138848284935, -5.243861451471274, -3.3059559775549245, -0.605536257111634, -7.537057132588064, 2.570055238008087, 2.831541372141376, -1.2384814106526245, 2.678148373547319, -0.0741335975604638, -2.6277601394698293, 2.4946214604877732, 1.3308512421843217, -3.6790977712183204, -1.2824426070252528, -0.6542491344361044, -3.2472856922564874, 4.338146916981706, 1.7557684746611655, -1.789588080775159, -1.6850772264240255, -0.3591032672618692, -4.421890654092157, -5.205903717126047, -1.3685006913991793, -10.294109001803914, -0.5521401317320275, 0.42873406277104426, -8.905256960218699, -4.96733258964546, 0.12666453098755676], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:33:02 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.476777824144 0.904054008205 0.766130118432 12.000000000000 C -6.941236398665 0.812833136599 1.546238799715 12.000000000000 C -7.639106757910 -3.226820506750 0.212751025167 12.000000000000 N -8.664535718743 -1.048604923696 1.326013884828 14.003074004430 C -5.243861451471 -3.305955977555 -0.605536257112 12.000000000000 H -7.537057132588 2.570055238008 2.831541372141 1.007825032230 H -1.238481410653 2.678148373547 -0.074133597560 1.007825032230 N -2.627760139470 2.494621460488 1.330851242184 14.003074004430 N -3.679097771218 -1.282442607025 -0.654249134436 14.003074004430 H -3.247285692256 4.338146916982 1.755768474661 1.007825032230 H -1.789588080775 -1.685077226424 -0.359103267262 1.007825032230 H -4.421890654092 -5.205903717126 -1.368500691399 1.007825032230 H -10.294109001804 -0.552140131732 0.428734062771 1.007825032230 H -8.905256960219 -4.967332589645 0.126664530988 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12689 B = 0.01672 C = 0.01487 [cm^-1] Rotational constants: A = 3804.00130 B = 501.12445 C = 445.67912 [MHz] Nuclear repulsion = 298.757949656219068 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295573 Total Blocks = 2224 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.676 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4787 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0854 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.912 [GiB]. Minimum eigenvalue in the overlap matrix is 1.3646773627E-03. Reciprocal condition number of the overlap matrix is 2.4056344924E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.71628215852326 -3.20716e+02 0.00000e+00 @DF-RKS iter 1: -320.32025169340056 3.96030e-01 7.42165e-03 DIIS/ADIIS @DF-RKS iter 2: -319.86119202996377 4.59060e-01 1.02038e-02 DIIS/ADIIS @DF-RKS iter 3: -320.81251559749580 -9.51324e-01 1.45217e-03 DIIS/ADIIS @DF-RKS iter 4: -320.82232210646157 -9.80651e-03 1.04124e-03 DIIS/ADIIS @DF-RKS iter 5: -320.83097918383436 -8.65708e-03 3.14908e-04 DIIS/ADIIS @DF-RKS iter 6: -320.83175127389364 -7.72090e-04 1.14701e-04 DIIS/ADIIS @DF-RKS iter 7: -320.83186337134879 -1.12097e-04 2.64501e-05 DIIS @DF-RKS iter 8: -320.83186899629072 -5.62494e-06 8.47271e-06 DIIS @DF-RKS iter 9: -320.83186962565367 -6.29363e-07 1.43694e-06 DIIS @DF-RKS iter 10: -320.83186964340865 -1.77550e-08 6.65837e-07 DIIS @DF-RKS iter 11: -320.83186964739991 -3.99126e-09 1.33108e-07 DIIS @DF-RKS iter 12: -320.83186964760370 -2.03784e-10 3.28827e-08 DIIS @DF-RKS iter 13: -320.83186964761211 -8.41283e-12 1.74538e-08 DIIS @DF-RKS iter 14: -320.83186964761433 -2.21689e-12 4.04143e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000182363 ; deviation = 1.824e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.348053 2A -14.332473 3A -14.318429 4A -10.234799 5A -10.201352 6A -10.188861 7A -10.182229 8A -0.973415 9A -0.923852 10A -0.886406 11A -0.728331 12A -0.676041 13A -0.616295 14A -0.542703 15A -0.523424 16A -0.508493 17A -0.483273 18A -0.445565 19A -0.409425 20A -0.395198 21A -0.394087 22A -0.349838 23A -0.322226 24A -0.285476 25A -0.213918 26A -0.129258 Virtual: 27A 0.029089 28A 0.041733 29A 0.056130 30A 0.074435 31A 0.101509 32A 0.107837 33A 0.120715 34A 0.130339 35A 0.142346 36A 0.224353 37A 0.269368 38A 0.275771 39A 0.333227 40A 0.359206 41A 0.412948 42A 0.427159 43A 0.436993 44A 0.461371 45A 0.484167 46A 0.496795 47A 0.515118 48A 0.529324 49A 0.546395 50A 0.572318 51A 0.579488 52A 0.601733 53A 0.610989 54A 0.616657 55A 0.620570 56A 0.651274 57A 0.654142 58A 0.672731 59A 0.696170 60A 0.757766 61A 0.765540 62A 0.799486 63A 0.820171 64A 0.827262 65A 0.844843 66A 0.875946 67A 0.893091 68A 0.910822 69A 0.971048 70A 0.989235 71A 1.021812 72A 1.038472 73A 1.045384 74A 1.070508 75A 1.080705 76A 1.140524 77A 1.167525 78A 1.246964 79A 1.263786 80A 1.322224 81A 1.360797 82A 1.399517 83A 1.437219 84A 1.450306 85A 1.476667 86A 1.491513 87A 1.539176 88A 1.553494 89A 1.567844 90A 1.585810 91A 1.604559 92A 1.616007 93A 1.646328 94A 1.664356 95A 1.683690 96A 1.726597 97A 1.732915 98A 1.762836 99A 1.774646 100A 1.802398 101A 1.837060 102A 1.850366 103A 1.906869 104A 1.928055 105A 1.937876 106A 1.964459 107A 2.006078 108A 2.020251 109A 2.051292 110A 2.066123 111A 2.092812 112A 2.127825 113A 2.148000 114A 2.204813 115A 2.245232 116A 2.325523 117A 2.415347 118A 2.449836 119A 2.501804 120A 2.541974 121A 2.574170 122A 2.611699 123A 2.631002 124A 2.662333 125A 2.688931 126A 2.706845 127A 2.775062 128A 2.822246 129A 2.836150 130A 2.892214 131A 3.010576 132A 3.158030 133A 3.419953 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.83186964761433 => Energetics <= Nuclear Repulsion Energy = 298.7579496562190684 One-Electron Energy = -1025.7081865451568774 Two-Electron Energy = 442.6273754595528089 DFT Exchange-Correlation Energy = -36.5015369682294164 Empirical Dispersion Energy = -0.0074712500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8318696476143259 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.6358771 -288.0393189 0.5965582 Dipole Y : 31.1144025 -30.5744217 0.5399808 Dipole Z : -29.3026573 28.8767849 -0.4258723 Magnitude : 0.9104000 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:33:06 2023 Module time: user time = 42.36 seconds = 0.71 minutes system time = 0.47 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 915.03 seconds = 15.25 minutes system time = 22.82 seconds = 0.38 minutes total time = 92 seconds = 1.53 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:33:06 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.476777824144 0.904054008205 0.766130118432 12.000000000000 C -6.941236398665 0.812833136599 1.546238799715 12.000000000000 C -7.639106757910 -3.226820506750 0.212751025167 12.000000000000 N -8.664535718743 -1.048604923696 1.326013884828 14.003074004430 C -5.243861451471 -3.305955977555 -0.605536257112 12.000000000000 H -7.537057132588 2.570055238008 2.831541372141 1.007825032230 H -1.238481410653 2.678148373547 -0.074133597560 1.007825032230 N -2.627760139470 2.494621460488 1.330851242184 14.003074004430 N -3.679097771218 -1.282442607025 -0.654249134436 14.003074004430 H -3.247285692256 4.338146916982 1.755768474661 1.007825032230 H -1.789588080775 -1.685077226424 -0.359103267262 1.007825032230 H -4.421890654092 -5.205903717126 -1.368500691399 1.007825032230 H -10.294109001804 -0.552140131732 0.428734062771 1.007825032230 H -8.905256960219 -4.967332589645 0.126664530988 1.007825032230 Nuclear repulsion = 298.757949656219068 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295573 Total Blocks = 2224 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.075449224790 0.075909384563 0.020008011330 2 -0.043922981002 -0.118875356769 -0.046320889109 3 0.013381419469 0.041572147005 0.004242813482 4 0.037053275660 0.041081901545 0.004790696501 5 0.012435464182 0.075359609912 0.015655329951 6 -0.009052670893 0.035752357262 0.027062494412 7 0.018587060341 0.003650640658 -0.011905791585 8 -0.054064444539 -0.074228193433 -0.007327479010 9 -0.055594718026 -0.041173595976 0.007044295583 10 -0.006784374753 0.025082175238 0.001774434261 11 0.011781143618 0.000943620780 -0.001136569092 12 0.014628157212 -0.035936884656 -0.014045768560 13 0.003776250577 -0.005994872711 0.001429884751 14 -0.017687218149 -0.023160717931 -0.001265255661 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:33:07 2023 Module time: user time = 13.83 seconds = 0.23 minutes system time = 0.25 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 929.21 seconds = 15.49 minutes system time = 23.08 seconds = 0.38 minutes total time = 93 seconds = 1.55 minutes Psi4 stopped on: Monday, 04 September 2023 02:33PM Psi4 wall time for execution: 0:00:05.27 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0488070999240193, -2.3270206945862584, -1.3775296592786161, 3.5283885706406886, -4.145880665510026, -0.21168716924687445, 1.2971725348033682, 1.4237099332993124, -4.4144262961621115, 3.060392335851839, 4.327993902034392, -2.662895966890148, 2.954575757960035, 0.12871988598724088, -1.2579410671305258, 2.424945103873896, 5.789849792767969, -4.1619407254736105, 5.266298762109896, -3.553996175204933, 1.4910011430560133, 6.346993424168674, -5.111662111989232, 2.5676419740402725, 5.724775640938062, -1.0702679284933172, 2.2062232097740067, 4.832730778319267, 0.767096088176455, 0.612545298988146, 7.646347904537074, -0.7823316215094037, 2.6276281649986193, 1.7643044843144522, 2.0506434765103103, -2.5698359168292026, 5.444503735835801, 3.269481379692887, 0.9871611490707899, 1.7435138150213463, -2.816857583178648, -3.3118933502267556, 5.7522130329955194, 6.8751696185401645, -0.9604249106000823, 4.803896012330742, 4.9111681278488355, -0.9627004654197037, 7.34968964086999, 3.460319661977903, 1.492362042951823, 3.0488950305307823, -6.24005422722844, -0.6323180707322106], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:33:07 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.048807099924 -2.327020694586 -1.377529659279 14.003074004430 C 3.528388570641 -4.145880665510 -0.211687169247 12.000000000000 H 1.297172534803 1.423709933299 -4.414426296162 1.007825032230 C 3.060392335852 4.327993902034 -2.662895966890 12.000000000000 C 2.954575757960 0.128719885987 -1.257941067131 12.000000000000 H 2.424945103874 5.789849792768 -4.161940725474 1.007825032230 C 5.266298762110 -3.553996175205 1.491001143056 12.000000000000 H 6.346993424169 -5.111662111989 2.567641974040 1.007825032230 N 5.724775640938 -1.070267928493 2.206223209774 14.003074004430 C 4.832730778319 0.767096088176 0.612545298988 12.000000000000 H 7.646347904537 -0.782331621509 2.627628164999 1.007825032230 N 1.764304484314 2.050643476510 -2.569835916829 14.003074004430 N 5.444503735836 3.269481379693 0.987161149071 14.003074004430 H 1.743513815021 -2.816857583179 -3.311893350227 1.007825032230 H 5.752213032996 6.875169618540 -0.960424910600 1.007825032230 C 4.803896012331 4.911168127849 -0.962700465420 12.000000000000 H 7.349689640870 3.460319661978 1.492362042952 1.007825032230 H 3.048895030531 -6.240054227228 -0.632318070732 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03531 B = 0.02139 C = 0.01549 [cm^-1] Rotational constants: A = 1058.63882 B = 641.37256 C = 464.29461 [MHz] Nuclear repulsion = 524.368803772601950 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375856 Total Blocks = 2766 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.170 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4270 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6420 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.418 [GiB]. Minimum eigenvalue in the overlap matrix is 1.1839721170E-03. Reciprocal condition number of the overlap matrix is 2.0860329228E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.46904470869532 -4.52469e+02 0.00000e+00 @DF-RKS iter 1: -451.77143335628017 6.97611e-01 5.86248e-03 DIIS/ADIIS @DF-RKS iter 2: -451.25096793391918 5.20465e-01 8.09799e-03 DIIS/ADIIS @DF-RKS iter 3: -452.35715586622325 -1.10619e+00 8.97450e-04 DIIS/ADIIS @DF-RKS iter 4: -452.36734340566386 -1.01875e-02 4.35557e-04 DIIS/ADIIS @DF-RKS iter 5: -452.37034785075548 -3.00445e-03 1.03767e-04 DIIS/ADIIS @DF-RKS iter 6: -452.37042746706175 -7.96163e-05 7.46203e-05 DIIS @DF-RKS iter 7: -452.37052269466511 -9.52276e-05 1.55931e-05 DIIS @DF-RKS iter 8: -452.37052700464284 -4.30998e-06 5.00246e-06 DIIS @DF-RKS iter 9: -452.37052738810053 -3.83458e-07 1.61653e-06 DIIS @DF-RKS iter 10: -452.37052743320260 -4.51021e-08 7.28345e-07 DIIS @DF-RKS iter 11: -452.37052744305538 -9.85278e-09 3.03906e-07 DIIS @DF-RKS iter 12: -452.37052744463585 -1.58047e-09 6.97523e-08 DIIS @DF-RKS iter 13: -452.37052744468696 -5.11022e-11 5.16649e-08 DIIS @DF-RKS iter 14: -452.37052744472550 -3.85398e-11 6.63474e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000722599 ; deviation = 7.226e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.340852 2A -14.339835 3A -14.339176 4A -14.338749 5A -10.227366 6A -10.223159 7A -10.206946 8A -10.206666 9A -10.206042 10A -10.205798 11A -0.992322 12A -0.939151 13A -0.937111 14A -0.884523 15A -0.761727 16A -0.704363 17A -0.669346 18A -0.647662 19A -0.558755 20A -0.549624 21A -0.535220 22A -0.503539 23A -0.477380 24A -0.465119 25A -0.461450 26A -0.440354 27A -0.411740 28A -0.400310 29A -0.368704 30A -0.359934 31A -0.353558 32A -0.344377 33A -0.296292 34A -0.256921 35A -0.174869 36A -0.107014 Virtual: 37A 0.003075 38A 0.033005 39A 0.039880 40A 0.053788 41A 0.065196 42A 0.087758 43A 0.098444 44A 0.116881 45A 0.118215 46A 0.131986 47A 0.150071 48A 0.188310 49A 0.243372 50A 0.244972 51A 0.283217 52A 0.286138 53A 0.317124 54A 0.334320 55A 0.391137 56A 0.392640 57A 0.418136 58A 0.418901 59A 0.449635 60A 0.458546 61A 0.459854 62A 0.468103 63A 0.483745 64A 0.489613 65A 0.524903 66A 0.538743 67A 0.555459 68A 0.557764 69A 0.565913 70A 0.574063 71A 0.576673 72A 0.584000 73A 0.594654 74A 0.616758 75A 0.627237 76A 0.627729 77A 0.645549 78A 0.653739 79A 0.666487 80A 0.679415 81A 0.731009 82A 0.734493 83A 0.754762 84A 0.762352 85A 0.773801 86A 0.819550 87A 0.850943 88A 0.855508 89A 0.882885 90A 0.895149 91A 0.919244 92A 0.933320 93A 0.978080 94A 1.000719 95A 1.006643 96A 1.031554 97A 1.034568 98A 1.035429 99A 1.059239 100A 1.065156 101A 1.077256 102A 1.103556 103A 1.124899 104A 1.140615 105A 1.169715 106A 1.246402 107A 1.258856 108A 1.304419 109A 1.319426 110A 1.339304 111A 1.385761 112A 1.404854 113A 1.409151 114A 1.434919 115A 1.465823 116A 1.502436 117A 1.506473 118A 1.551193 119A 1.566449 120A 1.568137 121A 1.580243 122A 1.588139 123A 1.611071 124A 1.615116 125A 1.619290 126A 1.627944 127A 1.634178 128A 1.662841 129A 1.670984 130A 1.698488 131A 1.713843 132A 1.734938 133A 1.756261 134A 1.757033 135A 1.804732 136A 1.810791 137A 1.829330 138A 1.838907 139A 1.886256 140A 1.900192 141A 1.907946 142A 1.949148 143A 1.955541 144A 1.972535 145A 1.985438 146A 1.991408 147A 2.030646 148A 2.038196 149A 2.061220 150A 2.069081 151A 2.112473 152A 2.148263 153A 2.167722 154A 2.191147 155A 2.202232 156A 2.264509 157A 2.370298 158A 2.400841 159A 2.415472 160A 2.448360 161A 2.477389 162A 2.482886 163A 2.511094 164A 2.518829 165A 2.534438 166A 2.589728 167A 2.614944 168A 2.651081 169A 2.708361 170A 2.716350 171A 2.733721 172A 2.794168 173A 2.830340 174A 2.835890 175A 2.894804 176A 2.926642 177A 2.933791 178A 2.992849 179A 3.386297 180A 3.429685 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.37052744472550 => Energetics <= Nuclear Repulsion Energy = 524.3688037726019502 One-Electron Energy = -1652.1986183904280097 Two-Electron Energy = 726.6606047117210210 DFT Exchange-Correlation Energy = -51.1894603886204607 Empirical Dispersion Energy = -0.0118571500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.3705274447254965 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.2505682 287.1642005 0.9136323 Dipole Y : -30.8209185 30.6686041 -0.1523144 Dipole Z : 29.2718669 -30.0213091 -0.7494422 Magnitude : 1.1914643 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:33:13 2023 Module time: user time = 66.50 seconds = 1.11 minutes system time = 0.92 seconds = 0.02 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 996.70 seconds = 16.61 minutes system time = 24.04 seconds = 0.40 minutes total time = 99 seconds = 1.65 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:33:13 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.048807099924 -2.327020694586 -1.377529659279 14.003074004430 C 3.528388570641 -4.145880665510 -0.211687169247 12.000000000000 H 1.297172534803 1.423709933299 -4.414426296162 1.007825032230 C 3.060392335852 4.327993902034 -2.662895966890 12.000000000000 C 2.954575757960 0.128719885987 -1.257941067131 12.000000000000 H 2.424945103874 5.789849792768 -4.161940725474 1.007825032230 C 5.266298762110 -3.553996175205 1.491001143056 12.000000000000 H 6.346993424169 -5.111662111989 2.567641974040 1.007825032230 N 5.724775640938 -1.070267928493 2.206223209774 14.003074004430 C 4.832730778319 0.767096088176 0.612545298988 12.000000000000 H 7.646347904537 -0.782331621509 2.627628164999 1.007825032230 N 1.764304484314 2.050643476510 -2.569835916829 14.003074004430 N 5.444503735836 3.269481379693 0.987161149071 14.003074004430 H 1.743513815021 -2.816857583179 -3.311893350227 1.007825032230 H 5.752213032996 6.875169618540 -0.960424910600 1.007825032230 C 4.803896012331 4.911168127849 -0.962700465420 12.000000000000 H 7.349689640870 3.460319661978 1.492362042952 1.007825032230 H 3.048895030531 -6.240054227228 -0.632318070732 1.007825032230 Nuclear repulsion = 524.368803772601950 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375856 Total Blocks = 2766 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.043417490098 0.013434959038 0.058201488471 2 0.001371243382 0.055294074540 0.001843413038 3 -0.004071792434 -0.008165151822 -0.020614856343 4 0.006244474113 -0.043823088471 0.032399538573 5 -0.093311814463 -0.027179183354 -0.087797173352 6 -0.009904036839 0.027185105380 -0.026102327587 7 -0.021652990908 0.045229752380 -0.019072959695 8 0.017769840395 -0.027596523151 0.016536671943 9 -0.049877603580 -0.009250442296 -0.045805321884 10 0.087992597465 0.028969880835 0.097336424514 11 0.016871359272 0.003134949694 0.003201177234 12 0.046758935854 0.018672510137 0.051497101245 13 -0.044520259676 -0.018373344338 -0.042496997991 14 -0.001989969313 -0.004310330584 -0.024522935109 15 0.015816339522 0.033633901810 -0.001889631970 16 -0.019045559511 -0.049902498078 0.009974377146 17 0.015173177771 0.000566838701 0.003693945612 18 -0.007036352553 -0.037519405922 -0.006395342526 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:33:15 2023 Module time: user time = 22.32 seconds = 0.37 minutes system time = 0.47 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1019.43 seconds = 16.99 minutes system time = 24.53 seconds = 0.41 minutes total time = 101 seconds = 1.68 minutes Psi4 stopped on: Monday, 04 September 2023 02:33PM Psi4 wall time for execution: 0:00:08.56 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.4767778241441105, 0.904054008204908, 0.7661301184315225, -6.941236398664695, 0.812833136599402, 1.5462387997154439, -7.639106757910283, -3.2268205067504665, 0.21275102516714367, -8.664535718743391, -1.0486049236958759, 1.3260138848284935, -5.243861451471274, -3.3059559775549245, -0.605536257111634, -7.537057132588064, 2.570055238008087, 2.831541372141376, -1.2384814106526245, 2.678148373547319, -0.0741335975604638, -2.6277601394698293, 2.4946214604877732, 1.3308512421843217, -3.6790977712183204, -1.2824426070252528, -0.6542491344361044, -3.2472856922564874, 4.338146916981706, 1.7557684746611655, -1.789588080775159, -1.6850772264240255, -0.3591032672618692, -4.421890654092157, -5.205903717126047, -1.3685006913991793, -10.294109001803914, -0.5521401317320275, 0.42873406277104426, -8.905256960218699, -4.96733258964546, 0.12666453098755676, 2.0488070999240193, -2.3270206945862584, -1.3775296592786161, 3.5283885706406886, -4.145880665510026, -0.21168716924687445, 1.2971725348033682, 1.4237099332993124, -4.4144262961621115, 3.060392335851839, 4.327993902034392, -2.662895966890148, 2.954575757960035, 0.12871988598724088, -1.2579410671305258, 2.424945103873896, 5.789849792767969, -4.1619407254736105, 5.266298762109896, -3.553996175204933, 1.4910011430560133, 6.346993424168674, -5.111662111989232, 2.5676419740402725, 5.724775640938062, -1.0702679284933172, 2.2062232097740067, 4.832730778319267, 0.767096088176455, 0.612545298988146, 7.646347904537074, -0.7823316215094037, 2.6276281649986193, 1.7643044843144522, 2.0506434765103103, -2.5698359168292026, 5.444503735835801, 3.269481379692887, 0.9871611490707899, 1.7435138150213463, -2.816857583178648, -3.3118933502267556, 5.7522130329955194, 6.8751696185401645, -0.9604249106000823, 4.803896012330742, 4.9111681278488355, -0.9627004654197037, 7.34968964086999, 3.460319661977903, 1.492362042951823, 3.0488950305307823, -6.24005422722844, -0.6323180707322106], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:33:16 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.476777824144 0.904054008205 0.766130118432 12.000000000000 C -6.941236398665 0.812833136599 1.546238799715 12.000000000000 C -7.639106757910 -3.226820506750 0.212751025167 12.000000000000 N -8.664535718743 -1.048604923696 1.326013884828 14.003074004430 C -5.243861451471 -3.305955977555 -0.605536257112 12.000000000000 H -7.537057132588 2.570055238008 2.831541372141 1.007825032230 H -1.238481410653 2.678148373547 -0.074133597560 1.007825032230 N -2.627760139470 2.494621460488 1.330851242184 14.003074004430 N -3.679097771218 -1.282442607025 -0.654249134436 14.003074004430 H -3.247285692256 4.338146916982 1.755768474661 1.007825032230 H -1.789588080775 -1.685077226424 -0.359103267262 1.007825032230 H -4.421890654092 -5.205903717126 -1.368500691399 1.007825032230 H -10.294109001804 -0.552140131732 0.428734062771 1.007825032230 H -8.905256960219 -4.967332589645 0.126664530988 1.007825032230 N 2.048807099924 -2.327020694586 -1.377529659279 14.003074004430 C 3.528388570641 -4.145880665510 -0.211687169247 12.000000000000 H 1.297172534803 1.423709933299 -4.414426296162 1.007825032230 C 3.060392335852 4.327993902034 -2.662895966890 12.000000000000 C 2.954575757960 0.128719885987 -1.257941067131 12.000000000000 H 2.424945103874 5.789849792768 -4.161940725474 1.007825032230 C 5.266298762110 -3.553996175205 1.491001143056 12.000000000000 H 6.346993424169 -5.111662111989 2.567641974040 1.007825032230 N 5.724775640938 -1.070267928493 2.206223209774 14.003074004430 C 4.832730778319 0.767096088176 0.612545298988 12.000000000000 H 7.646347904537 -0.782331621509 2.627628164999 1.007825032230 N 1.764304484314 2.050643476510 -2.569835916829 14.003074004430 N 5.444503735836 3.269481379693 0.987161149071 14.003074004430 H 1.743513815021 -2.816857583179 -3.311893350227 1.007825032230 H 5.752213032996 6.875169618540 -0.960424910600 1.007825032230 C 4.803896012331 4.911168127849 -0.962700465420 12.000000000000 H 7.349689640870 3.460319661978 1.492362042952 1.007825032230 H 3.048895030531 -6.240054227228 -0.632318070732 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02739 B = 0.00918 C = 0.00774 [cm^-1] Rotational constants: A = 821.21527 B = 275.21412 C = 232.09996 [MHz] Nuclear repulsion = 1200.906201713943574 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661739 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.469 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2528 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.5980 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.119 [GiB]. Minimum eigenvalue in the overlap matrix is 1.1142405709E-03. Reciprocal condition number of the overlap matrix is 1.9312095471E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -773.27274228904321 -7.73273e+02 0.00000e+00 @DF-RKS iter 1: -772.14885967915529 1.12388e+00 4.55429e-03 DIIS/ADIIS @DF-RKS iter 2: -770.48996083607926 1.65890e+00 6.61258e-03 DIIS/ADIIS @DF-RKS iter 3: -773.09429816619695 -2.60434e+00 1.51787e-03 DIIS/ADIIS @DF-RKS iter 4: -773.20263702654540 -1.08339e-01 6.40311e-04 DIIS/ADIIS @DF-RKS iter 5: -773.21047641448354 -7.83939e-03 5.06859e-04 DIIS/ADIIS @DF-RKS iter 6: -773.22330217705132 -1.28258e-02 1.42303e-04 DIIS/ADIIS @DF-RKS iter 7: -773.22412391012426 -8.21733e-04 6.40118e-05 DIIS @DF-RKS iter 8: -773.22431329274332 -1.89383e-04 2.20338e-05 DIIS @DF-RKS iter 9: -773.22433564632615 -2.23536e-05 6.88552e-06 DIIS @DF-RKS iter 10: -773.22433770778048 -2.06145e-06 1.97290e-06 DIIS @DF-RKS iter 11: -773.22433787651812 -1.68738e-07 6.67193e-07 DIIS @DF-RKS iter 12: -773.22433789715512 -2.06370e-08 2.16041e-07 DIIS @DF-RKS iter 13: -773.22433789944034 -2.28522e-09 5.14033e-08 DIIS @DF-RKS iter 14: -773.22433789953175 -9.14042e-11 3.67853e-08 DIIS @DF-RKS iter 15: -773.22433789959268 -6.09361e-11 1.06277e-08 DIIS @DF-RKS iter 16: -773.22433789959666 -3.97904e-12 3.18913e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 123.9999343251 ; deviation = -6.567e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.363937 2A -14.362334 3A -14.359820 4A -14.358775 5A -14.310726 6A -14.299961 7A -14.297206 8A -10.249427 9A -10.240489 10A -10.225725 11A -10.223987 12A -10.222818 13A -10.220982 14A -10.208608 15A -10.181206 16A -10.168426 17A -10.155457 18A -1.012736 19A -0.960258 20A -0.957155 21A -0.945162 22A -0.905125 23A -0.897734 24A -0.857480 25A -0.780080 26A -0.722201 27A -0.704685 28A -0.688803 29A -0.667313 30A -0.650386 31A -0.590694 32A -0.577692 33A -0.568133 34A -0.553853 35A -0.523588 36A -0.515705 37A -0.499647 38A -0.497050 39A -0.484937 40A -0.484192 41A -0.478265 42A -0.462643 43A -0.454235 44A -0.428165 45A -0.421308 46A -0.414779 47A -0.389458 48A -0.386013 49A -0.380985 50A -0.377650 51A -0.367582 52A -0.366649 53A -0.358103 54A -0.327414 55A -0.317282 56A -0.295671 57A -0.274927 58A -0.261465 59A -0.195760 60A -0.188733 61A -0.129725 62A -0.104864 Virtual: 63A -0.015476 64A 0.018275 65A 0.025937 66A 0.038826 67A 0.046721 68A 0.053490 69A 0.074625 70A 0.075796 71A 0.081837 72A 0.091149 73A 0.099349 74A 0.104668 75A 0.107301 76A 0.115859 77A 0.133787 78A 0.137716 79A 0.145911 80A 0.151244 81A 0.166425 82A 0.177113 83A 0.193232 84A 0.226028 85A 0.228588 86A 0.251079 87A 0.267042 88A 0.271408 89A 0.293926 90A 0.295906 91A 0.303178 92A 0.320794 93A 0.355159 94A 0.371062 95A 0.377537 96A 0.383729 97A 0.400078 98A 0.404211 99A 0.428624 100A 0.434002 101A 0.436798 102A 0.445141 103A 0.447760 104A 0.449844 105A 0.460258 106A 0.473000 107A 0.475065 108A 0.486130 109A 0.506350 110A 0.517001 111A 0.520664 112A 0.525918 113A 0.537043 114A 0.541005 115A 0.547152 116A 0.554290 117A 0.555759 118A 0.560008 119A 0.567172 120A 0.574178 121A 0.587411 122A 0.591636 123A 0.599250 124A 0.604036 125A 0.613878 126A 0.615760 127A 0.624893 128A 0.626037 129A 0.632439 130A 0.641860 131A 0.648115 132A 0.651757 133A 0.653646 134A 0.659758 135A 0.681744 136A 0.689023 137A 0.699949 138A 0.711972 139A 0.723041 140A 0.733905 141A 0.741455 142A 0.755082 143A 0.759203 144A 0.777888 145A 0.785940 146A 0.802498 147A 0.825386 148A 0.830126 149A 0.849995 150A 0.856584 151A 0.872056 152A 0.881442 153A 0.883538 154A 0.897569 155A 0.904934 156A 0.919363 157A 0.928403 158A 0.941375 159A 0.959431 160A 0.975027 161A 0.986362 162A 0.992289 163A 1.001476 164A 1.005212 165A 1.017259 166A 1.028210 167A 1.032284 168A 1.043950 169A 1.046796 170A 1.054098 171A 1.059277 172A 1.070395 173A 1.080579 174A 1.085521 175A 1.101601 176A 1.104953 177A 1.121905 178A 1.128594 179A 1.135740 180A 1.154496 181A 1.172449 182A 1.192555 183A 1.242635 184A 1.252440 185A 1.288256 186A 1.297622 187A 1.302991 188A 1.316087 189A 1.332686 190A 1.356098 191A 1.368513 192A 1.386249 193A 1.400523 194A 1.417201 195A 1.425462 196A 1.443036 197A 1.453003 198A 1.460726 199A 1.476545 200A 1.486119 201A 1.500563 202A 1.508498 203A 1.515084 204A 1.544946 205A 1.550612 206A 1.555181 207A 1.559368 208A 1.567581 209A 1.574533 210A 1.583057 211A 1.591815 212A 1.601462 213A 1.606447 214A 1.610760 215A 1.614920 216A 1.619564 217A 1.627754 218A 1.635839 219A 1.644526 220A 1.656758 221A 1.663806 222A 1.681099 223A 1.689431 224A 1.700607 225A 1.701507 226A 1.717820 227A 1.736283 228A 1.740278 229A 1.742400 230A 1.761380 231A 1.775659 232A 1.789587 233A 1.804717 234A 1.808414 235A 1.816328 236A 1.821951 237A 1.829543 238A 1.860594 239A 1.870218 240A 1.873306 241A 1.887716 242A 1.892426 243A 1.908862 244A 1.927876 245A 1.940343 246A 1.949028 247A 1.957929 248A 1.966479 249A 1.971256 250A 1.980174 251A 1.987108 252A 2.002623 253A 2.017606 254A 2.045558 255A 2.050814 256A 2.058867 257A 2.074475 258A 2.086013 259A 2.097632 260A 2.104490 261A 2.123331 262A 2.131591 263A 2.143339 264A 2.160035 265A 2.167255 266A 2.186477 267A 2.227628 268A 2.244825 269A 2.251333 270A 2.267654 271A 2.285984 272A 2.352027 273A 2.357590 274A 2.386099 275A 2.404515 276A 2.432310 277A 2.445926 278A 2.462004 279A 2.468466 280A 2.482748 281A 2.497294 282A 2.518148 283A 2.528877 284A 2.546655 285A 2.576431 286A 2.595159 287A 2.601424 288A 2.630148 289A 2.633662 290A 2.639915 291A 2.666359 292A 2.694076 293A 2.703218 294A 2.713934 295A 2.726914 296A 2.733248 297A 2.760567 298A 2.784167 299A 2.811901 300A 2.818261 301A 2.841019 302A 2.877299 303A 2.881256 304A 2.897277 305A 2.917219 306A 2.930130 307A 2.949580 308A 2.979026 309A 3.050479 310A 3.205241 311A 3.368599 312A 3.411366 313A 3.450758 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.22433789959666 => Energetics <= Nuclear Repulsion Energy = 1200.9062017139435738 One-Electron Energy = -3433.4332349632559271 Two-Electron Energy = 1547.0339170210311295 DFT Exchange-Correlation Energy = -87.7037668513155637 Empirical Dispersion Energy = -0.0274548200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2243378995967760 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 3.3772552 -0.8751184 2.5021368 Dipole Y : 0.3569787 0.0941824 0.4511611 Dipole Z : -0.0573783 -1.1445241 -1.2019024 Magnitude : 2.8122596 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:33:34 2023 Module time: user time = 196.77 seconds = 3.28 minutes system time = 4.91 seconds = 0.08 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 1217.22 seconds = 20.29 minutes system time = 29.48 seconds = 0.49 minutes total time = 120 seconds = 2.00 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:33:34 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.476777824144 0.904054008205 0.766130118432 12.000000000000 C -6.941236398665 0.812833136599 1.546238799715 12.000000000000 C -7.639106757910 -3.226820506750 0.212751025167 12.000000000000 N -8.664535718743 -1.048604923696 1.326013884828 14.003074004430 C -5.243861451471 -3.305955977555 -0.605536257112 12.000000000000 H -7.537057132588 2.570055238008 2.831541372141 1.007825032230 H -1.238481410653 2.678148373547 -0.074133597560 1.007825032230 N -2.627760139470 2.494621460488 1.330851242184 14.003074004430 N -3.679097771218 -1.282442607025 -0.654249134436 14.003074004430 H -3.247285692256 4.338146916982 1.755768474661 1.007825032230 H -1.789588080775 -1.685077226424 -0.359103267262 1.007825032230 H -4.421890654092 -5.205903717126 -1.368500691399 1.007825032230 H -10.294109001804 -0.552140131732 0.428734062771 1.007825032230 H -8.905256960219 -4.967332589645 0.126664530988 1.007825032230 N 2.048807099924 -2.327020694586 -1.377529659279 14.003074004430 C 3.528388570641 -4.145880665510 -0.211687169247 12.000000000000 H 1.297172534803 1.423709933299 -4.414426296162 1.007825032230 C 3.060392335852 4.327993902034 -2.662895966890 12.000000000000 C 2.954575757960 0.128719885987 -1.257941067131 12.000000000000 H 2.424945103874 5.789849792768 -4.161940725474 1.007825032230 C 5.266298762110 -3.553996175205 1.491001143056 12.000000000000 H 6.346993424169 -5.111662111989 2.567641974040 1.007825032230 N 5.724775640938 -1.070267928493 2.206223209774 14.003074004430 C 4.832730778319 0.767096088176 0.612545298988 12.000000000000 H 7.646347904537 -0.782331621509 2.627628164999 1.007825032230 N 1.764304484314 2.050643476510 -2.569835916829 14.003074004430 N 5.444503735836 3.269481379693 0.987161149071 14.003074004430 H 1.743513815021 -2.816857583179 -3.311893350227 1.007825032230 H 5.752213032996 6.875169618540 -0.960424910600 1.007825032230 C 4.803896012331 4.911168127849 -0.962700465420 12.000000000000 H 7.349689640870 3.460319661978 1.492362042952 1.007825032230 H 3.048895030531 -6.240054227228 -0.632318070732 1.007825032230 Nuclear repulsion = 1200.906201713943574 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661739 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.071929995703 0.072711030954 0.018922177832 2 -0.043993677187 -0.120066074972 -0.046376022534 3 0.014660375897 0.042529520849 0.004347575811 4 0.039031290471 0.042775694767 0.004047103153 5 0.010704870095 0.069806059845 0.015472441042 6 -0.009047355530 0.035739633788 0.026044931827 7 0.014709876047 0.006364088259 -0.008774919862 8 -0.048540332244 -0.073789855142 -0.007033315950 9 -0.051782460925 -0.038965817659 0.005395798968 10 -0.005915266822 0.025773623451 0.000957808926 11 0.008273611134 0.001923626867 0.001657129549 12 0.013960339593 -0.035136302863 -0.014160215450 13 0.004136299136 -0.005882494312 0.002690818011 14 -0.017257715929 -0.022707998521 -0.001500445348 15 0.045851963915 0.012328948932 0.058226508323 16 -0.001019631328 0.058415410387 -0.000476200444 17 -0.002347948290 -0.008319874470 -0.021391027612 18 0.002861758990 -0.047923279533 0.033325044916 19 -0.100694691405 -0.026574853549 -0.087487444232 20 -0.009852642903 0.027532349140 -0.026222159343 21 -0.020534422074 0.044574574970 -0.018918316730 22 0.017817698933 -0.027836612321 0.016924755474 23 -0.050030985034 -0.010604627306 -0.041347042070 24 0.087514381999 0.028491046375 0.093274700322 25 0.018134232515 0.003135512340 0.002323245985 26 0.050318759738 0.018806800176 0.050155189416 27 -0.044714323325 -0.015903657634 -0.038736798761 28 -0.001267462055 -0.004343468758 -0.024783365957 29 0.015805475171 0.033916986151 -0.001726164800 30 -0.018154222183 -0.048863329321 0.008805090048 31 0.016350165339 0.000124581100 0.002817716601 32 -0.006922308871 -0.038069859522 -0.006421979079 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:33:43 2023 Module time: user time = 81.55 seconds = 1.36 minutes system time = 1.99 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 1299.12 seconds = 21.65 minutes system time = 31.48 seconds = 0.52 minutes total time = 129 seconds = 2.15 minutes Psi4 stopped on: Monday, 04 September 2023 02:33PM Psi4 wall time for execution: 0:00:27.66 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.4767778241441105, 0.904054008204908, 0.7661301184315225, -6.941236398664695, 0.812833136599402, 1.5462387997154439, -7.639106757910283, -3.2268205067504665, 0.21275102516714367, -8.664535718743391, -1.0486049236958759, 1.3260138848284935, -5.243861451471274, -3.3059559775549245, -0.605536257111634, -7.537057132588064, 2.570055238008087, 2.831541372141376, -1.2384814106526245, 2.678148373547319, -0.0741335975604638, -2.6277601394698293, 2.4946214604877732, 1.3308512421843217, -3.6790977712183204, -1.2824426070252528, -0.6542491344361044, -3.2472856922564874, 4.338146916981706, 1.7557684746611655, -1.789588080775159, -1.6850772264240255, -0.3591032672618692, -4.421890654092157, -5.205903717126047, -1.3685006913991793, -10.294109001803914, -0.5521401317320275, 0.42873406277104426, -8.905256960218699, -4.96733258964546, 0.12666453098755676, 2.0488070999240193, -2.3270206945862584, -1.3775296592786161, 3.5283885706406886, -4.145880665510026, -0.21168716924687445, 1.2971725348033682, 1.4237099332993124, -4.4144262961621115, 3.060392335851839, 4.327993902034392, -2.662895966890148, 2.954575757960035, 0.12871988598724088, -1.2579410671305258, 2.424945103873896, 5.789849792767969, -4.1619407254736105, 5.266298762109896, -3.553996175204933, 1.4910011430560133, 6.346993424168674, -5.111662111989232, 2.5676419740402725, 5.724775640938062, -1.0702679284933172, 2.2062232097740067, 4.832730778319267, 0.767096088176455, 0.612545298988146, 7.646347904537074, -0.7823316215094037, 2.6276281649986193, 1.7643044843144522, 2.0506434765103103, -2.5698359168292026, 5.444503735835801, 3.269481379692887, 0.9871611490707899, 1.7435138150213463, -2.816857583178648, -3.3118933502267556, 5.7522130329955194, 6.8751696185401645, -0.9604249106000823, 4.803896012330742, 4.9111681278488355, -0.9627004654197037, 7.34968964086999, 3.460319661977903, 1.492362042951823, 3.0488950305307823, -6.24005422722844, -0.6323180707322106], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:33:43 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.476777824144 0.904054008205 0.766130118432 12.000000000000 C -6.941236398665 0.812833136599 1.546238799715 12.000000000000 C -7.639106757910 -3.226820506750 0.212751025167 12.000000000000 N -8.664535718743 -1.048604923696 1.326013884828 14.003074004430 C -5.243861451471 -3.305955977555 -0.605536257112 12.000000000000 H -7.537057132588 2.570055238008 2.831541372141 1.007825032230 H -1.238481410653 2.678148373547 -0.074133597560 1.007825032230 N -2.627760139470 2.494621460488 1.330851242184 14.003074004430 N -3.679097771218 -1.282442607025 -0.654249134436 14.003074004430 H -3.247285692256 4.338146916982 1.755768474661 1.007825032230 H -1.789588080775 -1.685077226424 -0.359103267262 1.007825032230 H -4.421890654092 -5.205903717126 -1.368500691399 1.007825032230 H -10.294109001804 -0.552140131732 0.428734062771 1.007825032230 H -8.905256960219 -4.967332589645 0.126664530988 1.007825032230 Gh(N) 2.048807099924 -2.327020694586 -1.377529659279 14.003074004430 Gh(C) 3.528388570641 -4.145880665510 -0.211687169247 12.000000000000 Gh(H) 1.297172534803 1.423709933299 -4.414426296162 1.007825032230 Gh(C) 3.060392335852 4.327993902034 -2.662895966890 12.000000000000 Gh(C) 2.954575757960 0.128719885987 -1.257941067131 12.000000000000 Gh(H) 2.424945103874 5.789849792768 -4.161940725474 1.007825032230 Gh(C) 5.266298762110 -3.553996175205 1.491001143056 12.000000000000 Gh(H) 6.346993424169 -5.111662111989 2.567641974040 1.007825032230 Gh(N) 5.724775640938 -1.070267928493 2.206223209774 14.003074004430 Gh(C) 4.832730778319 0.767096088176 0.612545298988 12.000000000000 Gh(H) 7.646347904537 -0.782331621509 2.627628164999 1.007825032230 Gh(N) 1.764304484314 2.050643476510 -2.569835916829 14.003074004430 Gh(N) 5.444503735836 3.269481379693 0.987161149071 14.003074004430 Gh(H) 1.743513815021 -2.816857583179 -3.311893350227 1.007825032230 Gh(H) 5.752213032996 6.875169618540 -0.960424910600 1.007825032230 Gh(C) 4.803896012331 4.911168127849 -0.962700465420 12.000000000000 Gh(H) 7.349689640870 3.460319661978 1.492362042952 1.007825032230 Gh(H) 3.048895030531 -6.240054227228 -0.632318070732 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02739 B = 0.00918 C = 0.00774 [cm^-1] Rotational constants: A = 821.21527 B = 275.21412 C = 232.09996 [MHz] Nuclear repulsion = 298.757949656219068 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661739 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.469 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2528 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.5980 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.119 [GiB]. Minimum eigenvalue in the overlap matrix is 1.1142405709E-03. Reciprocal condition number of the overlap matrix is 1.9312095471E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.71623569279581 -3.20716e+02 0.00000e+00 @DF-RKS iter 1: -320.32134975288801 3.94886e-01 3.15346e-03 DIIS/ADIIS @DF-RKS iter 2: -318.92525794291384 1.39609e+00 5.24686e-03 DIIS/ADIIS @DF-RKS iter 3: -320.74269844765001 -1.81744e+00 1.26982e-03 DIIS/ADIIS @DF-RKS iter 4: -320.81911513035817 -7.64167e-02 5.32055e-04 DIIS/ADIIS @DF-RKS iter 5: -320.82893878445094 -9.82365e-03 2.86823e-04 DIIS/ADIIS @DF-RKS iter 6: -320.83278074533558 -3.84196e-03 1.00620e-04 DIIS/ADIIS @DF-RKS iter 7: -320.83325316285084 -4.72418e-04 2.60975e-05 DIIS @DF-RKS iter 8: -320.83327991048412 -2.67476e-05 1.05355e-05 DIIS @DF-RKS iter 9: -320.83328501260740 -5.10212e-06 1.96075e-06 DIIS @DF-RKS iter 10: -320.83328515414837 -1.41541e-07 8.11334e-07 DIIS @DF-RKS iter 11: -320.83328518465163 -3.05033e-08 1.69826e-07 DIIS @DF-RKS iter 12: -320.83328518598574 -1.33412e-09 4.70763e-08 DIIS @DF-RKS iter 13: -320.83328518610080 -1.15051e-10 1.66671e-08 DIIS @DF-RKS iter 14: -320.83328518611410 -1.33014e-11 4.89324e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 51.9999455262 ; deviation = -5.447e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.348913 2A -14.333750 3A -14.319276 4A -10.235488 5A -10.201979 6A -10.189530 7A -10.183191 8A -0.974150 9A -0.924575 10A -0.887143 11A -0.729025 12A -0.676727 13A -0.617004 14A -0.543304 15A -0.524103 16A -0.509115 17A -0.483964 18A -0.446167 19A -0.410113 20A -0.395826 21A -0.394856 22A -0.350568 23A -0.322931 24A -0.286290 25A -0.214658 26A -0.130243 Virtual: 27A 0.006456 28A 0.029636 29A 0.043333 30A 0.063910 31A 0.081376 32A 0.087519 33A 0.101597 34A 0.112857 35A 0.120388 36A 0.128286 37A 0.132698 38A 0.137596 39A 0.152943 40A 0.166110 41A 0.201793 42A 0.212304 43A 0.220289 44A 0.227998 45A 0.260527 46A 0.269942 47A 0.270550 48A 0.283937 49A 0.290720 50A 0.323682 51A 0.329470 52A 0.336403 53A 0.346039 54A 0.358873 55A 0.395645 56A 0.401956 57A 0.411829 58A 0.415007 59A 0.422874 60A 0.440081 61A 0.442711 62A 0.457065 63A 0.462632 64A 0.469438 65A 0.483860 66A 0.490674 67A 0.497668 68A 0.507037 69A 0.524816 70A 0.529158 71A 0.537444 72A 0.546696 73A 0.549224 74A 0.560989 75A 0.577626 76A 0.589554 77A 0.607511 78A 0.616165 79A 0.621628 80A 0.623954 81A 0.628213 82A 0.642718 83A 0.648522 84A 0.663827 85A 0.673473 86A 0.693026 87A 0.699892 88A 0.711898 89A 0.713525 90A 0.723370 91A 0.728413 92A 0.751814 93A 0.756430 94A 0.769572 95A 0.778283 96A 0.795017 97A 0.805446 98A 0.819759 99A 0.827834 100A 0.835100 101A 0.843049 102A 0.856645 103A 0.868937 104A 0.892948 105A 0.906763 106A 0.917615 107A 0.932382 108A 0.941652 109A 0.965857 110A 0.981397 111A 0.986079 112A 0.994686 113A 1.012774 114A 1.019421 115A 1.033391 116A 1.045166 117A 1.050815 118A 1.054253 119A 1.078927 120A 1.083838 121A 1.096666 122A 1.136339 123A 1.148265 124A 1.171640 125A 1.200456 126A 1.258645 127A 1.289857 128A 1.329432 129A 1.368524 130A 1.384336 131A 1.401486 132A 1.405143 133A 1.427961 134A 1.438348 135A 1.455453 136A 1.478904 137A 1.495120 138A 1.538227 139A 1.558903 140A 1.571299 141A 1.577411 142A 1.596857 143A 1.605632 144A 1.621598 145A 1.630568 146A 1.640963 147A 1.648415 148A 1.654998 149A 1.671036 150A 1.686238 151A 1.702901 152A 1.708914 153A 1.725005 154A 1.735686 155A 1.737022 156A 1.752436 157A 1.756428 158A 1.763465 159A 1.767386 160A 1.776403 161A 1.778409 162A 1.806267 163A 1.831193 164A 1.836646 165A 1.841027 166A 1.852380 167A 1.863768 168A 1.893860 169A 1.910404 170A 1.921979 171A 1.927235 172A 1.930411 173A 1.941011 174A 1.942064 175A 1.949935 176A 1.966394 177A 1.973878 178A 1.987070 179A 1.998285 180A 2.005377 181A 2.015287 182A 2.028222 183A 2.044013 184A 2.047625 185A 2.051137 186A 2.056012 187A 2.062799 188A 2.086935 189A 2.099120 190A 2.100443 191A 2.104447 192A 2.124159 193A 2.127839 194A 2.145997 195A 2.176765 196A 2.182745 197A 2.201737 198A 2.205900 199A 2.224157 200A 2.229091 201A 2.242665 202A 2.251238 203A 2.256389 204A 2.259961 205A 2.286512 206A 2.311150 207A 2.323128 208A 2.326112 209A 2.351516 210A 2.352368 211A 2.371209 212A 2.404061 213A 2.415644 214A 2.420887 215A 2.423065 216A 2.449827 217A 2.474018 218A 2.485736 219A 2.497701 220A 2.503531 221A 2.514617 222A 2.524942 223A 2.555207 224A 2.560585 225A 2.563607 226A 2.596044 227A 2.611310 228A 2.613760 229A 2.631630 230A 2.637759 231A 2.663496 232A 2.670946 233A 2.675706 234A 2.700102 235A 2.706658 236A 2.715463 237A 2.737506 238A 2.748840 239A 2.765259 240A 2.775695 241A 2.782776 242A 2.794020 243A 2.837605 244A 2.865577 245A 2.881408 246A 2.905964 247A 2.919684 248A 2.938511 249A 2.972141 250A 2.980698 251A 3.021284 252A 3.042208 253A 3.061658 254A 3.068540 255A 3.137351 256A 3.144749 257A 3.180046 258A 3.220859 259A 3.229791 260A 3.239986 261A 3.258146 262A 3.328796 263A 3.419370 264A 3.430527 265A 3.550727 266A 3.611953 267A 3.619345 268A 3.684982 269A 3.710932 270A 3.716740 271A 3.735688 272A 3.799155 273A 3.833102 274A 3.846622 275A 3.901713 276A 3.977753 277A 4.002743 278A 4.010554 279A 4.068651 280A 4.164912 281A 4.174765 282A 4.258480 283A 4.305444 284A 4.454855 285A 4.478792 286A 4.496688 287A 4.554067 288A 4.641577 289A 4.715288 290A 4.746744 291A 4.757739 292A 4.857034 293A 4.946744 294A 5.203516 295A 5.370652 296A 5.405067 297A 5.551372 298A 5.587395 299A 5.653063 300A 5.776914 301A 5.789836 302A 5.846937 303A 5.983180 304A 18.098385 305A 18.140444 306A 18.258410 307A 18.607885 308A 18.675274 309A 18.758746 310A 25.239719 311A 25.266127 312A 25.320167 313A 25.345836 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.83328518611410 => Energetics <= Nuclear Repulsion Energy = 298.7579496562190684 One-Electron Energy = -1025.6736493286668974 Two-Electron Energy = 442.5891497753405019 DFT Exchange-Correlation Energy = -36.4992640390067606 Empirical Dispersion Energy = -0.0074712500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8332851861140398 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.5943228 -288.0393189 0.5550039 Dipole Y : 31.1099795 -30.5744217 0.5355578 Dipole Z : -29.2843098 28.8767849 -0.4075249 Magnitude : 0.8723119 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:33:59 2023 Module time: user time = 156.92 seconds = 2.62 minutes system time = 2.93 seconds = 0.05 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 1457.54 seconds = 24.29 minutes system time = 34.45 seconds = 0.57 minutes total time = 145 seconds = 2.42 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:33:59 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.476777824144 0.904054008205 0.766130118432 12.000000000000 C -6.941236398665 0.812833136599 1.546238799715 12.000000000000 C -7.639106757910 -3.226820506750 0.212751025167 12.000000000000 N -8.664535718743 -1.048604923696 1.326013884828 14.003074004430 C -5.243861451471 -3.305955977555 -0.605536257112 12.000000000000 H -7.537057132588 2.570055238008 2.831541372141 1.007825032230 H -1.238481410653 2.678148373547 -0.074133597560 1.007825032230 N -2.627760139470 2.494621460488 1.330851242184 14.003074004430 N -3.679097771218 -1.282442607025 -0.654249134436 14.003074004430 H -3.247285692256 4.338146916982 1.755768474661 1.007825032230 H -1.789588080775 -1.685077226424 -0.359103267262 1.007825032230 H -4.421890654092 -5.205903717126 -1.368500691399 1.007825032230 H -10.294109001804 -0.552140131732 0.428734062771 1.007825032230 H -8.905256960219 -4.967332589645 0.126664530988 1.007825032230 Gh(N) 2.048807099924 -2.327020694586 -1.377529659279 14.003074004430 Gh(C) 3.528388570641 -4.145880665510 -0.211687169247 12.000000000000 Gh(H) 1.297172534803 1.423709933299 -4.414426296162 1.007825032230 Gh(C) 3.060392335852 4.327993902034 -2.662895966890 12.000000000000 Gh(C) 2.954575757960 0.128719885987 -1.257941067131 12.000000000000 Gh(H) 2.424945103874 5.789849792768 -4.161940725474 1.007825032230 Gh(C) 5.266298762110 -3.553996175205 1.491001143056 12.000000000000 Gh(H) 6.346993424169 -5.111662111989 2.567641974040 1.007825032230 Gh(N) 5.724775640938 -1.070267928493 2.206223209774 14.003074004430 Gh(C) 4.832730778319 0.767096088176 0.612545298988 12.000000000000 Gh(H) 7.646347904537 -0.782331621509 2.627628164999 1.007825032230 Gh(N) 1.764304484314 2.050643476510 -2.569835916829 14.003074004430 Gh(N) 5.444503735836 3.269481379693 0.987161149071 14.003074004430 Gh(H) 1.743513815021 -2.816857583179 -3.311893350227 1.007825032230 Gh(H) 5.752213032996 6.875169618540 -0.960424910600 1.007825032230 Gh(C) 4.803896012331 4.911168127849 -0.962700465420 12.000000000000 Gh(H) 7.349689640870 3.460319661978 1.492362042952 1.007825032230 Gh(H) 3.048895030531 -6.240054227228 -0.632318070732 1.007825032230 Nuclear repulsion = 298.757949656219068 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661739 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.075493747623 0.075741814852 0.020095101975 2 -0.043871364096 -0.118733744407 -0.046258345095 3 0.013351893498 0.041548426054 0.004254399951 4 0.036828046585 0.040984326495 0.004904090320 5 0.012581230971 0.075482607784 0.015823982670 6 -0.009041335148 0.035760251379 0.027071406356 7 0.018465480317 0.003637107409 -0.011644536561 8 -0.054321033734 -0.074051992707 -0.007242531352 9 -0.056506964127 -0.041210645622 0.007386192647 10 -0.006877423913 0.025055079562 0.001678340971 11 0.011781470502 0.001050251969 -0.001667328311 12 0.014617446550 -0.035959919964 -0.014048322000 13 0.003798463594 -0.005998508595 0.001346742196 14 -0.017699995060 -0.023171250530 -0.001275740472 15 0.000271290107 -0.000110347146 0.000096854560 16 0.000041409684 -0.000034119760 0.000003782290 17 0.000279893361 0.000051304113 -0.000149805079 18 0.000031363153 0.000023717881 0.000011126548 19 0.000203536386 -0.000129488727 -0.000233117327 20 0.000012348739 -0.000000576992 -0.000012624540 21 0.000007632340 -0.000000461830 0.000015651654 22 -0.000000649139 -0.000002674768 0.000000553390 23 0.000013323198 -0.000011408326 0.000002242507 24 0.000077482173 -0.000028186740 -0.000032012750 25 0.000000232154 0.000000293174 0.000000013601 26 0.000180711717 0.000121710494 -0.000036768732 27 0.000011940183 0.000029318239 0.000020199308 28 0.000202864625 -0.000048490417 -0.000065919730 29 -0.000003965683 0.000004147300 0.000004260850 30 0.000055664798 0.000004770281 -0.000029071765 31 0.000001120718 -0.000000273606 -0.000001029966 32 0.000006268591 -0.000004479482 -0.000001826569 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:34:07 2023 Module time: user time = 77.44 seconds = 1.29 minutes system time = 1.57 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 1535.29 seconds = 25.59 minutes system time = 36.03 seconds = 0.60 minutes total time = 153 seconds = 2.55 minutes Psi4 stopped on: Monday, 04 September 2023 02:34PM Psi4 wall time for execution: 0:00:23.71 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.4767778241441105, 0.904054008204908, 0.7661301184315225, -6.941236398664695, 0.812833136599402, 1.5462387997154439, -7.639106757910283, -3.2268205067504665, 0.21275102516714367, -8.664535718743391, -1.0486049236958759, 1.3260138848284935, -5.243861451471274, -3.3059559775549245, -0.605536257111634, -7.537057132588064, 2.570055238008087, 2.831541372141376, -1.2384814106526245, 2.678148373547319, -0.0741335975604638, -2.6277601394698293, 2.4946214604877732, 1.3308512421843217, -3.6790977712183204, -1.2824426070252528, -0.6542491344361044, -3.2472856922564874, 4.338146916981706, 1.7557684746611655, -1.789588080775159, -1.6850772264240255, -0.3591032672618692, -4.421890654092157, -5.205903717126047, -1.3685006913991793, -10.294109001803914, -0.5521401317320275, 0.42873406277104426, -8.905256960218699, -4.96733258964546, 0.12666453098755676, 2.0488070999240193, -2.3270206945862584, -1.3775296592786161, 3.5283885706406886, -4.145880665510026, -0.21168716924687445, 1.2971725348033682, 1.4237099332993124, -4.4144262961621115, 3.060392335851839, 4.327993902034392, -2.662895966890148, 2.954575757960035, 0.12871988598724088, -1.2579410671305258, 2.424945103873896, 5.789849792767969, -4.1619407254736105, 5.266298762109896, -3.553996175204933, 1.4910011430560133, 6.346993424168674, -5.111662111989232, 2.5676419740402725, 5.724775640938062, -1.0702679284933172, 2.2062232097740067, 4.832730778319267, 0.767096088176455, 0.612545298988146, 7.646347904537074, -0.7823316215094037, 2.6276281649986193, 1.7643044843144522, 2.0506434765103103, -2.5698359168292026, 5.444503735835801, 3.269481379692887, 0.9871611490707899, 1.7435138150213463, -2.816857583178648, -3.3118933502267556, 5.7522130329955194, 6.8751696185401645, -0.9604249106000823, 4.803896012330742, 4.9111681278488355, -0.9627004654197037, 7.34968964086999, 3.460319661977903, 1.492362042951823, 3.0488950305307823, -6.24005422722844, -0.6323180707322106], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:34:07 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.476777824144 0.904054008205 0.766130118432 12.000000000000 Gh(C) -6.941236398665 0.812833136599 1.546238799715 12.000000000000 Gh(C) -7.639106757910 -3.226820506750 0.212751025167 12.000000000000 Gh(N) -8.664535718743 -1.048604923696 1.326013884828 14.003074004430 Gh(C) -5.243861451471 -3.305955977555 -0.605536257112 12.000000000000 Gh(H) -7.537057132588 2.570055238008 2.831541372141 1.007825032230 Gh(H) -1.238481410653 2.678148373547 -0.074133597560 1.007825032230 Gh(N) -2.627760139470 2.494621460488 1.330851242184 14.003074004430 Gh(N) -3.679097771218 -1.282442607025 -0.654249134436 14.003074004430 Gh(H) -3.247285692256 4.338146916982 1.755768474661 1.007825032230 Gh(H) -1.789588080775 -1.685077226424 -0.359103267262 1.007825032230 Gh(H) -4.421890654092 -5.205903717126 -1.368500691399 1.007825032230 Gh(H) -10.294109001804 -0.552140131732 0.428734062771 1.007825032230 Gh(H) -8.905256960219 -4.967332589645 0.126664530988 1.007825032230 N 2.048807099924 -2.327020694586 -1.377529659279 14.003074004430 C 3.528388570641 -4.145880665510 -0.211687169247 12.000000000000 H 1.297172534803 1.423709933299 -4.414426296162 1.007825032230 C 3.060392335852 4.327993902034 -2.662895966890 12.000000000000 C 2.954575757960 0.128719885987 -1.257941067131 12.000000000000 H 2.424945103874 5.789849792768 -4.161940725474 1.007825032230 C 5.266298762110 -3.553996175205 1.491001143056 12.000000000000 H 6.346993424169 -5.111662111989 2.567641974040 1.007825032230 N 5.724775640938 -1.070267928493 2.206223209774 14.003074004430 C 4.832730778319 0.767096088176 0.612545298988 12.000000000000 H 7.646347904537 -0.782331621509 2.627628164999 1.007825032230 N 1.764304484314 2.050643476510 -2.569835916829 14.003074004430 N 5.444503735836 3.269481379693 0.987161149071 14.003074004430 H 1.743513815021 -2.816857583179 -3.311893350227 1.007825032230 H 5.752213032996 6.875169618540 -0.960424910600 1.007825032230 C 4.803896012331 4.911168127849 -0.962700465420 12.000000000000 H 7.349689640870 3.460319661978 1.492362042952 1.007825032230 H 3.048895030531 -6.240054227228 -0.632318070732 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02739 B = 0.00918 C = 0.00774 [cm^-1] Rotational constants: A = 821.21527 B = 275.21412 C = 232.09996 [MHz] Nuclear repulsion = 524.368803772601950 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661739 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.469 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2528 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.5980 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.119 [GiB]. Minimum eigenvalue in the overlap matrix is 1.1142405709E-03. Reciprocal condition number of the overlap matrix is 1.9312095471E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.46899982314989 -4.52469e+02 0.00000e+00 @DF-RKS iter 1: -451.77576409946505 6.93236e-01 3.37087e-03 DIIS/ADIIS @DF-RKS iter 2: -451.26734258862109 5.08422e-01 4.66101e-03 DIIS/ADIIS @DF-RKS iter 3: -452.36445008491251 -1.09711e+00 4.85427e-04 DIIS/ADIIS @DF-RKS iter 4: -452.37263689231639 -8.18681e-03 2.62968e-04 DIIS/ADIIS @DF-RKS iter 5: -452.37536250219841 -2.72561e-03 1.21190e-04 DIIS/ADIIS @DF-RKS iter 6: -452.37594118636582 -5.78684e-04 6.21742e-05 DIIS @DF-RKS iter 7: -452.37614727207648 -2.06086e-04 4.70840e-06 DIIS @DF-RKS iter 8: -452.37614829153034 -1.01945e-06 2.61755e-06 DIIS @DF-RKS iter 9: -452.37614860458524 -3.13055e-07 7.91235e-07 DIIS @DF-RKS iter 10: -452.37614863567171 -3.10865e-08 3.77446e-07 DIIS @DF-RKS iter 11: -452.37614864372688 -8.05517e-09 1.28072e-07 DIIS @DF-RKS iter 12: -452.37614864466445 -9.37575e-10 2.88359e-08 DIIS @DF-RKS iter 13: -452.37614864470208 -3.76303e-11 1.69081e-08 DIIS @DF-RKS iter 14: -452.37614864471436 -1.22782e-11 4.71289e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999915947 ; deviation = -8.405e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.343611 2A -14.343571 3A -14.342775 4A -14.342673 5A -10.230161 6A -10.224529 7A -10.208949 8A -10.208264 9A -10.207777 10A -10.207395 11A -0.994731 12A -0.941633 13A -0.939613 14A -0.887130 15A -0.763664 16A -0.706290 17A -0.671501 18A -0.649940 19A -0.561013 20A -0.551724 21A -0.537351 22A -0.505912 23A -0.479843 24A -0.467429 25A -0.463394 26A -0.442300 27A -0.413505 28A -0.402175 29A -0.370700 30A -0.361971 31A -0.355946 32A -0.346492 33A -0.298721 34A -0.258663 35A -0.177198 36A -0.110665 Virtual: 37A 0.001198 38A 0.029277 39A 0.037649 40A 0.051357 41A 0.063295 42A 0.078242 43A 0.087044 44A 0.095109 45A 0.114393 46A 0.115614 47A 0.119577 48A 0.126608 49A 0.142590 50A 0.148842 51A 0.182422 52A 0.188503 53A 0.203019 54A 0.233991 55A 0.242397 56A 0.244443 57A 0.265696 58A 0.281164 59A 0.284265 60A 0.296018 61A 0.302395 62A 0.320353 63A 0.331726 64A 0.338549 65A 0.379508 66A 0.390806 67A 0.393454 68A 0.403002 69A 0.409808 70A 0.417116 71A 0.422562 72A 0.434312 73A 0.448812 74A 0.458381 75A 0.463593 76A 0.473471 77A 0.488376 78A 0.496856 79A 0.508227 80A 0.511563 81A 0.529176 82A 0.535487 83A 0.540600 84A 0.555435 85A 0.556276 86A 0.560594 87A 0.572058 88A 0.578279 89A 0.581381 90A 0.596844 91A 0.611450 92A 0.619565 93A 0.622936 94A 0.626040 95A 0.640890 96A 0.647318 97A 0.657367 98A 0.662963 99A 0.664806 100A 0.678669 101A 0.698609 102A 0.713987 103A 0.720980 104A 0.727227 105A 0.747995 106A 0.754718 107A 0.760316 108A 0.768878 109A 0.772309 110A 0.796515 111A 0.814807 112A 0.817458 113A 0.845068 114A 0.852870 115A 0.867058 116A 0.874147 117A 0.888888 118A 0.899712 119A 0.915065 120A 0.924676 121A 0.937495 122A 0.967205 123A 0.970909 124A 0.993307 125A 0.999156 126A 1.012394 127A 1.018734 128A 1.034722 129A 1.036475 130A 1.043864 131A 1.057416 132A 1.067634 133A 1.073761 134A 1.078265 135A 1.091001 136A 1.097949 137A 1.131942 138A 1.141300 139A 1.156448 140A 1.170689 141A 1.254663 142A 1.263724 143A 1.302450 144A 1.315900 145A 1.323170 146A 1.372061 147A 1.405039 148A 1.412217 149A 1.418190 150A 1.428136 151A 1.447288 152A 1.452580 153A 1.494498 154A 1.511527 155A 1.546827 156A 1.563678 157A 1.568876 158A 1.570665 159A 1.584618 160A 1.593672 161A 1.610982 162A 1.613265 163A 1.616569 164A 1.624495 165A 1.629654 166A 1.645254 167A 1.659252 168A 1.662620 169A 1.677170 170A 1.694113 171A 1.697165 172A 1.709427 173A 1.726806 174A 1.730790 175A 1.737329 176A 1.749566 177A 1.756635 178A 1.766746 179A 1.774916 180A 1.787022 181A 1.798272 182A 1.816626 183A 1.832053 184A 1.837708 185A 1.846903 186A 1.851215 187A 1.885279 188A 1.890243 189A 1.899557 190A 1.910780 191A 1.929215 192A 1.943019 193A 1.952376 194A 1.959777 195A 1.963660 196A 1.972180 197A 1.985547 198A 1.994720 199A 1.998764 200A 2.019945 201A 2.032333 202A 2.033241 203A 2.045560 204A 2.059118 205A 2.071048 206A 2.087518 207A 2.094377 208A 2.096293 209A 2.113031 210A 2.123036 211A 2.135819 212A 2.148467 213A 2.166230 214A 2.174667 215A 2.183474 216A 2.199983 217A 2.227932 218A 2.234165 219A 2.242636 220A 2.264228 221A 2.267149 222A 2.283394 223A 2.316338 224A 2.319681 225A 2.328338 226A 2.347231 227A 2.363278 228A 2.378384 229A 2.385994 230A 2.399942 231A 2.405043 232A 2.422729 233A 2.438687 234A 2.455563 235A 2.482124 236A 2.485703 237A 2.504148 238A 2.508763 239A 2.514266 240A 2.534091 241A 2.544825 242A 2.555983 243A 2.570477 244A 2.588894 245A 2.609596 246A 2.620877 247A 2.631177 248A 2.654397 249A 2.662192 250A 2.688136 251A 2.716345 252A 2.722008 253A 2.739102 254A 2.761353 255A 2.778692 256A 2.792909 257A 2.801471 258A 2.831376 259A 2.837780 260A 2.846692 261A 2.865083 262A 2.896393 263A 2.915703 264A 2.932612 265A 2.945098 266A 2.961441 267A 2.988441 268A 3.004053 269A 3.051738 270A 3.088798 271A 3.166106 272A 3.212938 273A 3.258932 274A 3.303341 275A 3.383437 276A 3.386718 277A 3.428509 278A 3.567158 279A 3.639894 280A 3.642883 281A 3.673385 282A 3.715337 283A 3.768418 284A 3.775762 285A 3.849761 286A 3.921825 287A 3.980852 288A 4.013553 289A 4.125650 290A 4.160132 291A 4.293857 292A 4.345248 293A 4.447653 294A 4.511733 295A 4.529570 296A 4.709405 297A 4.762247 298A 4.857487 299A 5.120816 300A 5.406008 301A 5.523714 302A 5.714290 303A 5.793473 304A 5.889766 305A 5.947530 306A 6.114773 307A 18.109829 308A 18.155937 309A 18.608776 310A 18.703074 311A 25.261689 312A 25.328713 313A 25.379376 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.37614864471436 => Energetics <= Nuclear Repulsion Energy = 524.3688037726019502 One-Electron Energy = -1652.0499003886948231 Two-Electron Energy = 726.4965822808252369 DFT Exchange-Correlation Energy = -51.1797771594467719 Empirical Dispersion Energy = -0.0118571500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.3761486447144193 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.0901407 287.1642005 1.0740599 Dipole Y : -30.8092395 30.6686041 -0.1406355 Dipole Z : 29.2748085 -30.0213091 -0.7465006 Magnitude : 1.3155402 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:34:23 2023 Module time: user time = 161.95 seconds = 2.70 minutes system time = 3.55 seconds = 0.06 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 1698.71 seconds = 28.31 minutes system time = 39.64 seconds = 0.66 minutes total time = 169 seconds = 2.82 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:34:23 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.476777824144 0.904054008205 0.766130118432 12.000000000000 Gh(C) -6.941236398665 0.812833136599 1.546238799715 12.000000000000 Gh(C) -7.639106757910 -3.226820506750 0.212751025167 12.000000000000 Gh(N) -8.664535718743 -1.048604923696 1.326013884828 14.003074004430 Gh(C) -5.243861451471 -3.305955977555 -0.605536257112 12.000000000000 Gh(H) -7.537057132588 2.570055238008 2.831541372141 1.007825032230 Gh(H) -1.238481410653 2.678148373547 -0.074133597560 1.007825032230 Gh(N) -2.627760139470 2.494621460488 1.330851242184 14.003074004430 Gh(N) -3.679097771218 -1.282442607025 -0.654249134436 14.003074004430 Gh(H) -3.247285692256 4.338146916982 1.755768474661 1.007825032230 Gh(H) -1.789588080775 -1.685077226424 -0.359103267262 1.007825032230 Gh(H) -4.421890654092 -5.205903717126 -1.368500691399 1.007825032230 Gh(H) -10.294109001804 -0.552140131732 0.428734062771 1.007825032230 Gh(H) -8.905256960219 -4.967332589645 0.126664530988 1.007825032230 N 2.048807099924 -2.327020694586 -1.377529659279 14.003074004430 C 3.528388570641 -4.145880665510 -0.211687169247 12.000000000000 H 1.297172534803 1.423709933299 -4.414426296162 1.007825032230 C 3.060392335852 4.327993902034 -2.662895966890 12.000000000000 C 2.954575757960 0.128719885987 -1.257941067131 12.000000000000 H 2.424945103874 5.789849792768 -4.161940725474 1.007825032230 C 5.266298762110 -3.553996175205 1.491001143056 12.000000000000 H 6.346993424169 -5.111662111989 2.567641974040 1.007825032230 N 5.724775640938 -1.070267928493 2.206223209774 14.003074004430 C 4.832730778319 0.767096088176 0.612545298988 12.000000000000 H 7.646347904537 -0.782331621509 2.627628164999 1.007825032230 N 1.764304484314 2.050643476510 -2.569835916829 14.003074004430 N 5.444503735836 3.269481379693 0.987161149071 14.003074004430 H 1.743513815021 -2.816857583179 -3.311893350227 1.007825032230 H 5.752213032996 6.875169618540 -0.960424910600 1.007825032230 C 4.803896012331 4.911168127849 -0.962700465420 12.000000000000 H 7.349689640870 3.460319661978 1.492362042952 1.007825032230 H 3.048895030531 -6.240054227228 -0.632318070732 1.007825032230 Nuclear repulsion = 524.368803772601950 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661739 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000099233431 0.000027214763 -0.000075979762 2 -0.000023191644 0.000002617611 0.000023878511 3 -0.000016114323 -0.000000920177 0.000005920099 4 0.000003953124 -0.000001966351 0.000000342356 5 -0.000038542348 -0.000003743742 -0.000007353163 6 0.000000982466 0.000001089501 -0.000000242951 7 -0.000099224724 0.000248864252 0.000616177113 8 -0.000202734859 -0.000084951087 0.000158391052 9 -0.000209810343 0.000046317139 -0.000159282731 10 -0.000050492955 0.000007732730 0.000020478921 11 -0.000357215303 0.000090390190 0.001036001063 12 -0.000058533957 -0.000025033305 0.000007865166 13 -0.000000332208 -0.000000353091 0.000000029139 14 0.000000235044 -0.000000148764 0.000000133993 15 0.043987406977 0.012591724350 0.057918679069 16 0.001009186427 0.055936497805 0.001356699037 17 -0.003612281584 -0.008386549874 -0.021305095433 18 0.005583622745 -0.044362067807 0.032485685411 19 -0.094972379656 -0.027133303470 -0.086673278068 20 -0.009834522233 0.027243344561 -0.026191649334 21 -0.021468981365 0.044848583184 -0.019125539230 22 0.017734509552 -0.027646604271 0.016672740353 23 -0.049688448405 -0.009353502090 -0.044642416255 24 0.087824119305 0.028749733640 0.096504656732 25 0.017145894251 0.003178513253 0.002992348001 26 0.047490001635 0.019108330082 0.050034985320 27 -0.043995754253 -0.017483697321 -0.041577223671 28 -0.001432146863 -0.004419252188 -0.025263929512 29 0.015813993317 0.033716045131 -0.001862257017 30 -0.018891633907 -0.049686089806 0.010029602736 31 0.015450309667 0.000433299486 0.003451907192 32 -0.006996479802 -0.037681773123 -0.006415441398 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:34:31 2023 Module time: user time = 79.43 seconds = 1.32 minutes system time = 1.66 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 1778.43 seconds = 29.64 minutes system time = 41.32 seconds = 0.69 minutes total time = 177 seconds = 2.95 minutes Psi4 stopped on: Monday, 04 September 2023 02:34PM Psi4 wall time for execution: 0:00:24.51 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.202397092340 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.217301161108 -0.014904068768 -9.352444349915 -0.014904068768 -9.352444349915 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.47677782 0.90405401 0.76613012 6.000000 12.000000 -6.94123640 0.81283314 1.54623880 6.000000 12.000000 -7.63910676 -3.22682051 0.21275103 7.000000 14.003074 -8.66453572 -1.04860492 1.32601388 6.000000 12.000000 -5.24386145 -3.30595598 -0.60553626 1.000000 1.007825 -7.53705713 2.57005524 2.83154137 1.000000 1.007825 -1.23848141 2.67814837 -0.07413360 7.000000 14.003074 -2.62776014 2.49462146 1.33085124 7.000000 14.003074 -3.67909777 -1.28244261 -0.65424913 1.000000 1.007825 -3.24728569 4.33814692 1.75576847 1.000000 1.007825 -1.78958808 -1.68507723 -0.35910327 1.000000 1.007825 -4.42189065 -5.20590372 -1.36850069 1.000000 1.007825 -10.29410900 -0.55214013 0.42873406 1.000000 1.007825 -8.90525696 -4.96733259 0.12666453 7.000000 14.003074 2.04880710 -2.32702069 -1.37752966 6.000000 12.000000 3.52838857 -4.14588067 -0.21168717 1.000000 1.007825 1.29717253 1.42370993 -4.41442630 6.000000 12.000000 3.06039234 4.32799390 -2.66289597 6.000000 12.000000 2.95457576 0.12871989 -1.25794107 1.000000 1.007825 2.42494510 5.78984979 -4.16194073 6.000000 12.000000 5.26629876 -3.55399618 1.49100114 1.000000 1.007825 6.34699342 -5.11166211 2.56764197 7.000000 14.003074 5.72477564 -1.07026793 2.20622321 6.000000 12.000000 4.83273078 0.76709609 0.61254530 1.000000 1.007825 7.64634790 -0.78233162 2.62762816 7.000000 14.003074 1.76430448 2.05064348 -2.56983592 7.000000 14.003074 5.44450374 3.26948138 0.98716115 1.000000 1.007825 1.74351382 -2.81685758 -3.31189335 1.000000 1.007825 5.75221303 6.87516962 -0.96042491 6.000000 12.000000 4.80389601 4.91116813 -0.96270047 1.000000 1.007825 7.34968964 3.46031966 1.49236204 1.000000 1.007825 3.04889503 -6.24005423 -0.63231807 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.476778 -2.369009 Y(1) = 0.904054 0.478405 Z(1) = 0.766130 0.405419 X(2) = -6.941236 -3.673144 Y(2) = 0.812833 0.430133 Z(2) = 1.546239 0.818234 X(3) = -7.639107 -4.042441 Y(3) = -3.226821 -1.707560 Z(3) = 0.212751 0.112583 X(4) = -8.664536 -4.585075 Y(4) = -1.048605 -0.554898 Z(4) = 1.326014 0.701696 X(5) = -5.243861 -2.774932 Y(5) = -3.305956 -1.749437 Z(5) = -0.605536 -0.320436 X(6) = -7.537057 -3.988439 Y(6) = 2.570055 1.360015 Z(6) = 2.831541 1.498387 X(7) = -1.238481 -0.655376 Y(7) = 2.678148 1.417215 Z(7) = -0.074134 -0.039230 X(8) = -2.627760 -1.390551 Y(8) = 2.494621 1.320097 Z(8) = 1.330851 0.704256 X(9) = -3.679098 -1.946895 Y(9) = -1.282443 -0.678639 Z(9) = -0.654249 -0.346214 X(10) = -3.247286 -1.718390 Y(10) = 4.338147 2.295648 Z(10) = 1.755768 0.929113 X(11) = -1.789588 -0.947009 Y(11) = -1.685077 -0.891704 Z(11) = -0.359103 -0.190029 X(12) = -4.421891 -2.339964 Y(12) = -5.205904 -2.754846 Z(12) = -1.368501 -0.724179 X(13) = -10.294109 -5.447408 Y(13) = -0.552140 -0.292180 Z(13) = 0.428734 0.226876 X(14) = -8.905257 -4.712459 Y(14) = -4.967333 -2.628599 Z(14) = 0.126665 0.067028 X(15) = 2.048807 1.084182 Y(15) = -2.327021 -1.231406 Z(15) = -1.377530 -0.728957 X(16) = 3.528389 1.867143 Y(16) = -4.145881 -2.193906 Z(16) = -0.211687 -0.112020 X(17) = 1.297173 0.686434 Y(17) = 1.423710 0.753395 Z(17) = -4.414426 -2.336014 X(18) = 3.060392 1.619490 Y(18) = 4.327994 2.290276 Z(18) = -2.662896 -1.409144 X(19) = 2.954576 1.563494 Y(19) = 0.128720 0.068116 Z(19) = -1.257941 -0.665674 X(20) = 2.424945 1.283226 Y(20) = 5.789850 3.063857 Z(20) = -4.161941 -2.202404 X(21) = 5.266299 2.786805 Y(21) = -3.553996 -1.880694 Z(21) = 1.491001 0.789004 X(22) = 6.346993 3.358684 Y(22) = -5.111662 -2.704975 Z(22) = 2.567642 1.358738 X(23) = 5.724776 3.029421 Y(23) = -1.070268 -0.566361 Z(23) = 2.206223 1.167483 X(24) = 4.832731 2.557371 Y(24) = 0.767096 0.405930 Z(24) = 0.612545 0.324145 X(25) = 7.646348 4.046273 Y(25) = -0.782332 -0.413992 Z(25) = 2.627628 1.390481 X(26) = 1.764304 0.933630 Y(26) = 2.050643 1.085154 Z(26) = -2.569836 -1.359899 X(27) = 5.444504 2.881107 Y(27) = 3.269481 1.730135 Z(27) = 0.987161 0.522383 X(28) = 1.743514 0.922628 Y(28) = -2.816858 -1.490617 Z(28) = -3.311893 -1.752578 X(29) = 5.752213 3.043940 Y(29) = 6.875170 3.638183 Z(29) = -0.960425 -0.508235 X(30) = 4.803896 2.542112 Y(30) = 4.911168 2.598878 Z(30) = -0.962700 -0.509439 X(31) = 7.349690 3.889288 Y(31) = 3.460320 1.831122 Z(31) = 1.492362 0.789724 X(32) = 3.048895 1.613406 Y(32) = -6.240054 -3.302094 Z(32) = -0.632318 -0.334608 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.36901 -0.59306 -0.01605 -2.38505 Y(1) 0.47840 -0.60020 -0.01228 0.46612 Z(1) 0.40542 -0.15580 -0.00558 0.39984 X(2) -3.67314 0.36269 0.00916 -3.66398 Y(2) 0.43013 0.99038 0.01724 0.44737 Z(2) 0.81823 0.38279 0.00772 0.82595 X(3) -4.04244 -0.12116 -0.00247 -4.04492 Y(3) -1.70756 -0.35059 -0.00537 -1.71293 Z(3) 0.11258 -0.03567 0.00072 0.11330 X(4) -4.58507 -0.32339 -0.00685 -4.59193 Y(4) -0.55490 -0.35324 -0.00778 -0.56268 Z(4) 0.70170 -0.03241 0.00010 0.70180 X(5) -2.77493 -0.08731 -0.00205 -2.77698 Y(5) -1.74944 -0.57413 -0.00826 -1.75769 Z(5) -0.32044 -0.12614 -0.00218 -0.32262 X(6) -3.98844 0.07464 0.00155 -3.98689 Y(6) 1.36001 -0.29437 -0.00661 1.35340 Z(6) 1.49839 -0.21451 -0.00601 1.49237 X(7) -0.65538 -0.12301 -0.00556 -0.66094 Y(7) 1.41722 -0.05049 0.00018 1.41739 Z(7) -0.03923 0.07952 0.00052 -0.03871 X(8) -1.39055 0.39613 0.00995 -1.38061 Y(8) 1.32010 0.60869 0.01127 1.33137 Z(8) 0.70426 0.05995 0.00431 0.70856 X(9) -1.94689 0.41738 0.00907 -1.93782 Y(9) -0.67864 0.32110 0.00913 -0.66951 Z(9) -0.34621 -0.04295 -0.00089 -0.34710 X(10) -1.71839 0.04755 0.00103 -1.71736 Y(10) 2.29565 -0.21250 -0.00677 2.28888 Z(10) 0.92911 -0.00851 -0.00090 0.92821 X(11) -0.94701 -0.07110 -0.00480 -0.95180 Y(11) -0.89170 -0.01423 -0.00230 -0.89400 Z(11) -0.19003 -0.00949 0.00034 -0.18969 X(12) -2.33996 -0.11559 -0.00304 -2.34300 Y(12) -2.75485 0.28908 0.00653 -2.74831 Z(12) -0.72418 0.11671 0.00365 -0.72053 X(13) -5.44741 -0.03390 0.00253 -5.44488 Y(13) -0.29218 0.04843 0.00037 -0.29181 Z(13) 0.22688 -0.02285 -0.00090 0.22598 X(14) -4.71246 0.14208 0.00365 -4.70881 Y(14) -2.62860 0.18700 0.00447 -2.62413 Z(14) 0.06703 0.01228 -0.00034 0.06669 X(15) 1.08418 -0.37083 -0.00788 1.07630 Y(15) -1.23141 -0.10943 0.00048 -1.23093 Z(15) -0.72896 -0.48124 -0.00941 -0.73837 X(16) 1.86714 0.00576 0.00034 1.86748 Y(16) -2.19391 -0.47626 -0.00688 -2.20079 Z(16) -0.11202 -0.00006 -0.00114 -0.11316 X(17) 0.68643 0.02544 0.00213 0.68856 Y(17) 0.75339 0.06714 0.00271 0.75611 Z(17) -2.33601 0.16931 0.00590 -2.33011 X(18) 1.61949 -0.02876 0.00009 1.61958 Y(18) 2.29028 0.39058 0.00488 2.29516 Z(18) -1.40914 -0.27375 -0.00530 -1.41444 X(19) 1.56349 0.81759 0.02290 1.58639 Y(19) 0.06812 0.21825 0.00473 0.07284 Z(19) -0.66567 0.72812 0.01499 -0.65068 X(20) 1.28323 0.08185 0.00214 1.28537 Y(20) 3.06386 -0.22636 -0.00476 3.05909 Z(20) -2.20240 0.21520 0.00535 -2.19706 X(21) 2.78681 0.17076 0.00331 2.79011 Y(21) -1.88069 -0.37038 -0.00472 -1.88542 Z(21) 0.78900 0.15556 0.00251 0.79151 X(22) 3.35868 -0.14709 -0.00399 3.35469 Y(22) -2.70498 0.22890 0.00522 -2.69975 Z(22) 1.35874 -0.13831 -0.00327 1.35546 X(23) 3.02942 0.41386 0.00748 3.03690 Y(23) -0.56636 0.08643 0.00444 -0.56193 Z(23) 1.16748 0.35025 0.00710 1.17458 X(24) 2.55737 -0.72176 -0.01486 2.54251 Y(24) 0.40593 -0.23678 -0.00618 0.39975 Z(24) 0.32415 -0.77558 -0.02084 0.30331 X(25) 4.04627 -0.14714 -0.00543 4.04084 Y(25) -0.41399 -0.02547 -0.00162 -0.41561 Z(25) 1.39048 -0.02086 -0.00260 1.38788 X(26) 0.93363 -0.40705 -0.00790 0.92573 Y(26) 1.08515 -0.15035 -0.00534 1.07982 Z(26) -1.35990 -0.42556 -0.00723 -1.36713 X(27) 2.88111 0.37281 0.00698 2.88809 Y(27) 1.73014 0.13860 0.00034 1.73047 Z(27) 0.52238 0.32689 0.00804 0.53042 X(28) 0.92263 0.01671 0.00257 0.92519 Y(28) -1.49062 0.03449 0.00120 -1.48941 Z(28) -1.75258 0.19754 0.00648 -1.74610 X(29) 3.04394 -0.13027 -0.00366 3.04028 Y(29) 3.63818 -0.27872 -0.00638 3.63181 Z(29) -0.50823 0.01448 0.00020 -0.50803 X(30) 2.54211 0.15129 0.00330 2.54541 Y(30) 2.59888 0.40439 0.00546 2.60434 Z(30) -0.50944 -0.07233 -0.00050 -0.50994 X(31) 3.88929 -0.13241 -0.00515 3.88413 Y(31) 1.83112 -0.00213 -0.00048 1.83064 Z(31) 0.78972 -0.02522 -0.00266 0.78706 X(32) 1.61341 0.05741 0.00152 1.61493 Y(32) -3.30209 0.31227 0.00710 -3.29500 Z(32) -0.33461 0.05273 0.00184 -0.33277 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 2 -773.21730116 6.11e-02 1.20e-01 3.72e-02 o 4.33e-02 1.28e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3850547027 0.4661204910 0.3998396414 C -3.6639791230 0.4473694188 0.8259537852 C -4.0449161786 -1.7129309589 0.1133011877 N -4.5919270367 -0.5626789537 0.7017951403 C -2.7769821350 -1.7576942061 -0.3226154767 H -3.9868853511 1.3534003232 1.4923743893 H -0.6609405483 1.4173910696 -0.0387106290 N -1.3806050998 1.3313695772 0.7085642575 N -1.9378223979 -0.6695119456 -0.3471001190 H -1.7173551963 2.2888812076 0.9282108357 H -0.9518046174 -0.8940002425 -0.1896912565 H -2.3430026771 -2.7483143211 -0.7205339998 H -5.4448772424 -0.2918107448 0.2259772711 H -4.7088102654 -2.6241250396 0.0666866059 N 1.0762977571 -1.2309263462 -0.7383715907 C 1.8674793253 -2.2007875557 -0.1131646003 H 0.6885618764 0.7561088260 -2.3301110080 C 1.6195806902 2.2951576255 -1.4144400648 C 1.5863922077 0.0728409436 -0.6506849511 H 1.2853651925 3.0590919690 -2.1970563244 C 2.7901127750 -1.8854179402 0.7915126031 H 3.3546946520 -2.6997529200 1.3554643178 N 3.0368997056 -0.5619250534 1.1745782341 C 2.5425145299 0.3997534034 0.3033098686 H 4.0408413224 -0.4156139164 1.3878806618 N 0.9257294360 1.0798175544 -1.3671271109 N 2.8880878656 1.7304733884 0.5304203651 H 0.9251948807 -1.4894147110 -1.7460969146 H 3.0402771155 3.6318066511 -0.5080304318 C 2.5454093623 2.6043391350 -0.5099409429 H 3.8841345879 1.8306405196 0.7870621861 H 1.6149278733 -3.2949959886 -0.3327702379 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.385054702652 0.466120491026 0.399839641406 C -3.663979123040 0.447369418787 0.825953785241 C -4.044916178617 -1.712930958919 0.113301187748 N -4.591927036683 -0.562678953703 0.701795140288 C -2.776982134959 -1.757694206084 -0.322615476732 H -3.986885351066 1.353400323233 1.492374389311 H -0.660940548281 1.417391069629 -0.038710628996 N -1.380605099765 1.331369577228 0.708564257539 N -1.937822397938 -0.669511945607 -0.347100119049 H -1.717355196277 2.288881207648 0.928210835683 H -0.951804617368 -0.894000242470 -0.189691256531 H -2.343002677052 -2.748314321068 -0.720533999832 H -5.444877242421 -0.291810744764 0.225977271116 H -4.708810265419 -2.624125039556 0.066686605940 N 1.076297757062 -1.230926346249 -0.738371590713 C 1.867479325279 -2.200787555697 -0.113164600343 H 0.688561876415 0.756108825978 -2.330111008007 C 1.619580690213 2.295157625535 -1.414440064819 C 1.586392207720 0.072840943566 -0.650684951072 H 1.285365192485 3.059091969038 -2.197056324363 C 2.790112774983 -1.885417940200 0.791512603126 H 3.354694652016 -2.699752919994 1.355464317807 N 3.036899705568 -0.561925053366 1.174578234125 C 2.542514529943 0.399753403397 0.303309868646 H 4.040841322413 -0.415613916395 1.387880661826 N 0.925729435973 1.079817554389 -1.367127110935 N 2.888087865568 1.730473388394 0.530420365125 H 0.925194880684 -1.489414711007 -1.746096914558 H 3.040277115457 3.631806651090 -0.508030431827 C 2.545409362280 2.604339134987 -0.509940942916 H 3.884134587933 1.830640519606 0.787062186072 H 1.614927873348 -3.294995988613 -0.332770237889 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.5071001822469405, 0.880840069502312, 0.755587416359015, -6.923917071939878, 0.8454056784123083, 1.560826446390658, -7.643783778019517, -3.2369703841743473, 0.2141082145320503, -8.677484487416086, -1.0633091190575998, 1.3262006113218152, -5.247735690361268, -3.321560661802545, -0.6096548948575264, -7.5341214071147995, 2.5575559490172144, 2.820178872445204, -1.2489966214605133, 2.6784809342686784, -0.07315248694638261, -2.608965525965308, 2.5159238727283566, 1.33899238903646, -3.661953611880892, -1.2651942149190432, -0.6559241631164483, -3.2453309810961035, 4.325358616161512, 1.7540642661237844, -1.7986500517721764, -1.6894156143608356, -0.35846452323735767, -4.427633370843049, -5.193561373491346, -1.3616119237630742, -10.289326774914281, -0.5514423880705064, 0.4270351529876775, -8.898361778386706, -4.9588776437177, 0.12601942146291506], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:34:32 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.507100182247 0.880840069502 0.755587416359 12.000000000000 C -6.923917071940 0.845405678412 1.560826446391 12.000000000000 C -7.643783778020 -3.236970384174 0.214108214532 12.000000000000 N -8.677484487416 -1.063309119058 1.326200611322 14.003074004430 C -5.247735690361 -3.321560661803 -0.609654894858 12.000000000000 H -7.534121407115 2.557555949017 2.820178872445 1.007825032230 H -1.248996621461 2.678480934269 -0.073152486946 1.007825032230 N -2.608965525965 2.515923872728 1.338992389036 14.003074004430 N -3.661953611881 -1.265194214919 -0.655924163116 14.003074004430 H -3.245330981096 4.325358616162 1.754064266124 1.007825032230 H -1.798650051772 -1.689415614361 -0.358464523237 1.007825032230 H -4.427633370843 -5.193561373491 -1.361611923763 1.007825032230 H -10.289326774914 -0.551442388071 0.427035152988 1.007825032230 H -8.898361778387 -4.958877643718 0.126019421463 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12603 B = 0.01671 C = 0.01485 [cm^-1] Rotational constants: A = 3778.19229 B = 500.80461 C = 445.11109 [MHz] Nuclear repulsion = 297.972239613585145 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295559 Total Blocks = 2219 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4787 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0967 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.913 [GiB]. Minimum eigenvalue in the overlap matrix is 1.3290484687E-03. Reciprocal condition number of the overlap matrix is 2.3472116414E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.66419746059313 -3.20664e+02 0.00000e+00 @DF-RKS iter 1: -320.35510776789067 3.09090e-01 7.29920e-03 DIIS/ADIIS @DF-RKS iter 2: -320.06122161686744 2.93886e-01 9.37699e-03 DIIS/ADIIS @DF-RKS iter 3: -320.84011181202123 -7.78890e-01 9.07981e-04 DIIS/ADIIS @DF-RKS iter 4: -320.84235939551030 -2.24758e-03 7.38510e-04 DIIS/ADIIS @DF-RKS iter 5: -320.84680549263442 -4.44610e-03 2.07389e-04 DIIS/ADIIS @DF-RKS iter 6: -320.84715008835326 -3.44596e-04 8.09675e-05 DIIS @DF-RKS iter 7: -320.84720366804822 -5.35797e-05 1.10617e-05 DIIS @DF-RKS iter 8: -320.84720441113683 -7.43089e-07 6.68306e-06 DIIS @DF-RKS iter 9: -320.84720478400067 -3.72864e-07 8.19329e-07 DIIS @DF-RKS iter 10: -320.84720478945451 -5.45384e-09 3.43253e-07 DIIS @DF-RKS iter 11: -320.84720479045416 -9.99648e-10 8.09662e-08 DIIS @DF-RKS iter 12: -320.84720479052288 -6.87237e-11 1.93715e-08 DIIS @DF-RKS iter 13: -320.84720479052561 -2.72848e-12 1.08350e-08 DIIS @DF-RKS iter 14: -320.84720479052623 -6.25278e-13 2.89647e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000098190 ; deviation = 9.819e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.343003 2A -14.332936 3A -14.319076 4A -10.234837 5A -10.201060 6A -10.190815 7A -10.181694 8A -0.968816 9A -0.916193 10A -0.880745 11A -0.731133 12A -0.680676 13A -0.613897 14A -0.539433 15A -0.520157 16A -0.510021 17A -0.477740 18A -0.447592 19A -0.413295 20A -0.398816 21A -0.390673 22A -0.352540 23A -0.318576 24A -0.286163 25A -0.217433 26A -0.134630 Virtual: 27A 0.029978 28A 0.044295 29A 0.058614 30A 0.079772 31A 0.103009 32A 0.108735 33A 0.119316 34A 0.133399 35A 0.143091 36A 0.222789 37A 0.260503 38A 0.273082 39A 0.332444 40A 0.354043 41A 0.411332 42A 0.427695 43A 0.438999 44A 0.462602 45A 0.483402 46A 0.496006 47A 0.517539 48A 0.528841 49A 0.543567 50A 0.571883 51A 0.582683 52A 0.602910 53A 0.607216 54A 0.617919 55A 0.624096 56A 0.657339 57A 0.657673 58A 0.678827 59A 0.697408 60A 0.762106 61A 0.766109 62A 0.798912 63A 0.821142 64A 0.828915 65A 0.844215 66A 0.873076 67A 0.894552 68A 0.909834 69A 0.968303 70A 0.987067 71A 1.022261 72A 1.035102 73A 1.041148 74A 1.065852 75A 1.079305 76A 1.140094 77A 1.166238 78A 1.243376 79A 1.268899 80A 1.321226 81A 1.361974 82A 1.399662 83A 1.439977 84A 1.449073 85A 1.477805 86A 1.488370 87A 1.536087 88A 1.555349 89A 1.567879 90A 1.588024 91A 1.605218 92A 1.618453 93A 1.650575 94A 1.663720 95A 1.686374 96A 1.728129 97A 1.737366 98A 1.761414 99A 1.785912 100A 1.806106 101A 1.837097 102A 1.863192 103A 1.915952 104A 1.936492 105A 1.946466 106A 1.976621 107A 2.010431 108A 2.026810 109A 2.049992 110A 2.071740 111A 2.094935 112A 2.140459 113A 2.144458 114A 2.213889 115A 2.258225 116A 2.330560 117A 2.415524 118A 2.445926 119A 2.501795 120A 2.540437 121A 2.578777 122A 2.599353 123A 2.616218 124A 2.649939 125A 2.688944 126A 2.709072 127A 2.769849 128A 2.827427 129A 2.833044 130A 2.896627 131A 3.004881 132A 3.149642 133A 3.415443 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.84720479052623 => Energetics <= Nuclear Repulsion Energy = 297.9722396135851454 One-Electron Energy = -1024.1879880476312792 Two-Electron Energy = 441.8802202723116466 DFT Exchange-Correlation Energy = -36.5041981287917068 Empirical Dispersion Energy = -0.0074785000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8472047905262343 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.5354883 -288.0164667 0.5190216 Dipole Y : 31.0129819 -30.5136695 0.4993123 Dipole Z : -29.3531430 28.9241537 -0.4289893 Magnitude : 0.8382887 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:34:36 2023 Module time: user time = 42.27 seconds = 0.70 minutes system time = 0.47 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1825.11 seconds = 30.42 minutes system time = 41.97 seconds = 0.70 minutes total time = 182 seconds = 3.03 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:34:36 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.507100182247 0.880840069502 0.755587416359 12.000000000000 C -6.923917071940 0.845405678412 1.560826446391 12.000000000000 C -7.643783778020 -3.236970384174 0.214108214532 12.000000000000 N -8.677484487416 -1.063309119058 1.326200611322 14.003074004430 C -5.247735690361 -3.321560661803 -0.609654894858 12.000000000000 H -7.534121407115 2.557555949017 2.820178872445 1.007825032230 H -1.248996621461 2.678480934269 -0.073152486946 1.007825032230 N -2.608965525965 2.515923872728 1.338992389036 14.003074004430 N -3.661953611881 -1.265194214919 -0.655924163116 14.003074004430 H -3.245330981096 4.325358616162 1.754064266124 1.007825032230 H -1.798650051772 -1.689415614361 -0.358464523237 1.007825032230 H -4.427633370843 -5.193561373491 -1.361611923763 1.007825032230 H -10.289326774914 -0.551442388071 0.427035152988 1.007825032230 H -8.898361778387 -4.958877643718 0.126019421463 1.007825032230 Nuclear repulsion = 297.972239613585145 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295559 Total Blocks = 2219 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.025990655151 0.044161094804 0.012547443412 2 -0.011156195041 -0.085659230186 -0.040085310889 3 0.008003835509 0.033556421646 0.004772149375 4 0.018560992915 0.023956429345 -0.000577228082 5 0.006495717753 0.058174916245 0.013849165750 6 -0.008595390470 0.029511132613 0.023075601540 7 0.014451805426 0.001765729250 -0.008157707557 8 -0.027446969499 -0.041713610453 -0.002215172299 9 -0.030905527427 -0.024093301490 0.009230673146 10 -0.004702796516 0.015062455739 0.000605222917 11 0.004170871468 -0.000104837938 -0.003486610144 12 0.012392273848 -0.030316033657 -0.011774578183 13 0.006793340385 -0.006286877325 0.003210661556 14 -0.014057958838 -0.018012991472 -0.000981373837 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:34:37 2023 Module time: user time = 13.01 seconds = 0.22 minutes system time = 0.24 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 1838.38 seconds = 30.64 minutes system time = 42.22 seconds = 0.70 minutes total time = 183 seconds = 3.05 minutes Psi4 stopped on: Monday, 04 September 2023 02:34PM Psi4 wall time for execution: 0:00:05.22 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.033907990291756, -2.3261136750216487, -1.395320085265687, 3.5290244697330198, -4.158885740583042, -0.21385010174511213, 1.3011933668558942, 1.4288386021394754, -4.40327164704769, 3.0605639425834053, 4.337219327018108, -2.6729043433836606, 2.997846800151283, 0.13764943406048474, -1.229616351482944, 2.4289881849921535, 5.78084601406879, -4.151834735250499, 5.272549003858173, -3.5629235390033838, 1.4957420447565393, 6.339454126849152, -5.101793625193872, 2.561456333486538, 5.738908714007878, -1.061884453895581, 2.2196311754207962, 4.8046561315894465, 0.7554244501391723, 0.5731725828890083, 7.636083415793176, -0.7853964759159564, 2.6227143456712247, 1.7493751002642817, 2.04055944325608, -2.5834958183551966, 5.457695092180981, 3.2701207714571408, 1.0023492214507324, 1.7483649371689503, -2.8145858910307395, -3.2996449570207327, 5.745291093710404, 6.863119911176967, -0.9600383795505405, 4.810126571884919, 4.921487702936708, -0.963648722269218, 7.339950605611764, 3.4594092162213093, 1.4873319753798493, 3.0517713929955597, -6.2266400029611, -0.6288446123145454], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:34:37 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.033907990292 -2.326113675022 -1.395320085266 14.003074004430 C 3.529024469733 -4.158885740583 -0.213850101745 12.000000000000 H 1.301193366856 1.428838602139 -4.403271647048 1.007825032230 C 3.060563942583 4.337219327018 -2.672904343384 12.000000000000 C 2.997846800151 0.137649434060 -1.229616351483 12.000000000000 H 2.428988184992 5.780846014069 -4.151834735250 1.007825032230 C 5.272549003858 -3.562923539003 1.495742044757 12.000000000000 H 6.339454126849 -5.101793625194 2.561456333487 1.007825032230 N 5.738908714008 -1.061884453896 2.219631175421 14.003074004430 C 4.804656131589 0.755424450139 0.573172582889 12.000000000000 H 7.636083415793 -0.785396475916 2.622714345671 1.007825032230 N 1.749375100264 2.040559443256 -2.583495818355 14.003074004430 N 5.457695092181 3.270120771457 1.002349221451 14.003074004430 H 1.748364937169 -2.814585891031 -3.299644957021 1.007825032230 H 5.745291093710 6.863119911177 -0.960038379551 1.007825032230 C 4.810126571885 4.921487702937 -0.963648722269 12.000000000000 H 7.339950605612 3.459409216221 1.487331975380 1.007825032230 H 3.051771392996 -6.226640002961 -0.628844612315 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03522 B = 0.02135 C = 0.01546 [cm^-1] Rotational constants: A = 1055.76735 B = 640.10293 C = 463.50793 [MHz] Nuclear repulsion = 523.543472752338289 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375859 Total Blocks = 2750 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.169 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4269 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6420 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.419 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0705693317E-03. Reciprocal condition number of the overlap matrix is 1.8873900292E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.40909768562955 -4.52409e+02 0.00000e+00 @DF-RKS iter 1: -451.81659339881054 5.92504e-01 5.74952e-03 DIIS/ADIIS @DF-RKS iter 2: -451.44200263783563 3.74591e-01 7.54625e-03 DIIS/ADIIS @DF-RKS iter 3: -452.38197857084720 -9.39976e-01 7.42316e-04 DIIS/ADIIS @DF-RKS iter 4: -452.38872559417160 -6.74702e-03 3.65415e-04 DIIS/ADIIS @DF-RKS iter 5: -452.39082258143156 -2.09699e-03 9.07167e-05 DIIS @DF-RKS iter 6: -452.39090606345042 -8.34820e-05 5.38594e-05 DIIS @DF-RKS iter 7: -452.39095448579616 -4.84223e-05 1.27960e-05 DIIS @DF-RKS iter 8: -452.39095731436794 -2.82857e-06 4.07760e-06 DIIS @DF-RKS iter 9: -452.39095756934887 -2.54981e-07 1.14475e-06 DIIS @DF-RKS iter 10: -452.39095759068357 -2.13347e-08 5.34156e-07 DIIS @DF-RKS iter 11: -452.39095759551248 -4.82891e-09 2.33431e-07 DIIS @DF-RKS iter 12: -452.39095759645443 -9.41952e-10 4.13104e-08 DIIS @DF-RKS iter 13: -452.39095759647677 -2.23395e-11 2.59006e-08 DIIS @DF-RKS iter 14: -452.39095759648586 -9.09495e-12 6.78346e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000333738 ; deviation = 3.337e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339677 2A -14.338702 3A -14.338293 4A -14.337476 5A -10.225809 6A -10.222143 7A -10.206411 8A -10.205864 9A -10.205398 10A -10.205052 11A -0.988478 12A -0.934231 13A -0.931690 14A -0.879699 15A -0.759649 16A -0.703117 17A -0.680251 18A -0.641461 19A -0.559435 20A -0.545163 21A -0.530552 22A -0.506676 23A -0.477891 24A -0.469407 25A -0.457619 26A -0.439581 27A -0.413037 28A -0.401571 29A -0.364404 30A -0.358435 31A -0.352907 32A -0.347658 33A -0.293597 34A -0.258381 35A -0.175513 36A -0.116822 Virtual: 37A 0.006979 38A 0.036144 39A 0.045124 40A 0.057249 41A 0.063317 42A 0.089563 43A 0.101269 44A 0.118669 45A 0.119588 46A 0.130404 47A 0.153572 48A 0.187469 49A 0.239558 50A 0.241032 51A 0.263131 52A 0.293306 53A 0.311334 54A 0.335843 55A 0.385501 56A 0.398225 57A 0.418579 58A 0.424178 59A 0.457256 60A 0.459420 61A 0.461407 62A 0.472746 63A 0.484900 64A 0.488160 65A 0.519314 66A 0.538175 67A 0.553221 68A 0.558588 69A 0.564258 70A 0.577079 71A 0.577980 72A 0.589385 73A 0.593139 74A 0.622790 75A 0.630414 76A 0.632242 77A 0.649154 78A 0.660099 79A 0.664989 80A 0.685484 81A 0.732422 82A 0.734868 83A 0.756435 84A 0.762727 85A 0.770585 86A 0.822082 87A 0.846130 88A 0.853450 89A 0.885836 90A 0.894280 91A 0.926403 92A 0.936199 93A 0.977305 94A 0.997084 95A 1.007509 96A 1.026815 97A 1.032784 98A 1.035442 99A 1.054782 100A 1.061411 101A 1.074298 102A 1.094514 103A 1.126791 104A 1.144404 105A 1.171519 106A 1.251117 107A 1.261176 108A 1.311389 109A 1.326330 110A 1.342634 111A 1.389923 112A 1.406752 113A 1.411496 114A 1.433884 115A 1.461938 116A 1.502951 117A 1.505578 118A 1.544800 119A 1.568393 120A 1.571748 121A 1.578898 122A 1.583963 123A 1.616109 124A 1.621194 125A 1.623805 126A 1.629060 127A 1.635973 128A 1.662108 129A 1.668874 130A 1.697762 131A 1.704133 132A 1.749603 133A 1.750923 134A 1.762968 135A 1.815067 136A 1.820206 137A 1.836220 138A 1.841102 139A 1.898159 140A 1.904286 141A 1.920432 142A 1.960335 143A 1.963560 144A 1.968090 145A 1.988342 146A 2.010576 147A 2.045853 148A 2.051677 149A 2.074336 150A 2.086527 151A 2.121134 152A 2.156473 153A 2.177961 154A 2.201327 155A 2.215324 156A 2.282639 157A 2.366276 158A 2.394687 159A 2.418784 160A 2.444384 161A 2.464693 162A 2.474372 163A 2.512124 164A 2.521687 165A 2.539241 166A 2.590820 167A 2.619595 168A 2.637013 169A 2.700658 170A 2.708924 171A 2.727905 172A 2.778450 173A 2.844990 174A 2.855369 175A 2.900749 176A 2.915127 177A 2.937477 178A 3.001871 179A 3.390940 180A 3.410244 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.39095759648586 => Energetics <= Nuclear Repulsion Energy = 523.5434727523382890 One-Electron Energy = -1650.6304794052016405 Two-Electron Energy = 725.9052730538841161 DFT Exchange-Correlation Energy = -51.1973576975066891 Empirical Dispersion Energy = -0.0118663000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.3909575964858050 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.3577125 287.2989069 0.9411944 Dipole Y : -30.8100497 30.6424022 -0.1676475 Dipole Z : 29.3564483 -30.1366096 -0.7801613 Magnitude : 1.2339385 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:34:43 2023 Module time: user time = 62.40 seconds = 1.04 minutes system time = 0.84 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 1901.76 seconds = 31.70 minutes system time = 43.10 seconds = 0.72 minutes total time = 189 seconds = 3.15 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:34:43 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.033907990292 -2.326113675022 -1.395320085266 14.003074004430 C 3.529024469733 -4.158885740583 -0.213850101745 12.000000000000 H 1.301193366856 1.428838602139 -4.403271647048 1.007825032230 C 3.060563942583 4.337219327018 -2.672904343384 12.000000000000 C 2.997846800151 0.137649434060 -1.229616351483 12.000000000000 H 2.428988184992 5.780846014069 -4.151834735250 1.007825032230 C 5.272549003858 -3.562923539003 1.495742044757 12.000000000000 H 6.339454126849 -5.101793625194 2.561456333487 1.007825032230 N 5.738908714008 -1.061884453896 2.219631175421 14.003074004430 C 4.804656131589 0.755424450139 0.573172582889 12.000000000000 H 7.636083415793 -0.785396475916 2.622714345671 1.007825032230 N 1.749375100264 2.040559443256 -2.583495818355 14.003074004430 N 5.457695092181 3.270120771457 1.002349221451 14.003074004430 H 1.748364937169 -2.814585891031 -3.299644957021 1.007825032230 H 5.745291093710 6.863119911177 -0.960038379551 1.007825032230 C 4.810126571885 4.921487702937 -0.963648722269 12.000000000000 H 7.339950605612 3.459409216221 1.487331975380 1.007825032230 H 3.051771392996 -6.226640002961 -0.628844612315 1.007825032230 Nuclear repulsion = 523.543472752338289 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375859 Total Blocks = 2750 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.026123612605 0.010227016729 0.038119859199 2 0.002696011784 0.042375004489 0.001241644837 3 -0.002601079162 -0.003513219034 -0.012693218923 4 0.006040819325 -0.033484978489 0.023902171003 5 -0.050475942471 -0.015651010411 -0.049217288145 6 -0.008346147933 0.022399751312 -0.021313154991 7 -0.016403922175 0.034883652699 -0.015672207083 8 0.014386953051 -0.022614442266 0.013522503094 9 -0.030121027388 -0.003038016571 -0.029441915698 10 0.049392651514 0.016758992598 0.056155778066 11 0.008552576923 0.000416094995 0.002296606427 12 0.027917759385 0.010389037441 0.032507943666 13 -0.025717228758 -0.014137858044 -0.025573245432 14 -0.001152168772 -0.004142326093 -0.016124554005 15 0.012770930947 0.027555258764 -0.001627317315 16 -0.013920415411 -0.039075887154 0.007549193546 17 0.006840222095 0.001613333880 0.001514682677 18 -0.005981589411 -0.030960778476 -0.005154010088 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:34:46 2023 Module time: user time = 25.20 seconds = 0.42 minutes system time = 0.53 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 1927.25 seconds = 32.12 minutes system time = 43.64 seconds = 0.73 minutes total time = 192 seconds = 3.20 minutes Psi4 stopped on: Monday, 04 September 2023 02:34PM Psi4 wall time for execution: 0:00:08.39 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.5071001822469405, 0.880840069502312, 0.755587416359015, -6.923917071939878, 0.8454056784123083, 1.560826446390658, -7.643783778019517, -3.2369703841743473, 0.2141082145320503, -8.677484487416086, -1.0633091190575998, 1.3262006113218152, -5.247735690361268, -3.321560661802545, -0.6096548948575264, -7.5341214071147995, 2.5575559490172144, 2.820178872445204, -1.2489966214605133, 2.6784809342686784, -0.07315248694638261, -2.608965525965308, 2.5159238727283566, 1.33899238903646, -3.661953611880892, -1.2651942149190432, -0.6559241631164483, -3.2453309810961035, 4.325358616161512, 1.7540642661237844, -1.7986500517721764, -1.6894156143608356, -0.35846452323735767, -4.427633370843049, -5.193561373491346, -1.3616119237630742, -10.289326774914281, -0.5514423880705064, 0.4270351529876775, -8.898361778386706, -4.9588776437177, 0.12601942146291506, 2.033907990291756, -2.3261136750216487, -1.395320085265687, 3.5290244697330198, -4.158885740583042, -0.21385010174511213, 1.3011933668558942, 1.4288386021394754, -4.40327164704769, 3.0605639425834053, 4.337219327018108, -2.6729043433836606, 2.997846800151283, 0.13764943406048474, -1.229616351482944, 2.4289881849921535, 5.78084601406879, -4.151834735250499, 5.272549003858173, -3.5629235390033838, 1.4957420447565393, 6.339454126849152, -5.101793625193872, 2.561456333486538, 5.738908714007878, -1.061884453895581, 2.2196311754207962, 4.8046561315894465, 0.7554244501391723, 0.5731725828890083, 7.636083415793176, -0.7853964759159564, 2.6227143456712247, 1.7493751002642817, 2.04055944325608, -2.5834958183551966, 5.457695092180981, 3.2701207714571408, 1.0023492214507324, 1.7483649371689503, -2.8145858910307395, -3.2996449570207327, 5.745291093710404, 6.863119911176967, -0.9600383795505405, 4.810126571884919, 4.921487702936708, -0.963648722269218, 7.339950605611764, 3.4594092162213093, 1.4873319753798493, 3.0517713929955597, -6.2266400029611, -0.6288446123145454], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:34:46 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.507100182247 0.880840069502 0.755587416359 12.000000000000 C -6.923917071940 0.845405678412 1.560826446391 12.000000000000 C -7.643783778020 -3.236970384174 0.214108214532 12.000000000000 N -8.677484487416 -1.063309119058 1.326200611322 14.003074004430 C -5.247735690361 -3.321560661803 -0.609654894858 12.000000000000 H -7.534121407115 2.557555949017 2.820178872445 1.007825032230 H -1.248996621461 2.678480934269 -0.073152486946 1.007825032230 N -2.608965525965 2.515923872728 1.338992389036 14.003074004430 N -3.661953611881 -1.265194214919 -0.655924163116 14.003074004430 H -3.245330981096 4.325358616162 1.754064266124 1.007825032230 H -1.798650051772 -1.689415614361 -0.358464523237 1.007825032230 H -4.427633370843 -5.193561373491 -1.361611923763 1.007825032230 H -10.289326774914 -0.551442388071 0.427035152988 1.007825032230 H -8.898361778387 -4.958877643718 0.126019421463 1.007825032230 N 2.033907990292 -2.326113675022 -1.395320085266 14.003074004430 C 3.529024469733 -4.158885740583 -0.213850101745 12.000000000000 H 1.301193366856 1.428838602139 -4.403271647048 1.007825032230 C 3.060563942583 4.337219327018 -2.672904343384 12.000000000000 C 2.997846800151 0.137649434060 -1.229616351483 12.000000000000 H 2.428988184992 5.780846014069 -4.151834735250 1.007825032230 C 5.272549003858 -3.562923539003 1.495742044757 12.000000000000 H 6.339454126849 -5.101793625194 2.561456333487 1.007825032230 N 5.738908714008 -1.061884453896 2.219631175421 14.003074004430 C 4.804656131589 0.755424450139 0.573172582889 12.000000000000 H 7.636083415793 -0.785396475916 2.622714345671 1.007825032230 N 1.749375100264 2.040559443256 -2.583495818355 14.003074004430 N 5.457695092181 3.270120771457 1.002349221451 14.003074004430 H 1.748364937169 -2.814585891031 -3.299644957021 1.007825032230 H 5.745291093710 6.863119911177 -0.960038379551 1.007825032230 C 4.810126571885 4.921487702937 -0.963648722269 12.000000000000 H 7.339950605612 3.459409216221 1.487331975380 1.007825032230 H 3.051771392996 -6.226640002961 -0.628844612315 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02729 B = 0.00917 C = 0.00773 [cm^-1] Rotational constants: A = 818.27372 B = 274.84937 C = 231.77443 [MHz] Nuclear repulsion = 1199.194203660585117 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661740 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.468 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2527 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6144 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.120 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0202602480E-03. Reciprocal condition number of the overlap matrix is 1.7697910564E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -773.15978883277432 -7.73160e+02 0.00000e+00 @DF-RKS iter 1: -772.22557571386142 9.34213e-01 4.47528e-03 DIIS/ADIIS @DF-RKS iter 2: -770.83529187629381 1.39028e+00 6.33875e-03 DIIS/ADIIS @DF-RKS iter 3: -773.12967734310814 -2.29439e+00 1.51905e-03 DIIS/ADIIS @DF-RKS iter 4: -773.23548299464869 -1.05806e-01 6.80734e-04 DIIS/ADIIS @DF-RKS iter 5: -773.24941194622579 -1.39290e-02 4.41328e-04 DIIS/ADIIS @DF-RKS iter 6: -773.25915026679797 -9.73832e-03 1.13032e-04 DIIS/ADIIS @DF-RKS iter 7: -773.25969396793539 -5.43701e-04 4.12583e-05 DIIS @DF-RKS iter 8: -773.25976212082958 -6.81529e-05 1.83922e-05 DIIS @DF-RKS iter 9: -773.25977788908290 -1.57683e-05 5.96154e-06 DIIS @DF-RKS iter 10: -773.25977950145295 -1.61237e-06 1.59357e-06 DIIS @DF-RKS iter 11: -773.25977961066042 -1.09207e-07 5.84315e-07 DIIS @DF-RKS iter 12: -773.25977962641514 -1.57547e-08 1.73429e-07 DIIS @DF-RKS iter 13: -773.25977962789977 -1.48464e-09 4.10594e-08 DIIS @DF-RKS iter 14: -773.25977962796992 -7.01448e-11 2.22197e-08 DIIS @DF-RKS iter 15: -773.25977962799288 -2.29647e-11 6.89489e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 123.9999886841 ; deviation = -1.132e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.361660 2A -14.361063 3A -14.357607 4A -14.356740 5A -14.305476 6A -14.300331 7A -14.298045 8A -10.246842 9A -10.239404 10A -10.224185 11A -10.222295 12A -10.221936 13A -10.219822 14A -10.208354 15A -10.180935 16A -10.170493 17A -10.155153 18A -1.008148 19A -0.954611 20A -0.950984 21A -0.940695 22A -0.899557 23A -0.890411 24A -0.850987 25A -0.777257 26A -0.720239 27A -0.707363 28A -0.698989 29A -0.660448 30A -0.655148 31A -0.588543 32A -0.577624 33A -0.562731 34A -0.548590 35A -0.525717 36A -0.512808 37A -0.497742 38A -0.496387 39A -0.487418 40A -0.483484 41A -0.476111 42A -0.460033 43A -0.449864 44A -0.428943 45A -0.422010 46A -0.416021 47A -0.391982 48A -0.382255 49A -0.381360 50A -0.376016 51A -0.369839 52A -0.363958 53A -0.359023 54A -0.330264 55A -0.314117 56A -0.292096 57A -0.275654 58A -0.262107 59A -0.195752 60A -0.191650 61A -0.138670 62A -0.110409 Virtual: 63A -0.010786 64A 0.022149 65A 0.031823 66A 0.042681 67A 0.045573 68A 0.052928 69A 0.077118 70A 0.078136 71A 0.085471 72A 0.094878 73A 0.101633 74A 0.105742 75A 0.109248 76A 0.117026 77A 0.134052 78A 0.141674 79A 0.144958 80A 0.150984 81A 0.168048 82A 0.181888 83A 0.196308 84A 0.223273 85A 0.224307 86A 0.243056 87A 0.257023 88A 0.277434 89A 0.287301 90A 0.293042 91A 0.297306 92A 0.322031 93A 0.354761 94A 0.371877 95A 0.374350 96A 0.383331 97A 0.400320 98A 0.410301 99A 0.429423 100A 0.435822 101A 0.439947 102A 0.445502 103A 0.449715 104A 0.452498 105A 0.464931 106A 0.472815 107A 0.475114 108A 0.486852 109A 0.505386 110A 0.513447 111A 0.520211 112A 0.523715 113A 0.536798 114A 0.541828 115A 0.545844 116A 0.554593 117A 0.555152 118A 0.562075 119A 0.568832 120A 0.578385 121A 0.585757 122A 0.594010 123A 0.600075 124A 0.607136 125A 0.615676 126A 0.617872 127A 0.628669 128A 0.631472 129A 0.638681 130A 0.642166 131A 0.649554 132A 0.653846 133A 0.656351 134A 0.664317 135A 0.684524 136A 0.694973 137A 0.701881 138A 0.712911 139A 0.722556 140A 0.736122 141A 0.742573 142A 0.755829 143A 0.760729 144A 0.779486 145A 0.785908 146A 0.804472 147A 0.827556 148A 0.829046 149A 0.851929 150A 0.858409 151A 0.874853 152A 0.880104 153A 0.884184 154A 0.899198 155A 0.907147 156A 0.919621 157A 0.929998 158A 0.943073 159A 0.961728 160A 0.973463 161A 0.987680 162A 0.990051 163A 1.001005 164A 1.003699 165A 1.014721 166A 1.024888 167A 1.033190 168A 1.040109 169A 1.043741 170A 1.051749 171A 1.055918 172A 1.068541 173A 1.077476 174A 1.082822 175A 1.100728 176A 1.101416 177A 1.118688 178A 1.130449 179A 1.138859 180A 1.156704 181A 1.173377 182A 1.191880 183A 1.245701 184A 1.256943 185A 1.293010 186A 1.302052 187A 1.309492 188A 1.320194 189A 1.334954 190A 1.357487 191A 1.374193 192A 1.387657 193A 1.403755 194A 1.418013 195A 1.425156 196A 1.440854 197A 1.451839 198A 1.463522 199A 1.474338 200A 1.487967 201A 1.500390 202A 1.506327 203A 1.514698 204A 1.540897 205A 1.553579 206A 1.555746 207A 1.559035 208A 1.566371 209A 1.573831 210A 1.583065 211A 1.594771 212A 1.603350 213A 1.610674 214A 1.614145 215A 1.616059 216A 1.623594 217A 1.629720 218A 1.635518 219A 1.651120 220A 1.651702 221A 1.666079 222A 1.683958 223A 1.686481 224A 1.701662 225A 1.703300 226A 1.727440 227A 1.736684 228A 1.742335 229A 1.745399 230A 1.764987 231A 1.780238 232A 1.797212 233A 1.811265 234A 1.813752 235A 1.822426 236A 1.825858 237A 1.838765 238A 1.863214 239A 1.873016 240A 1.886758 241A 1.894216 242A 1.904648 243A 1.916781 244A 1.936343 245A 1.949416 246A 1.952649 247A 1.955315 248A 1.974450 249A 1.980790 250A 1.995037 251A 1.998142 252A 2.013518 253A 2.030162 254A 2.056013 255A 2.064088 256A 2.073206 257A 2.084539 258A 2.088361 259A 2.107263 260A 2.110283 261A 2.130922 262A 2.135753 263A 2.147763 264A 2.171246 265A 2.179971 266A 2.199309 267A 2.234747 268A 2.253673 269A 2.268702 270A 2.278799 271A 2.297395 272A 2.354266 273A 2.355266 274A 2.382391 275A 2.407251 276A 2.428183 277A 2.441929 278A 2.452404 279A 2.460080 280A 2.478711 281A 2.499669 282A 2.522091 283A 2.535542 284A 2.546412 285A 2.576191 286A 2.595933 287A 2.602231 288A 2.621563 289A 2.629096 290A 2.635670 291A 2.653164 292A 2.681222 293A 2.695545 294A 2.705993 295A 2.722198 296A 2.727224 297A 2.758069 298A 2.770826 299A 2.810017 300A 2.836848 301A 2.847641 302A 2.881444 303A 2.889418 304A 2.898450 305A 2.912918 306A 2.937328 307A 2.954271 308A 2.989032 309A 3.045282 310A 3.198247 311A 3.374079 312A 3.392838 313A 3.446718 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.25977962799288 => Energetics <= Nuclear Repulsion Energy = 1199.1942036605851172 One-Electron Energy = -3430.1955863295061135 Two-Electron Energy = 1545.4827650112622450 DFT Exchange-Correlation Energy = -87.7136923803340949 Empirical Dispersion Energy = -0.0274695900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2597796279928843 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 3.1346547 -0.7175598 2.4170949 Dipole Y : 0.2698696 0.1287326 0.3986022 Dipole Z : -0.0220435 -1.2124558 -1.2344994 Magnitude : 2.7432135 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:35:04 2023 Module time: user time = 186.74 seconds = 3.11 minutes system time = 4.72 seconds = 0.08 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 2115.02 seconds = 35.25 minutes system time = 48.40 seconds = 0.81 minutes total time = 210 seconds = 3.50 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:35:04 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.507100182247 0.880840069502 0.755587416359 12.000000000000 C -6.923917071940 0.845405678412 1.560826446391 12.000000000000 C -7.643783778020 -3.236970384174 0.214108214532 12.000000000000 N -8.677484487416 -1.063309119058 1.326200611322 14.003074004430 C -5.247735690361 -3.321560661803 -0.609654894858 12.000000000000 H -7.534121407115 2.557555949017 2.820178872445 1.007825032230 H -1.248996621461 2.678480934269 -0.073152486946 1.007825032230 N -2.608965525965 2.515923872728 1.338992389036 14.003074004430 N -3.661953611881 -1.265194214919 -0.655924163116 14.003074004430 H -3.245330981096 4.325358616162 1.754064266124 1.007825032230 H -1.798650051772 -1.689415614361 -0.358464523237 1.007825032230 H -4.427633370843 -5.193561373491 -1.361611923763 1.007825032230 H -10.289326774914 -0.551442388071 0.427035152988 1.007825032230 H -8.898361778387 -4.958877643718 0.126019421463 1.007825032230 N 2.033907990292 -2.326113675022 -1.395320085266 14.003074004430 C 3.529024469733 -4.158885740583 -0.213850101745 12.000000000000 H 1.301193366856 1.428838602139 -4.403271647048 1.007825032230 C 3.060563942583 4.337219327018 -2.672904343384 12.000000000000 C 2.997846800151 0.137649434060 -1.229616351483 12.000000000000 H 2.428988184992 5.780846014069 -4.151834735250 1.007825032230 C 5.272549003858 -3.562923539003 1.495742044757 12.000000000000 H 6.339454126849 -5.101793625194 2.561456333487 1.007825032230 N 5.738908714008 -1.061884453896 2.219631175421 14.003074004430 C 4.804656131589 0.755424450139 0.573172582889 12.000000000000 H 7.636083415793 -0.785396475916 2.622714345671 1.007825032230 N 1.749375100264 2.040559443256 -2.583495818355 14.003074004430 N 5.457695092181 3.270120771457 1.002349221451 14.003074004430 H 1.748364937169 -2.814585891031 -3.299644957021 1.007825032230 H 5.745291093710 6.863119911177 -0.960038379551 1.007825032230 C 4.810126571885 4.921487702937 -0.963648722269 12.000000000000 H 7.339950605612 3.459409216221 1.487331975380 1.007825032230 H 3.051771392996 -6.226640002961 -0.628844612315 1.007825032230 Nuclear repulsion = 1199.194203660585117 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661740 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.022619067928 0.041335938179 0.011791374777 2 -0.010970062149 -0.086940732880 -0.040178042395 3 0.009235129390 0.034625562080 0.004942427753 4 0.020500921417 0.025484108492 -0.001273887783 5 0.004771268877 0.052799799431 0.013626021968 6 -0.008599635073 0.029590189251 0.022167372798 7 0.010718874252 0.004478800331 -0.005270916506 8 -0.022213327129 -0.041507470621 -0.002155561680 9 -0.026643099757 -0.022130734093 0.007437860995 10 -0.003799598835 0.015754920377 -0.000249844779 11 0.000193621562 0.000682872055 -0.000670221674 12 0.011782867770 -0.029588227064 -0.011911225543 13 0.007015671946 -0.006161339659 0.004311751267 14 -0.013634922953 -0.017601665655 -0.001197496692 15 0.028192077737 0.009034408015 0.038066810685 16 0.000239961827 0.045529781108 -0.001120719045 17 -0.000856616430 -0.003558698913 -0.013323129723 18 0.002811089001 -0.037499174985 0.024749761128 19 -0.056924952350 -0.015290323925 -0.048913643507 20 -0.008260749287 0.022738261589 -0.021435073409 21 -0.015301855198 0.033926894918 -0.015530744058 22 0.014416974000 -0.022821697642 0.013886099716 23 -0.029964838944 -0.003868705970 -0.025197242767 24 0.048921428656 0.016263939106 0.052334862555 25 0.009506698162 0.000360245983 0.001434080864 26 0.030636207240 0.010875791384 0.031385538692 27 -0.025616591675 -0.011996421030 -0.021843539551 28 -0.000433151015 -0.004205250825 -0.016132451271 29 0.012761642319 0.027810731119 -0.001476705466 30 -0.013036193997 -0.037917422686 0.006324479310 31 0.007744746003 0.001218363674 0.000635483128 32 -0.005829922398 -0.031464673887 -0.005181024779 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:35:12 2023 Module time: user time = 77.22 seconds = 1.29 minutes system time = 2.01 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 2192.65 seconds = 36.54 minutes system time = 50.42 seconds = 0.84 minutes total time = 218 seconds = 3.63 minutes Psi4 stopped on: Monday, 04 September 2023 02:35PM Psi4 wall time for execution: 0:00:26.57 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.5071001822469405, 0.880840069502312, 0.755587416359015, -6.923917071939878, 0.8454056784123083, 1.560826446390658, -7.643783778019517, -3.2369703841743473, 0.2141082145320503, -8.677484487416086, -1.0633091190575998, 1.3262006113218152, -5.247735690361268, -3.321560661802545, -0.6096548948575264, -7.5341214071147995, 2.5575559490172144, 2.820178872445204, -1.2489966214605133, 2.6784809342686784, -0.07315248694638261, -2.608965525965308, 2.5159238727283566, 1.33899238903646, -3.661953611880892, -1.2651942149190432, -0.6559241631164483, -3.2453309810961035, 4.325358616161512, 1.7540642661237844, -1.7986500517721764, -1.6894156143608356, -0.35846452323735767, -4.427633370843049, -5.193561373491346, -1.3616119237630742, -10.289326774914281, -0.5514423880705064, 0.4270351529876775, -8.898361778386706, -4.9588776437177, 0.12601942146291506, 2.033907990291756, -2.3261136750216487, -1.395320085265687, 3.5290244697330198, -4.158885740583042, -0.21385010174511213, 1.3011933668558942, 1.4288386021394754, -4.40327164704769, 3.0605639425834053, 4.337219327018108, -2.6729043433836606, 2.997846800151283, 0.13764943406048474, -1.229616351482944, 2.4289881849921535, 5.78084601406879, -4.151834735250499, 5.272549003858173, -3.5629235390033838, 1.4957420447565393, 6.339454126849152, -5.101793625193872, 2.561456333486538, 5.738908714007878, -1.061884453895581, 2.2196311754207962, 4.8046561315894465, 0.7554244501391723, 0.5731725828890083, 7.636083415793176, -0.7853964759159564, 2.6227143456712247, 1.7493751002642817, 2.04055944325608, -2.5834958183551966, 5.457695092180981, 3.2701207714571408, 1.0023492214507324, 1.7483649371689503, -2.8145858910307395, -3.2996449570207327, 5.745291093710404, 6.863119911176967, -0.9600383795505405, 4.810126571884919, 4.921487702936708, -0.963648722269218, 7.339950605611764, 3.4594092162213093, 1.4873319753798493, 3.0517713929955597, -6.2266400029611, -0.6288446123145454], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:35:12 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.507100182247 0.880840069502 0.755587416359 12.000000000000 C -6.923917071940 0.845405678412 1.560826446391 12.000000000000 C -7.643783778020 -3.236970384174 0.214108214532 12.000000000000 N -8.677484487416 -1.063309119058 1.326200611322 14.003074004430 C -5.247735690361 -3.321560661803 -0.609654894858 12.000000000000 H -7.534121407115 2.557555949017 2.820178872445 1.007825032230 H -1.248996621461 2.678480934269 -0.073152486946 1.007825032230 N -2.608965525965 2.515923872728 1.338992389036 14.003074004430 N -3.661953611881 -1.265194214919 -0.655924163116 14.003074004430 H -3.245330981096 4.325358616162 1.754064266124 1.007825032230 H -1.798650051772 -1.689415614361 -0.358464523237 1.007825032230 H -4.427633370843 -5.193561373491 -1.361611923763 1.007825032230 H -10.289326774914 -0.551442388071 0.427035152988 1.007825032230 H -8.898361778387 -4.958877643718 0.126019421463 1.007825032230 Gh(N) 2.033907990292 -2.326113675022 -1.395320085266 14.003074004430 Gh(C) 3.529024469733 -4.158885740583 -0.213850101745 12.000000000000 Gh(H) 1.301193366856 1.428838602139 -4.403271647048 1.007825032230 Gh(C) 3.060563942583 4.337219327018 -2.672904343384 12.000000000000 Gh(C) 2.997846800151 0.137649434060 -1.229616351483 12.000000000000 Gh(H) 2.428988184992 5.780846014069 -4.151834735250 1.007825032230 Gh(C) 5.272549003858 -3.562923539003 1.495742044757 12.000000000000 Gh(H) 6.339454126849 -5.101793625194 2.561456333487 1.007825032230 Gh(N) 5.738908714008 -1.061884453896 2.219631175421 14.003074004430 Gh(C) 4.804656131589 0.755424450139 0.573172582889 12.000000000000 Gh(H) 7.636083415793 -0.785396475916 2.622714345671 1.007825032230 Gh(N) 1.749375100264 2.040559443256 -2.583495818355 14.003074004430 Gh(N) 5.457695092181 3.270120771457 1.002349221451 14.003074004430 Gh(H) 1.748364937169 -2.814585891031 -3.299644957021 1.007825032230 Gh(H) 5.745291093710 6.863119911177 -0.960038379551 1.007825032230 Gh(C) 4.810126571885 4.921487702937 -0.963648722269 12.000000000000 Gh(H) 7.339950605612 3.459409216221 1.487331975380 1.007825032230 Gh(H) 3.051771392996 -6.226640002961 -0.628844612315 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02729 B = 0.00917 C = 0.00773 [cm^-1] Rotational constants: A = 818.27372 B = 274.84937 C = 231.77443 [MHz] Nuclear repulsion = 297.972239613585145 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661740 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.468 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2527 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6144 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.120 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0202602480E-03. Reciprocal condition number of the overlap matrix is 1.7697910564E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.66418610483527 -3.20664e+02 0.00000e+00 @DF-RKS iter 1: -320.35623001108695 3.07956e-01 3.10139e-03 DIIS/ADIIS @DF-RKS iter 2: -319.03824866268241 1.31798e+00 5.06599e-03 DIIS/ADIIS @DF-RKS iter 3: -320.76246280177457 -1.72421e+00 1.24107e-03 DIIS/ADIIS @DF-RKS iter 4: -320.83614503614763 -7.36822e-02 4.98121e-04 DIIS/ADIIS @DF-RKS iter 5: -320.84461314777826 -8.46811e-03 2.74874e-04 DIIS/ADIIS @DF-RKS iter 6: -320.84814830427712 -3.53516e-03 1.00030e-04 DIIS/ADIIS @DF-RKS iter 7: -320.84861678512004 -4.68481e-04 2.35183e-05 DIIS @DF-RKS iter 8: -320.84863760117997 -2.08161e-05 1.05198e-05 DIIS @DF-RKS iter 9: -320.84864263489504 -5.03372e-06 1.82120e-06 DIIS @DF-RKS iter 10: -320.84864275565633 -1.20761e-07 7.82764e-07 DIIS @DF-RKS iter 11: -320.84864278363057 -2.79742e-08 1.44024e-07 DIIS @DF-RKS iter 12: -320.84864278458605 -9.55481e-10 3.88557e-08 DIIS @DF-RKS iter 13: -320.84864278466512 -7.90692e-11 1.38797e-08 DIIS @DF-RKS iter 14: -320.84864278467364 -8.52651e-12 4.56119e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 51.9999904799 ; deviation = -9.520e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.343891 2A -14.334206 3A -14.319889 4A -10.235526 5A -10.201673 6A -10.191461 7A -10.182637 8A -0.969553 9A -0.916904 10A -0.881460 11A -0.731817 12A -0.681345 13A -0.614599 14A -0.540042 15A -0.520817 16A -0.510637 17A -0.478408 18A -0.448194 19A -0.413979 20A -0.399429 21A -0.391441 22A -0.353247 23A -0.319276 24A -0.286967 25A -0.218170 26A -0.135598 Virtual: 27A 0.009381 28A 0.029406 29A 0.045050 30A 0.067552 31A 0.083543 32A 0.089463 33A 0.102496 34A 0.112347 35A 0.120344 36A 0.130228 37A 0.133917 38A 0.139384 39A 0.153972 40A 0.167198 41A 0.202512 42A 0.213066 43A 0.220592 44A 0.228694 45A 0.258259 46A 0.263075 47A 0.271559 48A 0.284046 49A 0.291218 50A 0.325188 51A 0.330803 52A 0.337781 53A 0.345800 54A 0.354132 55A 0.397395 56A 0.403013 57A 0.410470 58A 0.416361 59A 0.423027 60A 0.440512 61A 0.445025 62A 0.458285 63A 0.464653 64A 0.468690 65A 0.482929 66A 0.493361 67A 0.498874 68A 0.507896 69A 0.523676 70A 0.527268 71A 0.537062 72A 0.548311 73A 0.550213 74A 0.559137 75A 0.576848 76A 0.591890 77A 0.608180 78A 0.610662 79A 0.624078 80A 0.625116 81A 0.631080 82A 0.644260 83A 0.651118 84A 0.668493 85A 0.674366 86A 0.693460 87A 0.701874 88A 0.713913 89A 0.714556 90A 0.725637 91A 0.729401 92A 0.752106 93A 0.758487 94A 0.771373 95A 0.779348 96A 0.794543 97A 0.804488 98A 0.819215 99A 0.828164 100A 0.838306 101A 0.843359 102A 0.856717 103A 0.866244 104A 0.889856 105A 0.909948 106A 0.918242 107A 0.929494 108A 0.940300 109A 0.968767 110A 0.977929 111A 0.985913 112A 0.992800 113A 1.015286 114A 1.020442 115A 1.029323 116A 1.041667 117A 1.049097 118A 1.052718 119A 1.076366 120A 1.079724 121A 1.093952 122A 1.136508 123A 1.149562 124A 1.170834 125A 1.201428 126A 1.260362 127A 1.289996 128A 1.329086 129A 1.369288 130A 1.385459 131A 1.401380 132A 1.406146 133A 1.429500 134A 1.441386 135A 1.453061 136A 1.479366 137A 1.493987 138A 1.535165 139A 1.559209 140A 1.572775 141A 1.579453 142A 1.597082 143A 1.607647 144A 1.624385 145A 1.634128 146A 1.643059 147A 1.651283 148A 1.657258 149A 1.672422 150A 1.688531 151A 1.703349 152A 1.711206 153A 1.726803 154A 1.738057 155A 1.740735 156A 1.753257 157A 1.756710 158A 1.766145 159A 1.767840 160A 1.783119 161A 1.787364 162A 1.810295 163A 1.832403 164A 1.836527 165A 1.851607 166A 1.853444 167A 1.872725 168A 1.898198 169A 1.917168 170A 1.925860 171A 1.933175 172A 1.940056 173A 1.946473 174A 1.948785 175A 1.957426 176A 1.973949 177A 1.987121 178A 1.990232 179A 2.004075 180A 2.012638 181A 2.021800 182A 2.033256 183A 2.045693 184A 2.050491 185A 2.054209 186A 2.062273 187A 2.069972 188A 2.086068 189A 2.098646 190A 2.105140 191A 2.109525 192A 2.122380 193A 2.131291 194A 2.149409 195A 2.181495 196A 2.186541 197A 2.205398 198A 2.210986 199A 2.226020 200A 2.233761 201A 2.247405 202A 2.252667 203A 2.260515 204A 2.267545 205A 2.290486 206A 2.320865 207A 2.328915 208A 2.332244 209A 2.356245 210A 2.360428 211A 2.376226 212A 2.395459 213A 2.418332 214A 2.426428 215A 2.429008 216A 2.446136 217A 2.465500 218A 2.489056 219A 2.500691 220A 2.506053 221A 2.513907 222A 2.524961 223A 2.560185 224A 2.564281 225A 2.568057 226A 2.593259 227A 2.604381 228A 2.623709 229A 2.626316 230A 2.644895 231A 2.661397 232A 2.672804 233A 2.678399 234A 2.700153 235A 2.701197 236A 2.718585 237A 2.752068 238A 2.757452 239A 2.760990 240A 2.778854 241A 2.786937 242A 2.796244 243A 2.842225 244A 2.873308 245A 2.893616 246A 2.908212 247A 2.914226 248A 2.946610 249A 2.971283 250A 2.983782 251A 3.019814 252A 3.054699 253A 3.064598 254A 3.129163 255A 3.136042 256A 3.144673 257A 3.177081 258A 3.211392 259A 3.228742 260A 3.234570 261A 3.253114 262A 3.339282 263A 3.416271 264A 3.426887 265A 3.537900 266A 3.605796 267A 3.641131 268A 3.688080 269A 3.701446 270A 3.710591 271A 3.741122 272A 3.784810 273A 3.818365 274A 3.828222 275A 3.898549 276A 3.965734 277A 3.994822 278A 4.020221 279A 4.091706 280A 4.136391 281A 4.218043 282A 4.251563 283A 4.311229 284A 4.444706 285A 4.466726 286A 4.505833 287A 4.561986 288A 4.621078 289A 4.717124 290A 4.743060 291A 4.752915 292A 4.814778 293A 5.056586 294A 5.155663 295A 5.386966 296A 5.418416 297A 5.525756 298A 5.643316 299A 5.702152 300A 5.766185 301A 5.826366 302A 5.850416 303A 5.967784 304A 18.104074 305A 18.139269 306A 18.228259 307A 18.615734 308A 18.680143 309A 18.767710 310A 25.234695 311A 25.266130 312A 25.316906 313A 25.348462 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.84864278467364 => Energetics <= Nuclear Repulsion Energy = 297.9722396135851454 One-Electron Energy = -1024.1539892709306514 Two-Electron Energy = 441.8425197111284888 DFT Exchange-Correlation Energy = -36.5019343384565857 Empirical Dispersion Energy = -0.0074785000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8486427846736433 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.4951489 -288.0164667 0.4786822 Dipole Y : 31.0097748 -30.5136695 0.4961052 Dipole Z : -29.3355768 28.9241537 -0.4114230 Magnitude : 0.8028237 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:35:28 2023 Module time: user time = 159.28 seconds = 2.65 minutes system time = 2.95 seconds = 0.05 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 2353.05 seconds = 39.22 minutes system time = 53.40 seconds = 0.89 minutes total time = 234 seconds = 3.90 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:35:28 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.507100182247 0.880840069502 0.755587416359 12.000000000000 C -6.923917071940 0.845405678412 1.560826446391 12.000000000000 C -7.643783778020 -3.236970384174 0.214108214532 12.000000000000 N -8.677484487416 -1.063309119058 1.326200611322 14.003074004430 C -5.247735690361 -3.321560661803 -0.609654894858 12.000000000000 H -7.534121407115 2.557555949017 2.820178872445 1.007825032230 H -1.248996621461 2.678480934269 -0.073152486946 1.007825032230 N -2.608965525965 2.515923872728 1.338992389036 14.003074004430 N -3.661953611881 -1.265194214919 -0.655924163116 14.003074004430 H -3.245330981096 4.325358616162 1.754064266124 1.007825032230 H -1.798650051772 -1.689415614361 -0.358464523237 1.007825032230 H -4.427633370843 -5.193561373491 -1.361611923763 1.007825032230 H -10.289326774914 -0.551442388071 0.427035152988 1.007825032230 H -8.898361778387 -4.958877643718 0.126019421463 1.007825032230 Gh(N) 2.033907990292 -2.326113675022 -1.395320085266 14.003074004430 Gh(C) 3.529024469733 -4.158885740583 -0.213850101745 12.000000000000 Gh(H) 1.301193366856 1.428838602139 -4.403271647048 1.007825032230 Gh(C) 3.060563942583 4.337219327018 -2.672904343384 12.000000000000 Gh(C) 2.997846800151 0.137649434060 -1.229616351483 12.000000000000 Gh(H) 2.428988184992 5.780846014069 -4.151834735250 1.007825032230 Gh(C) 5.272549003858 -3.562923539003 1.495742044757 12.000000000000 Gh(H) 6.339454126849 -5.101793625194 2.561456333487 1.007825032230 Gh(N) 5.738908714008 -1.061884453896 2.219631175421 14.003074004430 Gh(C) 4.804656131589 0.755424450139 0.573172582889 12.000000000000 Gh(H) 7.636083415793 -0.785396475916 2.622714345671 1.007825032230 Gh(N) 1.749375100264 2.040559443256 -2.583495818355 14.003074004430 Gh(N) 5.457695092181 3.270120771457 1.002349221451 14.003074004430 Gh(H) 1.748364937169 -2.814585891031 -3.299644957021 1.007825032230 Gh(H) 5.745291093710 6.863119911177 -0.960038379551 1.007825032230 Gh(C) 4.810126571885 4.921487702937 -0.963648722269 12.000000000000 Gh(H) 7.339950605612 3.459409216221 1.487331975380 1.007825032230 Gh(H) 3.051771392996 -6.226640002961 -0.628844612315 1.007825032230 Nuclear repulsion = 297.972239613585145 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661740 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.026077389698 0.044001384508 0.012661927973 2 -0.011136265278 -0.085517423682 -0.040029388300 3 0.007970166117 0.033537476602 0.004777271011 4 0.018353544908 0.023859245396 -0.000474297574 5 0.006641295325 0.058292086685 0.014011654678 6 -0.008586120275 0.029517897910 0.023077609185 7 0.014347241201 0.001763559591 -0.007924515240 8 -0.027751225465 -0.041578734136 -0.002117158393 9 -0.031809085987 -0.024112781045 0.009576608340 10 -0.004803914004 0.015034214124 0.000504408650 11 0.004148366465 -0.000005939814 -0.004020610865 12 0.012379852755 -0.030341168389 -0.011774759267 13 0.006819140546 -0.006292053178 0.003141194445 14 -0.014071411855 -0.018022665995 -0.000991223147 15 0.000279098867 -0.000112983746 0.000091879732 16 0.000039318423 -0.000032847123 0.000005179921 17 0.000274069974 0.000051425351 -0.000147070529 18 0.000033821958 0.000023894171 0.000008075482 19 0.000207914755 -0.000130068218 -0.000225519538 20 0.000011405451 0.000000008722 -0.000012066011 21 0.000008054891 -0.000000732563 0.000015829647 22 -0.000000684276 -0.000002646545 0.000000511449 23 0.000014744078 -0.000010813294 0.000002857847 24 0.000074786341 -0.000029274107 -0.000037530903 25 0.000000216348 0.000000475738 -0.000000081862 26 0.000190629071 0.000124678261 -0.000038817959 27 0.000013963704 0.000029999872 0.000022807211 28 0.000200840547 -0.000048960673 -0.000065839780 29 -0.000003965487 0.000004416749 0.000004540138 30 0.000057286335 0.000004844495 -0.000030357526 31 0.000001054512 -0.000000510633 -0.000000843940 32 0.000006060626 -0.000004245601 -0.000002081740 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:35:36 2023 Module time: user time = 76.85 seconds = 1.28 minutes system time = 1.65 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 2430.40 seconds = 40.51 minutes system time = 55.06 seconds = 0.92 minutes total time = 242 seconds = 4.03 minutes Psi4 stopped on: Monday, 04 September 2023 02:35PM Psi4 wall time for execution: 0:00:23.80 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.5071001822469405, 0.880840069502312, 0.755587416359015, -6.923917071939878, 0.8454056784123083, 1.560826446390658, -7.643783778019517, -3.2369703841743473, 0.2141082145320503, -8.677484487416086, -1.0633091190575998, 1.3262006113218152, -5.247735690361268, -3.321560661802545, -0.6096548948575264, -7.5341214071147995, 2.5575559490172144, 2.820178872445204, -1.2489966214605133, 2.6784809342686784, -0.07315248694638261, -2.608965525965308, 2.5159238727283566, 1.33899238903646, -3.661953611880892, -1.2651942149190432, -0.6559241631164483, -3.2453309810961035, 4.325358616161512, 1.7540642661237844, -1.7986500517721764, -1.6894156143608356, -0.35846452323735767, -4.427633370843049, -5.193561373491346, -1.3616119237630742, -10.289326774914281, -0.5514423880705064, 0.4270351529876775, -8.898361778386706, -4.9588776437177, 0.12601942146291506, 2.033907990291756, -2.3261136750216487, -1.395320085265687, 3.5290244697330198, -4.158885740583042, -0.21385010174511213, 1.3011933668558942, 1.4288386021394754, -4.40327164704769, 3.0605639425834053, 4.337219327018108, -2.6729043433836606, 2.997846800151283, 0.13764943406048474, -1.229616351482944, 2.4289881849921535, 5.78084601406879, -4.151834735250499, 5.272549003858173, -3.5629235390033838, 1.4957420447565393, 6.339454126849152, -5.101793625193872, 2.561456333486538, 5.738908714007878, -1.061884453895581, 2.2196311754207962, 4.8046561315894465, 0.7554244501391723, 0.5731725828890083, 7.636083415793176, -0.7853964759159564, 2.6227143456712247, 1.7493751002642817, 2.04055944325608, -2.5834958183551966, 5.457695092180981, 3.2701207714571408, 1.0023492214507324, 1.7483649371689503, -2.8145858910307395, -3.2996449570207327, 5.745291093710404, 6.863119911176967, -0.9600383795505405, 4.810126571884919, 4.921487702936708, -0.963648722269218, 7.339950605611764, 3.4594092162213093, 1.4873319753798493, 3.0517713929955597, -6.2266400029611, -0.6288446123145454], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:35:36 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.507100182247 0.880840069502 0.755587416359 12.000000000000 Gh(C) -6.923917071940 0.845405678412 1.560826446391 12.000000000000 Gh(C) -7.643783778020 -3.236970384174 0.214108214532 12.000000000000 Gh(N) -8.677484487416 -1.063309119058 1.326200611322 14.003074004430 Gh(C) -5.247735690361 -3.321560661803 -0.609654894858 12.000000000000 Gh(H) -7.534121407115 2.557555949017 2.820178872445 1.007825032230 Gh(H) -1.248996621461 2.678480934269 -0.073152486946 1.007825032230 Gh(N) -2.608965525965 2.515923872728 1.338992389036 14.003074004430 Gh(N) -3.661953611881 -1.265194214919 -0.655924163116 14.003074004430 Gh(H) -3.245330981096 4.325358616162 1.754064266124 1.007825032230 Gh(H) -1.798650051772 -1.689415614361 -0.358464523237 1.007825032230 Gh(H) -4.427633370843 -5.193561373491 -1.361611923763 1.007825032230 Gh(H) -10.289326774914 -0.551442388071 0.427035152988 1.007825032230 Gh(H) -8.898361778387 -4.958877643718 0.126019421463 1.007825032230 N 2.033907990292 -2.326113675022 -1.395320085266 14.003074004430 C 3.529024469733 -4.158885740583 -0.213850101745 12.000000000000 H 1.301193366856 1.428838602139 -4.403271647048 1.007825032230 C 3.060563942583 4.337219327018 -2.672904343384 12.000000000000 C 2.997846800151 0.137649434060 -1.229616351483 12.000000000000 H 2.428988184992 5.780846014069 -4.151834735250 1.007825032230 C 5.272549003858 -3.562923539003 1.495742044757 12.000000000000 H 6.339454126849 -5.101793625194 2.561456333487 1.007825032230 N 5.738908714008 -1.061884453896 2.219631175421 14.003074004430 C 4.804656131589 0.755424450139 0.573172582889 12.000000000000 H 7.636083415793 -0.785396475916 2.622714345671 1.007825032230 N 1.749375100264 2.040559443256 -2.583495818355 14.003074004430 N 5.457695092181 3.270120771457 1.002349221451 14.003074004430 H 1.748364937169 -2.814585891031 -3.299644957021 1.007825032230 H 5.745291093710 6.863119911177 -0.960038379551 1.007825032230 C 4.810126571885 4.921487702937 -0.963648722269 12.000000000000 H 7.339950605612 3.459409216221 1.487331975380 1.007825032230 H 3.051771392996 -6.226640002961 -0.628844612315 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02729 B = 0.00917 C = 0.00773 [cm^-1] Rotational constants: A = 818.27372 B = 274.84937 C = 231.77443 [MHz] Nuclear repulsion = 523.543472752338289 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661740 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.468 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2527 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6144 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.120 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0202602480E-03. Reciprocal condition number of the overlap matrix is 1.7697910564E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.40909775638960 -4.52409e+02 0.00000e+00 @DF-RKS iter 1: -451.82083561534171 5.88262e-01 3.30592e-03 DIIS/ADIIS @DF-RKS iter 2: -451.43878502530163 3.82051e-01 4.37224e-03 DIIS/ADIIS @DF-RKS iter 3: -452.38815936659881 -9.49374e-01 4.16089e-04 DIIS/ADIIS @DF-RKS iter 4: -452.39424120913310 -6.08184e-03 2.15663e-04 DIIS/ADIIS @DF-RKS iter 5: -452.39630148223898 -2.06027e-03 7.04914e-05 DIIS @DF-RKS iter 6: -452.39641751568774 -1.16033e-04 5.10992e-05 DIIS @DF-RKS iter 7: -452.39655680291958 -1.39287e-04 4.32213e-06 DIIS @DF-RKS iter 8: -452.39655756163927 -7.58720e-07 2.31764e-06 DIIS @DF-RKS iter 9: -452.39655780336011 -2.41721e-07 5.93917e-07 DIIS @DF-RKS iter 10: -452.39655781896801 -1.56079e-08 2.93820e-07 DIIS @DF-RKS iter 11: -452.39655782354424 -4.57624e-09 8.48679e-08 DIIS @DF-RKS iter 12: -452.39655782397284 -4.28599e-10 1.81063e-08 DIIS @DF-RKS iter 13: -452.39655782398927 -1.64277e-11 8.23000e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000030097 ; deviation = 3.010e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.342790 2A -14.342424 3A -14.341657 4A -14.341502 5A -10.228717 6A -10.223779 7A -10.208511 8A -10.207579 9A -10.207147 10A -10.206688 11A -0.990987 12A -0.936853 13A -0.934245 14A -0.882394 15A -0.761658 16A -0.705107 17A -0.682504 18A -0.643811 19A -0.561760 20A -0.547297 21A -0.532776 22A -0.509118 23A -0.480431 24A -0.471469 25A -0.460014 26A -0.441630 27A -0.414885 28A -0.403485 29A -0.366521 30A -0.360544 31A -0.355126 32A -0.350145 33A -0.296101 34A -0.260206 35A -0.177905 36A -0.120545 Virtual: 37A 0.005014 38A 0.032234 39A 0.042619 40A 0.054684 41A 0.061351 42A 0.079335 43A 0.088669 44A 0.097600 45A 0.115616 46A 0.117315 47A 0.119501 48A 0.126974 49A 0.142580 50A 0.152278 51A 0.182816 52A 0.188067 53A 0.203220 54A 0.233356 55A 0.238429 56A 0.241687 57A 0.259215 58A 0.269002 59A 0.290677 60A 0.294308 61A 0.303254 62A 0.315990 63A 0.333415 64A 0.339837 65A 0.380633 66A 0.386360 67A 0.397948 68A 0.403968 69A 0.409542 70A 0.417271 71A 0.426768 72A 0.435911 73A 0.454479 74A 0.458665 75A 0.467837 76A 0.473720 77A 0.489221 78A 0.495518 79A 0.507828 80A 0.512062 81A 0.527176 82A 0.534381 83A 0.538076 84A 0.554949 85A 0.556071 86A 0.558378 87A 0.574383 88A 0.580852 89A 0.583737 90A 0.594931 91A 0.616182 92A 0.618048 93A 0.626330 94A 0.627750 95A 0.646334 96A 0.650845 97A 0.659314 98A 0.662519 99A 0.670306 100A 0.680693 101A 0.698339 102A 0.715658 103A 0.720598 104A 0.726739 105A 0.748703 106A 0.754112 107A 0.760964 108A 0.767704 109A 0.772896 110A 0.796905 111A 0.812301 112A 0.816112 113A 0.843925 114A 0.851384 115A 0.865987 116A 0.872688 117A 0.889681 118A 0.900373 119A 0.917944 120A 0.928254 121A 0.938530 122A 0.968054 123A 0.970914 124A 0.992566 125A 1.000389 126A 1.009908 127A 1.015745 128A 1.029271 129A 1.038190 130A 1.043241 131A 1.054191 132A 1.062605 133A 1.071898 134A 1.077367 135A 1.088067 136A 1.094585 137A 1.134812 138A 1.143842 139A 1.154664 140A 1.173085 141A 1.257693 142A 1.267212 143A 1.309057 144A 1.322348 145A 1.326730 146A 1.377831 147A 1.407131 148A 1.411290 149A 1.419939 150A 1.427042 151A 1.445311 152A 1.449376 153A 1.496033 154A 1.509129 155A 1.540750 156A 1.562168 157A 1.570927 158A 1.573722 159A 1.582291 160A 1.592017 161A 1.613120 162A 1.616513 163A 1.621080 164A 1.628072 165A 1.634149 166A 1.649468 167A 1.656896 168A 1.666104 169A 1.677603 170A 1.693379 171A 1.694051 172A 1.710044 173A 1.732153 174A 1.735409 175A 1.743552 176A 1.745952 177A 1.759833 178A 1.769180 179A 1.776700 180A 1.791737 181A 1.805340 182A 1.821099 183A 1.836064 184A 1.843855 185A 1.848371 186A 1.856437 187A 1.892168 188A 1.898089 189A 1.904051 190A 1.921974 191A 1.936038 192A 1.950464 193A 1.955411 194A 1.964719 195A 1.967707 196A 1.969908 197A 1.994239 198A 1.996786 199A 2.007954 200A 2.030231 201A 2.033485 202A 2.041884 203A 2.054739 204A 2.068877 205A 2.087593 206A 2.092996 207A 2.097298 208A 2.103757 209A 2.122334 210A 2.128435 211A 2.139917 212A 2.155359 213A 2.168781 214A 2.182771 215A 2.192384 216A 2.211312 217A 2.231550 218A 2.236470 219A 2.247087 220A 2.267888 221A 2.281860 222A 2.290958 223A 2.312333 224A 2.322438 225A 2.334424 226A 2.350402 227A 2.369031 228A 2.376710 229A 2.388406 230A 2.398210 231A 2.403451 232A 2.425970 233A 2.441550 234A 2.449790 235A 2.470596 236A 2.478272 237A 2.504659 238A 2.512357 239A 2.516894 240A 2.537046 241A 2.540762 242A 2.559406 243A 2.573671 244A 2.599306 245A 2.610648 246A 2.625394 247A 2.636329 248A 2.643779 249A 2.664300 250A 2.683998 251A 2.708568 252A 2.719572 253A 2.731159 254A 2.751149 255A 2.778693 256A 2.786774 257A 2.795033 258A 2.844248 259A 2.845050 260A 2.860974 261A 2.872137 262A 2.902491 263A 2.915619 264A 2.924994 265A 2.955706 266A 2.962318 267A 2.993096 268A 3.011309 269A 3.054789 270A 3.097537 271A 3.179568 272A 3.222377 273A 3.255686 274A 3.315998 275A 3.380440 276A 3.390449 277A 3.409413 278A 3.590039 279A 3.633230 280A 3.653457 281A 3.667118 282A 3.709027 283A 3.749436 284A 3.769351 285A 3.832888 286A 3.913647 287A 3.945019 288A 4.030789 289A 4.107611 290A 4.172732 291A 4.287019 292A 4.342557 293A 4.435625 294A 4.515126 295A 4.547269 296A 4.714280 297A 4.764245 298A 4.834824 299A 5.156374 300A 5.423988 301A 5.500292 302A 5.742802 303A 5.863573 304A 5.870723 305A 5.943540 306A 6.053512 307A 18.108394 308A 18.152308 309A 18.608232 310A 18.705255 311A 25.256045 312A 25.323464 313A 25.375237 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.39655782398927 => Energetics <= Nuclear Repulsion Energy = 523.5434727523382890 One-Electron Energy = -1650.4758242348311796 Two-Electron Energy = 725.7351451681918206 DFT Exchange-Correlation Energy = -51.1874852096882194 Empirical Dispersion Energy = -0.0118663000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.3965578239892125 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.1962975 287.2989069 1.1026094 Dipole Y : -30.7978151 30.6424022 -0.1554130 Dipole Z : 29.3589592 -30.1366096 -0.7776504 Magnitude : 1.3581756 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:35:52 2023 Module time: user time = 159.71 seconds = 2.66 minutes system time = 3.51 seconds = 0.06 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 2591.36 seconds = 43.19 minutes system time = 58.61 seconds = 0.98 minutes total time = 258 seconds = 4.30 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:35:52 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.507100182247 0.880840069502 0.755587416359 12.000000000000 Gh(C) -6.923917071940 0.845405678412 1.560826446391 12.000000000000 Gh(C) -7.643783778020 -3.236970384174 0.214108214532 12.000000000000 Gh(N) -8.677484487416 -1.063309119058 1.326200611322 14.003074004430 Gh(C) -5.247735690361 -3.321560661803 -0.609654894858 12.000000000000 Gh(H) -7.534121407115 2.557555949017 2.820178872445 1.007825032230 Gh(H) -1.248996621461 2.678480934269 -0.073152486946 1.007825032230 Gh(N) -2.608965525965 2.515923872728 1.338992389036 14.003074004430 Gh(N) -3.661953611881 -1.265194214919 -0.655924163116 14.003074004430 Gh(H) -3.245330981096 4.325358616162 1.754064266124 1.007825032230 Gh(H) -1.798650051772 -1.689415614361 -0.358464523237 1.007825032230 Gh(H) -4.427633370843 -5.193561373491 -1.361611923763 1.007825032230 Gh(H) -10.289326774914 -0.551442388071 0.427035152988 1.007825032230 Gh(H) -8.898361778387 -4.958877643718 0.126019421463 1.007825032230 N 2.033907990292 -2.326113675022 -1.395320085266 14.003074004430 C 3.529024469733 -4.158885740583 -0.213850101745 12.000000000000 H 1.301193366856 1.428838602139 -4.403271647048 1.007825032230 C 3.060563942583 4.337219327018 -2.672904343384 12.000000000000 C 2.997846800151 0.137649434060 -1.229616351483 12.000000000000 H 2.428988184992 5.780846014069 -4.151834735250 1.007825032230 C 5.272549003858 -3.562923539003 1.495742044757 12.000000000000 H 6.339454126849 -5.101793625194 2.561456333487 1.007825032230 N 5.738908714008 -1.061884453896 2.219631175421 14.003074004430 C 4.804656131589 0.755424450139 0.573172582889 12.000000000000 H 7.636083415793 -0.785396475916 2.622714345671 1.007825032230 N 1.749375100264 2.040559443256 -2.583495818355 14.003074004430 N 5.457695092181 3.270120771457 1.002349221451 14.003074004430 H 1.748364937169 -2.814585891031 -3.299644957021 1.007825032230 H 5.745291093710 6.863119911177 -0.960038379551 1.007825032230 C 4.810126571885 4.921487702937 -0.963648722269 12.000000000000 H 7.339950605612 3.459409216221 1.487331975380 1.007825032230 H 3.051771392996 -6.226640002961 -0.628844612315 1.007825032230 Nuclear repulsion = 523.543472752338289 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661740 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000093134403 0.000026030282 -0.000066823525 2 -0.000022319375 0.000001900662 0.000023763929 3 -0.000016587311 -0.000001725299 0.000006747797 4 0.000003893581 -0.000001505861 -0.000000394634 5 -0.000039406971 0.000000129519 -0.000008044969 6 0.000001191730 0.000001137626 -0.000000283217 7 -0.000139101661 0.000247888511 0.000562187505 8 -0.000173496928 -0.000087839213 0.000167297897 9 -0.000210599120 0.000041627616 -0.000146967619 10 -0.000049973506 0.000006811459 0.000021484792 11 -0.000361116663 0.000075555206 0.000984660057 12 -0.000061120507 -0.000026570851 0.000009541178 13 -0.000000287959 -0.000000319370 -0.000000007248 14 0.000000171847 -0.000000115857 0.000000071421 15 0.026520637824 0.009417825607 0.037798969755 16 0.002304156171 0.043008264392 0.000755020988 17 -0.002113748754 -0.003676945420 -0.013292950637 18 0.005373894150 -0.034030426087 0.023984059666 19 -0.051808440402 -0.015621388997 -0.048194741387 20 -0.008265670460 0.022457871316 -0.021404458362 21 -0.016202904622 0.034506535229 -0.015699343394 22 0.014350007994 -0.022658425133 0.013645339624 23 -0.029879767556 -0.003098145239 -0.028308489718 24 0.049190940048 0.016536156965 0.055315644166 25 0.008771304590 0.000430957170 0.002087348465 26 0.028486916611 0.010787429573 0.031076146478 27 -0.025159071566 -0.013310971157 -0.024646849222 28 -0.000561093563 -0.004244569984 -0.016731499324 29 0.012767030612 0.027630188571 -0.001605270945 30 -0.013756766039 -0.038844369300 0.007602988765 31 0.007065781368 0.001495892160 0.001261947063 32 -0.005923734694 -0.031114447549 -0.005174829912 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:36:00 2023 Module time: user time = 73.20 seconds = 1.22 minutes system time = 1.62 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 2665.47 seconds = 44.42 minutes system time = 60.26 seconds = 1.00 minutes total time = 266 seconds = 4.43 minutes Psi4 stopped on: Monday, 04 September 2023 02:36PM Psi4 wall time for execution: 0:00:23.73 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.238162387012 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.252741406342 -0.014579019330 -9.148472747943 -0.014579019330 -9.148472747943 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.50710018 0.88084007 0.75558742 6.000000 12.000000 -6.92391707 0.84540568 1.56082645 6.000000 12.000000 -7.64378378 -3.23697038 0.21410821 7.000000 14.003074 -8.67748449 -1.06330912 1.32620061 6.000000 12.000000 -5.24773569 -3.32156066 -0.60965489 1.000000 1.007825 -7.53412141 2.55755595 2.82017887 1.000000 1.007825 -1.24899662 2.67848093 -0.07315249 7.000000 14.003074 -2.60896553 2.51592387 1.33899239 7.000000 14.003074 -3.66195361 -1.26519421 -0.65592416 1.000000 1.007825 -3.24533098 4.32535862 1.75406427 1.000000 1.007825 -1.79865005 -1.68941561 -0.35846452 1.000000 1.007825 -4.42763337 -5.19356137 -1.36161192 1.000000 1.007825 -10.28932677 -0.55144239 0.42703515 1.000000 1.007825 -8.89836178 -4.95887764 0.12601942 7.000000 14.003074 2.03390799 -2.32611368 -1.39532009 6.000000 12.000000 3.52902447 -4.15888574 -0.21385010 1.000000 1.007825 1.30119337 1.42883860 -4.40327165 6.000000 12.000000 3.06056394 4.33721933 -2.67290434 6.000000 12.000000 2.99784680 0.13764943 -1.22961635 1.000000 1.007825 2.42898818 5.78084601 -4.15183474 6.000000 12.000000 5.27254900 -3.56292354 1.49574204 1.000000 1.007825 6.33945413 -5.10179363 2.56145633 7.000000 14.003074 5.73890871 -1.06188445 2.21963118 6.000000 12.000000 4.80465613 0.75542445 0.57317258 1.000000 1.007825 7.63608342 -0.78539648 2.62271435 7.000000 14.003074 1.74937510 2.04055944 -2.58349582 7.000000 14.003074 5.45769509 3.27012077 1.00234922 1.000000 1.007825 1.74836494 -2.81458589 -3.29964496 1.000000 1.007825 5.74529109 6.86311991 -0.96003838 6.000000 12.000000 4.81012657 4.92148770 -0.96364872 1.000000 1.007825 7.33995061 3.45940922 1.48733198 1.000000 1.007825 3.05177139 -6.22664000 -0.62884461 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.507100 -2.385055 Y(1) = 0.880840 0.466120 Z(1) = 0.755587 0.399840 X(2) = -6.923917 -3.663979 Y(2) = 0.845406 0.447369 Z(2) = 1.560826 0.825954 X(3) = -7.643784 -4.044916 Y(3) = -3.236970 -1.712931 Z(3) = 0.214108 0.113301 X(4) = -8.677484 -4.591927 Y(4) = -1.063309 -0.562679 Z(4) = 1.326201 0.701795 X(5) = -5.247736 -2.776982 Y(5) = -3.321561 -1.757694 Z(5) = -0.609655 -0.322615 X(6) = -7.534121 -3.986885 Y(6) = 2.557556 1.353400 Z(6) = 2.820179 1.492374 X(7) = -1.248997 -0.660941 Y(7) = 2.678481 1.417391 Z(7) = -0.073152 -0.038711 X(8) = -2.608966 -1.380605 Y(8) = 2.515924 1.331370 Z(8) = 1.338992 0.708564 X(9) = -3.661954 -1.937822 Y(9) = -1.265194 -0.669512 Z(9) = -0.655924 -0.347100 X(10) = -3.245331 -1.717355 Y(10) = 4.325359 2.288881 Z(10) = 1.754064 0.928211 X(11) = -1.798650 -0.951805 Y(11) = -1.689416 -0.894000 Z(11) = -0.358465 -0.189691 X(12) = -4.427633 -2.343003 Y(12) = -5.193561 -2.748314 Z(12) = -1.361612 -0.720534 X(13) = -10.289327 -5.444877 Y(13) = -0.551442 -0.291811 Z(13) = 0.427035 0.225977 X(14) = -8.898362 -4.708810 Y(14) = -4.958878 -2.624125 Z(14) = 0.126019 0.066687 X(15) = 2.033908 1.076298 Y(15) = -2.326114 -1.230926 Z(15) = -1.395320 -0.738372 X(16) = 3.529024 1.867479 Y(16) = -4.158886 -2.200788 Z(16) = -0.213850 -0.113165 X(17) = 1.301193 0.688562 Y(17) = 1.428839 0.756109 Z(17) = -4.403272 -2.330111 X(18) = 3.060564 1.619581 Y(18) = 4.337219 2.295158 Z(18) = -2.672904 -1.414440 X(19) = 2.997847 1.586392 Y(19) = 0.137649 0.072841 Z(19) = -1.229616 -0.650685 X(20) = 2.428988 1.285365 Y(20) = 5.780846 3.059092 Z(20) = -4.151835 -2.197056 X(21) = 5.272549 2.790113 Y(21) = -3.562924 -1.885418 Z(21) = 1.495742 0.791513 X(22) = 6.339454 3.354695 Y(22) = -5.101794 -2.699753 Z(22) = 2.561456 1.355464 X(23) = 5.738909 3.036900 Y(23) = -1.061884 -0.561925 Z(23) = 2.219631 1.174578 X(24) = 4.804656 2.542515 Y(24) = 0.755424 0.399753 Z(24) = 0.573173 0.303310 X(25) = 7.636083 4.040841 Y(25) = -0.785396 -0.415614 Z(25) = 2.622714 1.387881 X(26) = 1.749375 0.925729 Y(26) = 2.040559 1.079818 Z(26) = -2.583496 -1.367127 X(27) = 5.457695 2.888088 Y(27) = 3.270121 1.730473 Z(27) = 1.002349 0.530420 X(28) = 1.748365 0.925195 Y(28) = -2.814586 -1.489415 Z(28) = -3.299645 -1.746097 X(29) = 5.745291 3.040277 Y(29) = 6.863120 3.631807 Z(29) = -0.960038 -0.508030 X(30) = 4.810127 2.545409 Y(30) = 4.921488 2.604339 Z(30) = -0.963649 -0.509941 X(31) = 7.339951 3.884135 Y(31) = 3.459409 1.830641 Z(31) = 1.487332 0.787062 X(32) = 3.051771 1.614928 Y(32) = -6.226640 -3.294996 Z(32) = -0.628845 -0.332770 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.38505 -0.18640 0.01469 -2.37036 Y(1) 0.46612 -0.34166 -0.01521 0.45091 Z(1) 0.39984 -0.09675 -0.01043 0.38941 X(2) -3.66398 0.09036 -0.01600 -3.67998 Y(2) 0.44737 0.71746 0.05709 0.50446 Z(2) 0.82595 0.33167 0.03739 0.86334 X(3) -4.04492 -0.07650 -0.00491 -4.04983 Y(3) -1.71293 -0.28544 -0.02655 -1.73948 Z(3) 0.11330 -0.04062 -0.00316 0.11014 X(4) -4.59193 -0.17058 -0.00532 -4.59725 Y(4) -0.56268 -0.21077 -0.01237 -0.57505 Z(4) 0.70180 0.01134 0.00792 0.70971 X(5) -2.77698 -0.03843 0.00005 -2.77693 Y(5) -1.75769 -0.43404 -0.03427 -1.79197 Z(5) -0.32262 -0.11099 -0.01205 -0.33467 X(6) -3.98689 0.07094 0.00892 -3.97797 Y(6) 1.35340 -0.24372 -0.02725 1.32615 Z(6) 1.49237 -0.18262 -0.02333 1.46904 X(7) -0.66094 -0.09032 -0.01383 -0.67477 Y(7) 1.41739 -0.03488 -0.00051 1.41688 Z(7) -0.03871 0.04998 0.00108 -0.03763 X(8) -1.38061 0.17907 0.00212 -1.37849 Y(8) 1.33137 0.34236 0.01218 1.34355 Z(8) 0.70856 0.01994 0.00384 0.71241 X(9) -1.93782 0.21033 0.00489 -1.93293 Y(9) -0.66951 0.18251 0.01288 -0.65663 Z(9) -0.34710 -0.05964 -0.00973 -0.35683 X(10) -1.71736 0.03006 0.00205 -1.71530 Y(10) 2.28888 -0.12998 -0.01215 2.27673 Z(10) 0.92821 0.00140 -0.00005 0.92816 X(11) -0.95180 -0.00476 0.00067 -0.95114 Y(11) -0.89400 -0.00419 -0.00318 -0.89718 Z(11) -0.18969 0.00923 0.00435 -0.18534 X(12) -2.34300 -0.09768 -0.01202 -2.35502 Y(12) -2.74831 0.24334 0.02781 -2.72051 Z(12) -0.72053 0.09821 0.01312 -0.70742 X(13) -5.44488 -0.05759 -0.00418 -5.44906 Y(13) -0.29181 0.05072 0.00573 -0.28608 Z(13) 0.22598 -0.03610 -0.00705 0.21892 X(14) -4.70881 0.11222 0.01269 -4.69612 Y(14) -2.62413 0.14493 0.01540 -2.60873 Z(14) 0.06669 0.00979 -0.00012 0.06657 X(15) 1.07630 -0.22670 -0.01378 1.06252 Y(15) -1.23093 -0.08203 -0.00249 -1.23342 Z(15) -0.73837 -0.31551 -0.02157 -0.75994 X(16) 1.86748 -0.00488 -0.00144 1.86604 Y(16) -2.20079 -0.37016 -0.03097 -2.23176 Z(16) -0.11316 0.00527 -0.00086 -0.11402 X(17) 0.68856 0.01333 0.00339 0.69195 Y(17) 0.75611 0.02839 0.00181 0.75792 Z(17) -2.33011 0.10361 0.01066 -2.31946 X(18) 1.61958 -0.02838 -0.00239 1.61719 Y(18) 2.29516 0.30465 0.02423 2.31939 Z(18) -1.41444 -0.20317 -0.01797 -1.43241 X(19) 1.58639 0.45972 0.03094 1.61733 Y(19) 0.07284 0.12515 0.00624 0.07908 Z(19) -0.65068 0.40955 0.01741 -0.63328 X(20) 1.28537 0.06882 0.00840 1.29377 Y(20) 3.05909 -0.18686 -0.02021 3.03888 Z(20) -2.19706 0.17575 0.02029 -2.17677 X(21) 2.79011 0.12779 0.01148 2.80159 Y(21) -1.88542 -0.28263 -0.02162 -1.90703 Z(21) 0.79151 0.12786 0.01231 0.80383 X(22) 3.35469 -0.11909 -0.01424 3.34045 Y(22) -2.69975 0.18764 0.02088 -2.67888 Z(22) 1.35546 -0.11339 -0.01284 1.34263 X(23) 3.03690 0.24898 0.01191 3.04881 Y(23) -0.56193 0.03129 0.00282 -0.55910 Z(23) 1.17458 0.21695 0.01305 1.18763 X(24) 2.54251 -0.40410 -0.01679 2.52572 Y(24) 0.39975 -0.13607 -0.00882 0.39093 Z(24) 0.30331 -0.43840 -0.02824 0.27507 X(25) 4.04084 -0.07652 -0.00651 4.03433 Y(25) -0.41561 -0.00284 0.00014 -0.41547 Z(25) 1.38788 -0.01354 -0.00503 1.38285 X(26) 0.92573 -0.24614 -0.01305 0.91268 Y(26) 1.07982 -0.08529 -0.00799 1.07182 Z(26) -1.36713 -0.27069 -0.01497 -1.38210 X(27) 2.88809 0.21576 0.00909 2.89718 Y(27) 1.73047 0.10589 0.00543 1.73590 Z(27) 0.53042 0.18778 0.01124 0.54166 X(28) 0.92519 0.01009 0.00476 0.92995 Y(28) -1.48941 0.03340 0.00519 -1.48423 Z(28) -1.74610 0.12737 0.01326 -1.73284 X(29) 3.04028 -0.10520 -0.01279 3.02748 Y(29) 3.63181 -0.22847 -0.02545 3.60635 Z(29) -0.50803 0.01239 0.00121 -0.50682 X(30) 2.54541 0.10922 0.00988 2.55529 Y(30) 2.60434 0.31434 0.02558 2.62992 Z(30) -0.50994 -0.05191 -0.00262 -0.51257 X(31) 3.88413 -0.06194 -0.00466 3.87947 Y(31) 1.83064 -0.01101 -0.00328 1.82736 Z(31) 0.78706 -0.00732 -0.00296 0.78411 X(32) 1.61493 0.04856 0.00600 1.62093 Y(32) -3.29500 0.25793 0.02891 -3.26609 Z(32) -0.33277 0.04250 0.00583 -0.32694 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 3 -773.25274141 -3.54e-02 8.71e-02 2.39e-02 o 1.08e-01 2.92e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3703617246 0.4509088851 0.3894116733 C -3.6799820075 0.5044576330 0.8633447099 C -4.0498252355 -1.7394804928 0.1101419346 N -4.5972495656 -0.5750477599 0.7097149681 C -2.7769272405 -1.7919657516 -0.3346655391 H -3.9779672003 1.3261514082 1.4690400167 H -0.6747740421 1.4168847845 -0.0376270433 N -1.3784886113 1.3435512954 0.7124078380 N -1.9329327388 -0.6566282872 -0.3568339225 H -1.7153012618 2.2767309666 0.9281581805 H -0.9511357422 -0.8971772575 -0.1853393742 H -2.3550208930 -2.7205054603 -0.7074151401 H -5.4490567221 -0.2860771410 0.2189232350 H -4.6961249859 -2.6087269128 0.0665677226 N 1.0625169572 -1.2334191074 -0.7599440726 C 1.8660356793 -2.2317581964 -0.1140198015 H 0.6919514277 0.7579233163 -2.3194554025 C 1.6171874187 2.3193858541 -1.4324106189 C 1.6173296918 0.0790814063 -0.6332758361 H 1.2937651626 3.0388796084 -2.1767650593 C 2.8015905416 -1.9070347980 0.8038259426 H 3.3404503771 -2.6788762359 1.3426255563 N 3.0488074314 -0.5591035485 1.1876294060 C 2.5257199709 0.3909308804 0.2750666584 H 4.0343295376 -0.4154726873 1.3828507151 N 0.9126835522 1.0718243295 -1.3821000432 N 2.8971825319 1.7359037350 0.5416603333 H 0.9299513964 -1.4842289489 -1.7328375707 H 3.0274824373 3.6063538960 -0.5068205685 C 2.5552872840 2.6299237379 -0.5125658279 H 3.8794718457 1.8273581353 0.7841064665 H 1.6209308671 -3.2660856167 -0.3269432729 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.370361724613 0.450908885090 0.389411673263 C -3.679982007495 0.504457633015 0.863344709944 C -4.049825235472 -1.739480492806 0.110141934644 N -4.597249565558 -0.575047759932 0.709714968107 C -2.776927240492 -1.791965751589 -0.334665539078 H -3.977967200276 1.326151408190 1.469040016674 H -0.674774042111 1.416884784489 -0.037627043288 N -1.378488611321 1.343551295393 0.712407837963 N -1.932932738847 -0.656628287181 -0.356833922539 H -1.715301261757 2.276730966611 0.928158180470 H -0.951135742234 -0.897177257538 -0.185339374204 H -2.355020893036 -2.720505460343 -0.707415140121 H -5.449056722117 -0.286077141006 0.218923235007 H -4.696124985877 -2.608726912812 0.066567722587 N 1.062516957191 -1.233419107422 -0.759944072615 C 1.866035679316 -2.231758196394 -0.114019801530 H 0.691951427714 0.757923316301 -2.319455402543 C 1.617187418674 2.319385854143 -1.432410618936 C 1.617329691779 0.079081406322 -0.633275836118 H 1.293765162607 3.038879608373 -2.176765059306 C 2.801590541639 -1.907034798000 0.803825942603 H 3.340450377102 -2.678876235934 1.342625556331 N 3.048807431435 -0.559103548531 1.187629405978 C 2.525719970895 0.390930880353 0.275066658428 H 4.034329537644 -0.415472687291 1.382850715094 N 0.912683552203 1.071824329541 -1.382100043214 N 2.897182531909 1.735903734985 0.541660333261 H 0.929951396436 -1.484228948891 -1.732837570672 H 3.027482437267 3.606353895960 -0.506820568503 C 2.555287284031 2.629923737904 -0.512565827861 H 3.879471845742 1.827358135341 0.784106466473 H 1.620930867069 -3.266085616735 -0.326943272853 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.479334477786313, 0.852094300356161, 0.7358814125232744, -6.954158140778766, 0.9532867682948902, 1.6314850536572936, -7.653060551009905, -3.287141731980432, 0.2081380914044434, -8.687542609284268, -1.086682775328753, 1.3411669168609357, -5.24763195485236, -3.3863244967027275, -0.6324262124865496, -7.517268544576201, 2.5060629623694863, 2.7760832988510438, -1.2751381361576586, 2.6775241940133996, -0.0711048067248139, -2.604965942458958, 2.5389439837969663, 1.3462557033804208, -3.652713495352198, -1.2408476290010915, -0.6743183858720849, -3.2414496073735717, 4.302397988244377, 1.7539647621920702, -1.797386060956527, -1.6954193027370137, -0.3502406575092074, -4.4503445075700245, -5.141010242861319, -1.3368208718303936, -10.297224846885879, -0.5406074472562014, 0.41370495666257856, -8.874390074226593, -4.929779401326286, 0.125794764484233], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:36:00 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.479334477786 0.852094300356 0.735881412523 12.000000000000 C -6.954158140779 0.953286768295 1.631485053657 12.000000000000 C -7.653060551010 -3.287141731980 0.208138091404 12.000000000000 N -8.687542609284 -1.086682775329 1.341166916861 14.003074004430 C -5.247631954852 -3.386324496703 -0.632426212487 12.000000000000 H -7.517268544576 2.506062962369 2.776083298851 1.007825032230 H -1.275138136158 2.677524194013 -0.071104806725 1.007825032230 N -2.604965942459 2.538943983797 1.346255703380 14.003074004430 N -3.652713495352 -1.240847629001 -0.674318385872 14.003074004430 H -3.241449607374 4.302397988244 1.753964762192 1.007825032230 H -1.797386060957 -1.695419302737 -0.350240657509 1.007825032230 H -4.450344507570 -5.141010242861 -1.336820871830 1.007825032230 H -10.297224846886 -0.540607447256 0.413704956663 1.007825032230 H -8.874390074227 -4.929779401326 0.125794764484 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12269 B = 0.01667 C = 0.01478 [cm^-1] Rotational constants: A = 3678.21138 B = 499.82969 C = 443.09822 [MHz] Nuclear repulsion = 295.690326656143100 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295536 Total Blocks = 2217 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4786 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0176 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.913 [GiB]. Minimum eigenvalue in the overlap matrix is 1.5244659248E-03. Reciprocal condition number of the overlap matrix is 2.7292401227E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.53981127587360 -3.20540e+02 0.00000e+00 @DF-RKS iter 1: -320.39804841073197 1.41763e-01 7.09156e-03 DIIS/ADIIS @DF-RKS iter 2: -320.20060849755055 1.97440e-01 8.63421e-03 DIIS/ADIIS @DF-RKS iter 3: -320.84823570475629 -6.47627e-01 1.06142e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85274570318097 -4.51000e-03 7.80768e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85809261960327 -5.34692e-03 1.84466e-04 DIIS/ADIIS @DF-RKS iter 6: -320.85836454624803 -2.71927e-04 7.09327e-05 DIIS @DF-RKS iter 7: -320.85840469466200 -4.01484e-05 5.89235e-06 DIIS @DF-RKS iter 8: -320.85840484569837 -1.51036e-07 4.62494e-06 DIIS @DF-RKS iter 9: -320.85840501879966 -1.73101e-07 8.58393e-07 DIIS @DF-RKS iter 10: -320.85840502409235 -5.29269e-09 3.29722e-07 DIIS @DF-RKS iter 11: -320.85840502501202 -9.19670e-10 8.17704e-08 DIIS @DF-RKS iter 12: -320.85840502507176 -5.97424e-11 2.39751e-08 DIIS @DF-RKS iter 13: -320.85840502507602 -4.26326e-12 9.40808e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 51.9999963790 ; deviation = -3.621e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339258 2A -14.337751 3A -14.317944 4A -10.239477 5A -10.199211 6A -10.194122 7A -10.174501 8A -0.963631 9A -0.903782 10A -0.875370 11A -0.731775 12A -0.673623 13A -0.617037 14A -0.538530 15A -0.517651 16A -0.510038 17A -0.473232 18A -0.446025 19A -0.426608 20A -0.399220 21A -0.385159 22A -0.367324 23A -0.316293 24A -0.280686 25A -0.217798 26A -0.134707 Virtual: 27A 0.022923 28A 0.047359 29A 0.063409 30A 0.086397 31A 0.102018 32A 0.111011 33A 0.115714 34A 0.144289 35A 0.147484 36A 0.212934 37A 0.254856 38A 0.269807 39A 0.317760 40A 0.346939 41A 0.409911 42A 0.422971 43A 0.441276 44A 0.472653 45A 0.489018 46A 0.492342 47A 0.521074 48A 0.535122 49A 0.540584 50A 0.569672 51A 0.588446 52A 0.598862 53A 0.599906 54A 0.616911 55A 0.626842 56A 0.657140 57A 0.666383 58A 0.693452 59A 0.707280 60A 0.761182 61A 0.774015 62A 0.795348 63A 0.824279 64A 0.831336 65A 0.849131 66A 0.878323 67A 0.893062 68A 0.909533 69A 0.962365 70A 0.978785 71A 1.007724 72A 1.028212 73A 1.033222 74A 1.055852 75A 1.069851 76A 1.132658 77A 1.158371 78A 1.243190 79A 1.293193 80A 1.328800 81A 1.357800 82A 1.401186 83A 1.436413 84A 1.450183 85A 1.465391 86A 1.493920 87A 1.530298 88A 1.549914 89A 1.569115 90A 1.586228 91A 1.610670 92A 1.630850 93A 1.662189 94A 1.672666 95A 1.704880 96A 1.730434 97A 1.746317 98A 1.761114 99A 1.798993 100A 1.811846 101A 1.825355 102A 1.869799 103A 1.927687 104A 1.934077 105A 1.966141 106A 1.996416 107A 2.016358 108A 2.025467 109A 2.050610 110A 2.077762 111A 2.089238 112A 2.140970 113A 2.169721 114A 2.232741 115A 2.319509 116A 2.370338 117A 2.416790 118A 2.433206 119A 2.507721 120A 2.542193 121A 2.571445 122A 2.591479 123A 2.611111 124A 2.643190 125A 2.697181 126A 2.718229 127A 2.775856 128A 2.832434 129A 2.848427 130A 2.918268 131A 2.977749 132A 3.167056 133A 3.401482 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.85840502507602 => Energetics <= Nuclear Repulsion Energy = 295.6903266561430996 One-Electron Energy = -1019.6861681692103048 Two-Electron Energy = 439.6513263175357338 DFT Exchange-Correlation Energy = -36.5063631795445360 Empirical Dispersion Energy = -0.0075266500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8584050250760242 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.6040114 -288.0748669 0.5291446 Dipole Y : 30.9889481 -30.5494472 0.4395009 Dipole Z : -29.4989708 29.0615812 -0.4373896 Magnitude : 0.8151470 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:36:04 2023 Module time: user time = 40.21 seconds = 0.67 minutes system time = 0.49 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2710.32 seconds = 45.17 minutes system time = 60.91 seconds = 1.02 minutes total time = 270 seconds = 4.50 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:36:04 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.479334477786 0.852094300356 0.735881412523 12.000000000000 C -6.954158140779 0.953286768295 1.631485053657 12.000000000000 C -7.653060551010 -3.287141731980 0.208138091404 12.000000000000 N -8.687542609284 -1.086682775329 1.341166916861 14.003074004430 C -5.247631954852 -3.386324496703 -0.632426212487 12.000000000000 H -7.517268544576 2.506062962369 2.776083298851 1.007825032230 H -1.275138136158 2.677524194013 -0.071104806725 1.007825032230 N -2.604965942459 2.538943983797 1.346255703380 14.003074004430 N -3.652713495352 -1.240847629001 -0.674318385872 14.003074004430 H -3.241449607374 4.302397988244 1.753964762192 1.007825032230 H -1.797386060957 -1.695419302737 -0.350240657509 1.007825032230 H -4.450344507570 -5.141010242861 -1.336820871830 1.007825032230 H -10.297224846886 -0.540607447256 0.413704956663 1.007825032230 H -8.874390074227 -4.929779401326 0.125794764484 1.007825032230 Nuclear repulsion = 295.690326656143100 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295536 Total Blocks = 2217 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.060632516492 0.012308542068 -0.017585392872 2 -0.052294760062 0.009412954467 0.023839039473 3 -0.014525728979 -0.007311017522 0.000282591295 4 0.010530490748 0.005180107353 0.002170496479 5 0.017486115430 0.002648502481 -0.003815436039 6 0.007972647240 -0.015165709599 -0.010865881481 7 0.006676445950 -0.001583675704 -0.004654366966 8 -0.025752362682 -0.012344598251 0.005106377759 9 -0.016899347105 0.004279520198 0.009879484215 10 0.001829280694 -0.000895615033 -0.002424835603 11 0.004313518183 -0.002094950627 -0.002909153507 12 -0.002576687468 0.001506831248 0.001691094392 13 -0.000132334865 0.000026228757 -0.000754337326 14 0.002735552971 0.004035254033 0.000050938493 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:36:05 2023 Module time: user time = 13.53 seconds = 0.23 minutes system time = 0.27 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2724.25 seconds = 45.40 minutes system time = 61.20 seconds = 1.02 minutes total time = 271 seconds = 4.52 minutes Psi4 stopped on: Monday, 04 September 2023 02:36PM Psi4 wall time for execution: 0:00:05.06 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0078660527452517, -2.3308243109347204, -1.436086167907587, 3.52629637423918, -4.21741176943058, -0.21546619777147313, 1.3075986904996224, 1.4322674919066987, -4.383135471019175, 3.0560413148298893, 4.383004043590844, -2.7068637689863992, 3.0563101720329175, 0.14944219956509977, -1.1967178921332398, 2.4448618279864127, 5.742650188062713, -4.11348980155493, 5.294238839369901, -3.603773479937224, 1.5190108840582648, 6.312536348405164, -5.062342409913311, 2.5371945905054085, 5.761411054673609, -1.0565525824948803, 2.2442943158382977, 4.772919014591022, 0.7387522978504204, 0.5198006506733127, 7.623777925991584, -0.7851295915871569, 2.613209123920509, 1.7247219528737967, 2.025454437435158, -2.611790559658397, 5.474881520769282, 3.2803826392808917, 1.023589682887582, 1.7573534492512999, -2.8047862208796164, -3.2745884284745133, 5.721112656067774, 6.815021174841971, -0.9577520692195962, 4.82879313868308, 4.969835595478251, -0.9686090359265754, 7.331139299875976, 3.4532064089218446, 1.4817464748344582, 3.0631154070620172, -6.172007317926781, -0.617833244252634], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:36:05 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.007866052745 -2.330824310935 -1.436086167908 14.003074004430 C 3.526296374239 -4.217411769431 -0.215466197771 12.000000000000 H 1.307598690500 1.432267491907 -4.383135471019 1.007825032230 C 3.056041314830 4.383004043591 -2.706863768986 12.000000000000 C 3.056310172033 0.149442199565 -1.196717892133 12.000000000000 H 2.444861827986 5.742650188063 -4.113489801555 1.007825032230 C 5.294238839370 -3.603773479937 1.519010884058 12.000000000000 H 6.312536348405 -5.062342409913 2.537194590505 1.007825032230 N 5.761411054674 -1.056552582495 2.244294315838 14.003074004430 C 4.772919014591 0.738752297850 0.519800650673 12.000000000000 H 7.623777925992 -0.785129591587 2.613209123921 1.007825032230 N 1.724721952874 2.025454437435 -2.611790559658 14.003074004430 N 5.474881520769 3.280382639281 1.023589682888 14.003074004430 H 1.757353449251 -2.804786220880 -3.274588428475 1.007825032230 H 5.721112656068 6.815021174842 -0.957752069220 1.007825032230 C 4.828793138683 4.969835595478 -0.968609035927 12.000000000000 H 7.331139299876 3.453206408922 1.481746474834 1.007825032230 H 3.063115407062 -6.172007317927 -0.617833244253 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03474 B = 0.02125 C = 0.01536 [cm^-1] Rotational constants: A = 1041.41119 B = 637.07196 C = 460.35051 [MHz] Nuclear repulsion = 520.730045546550173 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375821 Total Blocks = 2773 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.168 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4268 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6173 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.420 [GiB]. Minimum eigenvalue in the overlap matrix is 9.1239783054E-04. Reciprocal condition number of the overlap matrix is 1.6195192286E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.25210059848092 -4.52252e+02 0.00000e+00 @DF-RKS iter 1: -451.88289333734144 3.69207e-01 5.50135e-03 DIIS/ADIIS @DF-RKS iter 2: -451.70618038012037 1.76713e-01 6.58589e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39790128610605 -6.91721e-01 6.54073e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40320367752327 -5.30239e-03 2.97826e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40454519691309 -1.34152e-03 7.32832e-05 DIIS @DF-RKS iter 6: -452.40460492810121 -5.97312e-05 3.65763e-05 DIIS @DF-RKS iter 7: -452.40462664193143 -2.17138e-05 9.65583e-06 DIIS @DF-RKS iter 8: -452.40462813921135 -1.49728e-06 3.23975e-06 DIIS @DF-RKS iter 9: -452.40462830513968 -1.65928e-07 6.25036e-07 DIIS @DF-RKS iter 10: -452.40462831137137 -6.23169e-09 2.30640e-07 DIIS @DF-RKS iter 11: -452.40462831207327 -7.01903e-10 1.42787e-07 DIIS @DF-RKS iter 12: -452.40462831241325 -3.39980e-10 3.14822e-08 DIIS @DF-RKS iter 13: -452.40462831242417 -1.09139e-11 2.08635e-08 DIIS @DF-RKS iter 14: -452.40462831243030 -6.13909e-12 4.66064e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999725776 ; deviation = -2.742e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339041 2A -14.338168 3A -14.336137 4A -14.335492 5A -10.223688 6A -10.221049 7A -10.205872 8A -10.204622 9A -10.204166 10A -10.203578 11A -0.979431 12A -0.925173 13A -0.920006 14A -0.870733 15A -0.758403 16A -0.703488 17A -0.694258 18A -0.633731 19A -0.560117 20A -0.548754 21A -0.522691 22A -0.511155 23A -0.480872 24A -0.475738 25A -0.446095 26A -0.438280 27A -0.423261 28A -0.407288 29A -0.363539 30A -0.361881 31A -0.350052 32A -0.340038 33A -0.288237 34A -0.260336 35A -0.177594 36A -0.130236 Virtual: 37A 0.009132 38A 0.042996 39A 0.053630 40A 0.055420 41A 0.065795 42A 0.096052 43A 0.107087 44A 0.121099 45A 0.125080 46A 0.129042 47A 0.162641 48A 0.179922 49A 0.220292 50A 0.232966 51A 0.239133 52A 0.293018 53A 0.298067 54A 0.333965 55A 0.370544 56A 0.400456 57A 0.421853 58A 0.438124 59A 0.463866 60A 0.465042 61A 0.465711 62A 0.479165 63A 0.490691 64A 0.494241 65A 0.508814 66A 0.539659 67A 0.551051 68A 0.560465 69A 0.565862 70A 0.577237 71A 0.581779 72A 0.586840 73A 0.603062 74A 0.631315 75A 0.640979 76A 0.646789 77A 0.659326 78A 0.675735 79A 0.679579 80A 0.694560 81A 0.730213 82A 0.738672 83A 0.761374 84A 0.766134 85A 0.771285 86A 0.825727 87A 0.840883 88A 0.848195 89A 0.889005 90A 0.889713 91A 0.934585 92A 0.941615 93A 0.973435 94A 0.989541 95A 1.005323 96A 1.011678 97A 1.030924 98A 1.032263 99A 1.047548 100A 1.056137 101A 1.065151 102A 1.081724 103A 1.128095 104A 1.147667 105A 1.173214 106A 1.258214 107A 1.274467 108A 1.323615 109A 1.332710 110A 1.346858 111A 1.406580 112A 1.413060 113A 1.418963 114A 1.428899 115A 1.455554 116A 1.494286 117A 1.506222 118A 1.540935 119A 1.561650 120A 1.574477 121A 1.580693 122A 1.582223 123A 1.617580 124A 1.629730 125A 1.631371 126A 1.631670 127A 1.641956 128A 1.657508 129A 1.686485 130A 1.699576 131A 1.714298 132A 1.736392 133A 1.770247 134A 1.780855 135A 1.826860 136A 1.841019 137A 1.847979 138A 1.849892 139A 1.918118 140A 1.934560 141A 1.945789 142A 1.960351 143A 1.977885 144A 1.980970 145A 1.995694 146A 2.050167 147A 2.063354 148A 2.078491 149A 2.094038 150A 2.125992 151A 2.129863 152A 2.183350 153A 2.214526 154A 2.230752 155A 2.268648 156A 2.356734 157A 2.374590 158A 2.377768 159A 2.419406 160A 2.430118 161A 2.443630 162A 2.459796 163A 2.530554 164A 2.545242 165A 2.552022 166A 2.602675 167A 2.623498 168A 2.628581 169A 2.691331 170A 2.711182 171A 2.724187 172A 2.755618 173A 2.868527 174A 2.912325 175A 2.916955 176A 2.919469 177A 2.962962 178A 3.012973 179A 3.376953 180A 3.393883 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40462831243030 => Energetics <= Nuclear Repulsion Energy = 520.7300455465501727 One-Electron Energy = -1645.0697376346472538 Two-Electron Energy = 723.1689056555258048 DFT Exchange-Correlation Energy = -51.2219449698590523 Empirical Dispersion Energy = -0.0118969100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4046283124303613 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.5611889 287.5512528 0.9900639 Dipole Y : -30.7550584 30.5671943 -0.1878641 Dipole Z : 29.6446521 -30.4676701 -0.8230180 Magnitude : 1.3011065 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:36:11 2023 Module time: user time = 62.46 seconds = 1.04 minutes system time = 0.79 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 2787.69 seconds = 46.46 minutes system time = 62.03 seconds = 1.03 minutes total time = 277 seconds = 4.62 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:36:11 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.007866052745 -2.330824310935 -1.436086167908 14.003074004430 C 3.526296374239 -4.217411769431 -0.215466197771 12.000000000000 H 1.307598690500 1.432267491907 -4.383135471019 1.007825032230 C 3.056041314830 4.383004043591 -2.706863768986 12.000000000000 C 3.056310172033 0.149442199565 -1.196717892133 12.000000000000 H 2.444861827986 5.742650188063 -4.113489801555 1.007825032230 C 5.294238839370 -3.603773479937 1.519010884058 12.000000000000 H 6.312536348405 -5.062342409913 2.537194590505 1.007825032230 N 5.761411054674 -1.056552582495 2.244294315838 14.003074004430 C 4.772919014591 0.738752297850 0.519800650673 12.000000000000 H 7.623777925992 -0.785129591587 2.613209123921 1.007825032230 N 1.724721952874 2.025454437435 -2.611790559658 14.003074004430 N 5.474881520769 3.280382639281 1.023589682888 14.003074004430 H 1.757353449251 -2.804786220880 -3.274588428475 1.007825032230 H 5.721112656068 6.815021174842 -0.957752069220 1.007825032230 C 4.828793138683 4.969835595478 -0.968609035927 12.000000000000 H 7.331139299876 3.453206408922 1.481746474834 1.007825032230 H 3.063115407062 -6.172007317927 -0.617833244253 1.007825032230 Nuclear repulsion = 520.730045546550173 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375821 Total Blocks = 2773 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005218405499 0.007183148849 -0.009199328113 2 -0.006414814334 -0.012541791441 -0.009290897057 3 0.001044099028 0.005121142748 0.006825047371 4 -0.006807047653 0.004119599949 -0.014466007726 5 0.020187812776 0.006458312880 0.016198732030 6 0.001436575137 -0.001287244353 0.002822190418 7 0.012753293057 0.000675427103 0.010515936256 8 -0.002455581090 0.001260592828 -0.002968580050 9 0.000874459759 0.009455281753 -0.004970730047 10 -0.013622754727 -0.004708171381 -0.011075128278 11 -0.006456186749 -0.002940976319 0.000208208497 12 -0.003619983396 -0.011831441884 -0.002152398722 13 0.001111932078 -0.009639101756 0.000126689793 14 0.001430529916 0.000229999423 0.009434627371 15 -0.002154820156 -0.002695976534 -0.001701761372 16 0.011883236019 0.005741337638 0.009406611324 17 -0.005386431342 0.002060094804 -0.001314127644 18 0.001413050093 0.003334180194 0.001602683286 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:36:14 2023 Module time: user time = 23.09 seconds = 0.38 minutes system time = 0.48 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2811.31 seconds = 46.86 minutes system time = 62.53 seconds = 1.04 minutes total time = 280 seconds = 4.67 minutes Psi4 stopped on: Monday, 04 September 2023 02:36PM Psi4 wall time for execution: 0:00:08.21 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.479334477786313, 0.852094300356161, 0.7358814125232744, -6.954158140778766, 0.9532867682948902, 1.6314850536572936, -7.653060551009905, -3.287141731980432, 0.2081380914044434, -8.687542609284268, -1.086682775328753, 1.3411669168609357, -5.24763195485236, -3.3863244967027275, -0.6324262124865496, -7.517268544576201, 2.5060629623694863, 2.7760832988510438, -1.2751381361576586, 2.6775241940133996, -0.0711048067248139, -2.604965942458958, 2.5389439837969663, 1.3462557033804208, -3.652713495352198, -1.2408476290010915, -0.6743183858720849, -3.2414496073735717, 4.302397988244377, 1.7539647621920702, -1.797386060956527, -1.6954193027370137, -0.3502406575092074, -4.4503445075700245, -5.141010242861319, -1.3368208718303936, -10.297224846885879, -0.5406074472562014, 0.41370495666257856, -8.874390074226593, -4.929779401326286, 0.125794764484233, 2.0078660527452517, -2.3308243109347204, -1.436086167907587, 3.52629637423918, -4.21741176943058, -0.21546619777147313, 1.3075986904996224, 1.4322674919066987, -4.383135471019175, 3.0560413148298893, 4.383004043590844, -2.7068637689863992, 3.0563101720329175, 0.14944219956509977, -1.1967178921332398, 2.4448618279864127, 5.742650188062713, -4.11348980155493, 5.294238839369901, -3.603773479937224, 1.5190108840582648, 6.312536348405164, -5.062342409913311, 2.5371945905054085, 5.761411054673609, -1.0565525824948803, 2.2442943158382977, 4.772919014591022, 0.7387522978504204, 0.5198006506733127, 7.623777925991584, -0.7851295915871569, 2.613209123920509, 1.7247219528737967, 2.025454437435158, -2.611790559658397, 5.474881520769282, 3.2803826392808917, 1.023589682887582, 1.7573534492512999, -2.8047862208796164, -3.2745884284745133, 5.721112656067774, 6.815021174841971, -0.9577520692195962, 4.82879313868308, 4.969835595478251, -0.9686090359265754, 7.331139299875976, 3.4532064089218446, 1.4817464748344582, 3.0631154070620172, -6.172007317926781, -0.617833244252634], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:36:14 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.479334477786 0.852094300356 0.735881412523 12.000000000000 C -6.954158140779 0.953286768295 1.631485053657 12.000000000000 C -7.653060551010 -3.287141731980 0.208138091404 12.000000000000 N -8.687542609284 -1.086682775329 1.341166916861 14.003074004430 C -5.247631954852 -3.386324496703 -0.632426212487 12.000000000000 H -7.517268544576 2.506062962369 2.776083298851 1.007825032230 H -1.275138136158 2.677524194013 -0.071104806725 1.007825032230 N -2.604965942459 2.538943983797 1.346255703380 14.003074004430 N -3.652713495352 -1.240847629001 -0.674318385872 14.003074004430 H -3.241449607374 4.302397988244 1.753964762192 1.007825032230 H -1.797386060957 -1.695419302737 -0.350240657509 1.007825032230 H -4.450344507570 -5.141010242861 -1.336820871830 1.007825032230 H -10.297224846886 -0.540607447256 0.413704956663 1.007825032230 H -8.874390074227 -4.929779401326 0.125794764484 1.007825032230 N 2.007866052745 -2.330824310935 -1.436086167908 14.003074004430 C 3.526296374239 -4.217411769431 -0.215466197771 12.000000000000 H 1.307598690500 1.432267491907 -4.383135471019 1.007825032230 C 3.056041314830 4.383004043591 -2.706863768986 12.000000000000 C 3.056310172033 0.149442199565 -1.196717892133 12.000000000000 H 2.444861827986 5.742650188063 -4.113489801555 1.007825032230 C 5.294238839370 -3.603773479937 1.519010884058 12.000000000000 H 6.312536348405 -5.062342409913 2.537194590505 1.007825032230 N 5.761411054674 -1.056552582495 2.244294315838 14.003074004430 C 4.772919014591 0.738752297850 0.519800650673 12.000000000000 H 7.623777925992 -0.785129591587 2.613209123921 1.007825032230 N 1.724721952874 2.025454437435 -2.611790559658 14.003074004430 N 5.474881520769 3.280382639281 1.023589682888 14.003074004430 H 1.757353449251 -2.804786220880 -3.274588428475 1.007825032230 H 5.721112656068 6.815021174842 -0.957752069220 1.007825032230 C 4.828793138683 4.969835595478 -0.968609035927 12.000000000000 H 7.331139299876 3.453206408922 1.481746474834 1.007825032230 H 3.063115407062 -6.172007317927 -0.617833244253 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02685 B = 0.00913 C = 0.00769 [cm^-1] Rotational constants: A = 804.81591 B = 273.84041 C = 230.55918 [MHz] Nuclear repulsion = 1193.615318943788225 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661689 Total Blocks = 4766 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.466 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2525 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6429 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.121 [GiB]. Minimum eigenvalue in the overlap matrix is 8.8210093250E-04. Reciprocal condition number of the overlap matrix is 1.5403565724E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.87690098674034 -7.72877e+02 0.00000e+00 @DF-RKS iter 1: -772.33369676143536 5.43204e-01 4.31168e-03 DIIS/ADIIS @DF-RKS iter 2: -771.47886752987324 8.54829e-01 5.69149e-03 DIIS/ADIIS @DF-RKS iter 3: -773.19536202585175 -1.71649e+00 1.26714e-03 DIIS/ADIIS @DF-RKS iter 4: -773.26314216532001 -6.77801e-02 6.45313e-04 DIIS/ADIIS @DF-RKS iter 5: -773.27873607581466 -1.55939e-02 3.33311e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28424528942355 -5.50921e-03 8.64414e-05 DIIS @DF-RKS iter 7: -773.28458088368325 -3.35594e-04 2.27306e-05 DIIS @DF-RKS iter 8: -773.28459968925904 -1.88056e-05 1.00461e-05 DIIS @DF-RKS iter 9: -773.28460380968181 -4.12042e-06 4.46902e-06 DIIS @DF-RKS iter 10: -773.28460479510090 -9.85419e-07 1.00927e-06 DIIS @DF-RKS iter 11: -773.28460484032371 -4.52228e-08 3.77144e-07 DIIS @DF-RKS iter 12: -773.28460484643517 -6.11146e-09 1.34344e-07 DIIS @DF-RKS iter 13: -773.28460484727407 -8.38895e-10 3.34249e-08 DIIS @DF-RKS iter 14: -773.28460484732557 -5.15001e-11 1.36563e-08 DIIS @DF-RKS iter 15: -773.28460484733444 -8.86757e-12 3.81721e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000407145 ; deviation = 4.071e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.359520 2A -14.359491 3A -14.356709 4A -14.355986 5A -14.303801 6A -14.301131 7A -14.296291 8A -10.244500 9A -10.239202 10A -10.223072 11A -10.221879 12A -10.220539 13A -10.218917 14A -10.212158 15A -10.178237 16A -10.173193 17A -10.146832 18A -0.999188 19A -0.945748 20A -0.939282 21A -0.933216 22A -0.890790 23A -0.877434 24A -0.845552 25A -0.776049 26A -0.720567 27A -0.713059 28A -0.707803 29A -0.652535 30A -0.647049 31A -0.591108 32A -0.578354 33A -0.565848 34A -0.540850 35A -0.530095 36A -0.511274 37A -0.500632 38A -0.494999 39A -0.488892 40A -0.485078 41A -0.464637 42A -0.455626 43A -0.448737 44A -0.439674 45A -0.424905 46A -0.417248 47A -0.403359 48A -0.384550 49A -0.379696 50A -0.377404 51A -0.367226 52A -0.357166 53A -0.352502 54A -0.344070 55A -0.309305 56A -0.289548 57A -0.277616 58A -0.255604 59A -0.197702 60A -0.191747 61A -0.151948 62A -0.109595 Virtual: 63A -0.008515 64A 0.029002 65A 0.037494 66A 0.040512 67A 0.045976 68A 0.050671 69A 0.083675 70A 0.085166 71A 0.090851 72A 0.099270 73A 0.103563 74A 0.107986 75A 0.114035 76A 0.123295 77A 0.128593 78A 0.149791 79A 0.150868 80A 0.155864 81A 0.166630 82A 0.183647 83A 0.197062 84A 0.203191 85A 0.215916 86A 0.222777 87A 0.246612 88A 0.274182 89A 0.280793 90A 0.285224 91A 0.292556 92A 0.318891 93A 0.342532 94A 0.356643 95A 0.370295 96A 0.383879 97A 0.403559 98A 0.421660 99A 0.429150 100A 0.437590 101A 0.442344 102A 0.447979 103A 0.450904 104A 0.459023 105A 0.467183 106A 0.475285 107A 0.481897 108A 0.495181 109A 0.506687 110A 0.509726 111A 0.520167 112A 0.523537 113A 0.536789 114A 0.543803 115A 0.548182 116A 0.556383 117A 0.558571 118A 0.563842 119A 0.571218 120A 0.583686 121A 0.587521 122A 0.594204 123A 0.602515 124A 0.610867 125A 0.614525 126A 0.625820 127A 0.632187 128A 0.641685 129A 0.647407 130A 0.651066 131A 0.655883 132A 0.660305 133A 0.666102 134A 0.668504 135A 0.688185 136A 0.701391 137A 0.713095 138A 0.718184 139A 0.731103 140A 0.740970 141A 0.748051 142A 0.756468 143A 0.766023 144A 0.782105 145A 0.786369 146A 0.806207 147A 0.825676 148A 0.829077 149A 0.852070 150A 0.865370 151A 0.876923 152A 0.881207 153A 0.884534 154A 0.901879 155A 0.906895 156A 0.920715 157A 0.931252 158A 0.943058 159A 0.961096 160A 0.967690 161A 0.982737 162A 0.987123 163A 0.994301 164A 0.997499 165A 1.007172 166A 1.018029 167A 1.029651 168A 1.030078 169A 1.039060 170A 1.039586 171A 1.048607 172A 1.061363 173A 1.070657 174A 1.075750 175A 1.093365 176A 1.097914 177A 1.114727 178A 1.130130 179A 1.139736 180A 1.157821 181A 1.169245 182A 1.187995 183A 1.257901 184A 1.264868 185A 1.297876 186A 1.309434 187A 1.317837 188A 1.332075 189A 1.337700 190A 1.372071 191A 1.386586 192A 1.391992 193A 1.408340 194A 1.418674 195A 1.421745 196A 1.437206 197A 1.449872 198A 1.469087 199A 1.473185 200A 1.482703 201A 1.491851 202A 1.499735 203A 1.520003 204A 1.540207 205A 1.548544 206A 1.555790 207A 1.558146 208A 1.563162 209A 1.573556 210A 1.576712 211A 1.598242 212A 1.606006 213A 1.611566 214A 1.615171 215A 1.618868 216A 1.626238 217A 1.635447 218A 1.639778 219A 1.654083 220A 1.666236 221A 1.687023 222A 1.692506 223A 1.700167 224A 1.705845 225A 1.721517 226A 1.723067 227A 1.736146 228A 1.750933 229A 1.768300 230A 1.770719 231A 1.792584 232A 1.805305 233A 1.820245 234A 1.823873 235A 1.830803 236A 1.834282 237A 1.852955 238A 1.857922 239A 1.882266 240A 1.908675 241A 1.914706 242A 1.919574 243A 1.933960 244A 1.943572 245A 1.953097 246A 1.962713 247A 1.972442 248A 1.982745 249A 1.993605 250A 2.004318 251A 2.032749 252A 2.035302 253A 2.061792 254A 2.066928 255A 2.076151 256A 2.083271 257A 2.103555 258A 2.107260 259A 2.109411 260A 2.121783 261A 2.136706 262A 2.148320 263A 2.169122 264A 2.199840 265A 2.215360 266A 2.240160 267A 2.251642 268A 2.275495 269A 2.297176 270A 2.344583 271A 2.349439 272A 2.358210 273A 2.368186 274A 2.398558 275A 2.409502 276A 2.418163 277A 2.426261 278A 2.442101 279A 2.450919 280A 2.463921 281A 2.526167 282A 2.533048 283A 2.549391 284A 2.558553 285A 2.579004 286A 2.598486 287A 2.603762 288A 2.608818 289A 2.615836 290A 2.640649 291A 2.649967 292A 2.672957 293A 2.690534 294A 2.703871 295A 2.715113 296A 2.733472 297A 2.747940 298A 2.756922 299A 2.835911 300A 2.858226 301A 2.881689 302A 2.891059 303A 2.906012 304A 2.916396 305A 2.927782 306A 2.958125 307A 2.974753 308A 3.001766 309A 3.023645 310A 3.214745 311A 3.360321 312A 3.377030 313A 3.432857 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28460484733444 => Energetics <= Nuclear Repulsion Energy = 1193.6153189437882247 One-Electron Energy = -3419.2011593459055803 Two-Electron Energy = 1540.0690229578819981 DFT Exchange-Correlation Energy = -87.7402458330992232 Empirical Dispersion Energy = -0.0275415700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2846048473346627 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.9959391 -0.5236141 2.4723250 Dipole Y : 0.3058941 0.0177472 0.3236413 Dipole Z : 0.1165359 -1.4060889 -1.2895530 Magnitude : 2.8071483 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:36:32 2023 Module time: user time = 193.70 seconds = 3.23 minutes system time = 4.78 seconds = 0.08 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 3006.05 seconds = 50.10 minutes system time = 67.34 seconds = 1.12 minutes total time = 298 seconds = 4.97 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:36:32 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.479334477786 0.852094300356 0.735881412523 12.000000000000 C -6.954158140779 0.953286768295 1.631485053657 12.000000000000 C -7.653060551010 -3.287141731980 0.208138091404 12.000000000000 N -8.687542609284 -1.086682775329 1.341166916861 14.003074004430 C -5.247631954852 -3.386324496703 -0.632426212487 12.000000000000 H -7.517268544576 2.506062962369 2.776083298851 1.007825032230 H -1.275138136158 2.677524194013 -0.071104806725 1.007825032230 N -2.604965942459 2.538943983797 1.346255703380 14.003074004430 N -3.652713495352 -1.240847629001 -0.674318385872 14.003074004430 H -3.241449607374 4.302397988244 1.753964762192 1.007825032230 H -1.797386060957 -1.695419302737 -0.350240657509 1.007825032230 H -4.450344507570 -5.141010242861 -1.336820871830 1.007825032230 H -10.297224846886 -0.540607447256 0.413704956663 1.007825032230 H -8.874390074227 -4.929779401326 0.125794764484 1.007825032230 N 2.007866052745 -2.330824310935 -1.436086167908 14.003074004430 C 3.526296374239 -4.217411769431 -0.215466197771 12.000000000000 H 1.307598690500 1.432267491907 -4.383135471019 1.007825032230 C 3.056041314830 4.383004043591 -2.706863768986 12.000000000000 C 3.056310172033 0.149442199565 -1.196717892133 12.000000000000 H 2.444861827986 5.742650188063 -4.113489801555 1.007825032230 C 5.294238839370 -3.603773479937 1.519010884058 12.000000000000 H 6.312536348405 -5.062342409913 2.537194590505 1.007825032230 N 5.761411054674 -1.056552582495 2.244294315838 14.003074004430 C 4.772919014591 0.738752297850 0.519800650673 12.000000000000 H 7.623777925992 -0.785129591587 2.613209123921 1.007825032230 N 1.724721952874 2.025454437435 -2.611790559658 14.003074004430 N 5.474881520769 3.280382639281 1.023589682888 14.003074004430 H 1.757353449251 -2.804786220880 -3.274588428475 1.007825032230 H 5.721112656068 6.815021174842 -0.957752069220 1.007825032230 C 4.828793138683 4.969835595478 -0.968609035927 12.000000000000 H 7.331139299876 3.453206408922 1.481746474834 1.007825032230 H 3.063115407062 -6.172007317927 -0.617833244253 1.007825032230 Nuclear repulsion = 1193.615318943788225 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661689 Total Blocks = 4766 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.057163986012 0.009967799510 -0.017907744187 2 -0.051735800704 0.007450067328 0.023571338513 3 -0.013295877702 -0.006136922043 0.000517448548 4 0.012332973555 0.006735326539 0.001541129029 5 0.015905562988 -0.002264747790 -0.004077643878 6 0.007890930968 -0.014818431707 -0.011702802390 7 0.002969291379 0.001172081297 -0.002164369038 8 -0.020753816753 -0.012355898793 0.005260669251 9 -0.012593600241 0.005809351751 0.007669992531 10 0.002741294814 -0.000091404745 -0.003320019186 11 0.000225989631 -0.001596622652 0.000286577149 12 -0.003080214124 0.002089608855 0.001473376113 13 0.000062944753 0.000213716196 0.000250535376 14 0.003149254722 0.004355622955 -0.000137898246 15 -0.003703056266 0.006071099215 -0.009426011499 16 -0.008949891107 -0.009359324423 -0.011664543421 17 0.002807989084 0.005177163429 0.006359349808 18 -0.009778966641 0.000187914563 -0.013748302242 19 0.014717172784 0.006485132337 0.016401960725 20 0.001561244457 -0.000957687409 0.002726180728 21 0.013846895550 -0.000625726552 0.010685089980 22 -0.002450052965 0.001125878058 -0.002650115583 23 0.001280949292 0.009163995105 -0.001062681557 24 -0.014008601421 -0.005177873897 -0.014556349055 25 -0.005819288119 -0.003052883330 -0.000614222338 26 -0.001588197822 -0.011059405598 -0.003101016053 27 0.001450025820 -0.007877784326 0.003692412684 28 0.002169093778 0.000135452611 0.009674672150 29 -0.002178537461 -0.002504644446 -0.001553053760 30 0.012778412734 0.007070740547 0.008187702297 31 -0.004754169429 0.001723937263 -0.002171097610 32 0.001620113877 0.002901380806 0.001585143432 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:36:40 2023 Module time: user time = 76.28 seconds = 1.27 minutes system time = 1.98 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 3082.69 seconds = 51.38 minutes system time = 69.33 seconds = 1.16 minutes total time = 306 seconds = 5.10 minutes Psi4 stopped on: Monday, 04 September 2023 02:36PM Psi4 wall time for execution: 0:00:26.95 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.479334477786313, 0.852094300356161, 0.7358814125232744, -6.954158140778766, 0.9532867682948902, 1.6314850536572936, -7.653060551009905, -3.287141731980432, 0.2081380914044434, -8.687542609284268, -1.086682775328753, 1.3411669168609357, -5.24763195485236, -3.3863244967027275, -0.6324262124865496, -7.517268544576201, 2.5060629623694863, 2.7760832988510438, -1.2751381361576586, 2.6775241940133996, -0.0711048067248139, -2.604965942458958, 2.5389439837969663, 1.3462557033804208, -3.652713495352198, -1.2408476290010915, -0.6743183858720849, -3.2414496073735717, 4.302397988244377, 1.7539647621920702, -1.797386060956527, -1.6954193027370137, -0.3502406575092074, -4.4503445075700245, -5.141010242861319, -1.3368208718303936, -10.297224846885879, -0.5406074472562014, 0.41370495666257856, -8.874390074226593, -4.929779401326286, 0.125794764484233, 2.0078660527452517, -2.3308243109347204, -1.436086167907587, 3.52629637423918, -4.21741176943058, -0.21546619777147313, 1.3075986904996224, 1.4322674919066987, -4.383135471019175, 3.0560413148298893, 4.383004043590844, -2.7068637689863992, 3.0563101720329175, 0.14944219956509977, -1.1967178921332398, 2.4448618279864127, 5.742650188062713, -4.11348980155493, 5.294238839369901, -3.603773479937224, 1.5190108840582648, 6.312536348405164, -5.062342409913311, 2.5371945905054085, 5.761411054673609, -1.0565525824948803, 2.2442943158382977, 4.772919014591022, 0.7387522978504204, 0.5198006506733127, 7.623777925991584, -0.7851295915871569, 2.613209123920509, 1.7247219528737967, 2.025454437435158, -2.611790559658397, 5.474881520769282, 3.2803826392808917, 1.023589682887582, 1.7573534492512999, -2.8047862208796164, -3.2745884284745133, 5.721112656067774, 6.815021174841971, -0.9577520692195962, 4.82879313868308, 4.969835595478251, -0.9686090359265754, 7.331139299875976, 3.4532064089218446, 1.4817464748344582, 3.0631154070620172, -6.172007317926781, -0.617833244252634], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:36:41 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.479334477786 0.852094300356 0.735881412523 12.000000000000 C -6.954158140779 0.953286768295 1.631485053657 12.000000000000 C -7.653060551010 -3.287141731980 0.208138091404 12.000000000000 N -8.687542609284 -1.086682775329 1.341166916861 14.003074004430 C -5.247631954852 -3.386324496703 -0.632426212487 12.000000000000 H -7.517268544576 2.506062962369 2.776083298851 1.007825032230 H -1.275138136158 2.677524194013 -0.071104806725 1.007825032230 N -2.604965942459 2.538943983797 1.346255703380 14.003074004430 N -3.652713495352 -1.240847629001 -0.674318385872 14.003074004430 H -3.241449607374 4.302397988244 1.753964762192 1.007825032230 H -1.797386060957 -1.695419302737 -0.350240657509 1.007825032230 H -4.450344507570 -5.141010242861 -1.336820871830 1.007825032230 H -10.297224846886 -0.540607447256 0.413704956663 1.007825032230 H -8.874390074227 -4.929779401326 0.125794764484 1.007825032230 Gh(N) 2.007866052745 -2.330824310935 -1.436086167908 14.003074004430 Gh(C) 3.526296374239 -4.217411769431 -0.215466197771 12.000000000000 Gh(H) 1.307598690500 1.432267491907 -4.383135471019 1.007825032230 Gh(C) 3.056041314830 4.383004043591 -2.706863768986 12.000000000000 Gh(C) 3.056310172033 0.149442199565 -1.196717892133 12.000000000000 Gh(H) 2.444861827986 5.742650188063 -4.113489801555 1.007825032230 Gh(C) 5.294238839370 -3.603773479937 1.519010884058 12.000000000000 Gh(H) 6.312536348405 -5.062342409913 2.537194590505 1.007825032230 Gh(N) 5.761411054674 -1.056552582495 2.244294315838 14.003074004430 Gh(C) 4.772919014591 0.738752297850 0.519800650673 12.000000000000 Gh(H) 7.623777925992 -0.785129591587 2.613209123921 1.007825032230 Gh(N) 1.724721952874 2.025454437435 -2.611790559658 14.003074004430 Gh(N) 5.474881520769 3.280382639281 1.023589682888 14.003074004430 Gh(H) 1.757353449251 -2.804786220880 -3.274588428475 1.007825032230 Gh(H) 5.721112656068 6.815021174842 -0.957752069220 1.007825032230 Gh(C) 4.828793138683 4.969835595478 -0.968609035927 12.000000000000 Gh(H) 7.331139299876 3.453206408922 1.481746474834 1.007825032230 Gh(H) 3.063115407062 -6.172007317927 -0.617833244253 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02685 B = 0.00913 C = 0.00769 [cm^-1] Rotational constants: A = 804.81591 B = 273.84041 C = 230.55918 [MHz] Nuclear repulsion = 295.690326656143100 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661689 Total Blocks = 4766 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.466 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2525 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6429 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.121 [GiB]. Minimum eigenvalue in the overlap matrix is 8.8210093250E-04. Reciprocal condition number of the overlap matrix is 1.5403565724E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.53984019775368 -3.20540e+02 0.00000e+00 @DF-RKS iter 1: -320.39917370315538 1.40666e-01 3.01314e-03 DIIS/ADIIS @DF-RKS iter 2: -319.21056814831343 1.18861e+00 4.76401e-03 DIIS/ADIIS @DF-RKS iter 3: -320.76219599524029 -1.55163e+00 1.31732e-03 DIIS/ADIIS @DF-RKS iter 4: -320.84838142450536 -8.61854e-02 4.70216e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85508103382926 -6.69961e-03 2.94064e-04 DIIS/ADIIS @DF-RKS iter 6: -320.85936448622169 -4.28345e-03 9.93711e-05 DIIS @DF-RKS iter 7: -320.85983462503111 -4.70139e-04 1.91133e-05 DIIS @DF-RKS iter 8: -320.85984611745835 -1.14924e-05 1.10915e-05 DIIS @DF-RKS iter 9: -320.85985149505143 -5.37759e-06 1.97043e-06 DIIS @DF-RKS iter 10: -320.85985163364273 -1.38591e-07 9.15345e-07 DIIS @DF-RKS iter 11: -320.85985167395381 -4.03111e-08 1.82571e-07 DIIS @DF-RKS iter 12: -320.85985167556692 -1.61310e-09 4.59420e-08 DIIS @DF-RKS iter 13: -320.85985167568310 -1.16188e-10 1.44747e-08 DIIS @DF-RKS iter 14: -320.85985167569333 -1.02318e-11 4.75262e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000412636 ; deviation = 4.126e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.340137 2A -14.339023 3A -14.318742 4A -10.240173 5A -10.199830 6A -10.194749 7A -10.175482 8A -0.964353 9A -0.904480 10A -0.876094 11A -0.732446 12A -0.674305 13A -0.617732 14A -0.539160 15A -0.518249 16A -0.510640 17A -0.473940 18A -0.446636 19A -0.427293 20A -0.399861 21A -0.385935 22A -0.368030 23A -0.316984 24A -0.281492 25A -0.218523 26A -0.135679 Virtual: 27A 0.011021 28A 0.021903 29A 0.047585 30A 0.073102 31A 0.085466 32A 0.092150 33A 0.103055 34A 0.108135 35A 0.122896 36A 0.131817 37A 0.140263 38A 0.143797 39A 0.154851 40A 0.167717 41A 0.200187 42A 0.212051 43A 0.218779 44A 0.228646 45A 0.252496 46A 0.260221 47A 0.271972 48A 0.283999 49A 0.289800 50A 0.317318 51A 0.330614 52A 0.336390 53A 0.341526 54A 0.348513 55A 0.397967 56A 0.403500 57A 0.409271 58A 0.414969 59A 0.423507 60A 0.439785 61A 0.445425 62A 0.461450 63A 0.464930 64A 0.472024 65A 0.485563 66A 0.496443 67A 0.499941 68A 0.508824 69A 0.524928 70A 0.531113 71A 0.534788 72A 0.547012 73A 0.548794 74A 0.563409 75A 0.575331 76A 0.594073 77A 0.599020 78A 0.606467 79A 0.613747 80A 0.624003 81A 0.632702 82A 0.642446 83A 0.650909 84A 0.678581 85A 0.685476 86A 0.695979 87A 0.705896 88A 0.711560 89A 0.714783 90A 0.732139 91A 0.733769 92A 0.752535 93A 0.756792 94A 0.771011 95A 0.777355 96A 0.792208 97A 0.800445 98A 0.815623 99A 0.825484 100A 0.841303 101A 0.845991 102A 0.862246 103A 0.864341 104A 0.887216 105A 0.911381 106A 0.918338 107A 0.924486 108A 0.931900 109A 0.967819 110A 0.974221 111A 0.981853 112A 0.987999 113A 1.009630 114A 1.015586 115A 1.022008 116A 1.033972 117A 1.043211 118A 1.049492 119A 1.070099 120A 1.071761 121A 1.084505 122A 1.132309 123A 1.147321 124A 1.163460 125A 1.199181 126A 1.264065 127A 1.300323 128A 1.345336 129A 1.361267 130A 1.389073 131A 1.399678 132A 1.412038 133A 1.433238 134A 1.439234 135A 1.450909 136A 1.469006 137A 1.499775 138A 1.529356 139A 1.550958 140A 1.577411 141A 1.582081 142A 1.591264 143A 1.616454 144A 1.634667 145A 1.637256 146A 1.648457 147A 1.653868 148A 1.672302 149A 1.682134 150A 1.703405 151A 1.707775 152A 1.715267 153A 1.728824 154A 1.738258 155A 1.747382 156A 1.754950 157A 1.757612 158A 1.770831 159A 1.771785 160A 1.789823 161A 1.806132 162A 1.814062 163A 1.823021 164A 1.827252 165A 1.845633 166A 1.860455 167A 1.881044 168A 1.904220 169A 1.919244 170A 1.931415 171A 1.934555 172A 1.948218 173A 1.957710 174A 1.964136 175A 1.971623 176A 1.985685 177A 1.991635 178A 2.002311 179A 2.016849 180A 2.022488 181A 2.032744 182A 2.042381 183A 2.049603 184A 2.057955 185A 2.066151 186A 2.075997 187A 2.079959 188A 2.088667 189A 2.092678 190A 2.098273 191A 2.116911 192A 2.121037 193A 2.138959 194A 2.159222 195A 2.187978 196A 2.195189 197A 2.205902 198A 2.213435 199A 2.228235 200A 2.243980 201A 2.249748 202A 2.258524 203A 2.268379 204A 2.311485 205A 2.320123 206A 2.339081 207A 2.346703 208A 2.359200 209A 2.370203 210A 2.377891 211A 2.391649 212A 2.405965 213A 2.417381 214A 2.429232 215A 2.437730 216A 2.448248 217A 2.455904 218A 2.494625 219A 2.498850 220A 2.512037 221A 2.522872 222A 2.536812 223A 2.564943 224A 2.569367 225A 2.575519 226A 2.590719 227A 2.601147 228A 2.620050 229A 2.638492 230A 2.656685 231A 2.671357 232A 2.691472 233A 2.699123 234A 2.703759 235A 2.714918 236A 2.731219 237A 2.752357 238A 2.762247 239A 2.769479 240A 2.788813 241A 2.818667 242A 2.833690 243A 2.859114 244A 2.881217 245A 2.910221 246A 2.916615 247A 2.929980 248A 2.958087 249A 2.966811 250A 2.989320 251A 3.011702 252A 3.054424 253A 3.082294 254A 3.127093 255A 3.130015 256A 3.178728 257A 3.200179 258A 3.203814 259A 3.214686 260A 3.230661 261A 3.262439 262A 3.369288 263A 3.403453 264A 3.423768 265A 3.514908 266A 3.574240 267A 3.664361 268A 3.680653 269A 3.687906 270A 3.717375 271A 3.743692 272A 3.757496 273A 3.793999 274A 3.800420 275A 3.886763 276A 3.925735 277A 3.967639 278A 4.047543 279A 4.060021 280A 4.159561 281A 4.238838 282A 4.248978 283A 4.332736 284A 4.445174 285A 4.448342 286A 4.516828 287A 4.622132 288A 4.632586 289A 4.719184 290A 4.777570 291A 4.781039 292A 4.793615 293A 5.141383 294A 5.220029 295A 5.453720 296A 5.479469 297A 5.503230 298A 5.721789 299A 5.783447 300A 5.799292 301A 5.837858 302A 5.923722 303A 6.008376 304A 18.104357 305A 18.134946 306A 18.201997 307A 18.608961 308A 18.678302 309A 18.757476 310A 25.225309 311A 25.262714 312A 25.309438 313A 25.349416 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.85985167569333 => Energetics <= Nuclear Repulsion Energy = 295.6903266561430996 One-Electron Energy = -1019.6521853803949398 Two-Electron Energy = 439.6136449161037945 DFT Exchange-Correlation Energy = -36.5041112175452298 Empirical Dispersion Energy = -0.0075266500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8598516756933350 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.5639299 -288.0748669 0.4890630 Dipole Y : 30.9865495 -30.5494472 0.4371024 Dipole Z : -29.4818890 29.0615812 -0.4203078 Magnitude : 0.7790378 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:36:56 2023 Module time: user time = 163.55 seconds = 2.73 minutes system time = 2.99 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 3247.35 seconds = 54.12 minutes system time = 72.35 seconds = 1.21 minutes total time = 322 seconds = 5.37 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:36:56 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.479334477786 0.852094300356 0.735881412523 12.000000000000 C -6.954158140779 0.953286768295 1.631485053657 12.000000000000 C -7.653060551010 -3.287141731980 0.208138091404 12.000000000000 N -8.687542609284 -1.086682775329 1.341166916861 14.003074004430 C -5.247631954852 -3.386324496703 -0.632426212487 12.000000000000 H -7.517268544576 2.506062962369 2.776083298851 1.007825032230 H -1.275138136158 2.677524194013 -0.071104806725 1.007825032230 N -2.604965942459 2.538943983797 1.346255703380 14.003074004430 N -3.652713495352 -1.240847629001 -0.674318385872 14.003074004430 H -3.241449607374 4.302397988244 1.753964762192 1.007825032230 H -1.797386060957 -1.695419302737 -0.350240657509 1.007825032230 H -4.450344507570 -5.141010242861 -1.336820871830 1.007825032230 H -10.297224846886 -0.540607447256 0.413704956663 1.007825032230 H -8.874390074227 -4.929779401326 0.125794764484 1.007825032230 Gh(N) 2.007866052745 -2.330824310935 -1.436086167908 14.003074004430 Gh(C) 3.526296374239 -4.217411769431 -0.215466197771 12.000000000000 Gh(H) 1.307598690500 1.432267491907 -4.383135471019 1.007825032230 Gh(C) 3.056041314830 4.383004043591 -2.706863768986 12.000000000000 Gh(C) 3.056310172033 0.149442199565 -1.196717892133 12.000000000000 Gh(H) 2.444861827986 5.742650188063 -4.113489801555 1.007825032230 Gh(C) 5.294238839370 -3.603773479937 1.519010884058 12.000000000000 Gh(H) 6.312536348405 -5.062342409913 2.537194590505 1.007825032230 Gh(N) 5.761411054674 -1.056552582495 2.244294315838 14.003074004430 Gh(C) 4.772919014591 0.738752297850 0.519800650673 12.000000000000 Gh(H) 7.623777925992 -0.785129591587 2.613209123921 1.007825032230 Gh(N) 1.724721952874 2.025454437435 -2.611790559658 14.003074004430 Gh(N) 5.474881520769 3.280382639281 1.023589682888 14.003074004430 Gh(H) 1.757353449251 -2.804786220880 -3.274588428475 1.007825032230 Gh(H) 5.721112656068 6.815021174842 -0.957752069220 1.007825032230 Gh(C) 4.828793138683 4.969835595478 -0.968609035927 12.000000000000 Gh(H) 7.331139299876 3.453206408922 1.481746474834 1.007825032230 Gh(H) 3.063115407062 -6.172007317927 -0.617833244253 1.007825032230 Nuclear repulsion = 295.690326656143100 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661689 Total Blocks = 4766 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.060760019587 0.012106718303 -0.017473117607 2 -0.052310164431 0.009575642594 0.023911019824 3 -0.014562471152 -0.007319925232 0.000285231964 4 0.010358141656 0.005072838387 0.002238087294 5 0.017617191984 0.002753256068 -0.003655251966 6 0.007981842891 -0.015166138396 -0.010868059051 7 0.006583349748 -0.001584031591 -0.004429405285 8 -0.026075390105 -0.012223605450 0.005197320569 9 -0.017792936861 0.004329480783 0.010235301483 10 0.001720441459 -0.000925845147 -0.002528387517 11 0.004294761998 -0.002009563538 -0.003433506044 12 -0.002589100300 0.001479351098 0.001696793546 13 -0.000107461963 0.000015046298 -0.000813133634 14 0.002720448414 0.004026474844 0.000041550003 15 0.000284141283 -0.000113703587 0.000082373568 16 0.000036264453 -0.000030336613 0.000006430569 17 0.000265339095 0.000051214090 -0.000142448807 18 0.000034940125 0.000023595204 0.000005411451 19 0.000215842390 -0.000130655445 -0.000213812200 20 0.000011199963 0.000000382820 -0.000012430910 21 0.000008747293 -0.000001158239 0.000014854729 22 -0.000000705011 -0.000002502533 0.000000465152 23 0.000015492986 -0.000009607321 0.000003892032 24 0.000066988577 -0.000026925397 -0.000038102896 25 0.000000180127 0.000000623665 -0.000000283039 26 0.000196497602 0.000121589458 -0.000042837856 27 0.000015334735 0.000029070190 0.000024132372 28 0.000188653731 -0.000047949524 -0.000062913745 29 -0.000003820188 0.000004514373 0.000004873363 30 0.000055113541 0.000004756993 -0.000029554958 31 0.000000891005 -0.000000696839 -0.000000534806 32 0.000005310120 -0.000004150373 -0.000002585527 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:37:05 2023 Module time: user time = 75.41 seconds = 1.26 minutes system time = 1.62 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 3323.06 seconds = 55.38 minutes system time = 73.98 seconds = 1.23 minutes total time = 331 seconds = 5.52 minutes Psi4 stopped on: Monday, 04 September 2023 02:37PM Psi4 wall time for execution: 0:00:24.08 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.479334477786313, 0.852094300356161, 0.7358814125232744, -6.954158140778766, 0.9532867682948902, 1.6314850536572936, -7.653060551009905, -3.287141731980432, 0.2081380914044434, -8.687542609284268, -1.086682775328753, 1.3411669168609357, -5.24763195485236, -3.3863244967027275, -0.6324262124865496, -7.517268544576201, 2.5060629623694863, 2.7760832988510438, -1.2751381361576586, 2.6775241940133996, -0.0711048067248139, -2.604965942458958, 2.5389439837969663, 1.3462557033804208, -3.652713495352198, -1.2408476290010915, -0.6743183858720849, -3.2414496073735717, 4.302397988244377, 1.7539647621920702, -1.797386060956527, -1.6954193027370137, -0.3502406575092074, -4.4503445075700245, -5.141010242861319, -1.3368208718303936, -10.297224846885879, -0.5406074472562014, 0.41370495666257856, -8.874390074226593, -4.929779401326286, 0.125794764484233, 2.0078660527452517, -2.3308243109347204, -1.436086167907587, 3.52629637423918, -4.21741176943058, -0.21546619777147313, 1.3075986904996224, 1.4322674919066987, -4.383135471019175, 3.0560413148298893, 4.383004043590844, -2.7068637689863992, 3.0563101720329175, 0.14944219956509977, -1.1967178921332398, 2.4448618279864127, 5.742650188062713, -4.11348980155493, 5.294238839369901, -3.603773479937224, 1.5190108840582648, 6.312536348405164, -5.062342409913311, 2.5371945905054085, 5.761411054673609, -1.0565525824948803, 2.2442943158382977, 4.772919014591022, 0.7387522978504204, 0.5198006506733127, 7.623777925991584, -0.7851295915871569, 2.613209123920509, 1.7247219528737967, 2.025454437435158, -2.611790559658397, 5.474881520769282, 3.2803826392808917, 1.023589682887582, 1.7573534492512999, -2.8047862208796164, -3.2745884284745133, 5.721112656067774, 6.815021174841971, -0.9577520692195962, 4.82879313868308, 4.969835595478251, -0.9686090359265754, 7.331139299875976, 3.4532064089218446, 1.4817464748344582, 3.0631154070620172, -6.172007317926781, -0.617833244252634], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:37:05 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.479334477786 0.852094300356 0.735881412523 12.000000000000 Gh(C) -6.954158140779 0.953286768295 1.631485053657 12.000000000000 Gh(C) -7.653060551010 -3.287141731980 0.208138091404 12.000000000000 Gh(N) -8.687542609284 -1.086682775329 1.341166916861 14.003074004430 Gh(C) -5.247631954852 -3.386324496703 -0.632426212487 12.000000000000 Gh(H) -7.517268544576 2.506062962369 2.776083298851 1.007825032230 Gh(H) -1.275138136158 2.677524194013 -0.071104806725 1.007825032230 Gh(N) -2.604965942459 2.538943983797 1.346255703380 14.003074004430 Gh(N) -3.652713495352 -1.240847629001 -0.674318385872 14.003074004430 Gh(H) -3.241449607374 4.302397988244 1.753964762192 1.007825032230 Gh(H) -1.797386060957 -1.695419302737 -0.350240657509 1.007825032230 Gh(H) -4.450344507570 -5.141010242861 -1.336820871830 1.007825032230 Gh(H) -10.297224846886 -0.540607447256 0.413704956663 1.007825032230 Gh(H) -8.874390074227 -4.929779401326 0.125794764484 1.007825032230 N 2.007866052745 -2.330824310935 -1.436086167908 14.003074004430 C 3.526296374239 -4.217411769431 -0.215466197771 12.000000000000 H 1.307598690500 1.432267491907 -4.383135471019 1.007825032230 C 3.056041314830 4.383004043591 -2.706863768986 12.000000000000 C 3.056310172033 0.149442199565 -1.196717892133 12.000000000000 H 2.444861827986 5.742650188063 -4.113489801555 1.007825032230 C 5.294238839370 -3.603773479937 1.519010884058 12.000000000000 H 6.312536348405 -5.062342409913 2.537194590505 1.007825032230 N 5.761411054674 -1.056552582495 2.244294315838 14.003074004430 C 4.772919014591 0.738752297850 0.519800650673 12.000000000000 H 7.623777925992 -0.785129591587 2.613209123921 1.007825032230 N 1.724721952874 2.025454437435 -2.611790559658 14.003074004430 N 5.474881520769 3.280382639281 1.023589682888 14.003074004430 H 1.757353449251 -2.804786220880 -3.274588428475 1.007825032230 H 5.721112656068 6.815021174842 -0.957752069220 1.007825032230 C 4.828793138683 4.969835595478 -0.968609035927 12.000000000000 H 7.331139299876 3.453206408922 1.481746474834 1.007825032230 H 3.063115407062 -6.172007317927 -0.617833244253 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02685 B = 0.00913 C = 0.00769 [cm^-1] Rotational constants: A = 804.81591 B = 273.84041 C = 230.55918 [MHz] Nuclear repulsion = 520.730045546550173 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661689 Total Blocks = 4766 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.466 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2525 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6429 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.121 [GiB]. Minimum eigenvalue in the overlap matrix is 8.8210093250E-04. Reciprocal condition number of the overlap matrix is 1.5403565724E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.25214470595108 -4.52252e+02 0.00000e+00 @DF-RKS iter 1: -451.88696498656049 3.65180e-01 3.16320e-03 DIIS/ADIIS @DF-RKS iter 2: -451.68586712247702 2.01098e-01 3.85249e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40285465799133 -7.16988e-01 3.93822e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40846504025046 -5.61038e-03 1.87352e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40999221878849 -1.52718e-03 5.82334e-05 DIIS @DF-RKS iter 6: -452.41007029744037 -7.80787e-05 4.17461e-05 DIIS @DF-RKS iter 7: -452.41016281573098 -9.25183e-05 3.59198e-06 DIIS @DF-RKS iter 8: -452.41016327382613 -4.58095e-07 1.93782e-06 DIIS @DF-RKS iter 9: -452.41016344639615 -1.72570e-07 4.06918e-07 DIIS @DF-RKS iter 10: -452.41016345243474 -6.03859e-09 2.20350e-07 DIIS @DF-RKS iter 11: -452.41016345484456 -2.40982e-09 4.78945e-08 DIIS @DF-RKS iter 12: -452.41016345496746 -1.22895e-10 1.71345e-08 DIIS @DF-RKS iter 13: -452.41016345497741 -9.94760e-12 9.22484e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000063176 ; deviation = 6.318e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.341772 2A -14.341098 3A -14.340760 4A -14.339644 5A -10.226708 6A -10.223033 7A -10.208084 8A -10.206532 9A -10.205966 10A -10.205234 11A -0.982060 12A -0.927943 13A -0.922636 14A -0.873548 15A -0.760507 16A -0.705557 17A -0.696623 18A -0.636133 19A -0.562530 20A -0.550868 21A -0.525019 22A -0.513682 23A -0.483084 24A -0.478382 25A -0.448584 26A -0.440470 27A -0.425284 28A -0.409286 29A -0.365803 30A -0.364229 31A -0.352314 32A -0.342684 33A -0.290840 34A -0.262273 35A -0.180058 36A -0.134005 Virtual: 37A 0.007075 38A 0.038711 39A 0.050185 40A 0.053347 41A 0.062702 42A 0.081848 43A 0.094597 44A 0.102493 45A 0.117288 46A 0.119116 47A 0.123851 48A 0.128858 49A 0.142377 50A 0.161299 51A 0.178184 52A 0.186524 53A 0.203181 54A 0.218141 55A 0.229633 56A 0.234440 57A 0.241668 58A 0.267793 59A 0.285424 60A 0.295068 61A 0.303389 62A 0.307673 63A 0.332223 64A 0.340538 65A 0.370810 66A 0.382914 67A 0.399170 68A 0.404586 69A 0.408964 70A 0.420479 71A 0.436288 72A 0.440488 73A 0.461248 74A 0.463390 75A 0.473332 76A 0.477655 77A 0.491289 78A 0.493727 79A 0.506330 80A 0.513716 81A 0.521210 82A 0.533330 83A 0.538190 84A 0.553892 85A 0.554805 86A 0.558468 87A 0.576516 88A 0.579691 89A 0.589348 90A 0.593353 91A 0.616900 92A 0.624901 93A 0.629811 94A 0.637813 95A 0.652276 96A 0.655014 97A 0.670066 98A 0.676256 99A 0.684759 100A 0.687339 101A 0.699132 102A 0.713910 103A 0.721813 104A 0.725596 105A 0.751936 106A 0.756547 107A 0.762401 108A 0.765938 109A 0.772482 110A 0.797507 111A 0.805598 112A 0.816418 113A 0.838892 114A 0.848374 115A 0.861719 116A 0.869126 117A 0.888891 118A 0.898958 119A 0.919088 120A 0.929337 121A 0.941173 122A 0.966910 123A 0.970427 124A 0.987222 125A 0.996938 126A 1.003738 127A 1.011565 128A 1.016359 129A 1.036816 130A 1.039161 131A 1.049626 132A 1.052123 133A 1.064156 134A 1.073143 135A 1.083266 136A 1.089972 137A 1.137796 138A 1.145437 139A 1.152341 140A 1.175519 141A 1.268574 142A 1.276736 143A 1.318120 144A 1.329309 145A 1.332722 146A 1.396677 147A 1.413281 148A 1.413587 149A 1.424722 150A 1.426873 151A 1.441789 152A 1.451567 153A 1.496397 154A 1.500718 155A 1.537057 156A 1.559786 157A 1.567164 158A 1.576999 159A 1.583769 160A 1.601037 161A 1.614876 162A 1.619289 163A 1.628154 164A 1.632143 165A 1.644067 166A 1.651486 167A 1.664868 168A 1.673802 169A 1.682764 170A 1.697720 171A 1.708925 172A 1.714973 173A 1.732947 174A 1.736092 175A 1.743068 176A 1.757024 177A 1.763358 178A 1.775575 179A 1.782275 180A 1.794695 181A 1.813581 182A 1.830758 183A 1.839449 184A 1.845647 185A 1.858210 186A 1.865286 187A 1.892471 188A 1.919352 189A 1.932333 190A 1.942921 191A 1.944920 192A 1.951682 193A 1.960316 194A 1.968016 195A 1.972997 196A 1.983960 197A 1.995918 198A 1.999407 199A 2.017175 200A 2.041876 201A 2.056689 202A 2.059408 203A 2.076908 204A 2.082048 205A 2.094524 206A 2.102770 207A 2.110487 208A 2.121480 209A 2.137224 210A 2.140228 211A 2.156098 212A 2.174868 213A 2.184798 214A 2.194135 215A 2.216870 216A 2.227721 217A 2.243777 218A 2.251905 219A 2.259730 220A 2.277242 221A 2.301081 222A 2.307066 223A 2.331387 224A 2.350063 225A 2.362757 226A 2.364182 227A 2.376838 228A 2.391020 229A 2.396219 230A 2.408130 231A 2.417308 232A 2.430007 233A 2.436794 234A 2.448456 235A 2.457891 236A 2.467680 237A 2.506834 238A 2.514567 239A 2.539353 240A 2.546639 241A 2.548492 242A 2.574090 243A 2.587273 244A 2.608460 245A 2.615333 246A 2.627141 247A 2.643088 248A 2.647388 249A 2.676097 250A 2.683039 251A 2.702816 252A 2.722389 253A 2.732486 254A 2.756863 255A 2.761246 256A 2.789059 257A 2.801533 258A 2.850308 259A 2.869155 260A 2.877990 261A 2.904177 262A 2.915884 263A 2.926262 264A 2.940934 265A 2.970566 266A 2.980684 267A 3.009106 268A 3.022836 269A 3.054437 270A 3.072966 271A 3.148057 272A 3.208282 273A 3.230681 274A 3.319466 275A 3.375429 276A 3.390234 277A 3.394784 278A 3.601903 279A 3.633224 280A 3.647512 281A 3.667633 282A 3.696637 283A 3.740177 284A 3.752535 285A 3.811642 286A 3.888985 287A 3.907703 288A 4.066387 289A 4.114014 290A 4.179976 291A 4.316393 292A 4.347176 293A 4.444792 294A 4.494805 295A 4.680979 296A 4.768926 297A 4.837392 298A 4.876926 299A 5.132232 300A 5.499463 301A 5.527736 302A 5.723755 303A 5.777630 304A 5.869056 305A 5.956895 306A 6.040938 307A 18.109584 308A 18.154880 309A 18.599328 310A 18.704684 311A 25.247406 312A 25.319862 313A 25.356629 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41016345497741 => Energetics <= Nuclear Repulsion Energy = 520.7300455465501727 One-Electron Energy = -1644.9075433165533013 Two-Electron Energy = 722.9910976457140350 DFT Exchange-Correlation Energy = -51.2118664206882883 Empirical Dispersion Energy = -0.0118969100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4101634549774076 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.3992464 287.5512528 1.1520064 Dipole Y : -30.7422497 30.5671943 -0.1750554 Dipole Z : 29.6457413 -30.4676701 -0.8219287 Magnitude : 1.4259488 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:37:20 2023 Module time: user time = 156.12 seconds = 2.60 minutes system time = 3.24 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 3480.37 seconds = 58.01 minutes system time = 77.26 seconds = 1.29 minutes total time = 346 seconds = 5.77 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:37:20 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.479334477786 0.852094300356 0.735881412523 12.000000000000 Gh(C) -6.954158140779 0.953286768295 1.631485053657 12.000000000000 Gh(C) -7.653060551010 -3.287141731980 0.208138091404 12.000000000000 Gh(N) -8.687542609284 -1.086682775329 1.341166916861 14.003074004430 Gh(C) -5.247631954852 -3.386324496703 -0.632426212487 12.000000000000 Gh(H) -7.517268544576 2.506062962369 2.776083298851 1.007825032230 Gh(H) -1.275138136158 2.677524194013 -0.071104806725 1.007825032230 Gh(N) -2.604965942459 2.538943983797 1.346255703380 14.003074004430 Gh(N) -3.652713495352 -1.240847629001 -0.674318385872 14.003074004430 Gh(H) -3.241449607374 4.302397988244 1.753964762192 1.007825032230 Gh(H) -1.797386060957 -1.695419302737 -0.350240657509 1.007825032230 Gh(H) -4.450344507570 -5.141010242861 -1.336820871830 1.007825032230 Gh(H) -10.297224846886 -0.540607447256 0.413704956663 1.007825032230 Gh(H) -8.874390074227 -4.929779401326 0.125794764484 1.007825032230 N 2.007866052745 -2.330824310935 -1.436086167908 14.003074004430 C 3.526296374239 -4.217411769431 -0.215466197771 12.000000000000 H 1.307598690500 1.432267491907 -4.383135471019 1.007825032230 C 3.056041314830 4.383004043591 -2.706863768986 12.000000000000 C 3.056310172033 0.149442199565 -1.196717892133 12.000000000000 H 2.444861827986 5.742650188063 -4.113489801555 1.007825032230 C 5.294238839370 -3.603773479937 1.519010884058 12.000000000000 H 6.312536348405 -5.062342409913 2.537194590505 1.007825032230 N 5.761411054674 -1.056552582495 2.244294315838 14.003074004430 C 4.772919014591 0.738752297850 0.519800650673 12.000000000000 H 7.623777925992 -0.785129591587 2.613209123921 1.007825032230 N 1.724721952874 2.025454437435 -2.611790559658 14.003074004430 N 5.474881520769 3.280382639281 1.023589682888 14.003074004430 H 1.757353449251 -2.804786220880 -3.274588428475 1.007825032230 H 5.721112656068 6.815021174842 -0.957752069220 1.007825032230 C 4.828793138683 4.969835595478 -0.968609035927 12.000000000000 H 7.331139299876 3.453206408922 1.481746474834 1.007825032230 H 3.063115407062 -6.172007317927 -0.617833244253 1.007825032230 Nuclear repulsion = 520.730045546550173 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661689 Total Blocks = 4766 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000087534073 0.000026223539 -0.000053041805 2 -0.000021312054 0.000002314526 0.000021673209 3 -0.000018032623 -0.000003101627 0.000007800975 4 0.000004070509 -0.000000589354 -0.000001157779 5 -0.000042128660 0.000007601500 -0.000006983069 6 0.000001506085 0.000000862767 -0.000000403710 7 -0.000183975620 0.000237609644 0.000503735750 8 -0.000144793079 -0.000087390014 0.000171112652 9 -0.000206108236 0.000030197035 -0.000114312887 10 -0.000048729116 0.000005036723 0.000022261016 11 -0.000358250569 0.000056912994 0.000899721876 12 -0.000069223475 -0.000030992086 0.000013108290 13 -0.000000229217 -0.000000228051 0.000000024157 14 -0.000000062216 0.000000125211 0.000000022650 15 -0.004990550947 0.006454367241 -0.009596594622 16 -0.006861853539 -0.011909979872 -0.009762925891 17 0.001551826469 0.005024486585 0.006338492507 18 -0.007473649531 0.003559754821 -0.014388214521 19 0.019213127098 0.006453677967 0.017055170356 20 0.001534788720 -0.001232877180 0.002728724934 21 0.012963666310 0.000310385955 0.010530463121 22 -0.002490871023 0.001229657957 -0.002863521962 23 0.001149988285 0.009439990239 -0.003922925155 24 -0.013821553759 -0.004923219048 -0.011888272866 25 -0.006304185183 -0.002957381670 0.000012902081 26 -0.003206042809 -0.011499925978 -0.003508876823 27 0.001670698523 -0.008898647252 0.001016662698 28 0.002051059803 0.000149724928 0.009015070190 29 -0.002159720754 -0.002634303546 -0.001683749782 30 0.012055096895 0.005987881290 0.009466221448 31 -0.005219823637 0.001967817122 -0.001565244610 32 0.001503625165 0.003191759437 0.001576838319 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:37:28 2023 Module time: user time = 76.62 seconds = 1.28 minutes system time = 1.61 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 3557.26 seconds = 59.29 minutes system time = 78.87 seconds = 1.31 minutes total time = 354 seconds = 5.90 minutes Psi4 stopped on: Monday, 04 September 2023 02:37PM Psi4 wall time for execution: 0:00:23.56 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.263033337506 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.277623054170 -0.014589716664 -9.155185426162 -0.014589716664 -9.155185426162 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.47933448 0.85209430 0.73588141 6.000000 12.000000 -6.95415814 0.95328677 1.63148505 6.000000 12.000000 -7.65306055 -3.28714173 0.20813809 7.000000 14.003074 -8.68754261 -1.08668278 1.34116692 6.000000 12.000000 -5.24763195 -3.38632450 -0.63242621 1.000000 1.007825 -7.51726854 2.50606296 2.77608330 1.000000 1.007825 -1.27513814 2.67752419 -0.07110481 7.000000 14.003074 -2.60496594 2.53894398 1.34625570 7.000000 14.003074 -3.65271350 -1.24084763 -0.67431839 1.000000 1.007825 -3.24144961 4.30239799 1.75396476 1.000000 1.007825 -1.79738606 -1.69541930 -0.35024066 1.000000 1.007825 -4.45034451 -5.14101024 -1.33682087 1.000000 1.007825 -10.29722485 -0.54060745 0.41370496 1.000000 1.007825 -8.87439007 -4.92977940 0.12579476 7.000000 14.003074 2.00786605 -2.33082431 -1.43608617 6.000000 12.000000 3.52629637 -4.21741177 -0.21546620 1.000000 1.007825 1.30759869 1.43226749 -4.38313547 6.000000 12.000000 3.05604131 4.38300404 -2.70686377 6.000000 12.000000 3.05631017 0.14944220 -1.19671789 1.000000 1.007825 2.44486183 5.74265019 -4.11348980 6.000000 12.000000 5.29423884 -3.60377348 1.51901088 1.000000 1.007825 6.31253635 -5.06234241 2.53719459 7.000000 14.003074 5.76141105 -1.05655258 2.24429432 6.000000 12.000000 4.77291901 0.73875230 0.51980065 1.000000 1.007825 7.62377793 -0.78512959 2.61320912 7.000000 14.003074 1.72472195 2.02545444 -2.61179056 7.000000 14.003074 5.47488152 3.28038264 1.02358968 1.000000 1.007825 1.75735345 -2.80478622 -3.27458843 1.000000 1.007825 5.72111266 6.81502117 -0.95775207 6.000000 12.000000 4.82879314 4.96983560 -0.96860904 1.000000 1.007825 7.33113930 3.45320641 1.48174647 1.000000 1.007825 3.06311541 -6.17200732 -0.61783324 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.479334 -2.370362 Y(1) = 0.852094 0.450909 Z(1) = 0.735881 0.389412 X(2) = -6.954158 -3.679982 Y(2) = 0.953287 0.504458 Z(2) = 1.631485 0.863345 X(3) = -7.653061 -4.049825 Y(3) = -3.287142 -1.739480 Z(3) = 0.208138 0.110142 X(4) = -8.687543 -4.597250 Y(4) = -1.086683 -0.575048 Z(4) = 1.341167 0.709715 X(5) = -5.247632 -2.776927 Y(5) = -3.386324 -1.791966 Z(5) = -0.632426 -0.334666 X(6) = -7.517269 -3.977967 Y(6) = 2.506063 1.326151 Z(6) = 2.776083 1.469040 X(7) = -1.275138 -0.674774 Y(7) = 2.677524 1.416885 Z(7) = -0.071105 -0.037627 X(8) = -2.604966 -1.378489 Y(8) = 2.538944 1.343551 Z(8) = 1.346256 0.712408 X(9) = -3.652713 -1.932933 Y(9) = -1.240848 -0.656628 Z(9) = -0.674318 -0.356834 X(10) = -3.241450 -1.715301 Y(10) = 4.302398 2.276731 Z(10) = 1.753965 0.928158 X(11) = -1.797386 -0.951136 Y(11) = -1.695419 -0.897177 Z(11) = -0.350241 -0.185339 X(12) = -4.450345 -2.355021 Y(12) = -5.141010 -2.720505 Z(12) = -1.336821 -0.707415 X(13) = -10.297225 -5.449057 Y(13) = -0.540607 -0.286077 Z(13) = 0.413705 0.218923 X(14) = -8.874390 -4.696125 Y(14) = -4.929779 -2.608727 Z(14) = 0.125795 0.066568 X(15) = 2.007866 1.062517 Y(15) = -2.330824 -1.233419 Z(15) = -1.436086 -0.759944 X(16) = 3.526296 1.866036 Y(16) = -4.217412 -2.231758 Z(16) = -0.215466 -0.114020 X(17) = 1.307599 0.691951 Y(17) = 1.432267 0.757923 Z(17) = -4.383135 -2.319455 X(18) = 3.056041 1.617187 Y(18) = 4.383004 2.319386 Z(18) = -2.706864 -1.432411 X(19) = 3.056310 1.617330 Y(19) = 0.149442 0.079081 Z(19) = -1.196718 -0.633276 X(20) = 2.444862 1.293765 Y(20) = 5.742650 3.038880 Z(20) = -4.113490 -2.176765 X(21) = 5.294239 2.801591 Y(21) = -3.603773 -1.907035 Z(21) = 1.519011 0.803826 X(22) = 6.312536 3.340450 Y(22) = -5.062342 -2.678876 Z(22) = 2.537195 1.342626 X(23) = 5.761411 3.048807 Y(23) = -1.056553 -0.559104 Z(23) = 2.244294 1.187629 X(24) = 4.772919 2.525720 Y(24) = 0.738752 0.390931 Z(24) = 0.519801 0.275067 X(25) = 7.623778 4.034330 Y(25) = -0.785130 -0.415473 Z(25) = 2.613209 1.382851 X(26) = 1.724722 0.912684 Y(26) = 2.025454 1.071824 Z(26) = -2.611791 -1.382100 X(27) = 5.474882 2.897183 Y(27) = 3.280383 1.735904 Z(27) = 1.023590 0.541660 X(28) = 1.757353 0.929951 Y(28) = -2.804786 -1.484229 Z(28) = -3.274588 -1.732838 X(29) = 5.721113 3.027482 Y(29) = 6.815021 3.606354 Z(29) = -0.957752 -0.506821 X(30) = 4.828793 2.555287 Y(30) = 4.969836 2.629924 Z(30) = -0.968609 -0.512566 X(31) = 7.331139 3.879472 Y(31) = 3.453206 1.827358 Z(31) = 1.481746 0.784106 X(32) = 3.063115 1.620931 Y(32) = -6.172007 -3.266086 Z(32) = -0.617833 -0.326943 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.37036 -0.47063 -0.07799 -2.44835 Y(1) 0.45091 -0.08357 -0.00135 0.44956 Z(1) 0.38941 0.14802 0.00046 0.38987 X(2) -3.67998 0.42593 0.05921 -3.62077 Y(2) 0.50446 -0.06002 -0.02121 0.48325 Z(2) 0.86334 -0.19343 -0.00914 0.85421 X(3) -4.04983 0.10909 0.02368 -4.02614 Y(3) -1.73948 0.05046 0.01138 -1.72810 Z(3) 0.11014 -0.00418 0.01172 0.12186 X(4) -4.59725 -0.10299 -0.01098 -4.60823 Y(4) -0.57505 -0.05638 -0.01351 -0.58855 Z(4) 0.70971 -0.01215 0.02010 0.72981 X(5) -2.77693 -0.13031 -0.02452 -2.80145 Y(5) -1.79197 0.01958 0.02540 -1.76657 Z(5) -0.33467 0.03486 0.00112 -0.33355 X(6) -3.97797 -0.06492 -0.00450 -3.98246 Y(6) 1.32615 0.12209 -0.00338 1.32277 Z(6) 1.46904 0.09639 -0.01889 1.45015 X(7) -0.67477 -0.02675 -0.05121 -0.72598 Y(7) 1.41688 -0.00770 0.01365 1.43054 Z(7) -0.03763 0.02384 -0.01020 -0.04783 X(8) -1.37849 0.16713 0.03150 -1.34699 Y(8) 1.34355 0.10207 -0.01250 1.33105 Z(8) 0.71241 -0.04118 0.02559 0.73800 X(9) -1.93293 0.09470 0.00530 -1.92763 Y(9) -0.65663 -0.04720 0.01546 -0.64116 Z(9) -0.35683 -0.06120 -0.02557 -0.38241 X(10) -1.71530 -0.02388 -0.00440 -1.71970 Y(10) 2.27673 0.00055 -0.03011 2.24662 Z(10) 0.92816 0.02668 -0.00146 0.92669 X(11) -0.95114 -0.00497 -0.03025 -0.98139 Y(11) -0.89718 0.01433 -0.02204 -0.91922 Z(11) -0.18534 0.00073 0.01325 -0.17209 X(12) -2.35502 0.02470 -0.01299 -2.36801 Y(12) -2.72051 -0.01770 0.02710 -2.69340 Z(12) -0.70742 -0.01198 0.02348 -0.68393 X(13) -5.44906 -0.00032 0.02945 -5.41961 Y(13) -0.28608 -0.00185 -0.00113 -0.28721 Z(13) 0.21892 -0.00255 -0.01466 0.20426 X(14) -4.69612 -0.02607 0.01268 -4.68345 Y(14) -2.60873 -0.03596 0.01084 -2.59788 Z(14) 0.06657 0.00106 -0.00701 0.05956 X(15) 1.06252 0.03473 0.00753 1.07005 Y(15) -1.23342 -0.05696 0.01985 -1.21357 Z(15) -0.75994 0.07506 0.01892 -0.74103 X(16) 1.86604 0.07035 0.01460 1.88063 Y(16) -2.23176 0.08206 0.03073 -2.20103 Z(16) -0.11402 0.09227 0.00629 -0.10773 X(17) 0.69195 -0.01677 0.01693 0.70888 Y(17) 0.75792 -0.04303 0.00324 0.76116 Z(17) -2.31946 -0.05758 0.01873 -2.30072 X(18) 1.61719 0.07536 0.02133 1.63851 Y(18) 2.31939 -0.00597 -0.02199 2.29739 Z(18) -1.43241 0.11395 0.01755 -1.41486 X(19) 1.61733 -0.12750 0.03128 1.64861 Y(19) 0.07908 -0.05454 -0.01375 0.06533 Z(19) -0.63328 -0.12984 -0.04831 -0.68158 X(20) 1.29377 -0.01196 0.01007 1.30384 Y(20) 3.03888 0.00834 -0.01626 3.02262 Z(20) -2.17677 -0.02333 0.02246 -2.15430 X(21) 2.80159 -0.11228 -0.01925 2.78234 Y(21) -1.90703 0.00214 0.02126 -1.88578 Z(21) 0.80383 -0.08779 -0.01681 0.78702 X(22) 3.34045 0.01989 -0.01861 3.32184 Y(22) -2.67888 -0.00955 0.02114 -2.65774 Z(22) 1.34263 0.02270 -0.01076 1.33187 X(23) 3.04881 -0.00816 -0.02123 3.02758 Y(23) -0.55910 -0.07570 0.01050 -0.54860 Z(23) 1.18763 0.01742 -0.00006 1.18757 X(24) 2.52572 0.11433 0.04557 2.57129 Y(24) 0.39093 0.04067 -0.00327 0.38766 Z(24) 0.27507 0.11291 -0.02034 0.25472 X(25) 4.03433 0.04920 -0.01529 4.01904 Y(25) -0.41547 0.02502 -0.00428 -0.41975 Z(25) 1.38285 0.00345 -0.02860 1.35425 X(26) 0.91268 0.01811 0.01521 0.92789 Y(26) 1.07182 0.09485 -0.00600 1.06582 Z(26) -1.38210 0.01402 0.02357 -1.35853 X(27) 2.89718 -0.00722 -0.01912 2.87807 Y(27) 1.73590 0.07124 -0.01182 1.72409 Z(27) 0.54166 -0.02289 0.00497 0.54663 X(28) 0.92995 -0.01120 0.02734 0.95729 Y(28) -1.48423 -0.00217 0.01061 -1.47362 Z(28) -1.73284 -0.08368 0.01540 -1.71744 X(29) 3.02748 0.01788 -0.01807 3.00941 Y(29) 3.60635 0.02118 -0.02394 3.58241 Z(29) -0.50682 0.01298 0.00273 -0.50409 X(30) 2.55529 -0.10341 -0.01450 2.54078 Y(30) 2.62992 -0.05618 -0.02836 2.60156 Z(30) -0.51257 -0.06721 -0.00331 -0.51587 X(31) 3.87947 0.04055 -0.01544 3.86403 Y(31) 1.82736 -0.01497 -0.01282 1.81454 Z(31) 0.78411 0.01581 -0.02211 0.76199 X(32) 1.62093 -0.01256 0.00658 1.62751 Y(32) -3.26609 -0.02511 0.02667 -3.23941 Z(32) -0.32694 -0.01329 0.01078 -0.31617 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 4 -773.27762305 -2.49e-02 5.71e-02 1.11e-02 o 1.47e-01 4.09e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.4483508401 0.4495575395 0.3898744260 C -3.6207691479 0.4832453330 0.8542069753 C -4.0261448487 -1.7280985603 0.1218642061 N -4.6082256427 -0.5885532064 0.7298110983 C -2.8014486511 -1.7665662873 -0.3335497646 H -3.9824630041 1.3227696765 1.4501494106 H -0.7259792339 1.4305373770 -0.0478314954 N -1.3469902608 1.3310519857 0.7379959279 N -1.9276292508 -0.6411636362 -0.3824074375 H -1.7197041625 2.2466180494 0.9266941939 H -0.9813866809 -0.9192161769 -0.1720900593 H -2.3680103025 -2.6934024801 -0.6839345524 H -5.4196099149 -0.2872095723 0.2042602326 H -4.6834489296 -2.5978845234 0.0595606555 N 1.0700519373 -1.2135688195 -0.7410286024 C 1.8806337649 -2.2010302328 -0.1077272059 H 0.7088812632 0.7611617975 -2.3007243887 C 1.6385141144 2.2973946169 -1.4148643223 C 1.6486117636 0.0653278362 -0.6815846976 H 1.3038364423 3.0226170423 -2.1543010699 C 2.7823442405 -1.8857794703 0.7870177399 H 3.3218359390 -2.6577404450 1.3318673479 N 3.0275784654 -0.5485993389 1.1875687593 C 2.5712904323 0.3876567667 0.2547236131 H 4.0190436430 -0.4197541310 1.3542492056 N 0.9278931469 1.0658225125 -1.3585334699 N 2.8780653018 1.7240878740 0.5466347730 H 0.9572940510 -1.4736221991 -1.7174412989 H 3.0094097880 3.5824135046 -0.5040871371 C 2.5407835706 2.6015648710 -0.5158725350 H 3.8640268901 1.8145367749 0.7619943845 H 1.6275076828 -3.2394128851 -0.3161650499 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.448350840098 0.449557539477 0.389874425990 C -3.620769147890 0.483245333006 0.854206975276 C -4.026144848744 -1.728098560320 0.121864206123 N -4.608225642652 -0.588553206351 0.729811098344 C -2.801448651126 -1.766566287255 -0.333549764573 H -3.982463004142 1.322769676485 1.450149410567 H -0.725979233916 1.430537376984 -0.047831495444 N -1.346990260764 1.331051985652 0.737995927920 N -1.927629250837 -0.641163636174 -0.382407437501 H -1.719704162506 2.246618049361 0.926694193902 H -0.981386680919 -0.919216176857 -0.172090059313 H -2.368010302492 -2.693402480059 -0.683934552387 H -5.419609914875 -0.287209572339 0.204260232595 H -4.683448929627 -2.597884523383 0.059560655483 N 1.070051937317 -1.213568819461 -0.741028602443 C 1.880633764929 -2.201030232780 -0.107727205892 H 0.708881263200 0.761161797534 -2.300724388746 C 1.638514114422 2.297394616862 -1.414864322321 C 1.648611763620 0.065327836203 -0.681584697577 H 1.303836442328 3.022617042335 -2.154301069914 C 2.782344240500 -1.885779470277 0.787017739911 H 3.321835939014 -2.657740444965 1.331867347878 N 3.027578465371 -0.548599338872 1.187568759336 C 2.571290432304 0.387656766672 0.254723613100 H 4.019043643040 -0.419754131046 1.354249205638 N 0.927893146904 1.065822512458 -1.358533469885 N 2.878065301763 1.724087873954 0.546634772990 H 0.957294050974 -1.473622199147 -1.717441298901 H 3.009409787954 3.582413504618 -0.504087137123 C 2.540783570589 2.601564871023 -0.515872534954 H 3.864026890067 1.814536774858 0.761994384484 H 1.627507682770 -3.239412885143 -0.316165049944 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.626712546820424, 0.8495406272460736, 0.7367558884414671, -6.8422620530197795, 0.9132013307878544, 1.6142172377279134, -7.608311105549825, -3.2656329968032716, 0.2302899740691022, -8.708284388924564, -1.1122043702632454, 1.379143099190179, -5.293970705160451, -3.3383264653784677, -0.6303177042534591, -7.5257643825967415, 2.4996724156169967, 2.7403852269656, -1.3719019248709374, 2.703323854731488, -0.09038842656039973, -2.5454426865024105, 2.5153237116285894, 1.3946101854713275, -3.6426913555036395, -1.211623673971055, -0.7226453252157895, -3.249769883945402, 4.245492821803377, 1.7511982285274263, -1.854552050108831, -1.7370668243492164, -0.3252030810157122, -4.474890933971785, -5.0897930329405705, -1.2924489917485948, -10.241578445929827, -0.5427474323315147, 0.3859958979264152, -8.85043579956298, -4.909290254759699, 0.11255332671625086], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:37:29 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.626712546820 0.849540627246 0.736755888441 12.000000000000 C -6.842262053020 0.913201330788 1.614217237728 12.000000000000 C -7.608311105550 -3.265632996803 0.230289974069 12.000000000000 N -8.708284388925 -1.112204370263 1.379143099190 14.003074004430 C -5.293970705160 -3.338326465378 -0.630317704253 12.000000000000 H -7.525764382597 2.499672415617 2.740385226966 1.007825032230 H -1.371901924871 2.703323854731 -0.090388426560 1.007825032230 N -2.545442686502 2.515323711629 1.394610185471 14.003074004430 N -3.642691355504 -1.211623673971 -0.722645325216 14.003074004430 H -3.249769883945 4.245492821803 1.751198228527 1.007825032230 H -1.854552050109 -1.737066824349 -0.325203081016 1.007825032230 H -4.474890933972 -5.089793032941 -1.292448991749 1.007825032230 H -10.241578445930 -0.542747432332 0.385995897926 1.007825032230 H -8.850435799563 -4.909290254760 0.112553326716 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12457 B = 0.01668 C = 0.01483 [cm^-1] Rotational constants: A = 3734.47740 B = 500.17804 C = 444.59000 [MHz] Nuclear repulsion = 297.404788614526126 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295432 Total Blocks = 2213 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.670 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4782 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.9724 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.918 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0948606312E-03. Reciprocal condition number of the overlap matrix is 1.9251156361E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.58858701990334 -3.20589e+02 0.00000e+00 @DF-RKS iter 1: -320.38707244115744 2.01515e-01 7.08351e-03 DIIS/ADIIS @DF-RKS iter 2: -320.24029008343939 1.46782e-01 8.34321e-03 DIIS/ADIIS @DF-RKS iter 3: -320.84481077600748 -6.04521e-01 6.36771e-04 DIIS/ADIIS @DF-RKS iter 4: -320.84704301886376 -2.23224e-03 3.54411e-04 DIIS/ADIIS @DF-RKS iter 5: -320.84791828689742 -8.75268e-04 1.29020e-04 DIIS/ADIIS @DF-RKS iter 6: -320.84803688165556 -1.18595e-04 5.46399e-05 DIIS @DF-RKS iter 7: -320.84806372892143 -2.68473e-05 5.55451e-06 DIIS @DF-RKS iter 8: -320.84806394819321 -2.19272e-07 2.12207e-06 DIIS @DF-RKS iter 9: -320.84806398241346 -3.42202e-08 6.78455e-07 DIIS @DF-RKS iter 10: -320.84806398608123 -3.66776e-09 1.34806e-07 DIIS @DF-RKS iter 11: -320.84806398621134 -1.30115e-10 5.86610e-08 DIIS @DF-RKS iter 12: -320.84806398623840 -2.70575e-11 1.32283e-08 DIIS @DF-RKS iter 13: -320.84806398623999 -1.59162e-12 3.83825e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 51.9999785870 ; deviation = -2.141e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.334603 2A -14.329677 3A -14.324366 4A -10.231358 5A -10.194825 6A -10.190414 7A -10.179992 8A -0.959547 9A -0.900757 10A -0.868786 11A -0.749160 12A -0.699980 13A -0.606481 14A -0.538798 15A -0.512017 16A -0.509608 17A -0.464897 18A -0.453987 19A -0.425703 20A -0.412108 21A -0.382765 22A -0.352023 23A -0.312540 24A -0.286220 25A -0.232568 26A -0.158966 Virtual: 27A 0.035323 28A 0.051702 29A 0.064976 30A 0.089083 31A 0.104891 32A 0.109828 33A 0.111668 34A 0.146320 35A 0.149555 36A 0.203846 37A 0.222096 38A 0.262477 39A 0.332882 40A 0.340414 41A 0.401671 42A 0.432732 43A 0.445181 44A 0.472675 45A 0.477913 46A 0.495800 47A 0.517267 48A 0.538207 49A 0.547088 50A 0.570821 51A 0.601014 52A 0.603597 53A 0.611754 54A 0.627552 55A 0.632931 56A 0.658340 57A 0.672773 58A 0.697295 59A 0.727856 60A 0.762464 61A 0.779892 62A 0.793929 63A 0.823770 64A 0.832258 65A 0.843837 66A 0.860946 67A 0.896226 68A 0.913925 69A 0.960713 70A 0.987556 71A 1.015491 72A 1.027268 73A 1.045960 74A 1.067486 75A 1.086552 76A 1.151522 77A 1.162729 78A 1.222770 79A 1.275219 80A 1.323017 81A 1.364989 82A 1.394092 83A 1.434613 84A 1.451426 85A 1.468032 86A 1.495479 87A 1.528162 88A 1.560194 89A 1.571031 90A 1.589304 91A 1.623449 92A 1.643829 93A 1.662285 94A 1.674767 95A 1.706659 96A 1.743354 97A 1.749529 98A 1.765599 99A 1.804866 100A 1.823755 101A 1.855500 102A 1.895206 103A 1.961113 104A 1.979446 105A 1.985657 106A 2.016294 107A 2.035580 108A 2.047279 109A 2.056201 110A 2.098658 111A 2.130909 112A 2.150035 113A 2.206196 114A 2.251890 115A 2.321236 116A 2.378521 117A 2.403089 118A 2.455519 119A 2.490780 120A 2.534928 121A 2.570692 122A 2.594097 123A 2.616686 124A 2.659804 125A 2.702996 126A 2.725504 127A 2.770963 128A 2.842118 129A 2.886456 130A 2.978703 131A 3.008699 132A 3.134585 133A 3.377011 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.84806398623999 => Energetics <= Nuclear Repulsion Energy = 297.4047886145261259 One-Electron Energy = -1022.9939967458296906 Two-Electron Energy = 441.3086787228322692 DFT Exchange-Correlation Energy = -36.5600243377686809 Empirical Dispersion Energy = -0.0075102400000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8480639862400494 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.3314872 -288.0713609 0.2601263 Dipole Y : 30.9350171 -30.5372438 0.3977733 Dipole Z : -29.8016184 29.3455203 -0.4560982 Magnitude : 0.6587221 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:37:33 2023 Module time: user time = 40.71 seconds = 0.68 minutes system time = 0.46 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3602.90 seconds = 60.05 minutes system time = 79.50 seconds = 1.32 minutes total time = 359 seconds = 5.98 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:37:33 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.626712546820 0.849540627246 0.736755888441 12.000000000000 C -6.842262053020 0.913201330788 1.614217237728 12.000000000000 C -7.608311105550 -3.265632996803 0.230289974069 12.000000000000 N -8.708284388925 -1.112204370263 1.379143099190 14.003074004430 C -5.293970705160 -3.338326465378 -0.630317704253 12.000000000000 H -7.525764382597 2.499672415617 2.740385226966 1.007825032230 H -1.371901924871 2.703323854731 -0.090388426560 1.007825032230 N -2.545442686502 2.515323711629 1.394610185471 14.003074004430 N -3.642691355504 -1.211623673971 -0.722645325216 14.003074004430 H -3.249769883945 4.245492821803 1.751198228527 1.007825032230 H -1.854552050109 -1.737066824349 -0.325203081016 1.007825032230 H -4.474890933972 -5.089793032941 -1.292448991749 1.007825032230 H -10.241578445930 -0.542747432332 0.385995897926 1.007825032230 H -8.850435799563 -4.909290254760 0.112553326716 1.007825032230 Nuclear repulsion = 297.404788614526126 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295432 Total Blocks = 2213 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.145561072517 0.006365256466 0.032334984312 2 0.121000080867 -0.005229882165 -0.040490923575 3 0.040857156018 0.003799324954 -0.010521614119 4 -0.020364585085 -0.008309909133 -0.002987967643 5 -0.038746947176 0.003194552182 0.015344340810 6 -0.002409916678 -0.001796166168 -0.000282556074 7 -0.005899776666 -0.001123791800 0.013179269304 8 0.027882106186 0.014758201001 -0.003648368941 9 0.027122477332 0.003716564485 0.005894512948 10 0.001379338163 -0.013414590935 -0.006413926301 11 -0.008797680097 -0.004779516829 -0.009092276924 12 -0.001955583201 0.005932019337 0.004465416341 13 0.007426668052 -0.005065511264 0.003413303436 14 -0.001908420610 0.001985704140 -0.001185740607 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:37:34 2023 Module time: user time = 14.33 seconds = 0.24 minutes system time = 0.27 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3617.83 seconds = 60.30 minutes system time = 79.79 seconds = 1.33 minutes total time = 360 seconds = 6.00 minutes Psi4 stopped on: Monday, 04 September 2023 02:37PM Psi4 wall time for execution: 0:00:05.23 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0221051015442946, -2.293312703175942, -1.4003411097482, 3.5538827580043435, -4.159344333805979, -0.20357491539588293, 1.3395914429161428, 1.4383873345009903, -4.3477389848907215, 3.0963429289551487, 4.341446627970808, -2.6737060738674723, 3.115424720449396, 0.12345171879155932, -1.288008409723819, 2.4638937883909082, 5.711918392155008, -4.071039013918096, 5.257868601290673, -3.5636067318349136, 1.4872479843088184, 6.277360158440377, -5.0224015535364614, 2.516864522929548, 5.721294122885878, -1.0367025030748762, 2.2441797102953034, 4.859034706063857, 0.7325651196900559, 0.48135786644531675, 7.5948917716075055, -0.7932203477069956, 2.559160104274767, 1.753463921338002, 2.0141126468937776, -2.5672561903498967, 5.438755191514722, 3.258053897996301, 1.0329900116026187, 1.8090235778706447, -2.7847423687828914, -3.24549369147315, 5.686960298505694, 6.769780391869114, -0.9525866325277821, 4.801385092475121, 4.916245103844726, -0.974857806707998, 7.301952563630406, 3.428977549053936, 1.4399606958107165, 3.075543787514609, -6.12160316020011, -0.5974653548352579], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:37:34 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.022105101544 -2.293312703176 -1.400341109748 14.003074004430 C 3.553882758004 -4.159344333806 -0.203574915396 12.000000000000 H 1.339591442916 1.438387334501 -4.347738984891 1.007825032230 C 3.096342928955 4.341446627971 -2.673706073867 12.000000000000 C 3.115424720449 0.123451718792 -1.288008409724 12.000000000000 H 2.463893788391 5.711918392155 -4.071039013918 1.007825032230 C 5.257868601291 -3.563606731835 1.487247984309 12.000000000000 H 6.277360158440 -5.022401553536 2.516864522930 1.007825032230 N 5.721294122886 -1.036702503075 2.244179710295 14.003074004430 C 4.859034706064 0.732565119690 0.481357866445 12.000000000000 H 7.594891771608 -0.793220347707 2.559160104275 1.007825032230 N 1.753463921338 2.014112646894 -2.567256190350 14.003074004430 N 5.438755191515 3.258053897996 1.032990011603 14.003074004430 H 1.809023577871 -2.784742368783 -3.245493691473 1.007825032230 H 5.686960298506 6.769780391869 -0.952586632528 1.007825032230 C 4.801385092475 4.916245103845 -0.974857806708 12.000000000000 H 7.301952563630 3.428977549054 1.439960695811 1.007825032230 H 3.075543787515 -6.121603160200 -0.597465354835 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03542 B = 0.02129 C = 0.01547 [cm^-1] Rotational constants: A = 1061.90504 B = 638.15154 C = 463.87910 [MHz] Nuclear repulsion = 526.066395406225070 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375534 Total Blocks = 2763 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.220 GiB; user supplied 4.159 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4259 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.4938 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.429 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0167036881E-03. Reciprocal condition number of the overlap matrix is 1.7722896801E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.48975537136539 -4.52490e+02 0.00000e+00 @DF-RKS iter 1: -451.84668955856660 6.43066e-01 5.65483e-03 DIIS/ADIIS @DF-RKS iter 2: -451.62732568244706 2.19364e-01 6.92059e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39176443917660 -7.64439e-01 6.70338e-04 DIIS/ADIIS @DF-RKS iter 4: -452.39730713725413 -5.54270e-03 3.05303e-04 DIIS/ADIIS @DF-RKS iter 5: -452.39870536483062 -1.39823e-03 7.75314e-05 DIIS @DF-RKS iter 6: -452.39878331388502 -7.79491e-05 2.80884e-05 DIIS @DF-RKS iter 7: -452.39879406987433 -1.07560e-05 1.22271e-05 DIIS @DF-RKS iter 8: -452.39879653975805 -2.46988e-06 3.47211e-06 DIIS @DF-RKS iter 9: -452.39879673011279 -1.90355e-07 7.56106e-07 DIIS @DF-RKS iter 10: -452.39879673908922 -8.97643e-09 2.65051e-07 DIIS @DF-RKS iter 11: -452.39879674007312 -9.83903e-10 1.54660e-07 DIIS @DF-RKS iter 12: -452.39879674047768 -4.04555e-10 2.75877e-08 DIIS @DF-RKS iter 13: -452.39879674048967 -1.19940e-11 1.45008e-08 DIIS @DF-RKS iter 14: -452.39879674049251 -2.84217e-12 5.28347e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000198605 ; deviation = 1.986e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.336944 2A -14.335972 3A -14.334850 4A -14.333676 5A -10.219635 6A -10.217494 7A -10.200950 8A -10.199547 9A -10.199525 10A -10.198557 11A -0.988319 12A -0.933358 13A -0.928954 14A -0.876209 15A -0.764861 16A -0.712939 17A -0.689601 18A -0.636662 19A -0.561043 20A -0.547936 21A -0.530063 22A -0.507465 23A -0.479723 24A -0.474121 25A -0.451931 26A -0.443632 27A -0.419813 28A -0.409184 29A -0.361299 30A -0.358999 31A -0.353754 32A -0.345865 33A -0.290632 34A -0.262891 35A -0.183283 36A -0.129260 Virtual: 37A 0.010648 38A 0.042013 39A 0.054273 40A 0.062788 41A 0.065661 42A 0.096052 43A 0.107891 44A 0.119667 45A 0.126947 46A 0.129479 47A 0.165678 48A 0.183417 49A 0.229077 50A 0.247345 51A 0.251154 52A 0.299022 53A 0.310070 54A 0.345992 55A 0.382588 56A 0.415286 57A 0.418454 58A 0.437539 59A 0.458879 60A 0.459717 61A 0.471474 62A 0.482021 63A 0.486042 64A 0.491045 65A 0.509876 66A 0.528968 67A 0.550490 68A 0.572037 69A 0.577182 70A 0.584330 71A 0.586851 72A 0.602664 73A 0.608359 74A 0.627832 75A 0.633860 76A 0.638871 77A 0.641261 78A 0.669243 79A 0.673582 80A 0.706806 81A 0.729965 82A 0.744247 83A 0.758799 84A 0.760871 85A 0.770725 86A 0.829510 87A 0.840778 88A 0.846232 89A 0.887117 90A 0.890527 91A 0.931626 92A 0.949220 93A 0.963030 94A 0.996415 95A 1.003244 96A 1.023539 97A 1.038526 98A 1.040239 99A 1.059279 100A 1.067942 101A 1.088481 102A 1.106961 103A 1.129568 104A 1.152517 105A 1.184691 106A 1.251108 107A 1.277830 108A 1.304874 109A 1.340630 110A 1.349039 111A 1.406824 112A 1.421874 113A 1.435665 114A 1.442101 115A 1.471294 116A 1.500289 117A 1.509573 118A 1.549958 119A 1.565859 120A 1.569110 121A 1.592237 122A 1.595044 123A 1.628463 124A 1.633002 125A 1.648568 126A 1.650887 127A 1.652821 128A 1.659501 129A 1.681277 130A 1.699492 131A 1.725012 132A 1.764430 133A 1.778534 134A 1.783947 135A 1.846319 136A 1.851858 137A 1.856279 138A 1.858407 139A 1.933487 140A 1.940200 141A 1.951841 142A 1.976095 143A 1.993110 144A 1.999667 145A 2.004987 146A 2.058754 147A 2.078708 148A 2.081607 149A 2.099999 150A 2.128361 151A 2.134238 152A 2.184993 153A 2.218783 154A 2.253667 155A 2.282498 156A 2.360964 157A 2.383064 158A 2.398087 159A 2.445470 160A 2.461877 161A 2.470865 162A 2.480482 163A 2.522141 164A 2.539120 165A 2.546564 166A 2.622356 167A 2.633497 168A 2.650247 169A 2.700773 170A 2.743096 171A 2.765542 172A 2.784164 173A 2.900314 174A 2.929236 175A 2.935375 176A 2.942569 177A 2.993111 178A 3.013149 179A 3.376057 180A 3.421076 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.39879674049251 => Energetics <= Nuclear Repulsion Energy = 526.0663954062250696 One-Electron Energy = -1655.6073677743445387 Two-Electron Energy = 728.4527904961016702 DFT Exchange-Correlation Energy = -51.2987388984744896 Empirical Dispersion Energy = -0.0118759700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.3987967404924007 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.2422997 288.2021786 0.9598789 Dipole Y : -30.7626062 30.5667006 -0.1959055 Dipole Z : 29.7221489 -30.5605795 -0.8384306 Magnitude : 1.2894620 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:37:40 2023 Module time: user time = 63.11 seconds = 1.05 minutes system time = 0.78 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 3681.97 seconds = 61.37 minutes system time = 80.60 seconds = 1.34 minutes total time = 366 seconds = 6.10 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:37:40 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.022105101544 -2.293312703176 -1.400341109748 14.003074004430 C 3.553882758004 -4.159344333806 -0.203574915396 12.000000000000 H 1.339591442916 1.438387334501 -4.347738984891 1.007825032230 C 3.096342928955 4.341446627971 -2.673706073867 12.000000000000 C 3.115424720449 0.123451718792 -1.288008409724 12.000000000000 H 2.463893788391 5.711918392155 -4.071039013918 1.007825032230 C 5.257868601291 -3.563606731835 1.487247984309 12.000000000000 H 6.277360158440 -5.022401553536 2.516864522930 1.007825032230 N 5.721294122886 -1.036702503075 2.244179710295 14.003074004430 C 4.859034706064 0.732565119690 0.481357866445 12.000000000000 H 7.594891771608 -0.793220347707 2.559160104275 1.007825032230 N 1.753463921338 2.014112646894 -2.567256190350 14.003074004430 N 5.438755191515 3.258053897996 1.032990011603 14.003074004430 H 1.809023577871 -2.784742368783 -3.245493691473 1.007825032230 H 5.686960298506 6.769780391869 -0.952586632528 1.007825032230 C 4.801385092475 4.916245103845 -0.974857806708 12.000000000000 H 7.301952563630 3.428977549054 1.439960695811 1.007825032230 H 3.075543787515 -6.121603160200 -0.597465354835 1.007825032230 Nuclear repulsion = 526.066395406225070 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375534 Total Blocks = 2763 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002508465577 0.016562716501 0.007480639716 2 0.024996836489 0.008822035316 0.017961920210 3 0.004162380270 0.002912091617 0.007914769368 4 0.024742628669 0.004094881020 0.017923108560 5 -0.014198280050 -0.010604125307 -0.027757277043 6 0.000223734766 0.000618911352 0.001822024379 7 -0.021102499535 -0.000679076445 -0.024376313064 8 -0.001603425556 0.000118867104 -0.001687558483 9 -0.009298107749 0.009698348862 -0.010037417954 10 0.026929984959 0.006422452062 0.020012218697 11 -0.009909806582 -0.001197330453 -0.004433744001 12 0.005625710838 -0.009366222471 0.013312933709 13 -0.006839610442 -0.013296516979 -0.003116363553 14 0.005091125725 0.003359393060 0.007990059568 15 -0.001827336109 -0.001473958959 -0.001503398524 16 -0.020482170669 -0.014304734010 -0.018794487311 17 -0.009392313382 -0.002094167517 -0.004357398525 18 0.000386380270 0.000418604254 0.001628877896 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:37:42 2023 Module time: user time = 23.37 seconds = 0.39 minutes system time = 0.48 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3705.60 seconds = 61.76 minutes system time = 81.09 seconds = 1.35 minutes total time = 368 seconds = 6.13 minutes Psi4 stopped on: Monday, 04 September 2023 02:37PM Psi4 wall time for execution: 0:00:08.28 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.626712546820424, 0.8495406272460736, 0.7367558884414671, -6.8422620530197795, 0.9132013307878544, 1.6142172377279134, -7.608311105549825, -3.2656329968032716, 0.2302899740691022, -8.708284388924564, -1.1122043702632454, 1.379143099190179, -5.293970705160451, -3.3383264653784677, -0.6303177042534591, -7.5257643825967415, 2.4996724156169967, 2.7403852269656, -1.3719019248709374, 2.703323854731488, -0.09038842656039973, -2.5454426865024105, 2.5153237116285894, 1.3946101854713275, -3.6426913555036395, -1.211623673971055, -0.7226453252157895, -3.249769883945402, 4.245492821803377, 1.7511982285274263, -1.854552050108831, -1.7370668243492164, -0.3252030810157122, -4.474890933971785, -5.0897930329405705, -1.2924489917485948, -10.241578445929827, -0.5427474323315147, 0.3859958979264152, -8.85043579956298, -4.909290254759699, 0.11255332671625086, 2.0221051015442946, -2.293312703175942, -1.4003411097482, 3.5538827580043435, -4.159344333805979, -0.20357491539588293, 1.3395914429161428, 1.4383873345009903, -4.3477389848907215, 3.0963429289551487, 4.341446627970808, -2.6737060738674723, 3.115424720449396, 0.12345171879155932, -1.288008409723819, 2.4638937883909082, 5.711918392155008, -4.071039013918096, 5.257868601290673, -3.5636067318349136, 1.4872479843088184, 6.277360158440377, -5.0224015535364614, 2.516864522929548, 5.721294122885878, -1.0367025030748762, 2.2441797102953034, 4.859034706063857, 0.7325651196900559, 0.48135786644531675, 7.5948917716075055, -0.7932203477069956, 2.559160104274767, 1.753463921338002, 2.0141126468937776, -2.5672561903498967, 5.438755191514722, 3.258053897996301, 1.0329900116026187, 1.8090235778706447, -2.7847423687828914, -3.24549369147315, 5.686960298505694, 6.769780391869114, -0.9525866325277821, 4.801385092475121, 4.916245103844726, -0.974857806707998, 7.301952563630406, 3.428977549053936, 1.4399606958107165, 3.075543787514609, -6.12160316020011, -0.5974653548352579], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:37:42 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.626712546820 0.849540627246 0.736755888441 12.000000000000 C -6.842262053020 0.913201330788 1.614217237728 12.000000000000 C -7.608311105550 -3.265632996803 0.230289974069 12.000000000000 N -8.708284388925 -1.112204370263 1.379143099190 14.003074004430 C -5.293970705160 -3.338326465378 -0.630317704253 12.000000000000 H -7.525764382597 2.499672415617 2.740385226966 1.007825032230 H -1.371901924871 2.703323854731 -0.090388426560 1.007825032230 N -2.545442686502 2.515323711629 1.394610185471 14.003074004430 N -3.642691355504 -1.211623673971 -0.722645325216 14.003074004430 H -3.249769883945 4.245492821803 1.751198228527 1.007825032230 H -1.854552050109 -1.737066824349 -0.325203081016 1.007825032230 H -4.474890933972 -5.089793032941 -1.292448991749 1.007825032230 H -10.241578445930 -0.542747432332 0.385995897926 1.007825032230 H -8.850435799563 -4.909290254760 0.112553326716 1.007825032230 N 2.022105101544 -2.293312703176 -1.400341109748 14.003074004430 C 3.553882758004 -4.159344333806 -0.203574915396 12.000000000000 H 1.339591442916 1.438387334501 -4.347738984891 1.007825032230 C 3.096342928955 4.341446627971 -2.673706073867 12.000000000000 C 3.115424720449 0.123451718792 -1.288008409724 12.000000000000 H 2.463893788391 5.711918392155 -4.071039013918 1.007825032230 C 5.257868601291 -3.563606731835 1.487247984309 12.000000000000 H 6.277360158440 -5.022401553536 2.516864522930 1.007825032230 N 5.721294122886 -1.036702503075 2.244179710295 14.003074004430 C 4.859034706064 0.732565119690 0.481357866445 12.000000000000 H 7.594891771608 -0.793220347707 2.559160104275 1.007825032230 N 1.753463921338 2.014112646894 -2.567256190350 14.003074004430 N 5.438755191515 3.258053897996 1.032990011603 14.003074004430 H 1.809023577871 -2.784742368783 -3.245493691473 1.007825032230 H 5.686960298506 6.769780391869 -0.952586632528 1.007825032230 C 4.801385092475 4.916245103845 -0.974857806708 12.000000000000 H 7.301952563630 3.428977549054 1.439960695811 1.007825032230 H 3.075543787515 -6.121603160200 -0.597465354835 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02736 B = 0.00914 C = 0.00773 [cm^-1] Rotational constants: A = 820.20437 B = 274.15732 C = 231.80122 [MHz] Nuclear repulsion = 1200.435427368896853 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661297 Total Blocks = 4748 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.943 GiB; user supplied 2.455 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2513 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.5205 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.133 [GiB]. Minimum eigenvalue in the overlap matrix is 9.7426862039E-04. Reciprocal condition number of the overlap matrix is 1.6770370763E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -773.15571225419080 -7.73156e+02 0.00000e+00 @DF-RKS iter 1: -772.27852733774171 8.77185e-01 4.38538e-03 DIIS/ADIIS @DF-RKS iter 2: -771.93125655327776 3.47271e-01 5.24651e-03 DIIS/ADIIS @DF-RKS iter 3: -773.25320613885333 -1.32195e+00 5.36882e-04 DIIS/ADIIS @DF-RKS iter 4: -773.26218539162301 -8.97925e-03 3.08275e-04 DIIS/ADIIS @DF-RKS iter 5: -773.26603133743117 -3.84595e-03 1.31708e-04 DIIS/ADIIS @DF-RKS iter 6: -773.26677666553564 -7.45328e-04 5.62781e-05 DIIS @DF-RKS iter 7: -773.26693127822875 -1.54613e-04 9.23245e-06 DIIS @DF-RKS iter 8: -773.26693416145986 -2.88323e-06 5.04684e-06 DIIS @DF-RKS iter 9: -773.26693539092901 -1.22947e-06 1.17157e-06 DIIS @DF-RKS iter 10: -773.26693545395904 -6.30300e-08 3.47840e-07 DIIS @DF-RKS iter 11: -773.26693545970136 -5.74232e-09 9.04679e-08 DIIS @DF-RKS iter 12: -773.26693546010358 -4.02224e-10 3.38606e-08 DIIS @DF-RKS iter 13: -773.26693546015304 -4.94538e-11 1.21832e-08 DIIS @DF-RKS iter 14: -773.26693546016054 -7.50333e-12 2.94358e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000837445 ; deviation = 8.374e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.354983 2A -14.353308 3A -14.351243 4A -14.351167 5A -14.304144 6A -14.302646 7A -14.293194 8A -10.237166 9A -10.232047 10A -10.214316 11A -10.214212 12A -10.212590 13A -10.212068 14A -10.204823 15A -10.174895 16A -10.170723 17A -10.154879 18A -1.004670 19A -0.950232 20A -0.944965 21A -0.932426 22A -0.892792 23A -0.875891 24A -0.838799 25A -0.779296 26A -0.727128 27A -0.725249 28A -0.705248 29A -0.676212 30A -0.652137 31A -0.582529 32A -0.576052 33A -0.562197 34A -0.545128 35A -0.523198 36A -0.513190 37A -0.496561 38A -0.490038 39A -0.486656 40A -0.485202 41A -0.467369 42A -0.459382 43A -0.439151 44A -0.433504 45A -0.428241 46A -0.422285 47A -0.401418 48A -0.392675 49A -0.375908 50A -0.373212 51A -0.367729 52A -0.359254 53A -0.355846 54A -0.329744 55A -0.308004 56A -0.287670 57A -0.277097 58A -0.262571 59A -0.206125 60A -0.199850 61A -0.147589 62A -0.135663 Virtual: 63A -0.004103 64A 0.030439 65A 0.043323 66A 0.048142 67A 0.052813 68A 0.056580 69A 0.080965 70A 0.086022 71A 0.092881 72A 0.098635 73A 0.104988 74A 0.114111 75A 0.115961 76A 0.122520 77A 0.131853 78A 0.140568 79A 0.153643 80A 0.156293 81A 0.169326 82A 0.182286 83A 0.208619 84A 0.214998 85A 0.228815 86A 0.237358 87A 0.246477 88A 0.249669 89A 0.280802 90A 0.289255 91A 0.298341 92A 0.334798 93A 0.354297 94A 0.360166 95A 0.372561 96A 0.400125 97A 0.403071 98A 0.420172 99A 0.425846 100A 0.446013 101A 0.447772 102A 0.448531 103A 0.453817 104A 0.464220 105A 0.468898 106A 0.478091 107A 0.481891 108A 0.494245 109A 0.498811 110A 0.510869 111A 0.516257 112A 0.521244 113A 0.534762 114A 0.543276 115A 0.554695 116A 0.561862 117A 0.568999 118A 0.570856 119A 0.580494 120A 0.584007 121A 0.591919 122A 0.600029 123A 0.605382 124A 0.614364 125A 0.618927 126A 0.624662 127A 0.634725 128A 0.638939 129A 0.644558 130A 0.647419 131A 0.655054 132A 0.663899 133A 0.667772 134A 0.683798 135A 0.693465 136A 0.706101 137A 0.715015 138A 0.718006 139A 0.738093 140A 0.744465 141A 0.749924 142A 0.754328 143A 0.769158 144A 0.781908 145A 0.789643 146A 0.812264 147A 0.826662 148A 0.833141 149A 0.852585 150A 0.864050 151A 0.873383 152A 0.874058 153A 0.883537 154A 0.896526 155A 0.908838 156A 0.928439 157A 0.937281 158A 0.946496 159A 0.956587 160A 0.972795 161A 0.986650 162A 0.988311 163A 0.997070 164A 1.007301 165A 1.011895 166A 1.025114 167A 1.032292 168A 1.040720 169A 1.047071 170A 1.052335 171A 1.061821 172A 1.070824 173A 1.082950 174A 1.089120 175A 1.098761 176A 1.107779 177A 1.130334 178A 1.137216 179A 1.149855 180A 1.171798 181A 1.187507 182A 1.191439 183A 1.251163 184A 1.265028 185A 1.295288 186A 1.296115 187A 1.320130 188A 1.331006 189A 1.339911 190A 1.359403 191A 1.391926 192A 1.405923 193A 1.413108 194A 1.427025 195A 1.433842 196A 1.442404 197A 1.456028 198A 1.462524 199A 1.482454 200A 1.489959 201A 1.492136 202A 1.505420 203A 1.523754 204A 1.544549 205A 1.548065 206A 1.556097 207A 1.566261 208A 1.579309 209A 1.587942 210A 1.593233 211A 1.600634 212A 1.612726 213A 1.619717 214A 1.625520 215A 1.639096 216A 1.641662 217A 1.644346 218A 1.647007 219A 1.659863 220A 1.671814 221A 1.686269 222A 1.692834 223A 1.705802 224A 1.711965 225A 1.719091 226A 1.740038 227A 1.753541 228A 1.762072 229A 1.772251 230A 1.782084 231A 1.789900 232A 1.812166 233A 1.830367 234A 1.830959 235A 1.842559 236A 1.846586 237A 1.870396 238A 1.879369 239A 1.892228 240A 1.924016 241A 1.927654 242A 1.936133 243A 1.948468 244A 1.965518 245A 1.977571 246A 1.986054 247A 1.987082 248A 2.007034 249A 2.015432 250A 2.030633 251A 2.044509 252A 2.055369 253A 2.068421 254A 2.074167 255A 2.081876 256A 2.091304 257A 2.110306 258A 2.114349 259A 2.125740 260A 2.144276 261A 2.160443 262A 2.173683 263A 2.182028 264A 2.212224 265A 2.228323 266A 2.250926 267A 2.263302 268A 2.292541 269A 2.319415 270A 2.352597 271A 2.361570 272A 2.377688 273A 2.382028 274A 2.409990 275A 2.433501 276A 2.437075 277A 2.448208 278A 2.456837 279A 2.466572 280A 2.489420 281A 2.517862 282A 2.529021 283A 2.538458 284A 2.548144 285A 2.572769 286A 2.604668 287A 2.611657 288A 2.621216 289A 2.634319 290A 2.648279 291A 2.655700 292A 2.683164 293A 2.706393 294A 2.727324 295A 2.738158 296A 2.754281 297A 2.773217 298A 2.781234 299A 2.817008 300A 2.885827 301A 2.895591 302A 2.923175 303A 2.929627 304A 2.942007 305A 2.969455 306A 2.996146 307A 3.006566 308A 3.012833 309A 3.048945 310A 3.186609 311A 3.361961 312A 3.404855 313A 3.410207 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.26693546016054 => Energetics <= Nuclear Repulsion Energy = 1200.4354273688968533 One-Electron Energy = -3432.7428580909513585 Two-Electron Energy = 1546.9359737644306279 DFT Exchange-Correlation Energy = -87.8681167925366537 Empirical Dispersion Energy = -0.0273617100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2669354601605392 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 1.9461553 0.1308177 2.0769730 Dipole Y : 0.2447854 0.0294568 0.2742422 Dipole Z : -0.0944052 -1.2150593 -1.3094644 Magnitude : 2.4705713 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:37:59 2023 Module time: user time = 176.74 seconds = 2.95 minutes system time = 4.45 seconds = 0.07 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 3883.85 seconds = 64.73 minutes system time = 85.59 seconds = 1.43 minutes total time = 385 seconds = 6.42 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:37:59 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.626712546820 0.849540627246 0.736755888441 12.000000000000 C -6.842262053020 0.913201330788 1.614217237728 12.000000000000 C -7.608311105550 -3.265632996803 0.230289974069 12.000000000000 N -8.708284388925 -1.112204370263 1.379143099190 14.003074004430 C -5.293970705160 -3.338326465378 -0.630317704253 12.000000000000 H -7.525764382597 2.499672415617 2.740385226966 1.007825032230 H -1.371901924871 2.703323854731 -0.090388426560 1.007825032230 N -2.545442686502 2.515323711629 1.394610185471 14.003074004430 N -3.642691355504 -1.211623673971 -0.722645325216 14.003074004430 H -3.249769883945 4.245492821803 1.751198228527 1.007825032230 H -1.854552050109 -1.737066824349 -0.325203081016 1.007825032230 H -4.474890933972 -5.089793032941 -1.292448991749 1.007825032230 H -10.241578445930 -0.542747432332 0.385995897926 1.007825032230 H -8.850435799563 -4.909290254760 0.112553326716 1.007825032230 N 2.022105101544 -2.293312703176 -1.400341109748 14.003074004430 C 3.553882758004 -4.159344333806 -0.203574915396 12.000000000000 H 1.339591442916 1.438387334501 -4.347738984891 1.007825032230 C 3.096342928955 4.341446627971 -2.673706073867 12.000000000000 C 3.115424720449 0.123451718792 -1.288008409724 12.000000000000 H 2.463893788391 5.711918392155 -4.071039013918 1.007825032230 C 5.257868601291 -3.563606731835 1.487247984309 12.000000000000 H 6.277360158440 -5.022401553536 2.516864522930 1.007825032230 N 5.721294122886 -1.036702503075 2.244179710295 14.003074004430 C 4.859034706064 0.732565119690 0.481357866445 12.000000000000 H 7.594891771608 -0.793220347707 2.559160104275 1.007825032230 N 1.753463921338 2.014112646894 -2.567256190350 14.003074004430 N 5.438755191515 3.258053897996 1.032990011603 14.003074004430 H 1.809023577871 -2.784742368783 -3.245493691473 1.007825032230 H 5.686960298506 6.769780391869 -0.952586632528 1.007825032230 C 4.801385092475 4.916245103845 -0.974857806708 12.000000000000 H 7.301952563630 3.428977549054 1.439960695811 1.007825032230 H 3.075543787515 -6.121603160200 -0.597465354835 1.007825032230 Nuclear repulsion = 1200.435427368896853 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661297 Total Blocks = 4748 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.148317044480 0.004620705525 0.032389674972 2 0.121446074295 -0.006354822922 -0.040748503477 3 0.041801965566 0.005184821900 -0.010301871421 4 -0.018552057872 -0.007412757732 -0.003583103375 5 -0.040233678254 -0.001445144027 0.015166993723 6 -0.002403524469 -0.001614813293 -0.000886981990 7 -0.009834116835 0.001868403170 0.014604574704 8 0.032329585932 0.014204675450 -0.003825477457 9 0.032050672170 0.005288181343 0.003925390593 10 0.002277961729 -0.012923904364 -0.007214276560 11 -0.013871594325 -0.004909347505 -0.006094574198 12 -0.002413366137 0.006463326039 0.004276648881 13 0.007437012595 -0.004935834451 0.004153711821 14 -0.001486742473 0.002289323469 -0.001344126144 15 0.003831764084 0.016240242070 0.007190553652 16 0.022682940257 0.011552668693 0.015903446919 17 0.005712856187 0.002927705209 0.007326815804 18 0.022167741770 0.001051057395 0.018471116221 19 -0.018361648590 -0.011048602607 -0.027284851144 20 0.000332820577 0.000893232967 0.001763835711 21 -0.020091765889 -0.001814259795 -0.024294623826 22 -0.001583727116 -0.000016578252 -0.001392657709 23 -0.009194022076 0.009447069808 -0.006069313676 24 0.027306688322 0.005657592152 0.016029598158 25 -0.009261110529 -0.001312689773 -0.005211438263 26 0.006767800292 -0.008972138998 0.013380058053 27 -0.006834805844 -0.011252664330 0.000389407036 28 0.005884879695 0.003220308566 0.007998406501 29 -0.001831775975 -0.001283538617 -0.001399778753 30 -0.019563013039 -0.013312203989 -0.019780821218 31 -0.008770164439 -0.002376985883 -0.005155433122 32 0.000545096847 0.000066949222 0.001622434703 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:38:08 2023 Module time: user time = 80.01 seconds = 1.33 minutes system time = 1.97 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 3964.22 seconds = 66.07 minutes system time = 87.57 seconds = 1.46 minutes total time = 394 seconds = 6.57 minutes Psi4 stopped on: Monday, 04 September 2023 02:38PM Psi4 wall time for execution: 0:00:25.95 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.626712546820424, 0.8495406272460736, 0.7367558884414671, -6.8422620530197795, 0.9132013307878544, 1.6142172377279134, -7.608311105549825, -3.2656329968032716, 0.2302899740691022, -8.708284388924564, -1.1122043702632454, 1.379143099190179, -5.293970705160451, -3.3383264653784677, -0.6303177042534591, -7.5257643825967415, 2.4996724156169967, 2.7403852269656, -1.3719019248709374, 2.703323854731488, -0.09038842656039973, -2.5454426865024105, 2.5153237116285894, 1.3946101854713275, -3.6426913555036395, -1.211623673971055, -0.7226453252157895, -3.249769883945402, 4.245492821803377, 1.7511982285274263, -1.854552050108831, -1.7370668243492164, -0.3252030810157122, -4.474890933971785, -5.0897930329405705, -1.2924489917485948, -10.241578445929827, -0.5427474323315147, 0.3859958979264152, -8.85043579956298, -4.909290254759699, 0.11255332671625086, 2.0221051015442946, -2.293312703175942, -1.4003411097482, 3.5538827580043435, -4.159344333805979, -0.20357491539588293, 1.3395914429161428, 1.4383873345009903, -4.3477389848907215, 3.0963429289551487, 4.341446627970808, -2.6737060738674723, 3.115424720449396, 0.12345171879155932, -1.288008409723819, 2.4638937883909082, 5.711918392155008, -4.071039013918096, 5.257868601290673, -3.5636067318349136, 1.4872479843088184, 6.277360158440377, -5.0224015535364614, 2.516864522929548, 5.721294122885878, -1.0367025030748762, 2.2441797102953034, 4.859034706063857, 0.7325651196900559, 0.48135786644531675, 7.5948917716075055, -0.7932203477069956, 2.559160104274767, 1.753463921338002, 2.0141126468937776, -2.5672561903498967, 5.438755191514722, 3.258053897996301, 1.0329900116026187, 1.8090235778706447, -2.7847423687828914, -3.24549369147315, 5.686960298505694, 6.769780391869114, -0.9525866325277821, 4.801385092475121, 4.916245103844726, -0.974857806707998, 7.301952563630406, 3.428977549053936, 1.4399606958107165, 3.075543787514609, -6.12160316020011, -0.5974653548352579], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:38:08 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.626712546820 0.849540627246 0.736755888441 12.000000000000 C -6.842262053020 0.913201330788 1.614217237728 12.000000000000 C -7.608311105550 -3.265632996803 0.230289974069 12.000000000000 N -8.708284388925 -1.112204370263 1.379143099190 14.003074004430 C -5.293970705160 -3.338326465378 -0.630317704253 12.000000000000 H -7.525764382597 2.499672415617 2.740385226966 1.007825032230 H -1.371901924871 2.703323854731 -0.090388426560 1.007825032230 N -2.545442686502 2.515323711629 1.394610185471 14.003074004430 N -3.642691355504 -1.211623673971 -0.722645325216 14.003074004430 H -3.249769883945 4.245492821803 1.751198228527 1.007825032230 H -1.854552050109 -1.737066824349 -0.325203081016 1.007825032230 H -4.474890933972 -5.089793032941 -1.292448991749 1.007825032230 H -10.241578445930 -0.542747432332 0.385995897926 1.007825032230 H -8.850435799563 -4.909290254760 0.112553326716 1.007825032230 Gh(N) 2.022105101544 -2.293312703176 -1.400341109748 14.003074004430 Gh(C) 3.553882758004 -4.159344333806 -0.203574915396 12.000000000000 Gh(H) 1.339591442916 1.438387334501 -4.347738984891 1.007825032230 Gh(C) 3.096342928955 4.341446627971 -2.673706073867 12.000000000000 Gh(C) 3.115424720449 0.123451718792 -1.288008409724 12.000000000000 Gh(H) 2.463893788391 5.711918392155 -4.071039013918 1.007825032230 Gh(C) 5.257868601291 -3.563606731835 1.487247984309 12.000000000000 Gh(H) 6.277360158440 -5.022401553536 2.516864522930 1.007825032230 Gh(N) 5.721294122886 -1.036702503075 2.244179710295 14.003074004430 Gh(C) 4.859034706064 0.732565119690 0.481357866445 12.000000000000 Gh(H) 7.594891771608 -0.793220347707 2.559160104275 1.007825032230 Gh(N) 1.753463921338 2.014112646894 -2.567256190350 14.003074004430 Gh(N) 5.438755191515 3.258053897996 1.032990011603 14.003074004430 Gh(H) 1.809023577871 -2.784742368783 -3.245493691473 1.007825032230 Gh(H) 5.686960298506 6.769780391869 -0.952586632528 1.007825032230 Gh(C) 4.801385092475 4.916245103845 -0.974857806708 12.000000000000 Gh(H) 7.301952563630 3.428977549054 1.439960695811 1.007825032230 Gh(H) 3.075543787515 -6.121603160200 -0.597465354835 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02736 B = 0.00914 C = 0.00773 [cm^-1] Rotational constants: A = 820.20437 B = 274.15732 C = 231.80122 [MHz] Nuclear repulsion = 297.404788614526126 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661297 Total Blocks = 4748 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.943 GiB; user supplied 2.455 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2513 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.5205 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.133 [GiB]. Minimum eigenvalue in the overlap matrix is 9.7426862039E-04. Reciprocal condition number of the overlap matrix is 1.6770370763E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.58864610937684 -3.20589e+02 0.00000e+00 @DF-RKS iter 1: -320.38823774043055 2.00408e-01 3.00967e-03 DIIS/ADIIS @DF-RKS iter 2: -320.20960136793406 1.78636e-01 3.61662e-03 DIIS/ADIIS @DF-RKS iter 3: -320.84576376622277 -6.36162e-01 2.90081e-04 DIIS/ADIIS @DF-RKS iter 4: -320.84837388628546 -2.61012e-03 1.62238e-04 DIIS/ADIIS @DF-RKS iter 5: -320.84940195062973 -1.02806e-03 5.38522e-05 DIIS @DF-RKS iter 6: -320.84950916561502 -1.07215e-04 2.39486e-05 DIIS @DF-RKS iter 7: -320.84953805093528 -2.88853e-05 2.86373e-06 DIIS @DF-RKS iter 8: -320.84953842318453 -3.72249e-07 9.59584e-07 DIIS @DF-RKS iter 9: -320.84953846444768 -4.12631e-08 2.90456e-07 DIIS @DF-RKS iter 10: -320.84953846829984 -3.85216e-09 4.74001e-08 DIIS @DF-RKS iter 11: -320.84953846841432 -1.14483e-10 2.51456e-08 DIIS @DF-RKS iter 12: -320.84953846844405 -2.97291e-11 6.08991e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000735786 ; deviation = 7.358e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.335894 2A -14.330590 3A -14.325106 4A -10.232083 5A -10.195425 6A -10.191026 7A -10.180854 8A -0.960295 9A -0.901433 10A -0.869482 11A -0.749832 12A -0.700618 13A -0.607162 14A -0.539416 15A -0.512668 16A -0.510208 17A -0.465515 18A -0.454608 19A -0.426399 20A -0.412704 21A -0.383525 22A -0.352708 23A -0.313235 24A -0.287016 25A -0.233326 26A -0.159887 Virtual: 27A 0.017648 28A 0.034556 29A 0.049170 30A 0.072882 31A 0.087189 32A 0.094597 33A 0.104477 34A 0.107408 35A 0.118857 36A 0.135092 37A 0.138349 38A 0.149804 39A 0.156943 40A 0.169865 41A 0.199059 42A 0.211138 43A 0.218104 44A 0.224201 45A 0.234649 46A 0.255219 47A 0.275411 48A 0.285608 49A 0.293148 50A 0.327316 51A 0.331680 52A 0.342025 53A 0.346375 54A 0.351675 55A 0.401319 56A 0.403998 57A 0.407233 58A 0.421308 59A 0.431719 60A 0.437740 61A 0.448293 62A 0.467733 63A 0.468784 64A 0.474352 65A 0.481531 66A 0.499073 67A 0.502996 68A 0.508366 69A 0.519509 70A 0.534326 71A 0.542638 72A 0.550055 73A 0.556274 74A 0.565754 75A 0.584213 76A 0.601415 77A 0.605102 78A 0.611144 79A 0.630326 80A 0.633090 81A 0.643937 82A 0.652620 83A 0.664338 84A 0.672013 85A 0.684883 86A 0.700590 87A 0.707698 88A 0.715266 89A 0.722488 90A 0.736149 91A 0.742788 92A 0.754686 93A 0.767191 94A 0.774466 95A 0.781517 96A 0.797638 97A 0.803296 98A 0.814003 99A 0.830689 100A 0.839887 101A 0.840304 102A 0.858299 103A 0.869565 104A 0.876378 105A 0.910057 106A 0.917923 107A 0.931501 108A 0.939328 109A 0.960511 110A 0.969735 111A 0.984571 112A 0.989845 113A 1.009468 114A 1.013927 115A 1.025321 116A 1.041108 117A 1.052082 118A 1.054229 119A 1.067750 120A 1.079610 121A 1.093867 122A 1.147552 123A 1.163046 124A 1.174130 125A 1.199487 126A 1.251243 127A 1.287367 128A 1.330443 129A 1.373157 130A 1.391703 131A 1.401706 132A 1.408103 133A 1.428944 134A 1.437144 135A 1.459886 136A 1.469983 137A 1.501735 138A 1.529223 139A 1.563722 140A 1.572148 141A 1.582694 142A 1.595252 143A 1.620591 144A 1.626500 145A 1.643352 146A 1.649606 147A 1.671506 148A 1.679446 149A 1.680807 150A 1.698747 151A 1.709690 152A 1.722105 153A 1.744230 154A 1.748691 155A 1.756514 156A 1.759069 157A 1.769569 158A 1.772265 159A 1.787589 160A 1.801168 161A 1.812538 162A 1.829292 163A 1.845901 164A 1.855766 165A 1.861814 166A 1.882212 167A 1.897209 168A 1.913893 169A 1.931420 170A 1.945747 171A 1.947816 172A 1.956360 173A 1.971345 174A 1.973069 175A 1.988086 176A 1.995771 177A 2.005872 178A 2.008939 179A 2.031059 180A 2.032552 181A 2.040660 182A 2.043587 183A 2.051148 184A 2.067372 185A 2.069653 186A 2.087534 187A 2.098602 188A 2.104727 189A 2.108293 190A 2.118208 191A 2.126886 192A 2.132354 193A 2.149015 194A 2.186295 195A 2.198472 196A 2.208555 197A 2.215988 198A 2.227316 199A 2.232511 200A 2.255460 201A 2.267056 202A 2.272705 203A 2.284843 204A 2.320496 205A 2.327862 206A 2.352326 207A 2.368723 208A 2.372731 209A 2.382363 210A 2.391184 211A 2.399977 212A 2.411666 213A 2.414119 214A 2.445108 215A 2.456663 216A 2.470139 217A 2.473114 218A 2.488013 219A 2.502442 220A 2.510801 221A 2.537099 222A 2.544583 223A 2.561088 224A 2.572031 225A 2.577260 226A 2.584975 227A 2.603110 228A 2.620381 229A 2.629148 230A 2.658292 231A 2.670538 232A 2.678979 233A 2.703989 234A 2.711522 235A 2.718470 236A 2.733661 237A 2.755731 238A 2.765162 239A 2.779393 240A 2.793537 241A 2.800142 242A 2.823570 243A 2.864914 244A 2.912151 245A 2.922901 246A 2.934219 247A 2.976664 248A 2.988089 249A 3.001713 250A 3.024295 251A 3.027290 252A 3.069895 253A 3.113423 254A 3.145905 255A 3.161222 256A 3.171435 257A 3.216994 258A 3.235391 259A 3.270931 260A 3.298428 261A 3.317457 262A 3.368299 263A 3.380982 264A 3.437714 265A 3.549601 266A 3.580344 267A 3.656878 268A 3.698915 269A 3.728333 270A 3.742344 271A 3.753761 272A 3.772234 273A 3.830202 274A 3.838492 275A 3.922678 276A 3.990570 277A 4.007986 278A 4.064203 279A 4.104343 280A 4.165760 281A 4.245994 282A 4.290816 283A 4.372460 284A 4.470648 285A 4.488748 286A 4.559387 287A 4.634807 288A 4.666358 289A 4.755915 290A 4.805779 291A 4.821776 292A 4.861112 293A 5.175492 294A 5.186955 295A 5.527890 296A 5.592244 297A 5.619374 298A 5.728745 299A 5.799961 300A 5.844692 301A 5.881336 302A 5.954886 303A 6.000603 304A 18.118908 305A 18.147138 306A 18.208862 307A 18.630057 308A 18.696877 309A 18.762522 310A 25.232467 311A 25.264741 312A 25.311667 313A 25.349552 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.84953846844405 => Energetics <= Nuclear Repulsion Energy = 297.4047886145261259 One-Electron Energy = -1022.9607481177571344 Two-Electron Energy = 441.2717237491867763 DFT Exchange-Correlation Energy = -36.5577924743998821 Empirical Dispersion Energy = -0.0075102400000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8495384684440523 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.2937301 -288.0713609 0.2223692 Dipole Y : 30.9340602 -30.5372438 0.3968164 Dipole Z : -29.7853363 29.3455203 -0.4398160 Magnitude : 0.6327318 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:38:23 2023 Module time: user time = 145.74 seconds = 2.43 minutes system time = 2.81 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 4111.48 seconds = 68.52 minutes system time = 90.43 seconds = 1.51 minutes total time = 409 seconds = 6.82 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:38:23 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.626712546820 0.849540627246 0.736755888441 12.000000000000 C -6.842262053020 0.913201330788 1.614217237728 12.000000000000 C -7.608311105550 -3.265632996803 0.230289974069 12.000000000000 N -8.708284388925 -1.112204370263 1.379143099190 14.003074004430 C -5.293970705160 -3.338326465378 -0.630317704253 12.000000000000 H -7.525764382597 2.499672415617 2.740385226966 1.007825032230 H -1.371901924871 2.703323854731 -0.090388426560 1.007825032230 N -2.545442686502 2.515323711629 1.394610185471 14.003074004430 N -3.642691355504 -1.211623673971 -0.722645325216 14.003074004430 H -3.249769883945 4.245492821803 1.751198228527 1.007825032230 H -1.854552050109 -1.737066824349 -0.325203081016 1.007825032230 H -4.474890933972 -5.089793032941 -1.292448991749 1.007825032230 H -10.241578445930 -0.542747432332 0.385995897926 1.007825032230 H -8.850435799563 -4.909290254760 0.112553326716 1.007825032230 Gh(N) 2.022105101544 -2.293312703176 -1.400341109748 14.003074004430 Gh(C) 3.553882758004 -4.159344333806 -0.203574915396 12.000000000000 Gh(H) 1.339591442916 1.438387334501 -4.347738984891 1.007825032230 Gh(C) 3.096342928955 4.341446627971 -2.673706073867 12.000000000000 Gh(C) 3.115424720449 0.123451718792 -1.288008409724 12.000000000000 Gh(H) 2.463893788391 5.711918392155 -4.071039013918 1.007825032230 Gh(C) 5.257868601291 -3.563606731835 1.487247984309 12.000000000000 Gh(H) 6.277360158440 -5.022401553536 2.516864522930 1.007825032230 Gh(N) 5.721294122886 -1.036702503075 2.244179710295 14.003074004430 Gh(C) 4.859034706064 0.732565119690 0.481357866445 12.000000000000 Gh(H) 7.594891771608 -0.793220347707 2.559160104275 1.007825032230 Gh(N) 1.753463921338 2.014112646894 -2.567256190350 14.003074004430 Gh(N) 5.438755191515 3.258053897996 1.032990011603 14.003074004430 Gh(H) 1.809023577871 -2.784742368783 -3.245493691473 1.007825032230 Gh(H) 5.686960298506 6.769780391869 -0.952586632528 1.007825032230 Gh(C) 4.801385092475 4.916245103845 -0.974857806708 12.000000000000 Gh(H) 7.301952563630 3.428977549054 1.439960695811 1.007825032230 Gh(H) 3.075543787515 -6.121603160200 -0.597465354835 1.007825032230 Nuclear repulsion = 297.404788614526126 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661297 Total Blocks = 4748 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.145446347773 0.006216060620 0.032476938330 2 0.120947663488 -0.005124420950 -0.040440606560 3 0.040808744684 0.003782508057 -0.010528245496 4 -0.020519615711 -0.008388399874 -0.002902282199 5 -0.038580478205 0.003327954259 0.015522416686 6 -0.002420206000 -0.001790699144 -0.000303638256 7 -0.005944739477 -0.001156706238 0.013376039233 8 0.027537949308 0.014831135111 -0.003515218414 9 0.026234151404 0.003742626434 0.006164212347 10 0.001249369213 -0.013430138873 -0.006526419008 11 -0.008841695948 -0.004712165944 -0.009586032058 12 -0.001970348621 0.005896674087 0.004470201785 13 0.007455832936 -0.005068187278 0.003374155734 14 -0.001928115906 0.001979518809 -0.001194929538 15 0.000290546070 -0.000101336440 0.000099208462 16 0.000031312596 -0.000030715701 0.000011416502 17 0.000259117656 0.000054018498 -0.000135273477 18 0.000033515139 0.000025097265 0.000004330390 19 0.000217801982 -0.000118808447 -0.000198654345 20 0.000009309739 0.000001757649 -0.000010148046 21 0.000012690570 -0.000000271406 0.000012785934 22 -0.000001224603 -0.000002976736 0.000000607804 23 0.000020584348 -0.000013316622 0.000009254332 24 0.000068251996 -0.000024851355 -0.000045178150 25 0.000000282260 0.000000462125 -0.000000740166 26 0.000173612522 0.000124497211 -0.000068020631 27 0.000016850707 0.000030350638 0.000025353980 28 0.000193216865 -0.000048919829 -0.000065468925 29 -0.000003601550 0.000005524694 0.000005332588 30 0.000061853036 0.000004333479 -0.000034187272 31 0.000000950941 -0.000000458989 0.000000213635 32 0.000004449779 -0.000003740755 -0.000002966605 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:38:31 2023 Module time: user time = 77.50 seconds = 1.29 minutes system time = 1.60 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 4189.29 seconds = 69.82 minutes system time = 92.03 seconds = 1.53 minutes total time = 417 seconds = 6.95 minutes Psi4 stopped on: Monday, 04 September 2023 02:38PM Psi4 wall time for execution: 0:00:22.73 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.626712546820424, 0.8495406272460736, 0.7367558884414671, -6.8422620530197795, 0.9132013307878544, 1.6142172377279134, -7.608311105549825, -3.2656329968032716, 0.2302899740691022, -8.708284388924564, -1.1122043702632454, 1.379143099190179, -5.293970705160451, -3.3383264653784677, -0.6303177042534591, -7.5257643825967415, 2.4996724156169967, 2.7403852269656, -1.3719019248709374, 2.703323854731488, -0.09038842656039973, -2.5454426865024105, 2.5153237116285894, 1.3946101854713275, -3.6426913555036395, -1.211623673971055, -0.7226453252157895, -3.249769883945402, 4.245492821803377, 1.7511982285274263, -1.854552050108831, -1.7370668243492164, -0.3252030810157122, -4.474890933971785, -5.0897930329405705, -1.2924489917485948, -10.241578445929827, -0.5427474323315147, 0.3859958979264152, -8.85043579956298, -4.909290254759699, 0.11255332671625086, 2.0221051015442946, -2.293312703175942, -1.4003411097482, 3.5538827580043435, -4.159344333805979, -0.20357491539588293, 1.3395914429161428, 1.4383873345009903, -4.3477389848907215, 3.0963429289551487, 4.341446627970808, -2.6737060738674723, 3.115424720449396, 0.12345171879155932, -1.288008409723819, 2.4638937883909082, 5.711918392155008, -4.071039013918096, 5.257868601290673, -3.5636067318349136, 1.4872479843088184, 6.277360158440377, -5.0224015535364614, 2.516864522929548, 5.721294122885878, -1.0367025030748762, 2.2441797102953034, 4.859034706063857, 0.7325651196900559, 0.48135786644531675, 7.5948917716075055, -0.7932203477069956, 2.559160104274767, 1.753463921338002, 2.0141126468937776, -2.5672561903498967, 5.438755191514722, 3.258053897996301, 1.0329900116026187, 1.8090235778706447, -2.7847423687828914, -3.24549369147315, 5.686960298505694, 6.769780391869114, -0.9525866325277821, 4.801385092475121, 4.916245103844726, -0.974857806707998, 7.301952563630406, 3.428977549053936, 1.4399606958107165, 3.075543787514609, -6.12160316020011, -0.5974653548352579], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:38:31 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.626712546820 0.849540627246 0.736755888441 12.000000000000 Gh(C) -6.842262053020 0.913201330788 1.614217237728 12.000000000000 Gh(C) -7.608311105550 -3.265632996803 0.230289974069 12.000000000000 Gh(N) -8.708284388925 -1.112204370263 1.379143099190 14.003074004430 Gh(C) -5.293970705160 -3.338326465378 -0.630317704253 12.000000000000 Gh(H) -7.525764382597 2.499672415617 2.740385226966 1.007825032230 Gh(H) -1.371901924871 2.703323854731 -0.090388426560 1.007825032230 Gh(N) -2.545442686502 2.515323711629 1.394610185471 14.003074004430 Gh(N) -3.642691355504 -1.211623673971 -0.722645325216 14.003074004430 Gh(H) -3.249769883945 4.245492821803 1.751198228527 1.007825032230 Gh(H) -1.854552050109 -1.737066824349 -0.325203081016 1.007825032230 Gh(H) -4.474890933972 -5.089793032941 -1.292448991749 1.007825032230 Gh(H) -10.241578445930 -0.542747432332 0.385995897926 1.007825032230 Gh(H) -8.850435799563 -4.909290254760 0.112553326716 1.007825032230 N 2.022105101544 -2.293312703176 -1.400341109748 14.003074004430 C 3.553882758004 -4.159344333806 -0.203574915396 12.000000000000 H 1.339591442916 1.438387334501 -4.347738984891 1.007825032230 C 3.096342928955 4.341446627971 -2.673706073867 12.000000000000 C 3.115424720449 0.123451718792 -1.288008409724 12.000000000000 H 2.463893788391 5.711918392155 -4.071039013918 1.007825032230 C 5.257868601291 -3.563606731835 1.487247984309 12.000000000000 H 6.277360158440 -5.022401553536 2.516864522930 1.007825032230 N 5.721294122886 -1.036702503075 2.244179710295 14.003074004430 C 4.859034706064 0.732565119690 0.481357866445 12.000000000000 H 7.594891771608 -0.793220347707 2.559160104275 1.007825032230 N 1.753463921338 2.014112646894 -2.567256190350 14.003074004430 N 5.438755191515 3.258053897996 1.032990011603 14.003074004430 H 1.809023577871 -2.784742368783 -3.245493691473 1.007825032230 H 5.686960298506 6.769780391869 -0.952586632528 1.007825032230 C 4.801385092475 4.916245103845 -0.974857806708 12.000000000000 H 7.301952563630 3.428977549054 1.439960695811 1.007825032230 H 3.075543787515 -6.121603160200 -0.597465354835 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02736 B = 0.00914 C = 0.00773 [cm^-1] Rotational constants: A = 820.20437 B = 274.15732 C = 231.80122 [MHz] Nuclear repulsion = 526.066395406225070 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661297 Total Blocks = 4748 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.943 GiB; user supplied 2.455 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2513 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.5205 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.133 [GiB]. Minimum eigenvalue in the overlap matrix is 9.7426862039E-04. Reciprocal condition number of the overlap matrix is 1.6770370763E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.48977308505062 -4.52490e+02 0.00000e+00 @DF-RKS iter 1: -451.85082507340940 6.38948e-01 3.25148e-03 DIIS/ADIIS @DF-RKS iter 2: -451.60520096261956 2.45624e-01 4.04683e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39694237214326 -7.91741e-01 4.00714e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40274026377057 -5.79789e-03 1.90144e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40432155043317 -1.58129e-03 5.60559e-05 DIIS @DF-RKS iter 6: -452.40439325634486 -7.17059e-05 3.93106e-05 DIIS @DF-RKS iter 7: -452.40447459408216 -8.13377e-05 4.19490e-06 DIIS @DF-RKS iter 8: -452.40447529995225 -7.05870e-07 1.88828e-06 DIIS @DF-RKS iter 9: -452.40447546165268 -1.61700e-07 3.49820e-07 DIIS @DF-RKS iter 10: -452.40447546670487 -5.05219e-09 1.55814e-07 DIIS @DF-RKS iter 11: -452.40447546777023 -1.06536e-09 6.79314e-08 DIIS @DF-RKS iter 12: -452.40447546800772 -2.37492e-10 1.19999e-08 DIIS @DF-RKS iter 13: -452.40447546801619 -8.46967e-12 4.05967e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000180728 ; deviation = 1.807e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339912 2A -14.339474 3A -14.339187 4A -14.337988 5A -10.223010 6A -10.219470 7A -10.203187 8A -10.201491 9A -10.201447 10A -10.200408 11A -0.991125 12A -0.936279 13A -0.931730 14A -0.879160 15A -0.767067 16A -0.715120 17A -0.692176 18A -0.639218 19A -0.563582 20A -0.550192 21A -0.532532 22A -0.510149 23A -0.482070 24A -0.476924 25A -0.454561 26A -0.445932 27A -0.421920 28A -0.411305 29A -0.363733 30A -0.361379 31A -0.356207 32A -0.348621 33A -0.293357 34A -0.264962 35A -0.185860 36A -0.133291 Virtual: 37A 0.008382 38A 0.037541 39A 0.050861 40A 0.060697 41A 0.062620 42A 0.081008 43A 0.094570 44A 0.103069 45A 0.112527 46A 0.122668 47A 0.126753 48A 0.129261 49A 0.142019 50A 0.164269 51A 0.181369 52A 0.187170 53A 0.205096 54A 0.226747 55A 0.237077 56A 0.245106 57A 0.250608 58A 0.269087 59A 0.292827 60A 0.296950 61A 0.304167 62A 0.315862 63A 0.341526 64A 0.347547 65A 0.381692 66A 0.385872 67A 0.404945 68A 0.408807 69A 0.413482 70A 0.417714 71A 0.436825 72A 0.441338 73A 0.456947 74A 0.464167 75A 0.472730 76A 0.478904 77A 0.489881 78A 0.497604 79A 0.509304 80A 0.515878 81A 0.521646 82A 0.530729 83A 0.539068 84A 0.554680 85A 0.559617 86A 0.569940 87A 0.581239 88A 0.586761 89A 0.593042 90A 0.603242 91A 0.614628 92A 0.622941 93A 0.625038 94A 0.632523 95A 0.639329 96A 0.654071 97A 0.665499 98A 0.671287 99A 0.682780 100A 0.691327 101A 0.696781 102A 0.714542 103A 0.724112 104A 0.730796 105A 0.750017 106A 0.755498 107A 0.760842 108A 0.765659 109A 0.772059 110A 0.795629 111A 0.800304 112A 0.812748 113A 0.836131 114A 0.840876 115A 0.858840 116A 0.868285 117A 0.889315 118A 0.900676 119A 0.921611 120A 0.933040 121A 0.949962 122A 0.958050 123A 0.969737 124A 0.986222 125A 0.999413 126A 1.006191 127A 1.013141 128A 1.027390 129A 1.035514 130A 1.044860 131A 1.057881 132A 1.059467 133A 1.071262 134A 1.081922 135A 1.090515 136A 1.102794 137A 1.144721 138A 1.149923 139A 1.163422 140A 1.185342 141A 1.261572 142A 1.276906 143A 1.305610 144A 1.328364 145A 1.340993 146A 1.404466 147A 1.413249 148A 1.418904 149A 1.428294 150A 1.439895 151A 1.446815 152A 1.454227 153A 1.500964 154A 1.507848 155A 1.546736 156A 1.558087 157A 1.569222 158A 1.576139 159A 1.591162 160A 1.596312 161A 1.617698 162A 1.628857 163A 1.646410 164A 1.648087 165A 1.651205 166A 1.655312 167A 1.669900 168A 1.677244 169A 1.679080 170A 1.697997 171A 1.709734 172A 1.722022 173A 1.734208 174A 1.743280 175A 1.759113 176A 1.761701 177A 1.780088 178A 1.781660 179A 1.788476 180A 1.803304 181A 1.812718 182A 1.841150 183A 1.846024 184A 1.858280 185A 1.866344 186A 1.878194 187A 1.901961 188A 1.931550 189A 1.938055 190A 1.950860 191A 1.956575 192A 1.962948 193A 1.971517 194A 1.980159 195A 1.985155 196A 1.997517 197A 2.007104 198A 2.013711 199A 2.020733 200A 2.040280 201A 2.063334 202A 2.074078 203A 2.082779 204A 2.090078 205A 2.100281 206A 2.106568 207A 2.118228 208A 2.126944 209A 2.140134 210A 2.145401 211A 2.156018 212A 2.175805 213A 2.183745 214A 2.201887 215A 2.210357 216A 2.227301 217A 2.236199 218A 2.248280 219A 2.270066 220A 2.282524 221A 2.306682 222A 2.316261 223A 2.341998 224A 2.360947 225A 2.367958 226A 2.377204 227A 2.393795 228A 2.400480 229A 2.404679 230A 2.412204 231A 2.427384 232A 2.446780 233A 2.454341 234A 2.466647 235A 2.470594 236A 2.479674 237A 2.492825 238A 2.509931 239A 2.530324 240A 2.536764 241A 2.547171 242A 2.563161 243A 2.570300 244A 2.592683 245A 2.618280 246A 2.635718 247A 2.645205 248A 2.658881 249A 2.665682 250A 2.680917 251A 2.711051 252A 2.743285 253A 2.764573 254A 2.769240 255A 2.786402 256A 2.797260 257A 2.804427 258A 2.882224 259A 2.903681 260A 2.920291 261A 2.922843 262A 2.929729 263A 2.950423 264A 2.963201 265A 2.981432 266A 3.008578 267A 3.017957 268A 3.038200 269A 3.110128 270A 3.142272 271A 3.212552 272A 3.298612 273A 3.329392 274A 3.371827 275A 3.375229 276A 3.420377 277A 3.432894 278A 3.580607 279A 3.624940 280A 3.626059 281A 3.652196 282A 3.712169 283A 3.736607 284A 3.755246 285A 3.830242 286A 3.877619 287A 3.922227 288A 4.023899 289A 4.116201 290A 4.157543 291A 4.289158 292A 4.362125 293A 4.392392 294A 4.527553 295A 4.631889 296A 4.772509 297A 4.797275 298A 4.851828 299A 5.307383 300A 5.529932 301A 5.657660 302A 5.827713 303A 5.881129 304A 5.903565 305A 6.002726 306A 6.090240 307A 18.108751 308A 18.156112 309A 18.577734 310A 18.691533 311A 25.233907 312A 25.301787 313A 25.361475 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40447546801619 => Energetics <= Nuclear Repulsion Energy = 526.0663954062250696 One-Electron Energy = -1655.4356290952891868 Two-Electron Energy = 728.2648898737380705 DFT Exchange-Correlation Energy = -51.2882556826901492 Empirical Dispersion Energy = -0.0118759700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4044754680160736 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.0703689 288.2021786 1.1318097 Dipole Y : -30.7517205 30.5667006 -0.1850198 Dipole Z : 29.7216271 -30.5605795 -0.8389525 Magnitude : 1.4209387 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:38:46 2023 Module time: user time = 155.13 seconds = 2.59 minutes system time = 3.23 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 4345.61 seconds = 72.43 minutes system time = 95.30 seconds = 1.59 minutes total time = 432 seconds = 7.20 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:38:46 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.626712546820 0.849540627246 0.736755888441 12.000000000000 Gh(C) -6.842262053020 0.913201330788 1.614217237728 12.000000000000 Gh(C) -7.608311105550 -3.265632996803 0.230289974069 12.000000000000 Gh(N) -8.708284388925 -1.112204370263 1.379143099190 14.003074004430 Gh(C) -5.293970705160 -3.338326465378 -0.630317704253 12.000000000000 Gh(H) -7.525764382597 2.499672415617 2.740385226966 1.007825032230 Gh(H) -1.371901924871 2.703323854731 -0.090388426560 1.007825032230 Gh(N) -2.545442686502 2.515323711629 1.394610185471 14.003074004430 Gh(N) -3.642691355504 -1.211623673971 -0.722645325216 14.003074004430 Gh(H) -3.249769883945 4.245492821803 1.751198228527 1.007825032230 Gh(H) -1.854552050109 -1.737066824349 -0.325203081016 1.007825032230 Gh(H) -4.474890933972 -5.089793032941 -1.292448991749 1.007825032230 Gh(H) -10.241578445930 -0.542747432332 0.385995897926 1.007825032230 Gh(H) -8.850435799563 -4.909290254760 0.112553326716 1.007825032230 N 2.022105101544 -2.293312703176 -1.400341109748 14.003074004430 C 3.553882758004 -4.159344333806 -0.203574915396 12.000000000000 H 1.339591442916 1.438387334501 -4.347738984891 1.007825032230 C 3.096342928955 4.341446627971 -2.673706073867 12.000000000000 C 3.115424720449 0.123451718792 -1.288008409724 12.000000000000 H 2.463893788391 5.711918392155 -4.071039013918 1.007825032230 C 5.257868601291 -3.563606731835 1.487247984309 12.000000000000 H 6.277360158440 -5.022401553536 2.516864522930 1.007825032230 N 5.721294122886 -1.036702503075 2.244179710295 14.003074004430 C 4.859034706064 0.732565119690 0.481357866445 12.000000000000 H 7.594891771608 -0.793220347707 2.559160104275 1.007825032230 N 1.753463921338 2.014112646894 -2.567256190350 14.003074004430 N 5.438755191515 3.258053897996 1.032990011603 14.003074004430 H 1.809023577871 -2.784742368783 -3.245493691473 1.007825032230 H 5.686960298506 6.769780391869 -0.952586632528 1.007825032230 C 4.801385092475 4.916245103845 -0.974857806708 12.000000000000 H 7.301952563630 3.428977549054 1.439960695811 1.007825032230 H 3.075543787515 -6.121603160200 -0.597465354835 1.007825032230 Nuclear repulsion = 526.066395406225070 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661297 Total Blocks = 4748 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000086923818 0.000030099613 -0.000065580968 2 -0.000019951135 -0.000002375596 0.000030922986 3 -0.000015542806 -0.000003799213 0.000009278500 4 0.000002917684 -0.000000959085 -0.000002183944 5 -0.000038238138 0.000006136074 -0.000018370491 6 0.000001985941 0.000001753350 -0.000000699046 7 -0.000343237647 0.000307683416 0.000390573530 8 -0.000085640835 -0.000122101846 0.000217306862 9 -0.000211985727 0.000034323882 -0.000113675084 10 -0.000044385105 0.000005895026 0.000029137182 11 -0.000414368419 0.000040025392 0.000815078242 12 -0.000060500042 -0.000026412729 0.000013006938 13 -0.000000235232 -0.000000170223 0.000000021155 14 0.000000089412 -0.000000089057 -0.000000277894 15 0.002596921061 0.015980398935 0.007228398421 16 0.024584216176 0.009362729607 0.017492994954 17 0.004684251079 0.002770811254 0.007369668313 18 0.024054302616 0.003558902108 0.017954624756 19 -0.014884507284 -0.010616509564 -0.026830369471 20 0.000318843984 0.000680239428 0.001741657056 21 -0.020854486096 -0.000925068956 -0.024360994249 22 -0.001628418021 0.000077337375 -0.001583638238 23 -0.009102822697 0.009573379448 -0.008765968993 24 0.026851514159 0.006026299365 0.018782230868 25 -0.009720678404 -0.001225442306 -0.004663633726 26 0.005905231024 -0.009089864066 0.012098507476 27 -0.006385738326 -0.012331469591 -0.002005539904 28 0.005713028329 0.003287453602 0.007487347682 29 -0.001825831530 -0.001402350867 -0.001487688122 30 -0.020265155340 -0.014101819737 -0.018708864753 31 -0.009187236975 -0.002198267325 -0.004658286719 32 0.000464556739 0.000285351192 0.001614917694 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:38:55 2023 Module time: user time = 79.77 seconds = 1.33 minutes system time = 1.64 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 4425.66 seconds = 73.76 minutes system time = 96.96 seconds = 1.62 minutes total time = 441 seconds = 7.35 minutes Psi4 stopped on: Monday, 04 September 2023 02:38PM Psi4 wall time for execution: 0:00:23.80 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.246860726733 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.259782250433 -0.012921523700 -8.108378537543 -0.012921523700 -8.108378537543 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.62671255 0.84954063 0.73675589 6.000000 12.000000 -6.84226205 0.91320133 1.61421724 6.000000 12.000000 -7.60831111 -3.26563300 0.23028997 7.000000 14.003074 -8.70828439 -1.11220437 1.37914310 6.000000 12.000000 -5.29397071 -3.33832647 -0.63031770 1.000000 1.007825 -7.52576438 2.49967242 2.74038523 1.000000 1.007825 -1.37190192 2.70332385 -0.09038843 7.000000 14.003074 -2.54544269 2.51532371 1.39461019 7.000000 14.003074 -3.64269136 -1.21162367 -0.72264533 1.000000 1.007825 -3.24976988 4.24549282 1.75119823 1.000000 1.007825 -1.85455205 -1.73706682 -0.32520308 1.000000 1.007825 -4.47489093 -5.08979303 -1.29244899 1.000000 1.007825 -10.24157845 -0.54274743 0.38599590 1.000000 1.007825 -8.85043580 -4.90929025 0.11255333 7.000000 14.003074 2.02210510 -2.29331270 -1.40034111 6.000000 12.000000 3.55388276 -4.15934433 -0.20357492 1.000000 1.007825 1.33959144 1.43838733 -4.34773898 6.000000 12.000000 3.09634293 4.34144663 -2.67370607 6.000000 12.000000 3.11542472 0.12345172 -1.28800841 1.000000 1.007825 2.46389379 5.71191839 -4.07103901 6.000000 12.000000 5.25786860 -3.56360673 1.48724798 1.000000 1.007825 6.27736016 -5.02240155 2.51686452 7.000000 14.003074 5.72129412 -1.03670250 2.24417971 6.000000 12.000000 4.85903471 0.73256512 0.48135787 1.000000 1.007825 7.59489177 -0.79322035 2.55916010 7.000000 14.003074 1.75346392 2.01411265 -2.56725619 7.000000 14.003074 5.43875519 3.25805390 1.03299001 1.000000 1.007825 1.80902358 -2.78474237 -3.24549369 1.000000 1.007825 5.68696030 6.76978039 -0.95258663 6.000000 12.000000 4.80138509 4.91624510 -0.97485781 1.000000 1.007825 7.30195256 3.42897755 1.43996070 1.000000 1.007825 3.07554379 -6.12160316 -0.59746535 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.626713 -2.448351 Y(1) = 0.849541 0.449558 Z(1) = 0.736756 0.389874 X(2) = -6.842262 -3.620769 Y(2) = 0.913201 0.483245 Z(2) = 1.614217 0.854207 X(3) = -7.608311 -4.026145 Y(3) = -3.265633 -1.728099 Z(3) = 0.230290 0.121864 X(4) = -8.708284 -4.608226 Y(4) = -1.112204 -0.588553 Z(4) = 1.379143 0.729811 X(5) = -5.293971 -2.801449 Y(5) = -3.338326 -1.766566 Z(5) = -0.630318 -0.333550 X(6) = -7.525764 -3.982463 Y(6) = 2.499672 1.322770 Z(6) = 2.740385 1.450149 X(7) = -1.371902 -0.725979 Y(7) = 2.703324 1.430537 Z(7) = -0.090388 -0.047831 X(8) = -2.545443 -1.346990 Y(8) = 2.515324 1.331052 Z(8) = 1.394610 0.737996 X(9) = -3.642691 -1.927629 Y(9) = -1.211624 -0.641164 Z(9) = -0.722645 -0.382407 X(10) = -3.249770 -1.719704 Y(10) = 4.245493 2.246618 Z(10) = 1.751198 0.926694 X(11) = -1.854552 -0.981387 Y(11) = -1.737067 -0.919216 Z(11) = -0.325203 -0.172090 X(12) = -4.474891 -2.368010 Y(12) = -5.089793 -2.693402 Z(12) = -1.292449 -0.683935 X(13) = -10.241578 -5.419610 Y(13) = -0.542747 -0.287210 Z(13) = 0.385996 0.204260 X(14) = -8.850436 -4.683449 Y(14) = -4.909290 -2.597885 Z(14) = 0.112553 0.059561 X(15) = 2.022105 1.070052 Y(15) = -2.293313 -1.213569 Z(15) = -1.400341 -0.741029 X(16) = 3.553883 1.880634 Y(16) = -4.159344 -2.201030 Z(16) = -0.203575 -0.107727 X(17) = 1.339591 0.708881 Y(17) = 1.438387 0.761162 Z(17) = -4.347739 -2.300724 X(18) = 3.096343 1.638514 Y(18) = 4.341447 2.297395 Z(18) = -2.673706 -1.414864 X(19) = 3.115425 1.648612 Y(19) = 0.123452 0.065328 Z(19) = -1.288008 -0.681585 X(20) = 2.463894 1.303836 Y(20) = 5.711918 3.022617 Z(20) = -4.071039 -2.154301 X(21) = 5.257869 2.782344 Y(21) = -3.563607 -1.885779 Z(21) = 1.487248 0.787018 X(22) = 6.277360 3.321836 Y(22) = -5.022402 -2.657740 Z(22) = 2.516865 1.331867 X(23) = 5.721294 3.027578 Y(23) = -1.036703 -0.548599 Z(23) = 2.244180 1.187569 X(24) = 4.859035 2.571290 Y(24) = 0.732565 0.387657 Z(24) = 0.481358 0.254724 X(25) = 7.594892 4.019044 Y(25) = -0.793220 -0.419754 Z(25) = 2.559160 1.354249 X(26) = 1.753464 0.927893 Y(26) = 2.014113 1.065823 Z(26) = -2.567256 -1.358533 X(27) = 5.438755 2.878065 Y(27) = 3.258054 1.724088 Z(27) = 1.032990 0.546635 X(28) = 1.809024 0.957294 Y(28) = -2.784742 -1.473622 Z(28) = -3.245494 -1.717441 X(29) = 5.686960 3.009410 Y(29) = 6.769780 3.582414 Z(29) = -0.952587 -0.504087 X(30) = 4.801385 2.540784 Y(30) = 4.916245 2.601565 Z(30) = -0.974858 -0.515873 X(31) = 7.301953 3.864027 Y(31) = 3.428978 1.814537 Z(31) = 1.439961 0.761994 X(32) = 3.075544 1.627508 Y(32) = -6.121603 -3.239413 Z(32) = -0.597465 -0.316165 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.44835 1.22217 0.04014 -2.40821 Y(1) 0.44956 -0.03905 -0.01500 0.43456 Z(1) 0.38987 -0.26622 0.00244 0.39231 X(2) -3.62077 -1.00116 -0.02691 -3.64768 Y(2) 0.48325 0.05320 0.01026 0.49351 Z(2) 0.85421 0.33638 -0.00049 0.85372 X(3) -4.02614 -0.34492 -0.01778 -4.04393 Y(3) -1.72810 -0.04289 -0.00278 -1.73088 Z(3) 0.12186 0.08490 -0.00214 0.11972 X(4) -4.60823 0.15159 -0.00106 -4.60929 Y(4) -0.58855 0.06042 0.00136 -0.58719 Z(4) 0.72981 0.03021 -0.01130 0.71851 X(5) -2.80145 0.33253 0.01362 -2.78782 Y(5) -1.76657 0.01306 -0.01190 -1.77847 Z(5) -0.33355 -0.12364 -0.00273 -0.33628 X(6) -3.98246 0.01973 -0.00420 -3.98666 Y(6) 1.32277 0.01336 0.01603 1.33880 Z(6) 1.45015 0.00713 0.02108 1.47123 X(7) -0.72598 0.07782 0.02715 -0.69883 Y(7) 1.43054 -0.01313 -0.00886 1.42167 Z(7) -0.04783 -0.11548 0.00274 -0.04509 X(8) -1.34699 -0.26990 -0.00694 -1.35393 Y(8) 1.33105 -0.11743 0.01670 1.34776 Z(8) 0.73800 0.03440 -0.01556 0.72244 X(9) -1.92763 -0.27312 -0.00197 -1.92960 Y(9) -0.64116 -0.04307 -0.01329 -0.65445 Z(9) -0.38241 -0.03105 0.00537 -0.37704 X(10) -1.71970 -0.02020 -0.00116 -1.72086 Y(10) 2.24662 0.10640 0.01977 2.26639 Z(10) 0.92669 0.05875 0.00651 0.93320 X(11) -0.98139 0.11051 0.01936 -0.96203 Y(11) -0.91922 0.04133 0.01499 -0.90423 Z(11) -0.17209 0.05286 -0.00462 -0.17671 X(12) -2.36801 0.01926 0.01048 -2.35753 Y(12) -2.69340 -0.05376 -0.01865 -2.71205 Z(12) -0.68393 -0.03509 -0.01528 -0.69922 X(13) -5.41961 -0.06103 -0.01776 -5.43737 Y(13) -0.28721 0.04064 0.00219 -0.28502 Z(13) 0.20426 -0.03454 0.00603 0.21029 X(14) -4.68345 0.01209 -0.00871 -4.69216 Y(14) -2.59788 -0.01891 -0.01027 -2.60816 Z(14) 0.05956 0.01100 0.00434 0.06390 X(15) 1.07005 -0.02845 -0.00366 1.06639 Y(15) -1.21357 -0.13943 -0.02407 -1.23764 Z(15) -0.74103 -0.06050 -0.00677 -0.74780 X(16) 1.88063 -0.19002 -0.00883 1.87180 Y(16) -2.20103 -0.09098 -0.01225 -2.21328 Z(16) -0.10773 -0.13479 0.00038 -0.10735 X(17) 0.70888 -0.04063 -0.01255 0.69633 Y(17) 0.76116 -0.02484 -0.00711 0.75406 Z(17) -2.30072 -0.06597 -0.01857 -2.31929 X(18) 1.63851 -0.18803 -0.01183 1.62669 Y(18) 2.29739 -0.01287 0.01097 2.30836 Z(18) -1.41486 -0.15188 -0.00457 -1.41943 X(19) 1.64861 0.14742 -0.01755 1.63106 Y(19) 0.06533 0.08995 0.00697 0.07230 Z(19) -0.68158 0.23079 0.02720 -0.65438 X(20) 1.30384 -0.00188 -0.00665 1.29718 Y(20) 3.02262 -0.00684 0.00886 3.03148 Z(20) -2.15430 -0.01528 -0.01487 -2.16917 X(21) 2.78234 0.16768 0.00610 2.78844 Y(21) -1.88578 0.01292 -0.01113 -1.89691 Z(21) 0.78702 0.20039 0.00892 0.79594 X(22) 3.32184 0.01283 0.01241 3.33424 Y(22) -2.65774 -0.00023 -0.01186 -2.66960 Z(22) 1.33187 0.01233 0.00865 1.34052 X(23) 3.02758 0.07753 0.01662 3.04420 Y(23) -0.54860 -0.07897 -0.01697 -0.56557 Z(23) 1.18757 0.06055 0.00709 1.19466 X(24) 2.57129 -0.22506 -0.02725 2.54404 Y(24) 0.38766 -0.05008 0.00219 0.38985 Z(24) 0.25472 -0.14257 0.01078 0.26551 X(25) 4.01904 0.07786 0.01622 4.03527 Y(25) -0.41975 0.01059 0.00515 -0.41461 Z(25) 1.35425 0.04104 0.01725 1.37149 X(26) 0.92789 -0.05202 -0.01101 0.91689 Y(26) 1.06582 0.07722 0.01668 1.08250 Z(26) -1.35853 -0.12080 -0.01905 -1.37758 X(27) 2.87807 0.06019 0.01471 2.89277 Y(27) 1.72409 0.10091 0.01962 1.74371 Z(27) 0.54663 0.00615 -0.00261 0.54402 X(28) 0.95729 -0.04177 -0.01751 0.93978 Y(28) -1.47362 -0.02753 -0.00723 -1.48085 Z(28) -1.71744 -0.07058 -0.02001 -1.73745 X(29) 3.00941 0.01507 0.01202 3.02143 Y(29) 3.58241 0.01121 0.01514 3.59755 Z(29) -0.50409 0.01171 0.00064 -0.50345 X(30) 2.54078 0.16347 0.00446 2.54525 Y(30) 2.60156 0.11138 0.01482 2.61638 Z(30) -0.51587 0.16339 0.00195 -0.51392 X(31) 3.86403 0.07395 0.01508 3.87911 Y(31) 1.81454 0.01872 0.00614 1.82067 Z(31) 0.76199 0.04000 0.01498 0.77697 X(32) 1.62751 -0.00381 -0.00502 1.62249 Y(32) -3.23941 -0.00168 -0.01654 -3.25596 Z(32) -0.31617 -0.01351 -0.00773 -0.32389 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 5 -773.25978225 1.78e-02 1.48e-01 2.39e-02 o 7.59e-02 2.55e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.4082060842 0.4345608780 0.3923110215 C -3.6476802615 0.4935091411 0.8537213615 C -4.0439268032 -1.7308791218 0.1197243468 N -4.6092876500 -0.5871895647 0.7185095242 C -2.7878245803 -1.7784677516 -0.3362802268 H -3.9866635817 1.3387986476 1.4712335471 H -0.6988274279 1.4216738870 -0.0450873313 N -1.3539267830 1.3477566767 0.7224379662 N -1.9295995081 -0.6544533975 -0.3770355077 H -1.7208603415 2.2663858648 0.9332032134 H -0.9620290809 -0.9042287464 -0.1767063646 H -2.3575299105 -2.7120479247 -0.6992183061 H -5.4373729158 -0.2850155516 0.2102894187 H -4.6921617215 -2.6081566549 0.0639039638 N 1.0663935182 -1.2376396812 -0.7477987925 C 1.8718031992 -2.2132803507 -0.1073490371 H 0.6963307289 0.7540559576 -2.3192917667 C 1.6266881931 2.3083647915 -1.4194326090 C 1.6310639640 0.0723017224 -0.6543829516 H 1.2971814979 3.0314817872 -2.1691710943 C 2.7884425693 -1.8969051914 0.7959388259 H 3.3342426350 -2.6696026467 1.3405162539 N 3.0441996932 -0.5655728938 1.1946592438 C 2.5440409245 0.3898481801 0.2655067215 H 4.0352658686 -0.4146074729 1.3714944440 N 0.9168851540 1.0825015382 -1.3775844250 N 2.8927724826 1.7437100606 0.5440227513 H 0.9397838111 -1.4808538093 -1.7374484783 H 3.0214335703 3.5975497810 -0.5034508284 C 2.5452465616 2.6163802486 -0.5139224265 H 3.8791117940 1.8206725743 0.7769705159 H 1.6224895664 -3.2559558011 -0.3238933072 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.408206084171 0.434560877971 0.392311021530 C -3.647680261532 0.493509141099 0.853721361505 C -4.043926803211 -1.730879121764 0.119724346764 N -4.609287650002 -0.587189564703 0.718509524234 C -2.787824580265 -1.778467751576 -0.336280226784 H -3.986663581663 1.338798647616 1.471233547131 H -0.698827427868 1.421673887024 -0.045087331321 N -1.353926782975 1.347756676706 0.722437966173 N -1.929599508101 -0.654453397484 -0.377035507685 H -1.720860341496 2.266385864821 0.933203213350 H -0.962029080944 -0.904228746376 -0.176706364601 H -2.357529910475 -2.712047924657 -0.699218306148 H -5.437372915842 -0.285015551565 0.210289418704 H -4.692161721501 -2.608156654889 0.063903963796 N 1.066393518233 -1.237639681217 -0.747798792537 C 1.871803199217 -2.213280350700 -0.107349037103 H 0.696330728890 0.754055957563 -2.319291766745 C 1.626688193150 2.308364791472 -1.419432608954 C 1.631063963952 0.072301722398 -0.654382951554 H 1.297181497855 3.031481787194 -2.169171094260 C 2.788442569325 -1.896905191444 0.795938825865 H 3.334242635021 -2.669602646663 1.340516253855 N 3.044199693158 -0.565572893829 1.194659243766 C 2.544040924466 0.389848180078 0.265506721475 H 4.035265868620 -0.414607472936 1.371494443958 N 0.916885154036 1.082501538236 -1.377584424959 N 2.892772482611 1.743710060641 0.544022751329 H 0.939783811145 -1.480853809336 -1.737448478333 H 3.021433570310 3.597549780965 -0.503450828444 C 2.545246561640 2.616380248563 -0.513922426541 H 3.879111793971 1.820672574294 0.776970515897 H 1.622489566424 -3.255955801135 -0.323893307244 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.550849952744646, 0.821201044204229, 0.7413603866896863, -6.893116687534125, 0.9325971170872673, 1.6132995606969138, -7.641914129467118, -3.2708874964064965, 0.226246225933337, -8.710291291958633, -1.1096274610159722, 1.3577862193356016, -5.268224942520687, -3.360816973436855, -0.6354775300292786, -7.533702323679291, 2.5299627811268053, 2.7802284706637264, -1.3205924476294053, 2.6865742861901856, -0.08520270792408391, -2.558550813744422, 2.5468910027315066, 1.3652098986992736, -3.646414602129252, -1.2367376831198587, -0.7124938490984613, -3.25195474558894, 4.282848579121179, 1.7634984926295847, -1.8179714877107582, -1.7087446854163406, -0.3339266337210322, -4.4550858633727515, -5.12502781671838, -1.3213311005271897, -10.275145652923348, -0.5386013339550367, 0.3973894084320883, -8.866900589994346, -4.928701770030762, 0.12076098990647124], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:38:55 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.550849952745 0.821201044204 0.741360386690 12.000000000000 C -6.893116687534 0.932597117087 1.613299560697 12.000000000000 C -7.641914129467 -3.270887496406 0.226246225933 12.000000000000 N -8.710291291959 -1.109627461016 1.357786219336 14.003074004430 C -5.268224942521 -3.360816973437 -0.635477530029 12.000000000000 H -7.533702323679 2.529962781127 2.780228470664 1.007825032230 H -1.320592447629 2.686574286190 -0.085202707924 1.007825032230 N -2.558550813744 2.546891002732 1.365209898699 14.003074004430 N -3.646414602129 -1.236737683120 -0.712493849098 14.003074004430 H -3.251954745589 4.282848579121 1.763498492630 1.007825032230 H -1.817971487711 -1.708744685416 -0.333926633721 1.007825032230 H -4.455085863373 -5.125027816718 -1.321331100527 1.007825032230 H -10.275145652923 -0.538601333955 0.397389408432 1.007825032230 H -8.866900589994 -4.928701770031 0.120760989906 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12350 B = 0.01666 C = 0.01479 [cm^-1] Rotational constants: A = 3702.39652 B = 499.54322 C = 443.44506 [MHz] Nuclear repulsion = 295.935583825078140 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295537 Total Blocks = 2224 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.674 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4785 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0289 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.914 [GiB]. Minimum eigenvalue in the overlap matrix is 1.3190205831E-03. Reciprocal condition number of the overlap matrix is 2.3430187422E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.53539835090317 -3.20535e+02 0.00000e+00 @DF-RKS iter 1: -320.40641387883323 1.28984e-01 7.04958e-03 DIIS/ADIIS @DF-RKS iter 2: -320.24441766142411 1.61996e-01 8.40535e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85643356887743 -6.12016e-01 7.34616e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85854017722687 -2.10661e-03 5.21793e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86069384681201 -2.15367e-03 1.60616e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86090009950163 -2.06253e-04 6.56089e-05 DIIS @DF-RKS iter 7: -320.86093623924131 -3.61397e-05 4.57087e-06 DIIS @DF-RKS iter 8: -320.86093636834067 -1.29099e-07 2.50536e-06 DIIS @DF-RKS iter 9: -320.86093641727524 -4.89346e-08 6.87931e-07 DIIS @DF-RKS iter 10: -320.86093642097472 -3.69948e-09 1.59501e-07 DIIS @DF-RKS iter 11: -320.86093642116066 -1.85935e-10 6.80653e-08 DIIS @DF-RKS iter 12: -320.86093642119766 -3.70051e-11 1.68471e-08 DIIS @DF-RKS iter 13: -320.86093642119965 -1.98952e-12 5.20957e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 51.9999862280 ; deviation = -1.377e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.337933 2A -14.333129 3A -14.322448 4A -10.237181 5A -10.198529 6A -10.193841 7A -10.181634 8A -0.960792 9A -0.901402 10A -0.871902 11A -0.738189 12A -0.687721 13A -0.611190 14A -0.537087 15A -0.514319 16A -0.508821 17A -0.466560 18A -0.452708 19A -0.425450 20A -0.406005 21A -0.384189 22A -0.359384 23A -0.312514 24A -0.284888 25A -0.225022 26A -0.148610 Virtual: 27A 0.027707 28A 0.049935 29A 0.064084 30A 0.087671 31A 0.102527 32A 0.110327 33A 0.112212 34A 0.143797 35A 0.147095 36A 0.210166 37A 0.230897 38A 0.264743 39A 0.329012 40A 0.336605 41A 0.405757 42A 0.425819 43A 0.443351 44A 0.473255 45A 0.481824 46A 0.492660 47A 0.522118 48A 0.534488 49A 0.543009 50A 0.569934 51A 0.593138 52A 0.598835 53A 0.606740 54A 0.622870 55A 0.628272 56A 0.654991 57A 0.670000 58A 0.691084 59A 0.708989 60A 0.764639 61A 0.773303 62A 0.793856 63A 0.824371 64A 0.830919 65A 0.845584 66A 0.871228 67A 0.893971 68A 0.908178 69A 0.957097 70A 0.978898 71A 1.014166 72A 1.026382 73A 1.033280 74A 1.060219 75A 1.075034 76A 1.139468 77A 1.158923 78A 1.232238 79A 1.281558 80A 1.320376 81A 1.359623 82A 1.395340 83A 1.434280 84A 1.452925 85A 1.462182 86A 1.492203 87A 1.529968 88A 1.556114 89A 1.566874 90A 1.585276 91A 1.610400 92A 1.630865 93A 1.655261 94A 1.664273 95A 1.701704 96A 1.733033 97A 1.744786 98A 1.752718 99A 1.805228 100A 1.813498 101A 1.836854 102A 1.883883 103A 1.942225 104A 1.952903 105A 1.969919 106A 2.005090 107A 2.018974 108A 2.036918 109A 2.049846 110A 2.083615 111A 2.102056 112A 2.139016 113A 2.173282 114A 2.235259 115A 2.306381 116A 2.367045 117A 2.401338 118A 2.444573 119A 2.493579 120A 2.529162 121A 2.568233 122A 2.581785 123A 2.608201 124A 2.641870 125A 2.693420 126A 2.716512 127A 2.768817 128A 2.835106 129A 2.854005 130A 2.945447 131A 2.978997 132A 3.131071 133A 3.373772 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86093642119965 => Energetics <= Nuclear Repulsion Energy = 295.9355838250781403 One-Electron Energy = -1020.1344220873431823 Two-Electron Energy = 439.8599729023356986 DFT Exchange-Correlation Energy = -36.5145554512702688 Empirical Dispersion Energy = -0.0075156100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8609364211996535 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.4206825 -288.0527843 0.3678982 Dipole Y : 31.0746590 -30.6654468 0.4092122 Dipole Z : -29.5109121 29.0675047 -0.4434074 Magnitude : 0.7066922 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:38:59 2023 Module time: user time = 39.86 seconds = 0.66 minutes system time = 0.44 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4470.51 seconds = 74.51 minutes system time = 97.60 seconds = 1.63 minutes total time = 445 seconds = 7.42 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:38:59 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.550849952745 0.821201044204 0.741360386690 12.000000000000 C -6.893116687534 0.932597117087 1.613299560697 12.000000000000 C -7.641914129467 -3.270887496406 0.226246225933 12.000000000000 N -8.710291291959 -1.109627461016 1.357786219336 14.003074004430 C -5.268224942521 -3.360816973437 -0.635477530029 12.000000000000 H -7.533702323679 2.529962781127 2.780228470664 1.007825032230 H -1.320592447629 2.686574286190 -0.085202707924 1.007825032230 N -2.558550813744 2.546891002732 1.365209898699 14.003074004430 N -3.646414602129 -1.236737683120 -0.712493849098 14.003074004430 H -3.251954745589 4.282848579121 1.763498492630 1.007825032230 H -1.817971487711 -1.708744685416 -0.333926633721 1.007825032230 H -4.455085863373 -5.125027816718 -1.321331100527 1.007825032230 H -10.275145652923 -0.538601333955 0.397389408432 1.007825032230 H -8.866900589994 -4.928701770031 0.120760989906 1.007825032230 Nuclear repulsion = 295.935583825078140 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295537 Total Blocks = 2224 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.041415175879 -0.007199840663 0.000274560159 2 0.032107047897 -0.004010162392 -0.012981100637 3 0.002373594773 0.006022562050 0.001776174417 4 -0.007842150076 -0.010459786671 -0.003350094915 5 -0.001093438718 0.009950551991 0.003849333617 6 -0.002743009400 0.003786492861 0.004246863662 7 -0.002682496053 -0.003432985907 0.007779412103 8 0.016130027064 0.015116581410 -0.001378586954 9 0.001124911544 0.000617951141 0.004806196782 10 0.000614781522 -0.006334317485 -0.002470665361 11 -0.000198047663 -0.002552795685 -0.004794554766 12 0.000307065629 0.000181460852 0.001359080452 13 0.004456933540 -0.002336057148 0.001617051456 14 -0.001126583445 0.000666201845 -0.000727197696 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:39:00 2023 Module time: user time = 12.86 seconds = 0.21 minutes system time = 0.24 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 4483.65 seconds = 74.73 minutes system time = 97.85 seconds = 1.63 minutes total time = 446 seconds = 7.43 minutes Psi4 stopped on: Monday, 04 September 2023 02:39PM Psi4 wall time for execution: 0:00:04.97 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0151916914232544, -2.338800039498862, -1.4131349148430659, 3.5371954072763594, -4.182493701679662, -0.2028602799567697, 1.3158743703419344, 1.42495924306374, -4.38282624417657, 3.0739951765691425, 4.362177253532467, -2.6823388844668647, 3.082264184973496, 0.1366304537308191, -1.2366045596063047, 2.4513177659575454, 5.72867033211053, -4.099139287411304, 5.26939277259226, -3.584631297788199, 1.5041063935027768, 6.300805416013648, -5.044817865989708, 2.5332085865115586, 5.752703691271422, -1.0687778733187308, 2.257578783965001, 4.8075405991971625, 0.7367062908552451, 0.5017349880558046, 7.625547335100082, -0.7834945734175376, 2.5917488816682535, 1.7326618296254108, 2.045631437652259, -2.6032572778688525, 5.466547735395647, 3.295134456816872, 1.028054006028965, 1.7759340202021454, -2.798408131486836, -3.283301781142841, 5.709681954150396, 6.798383808725207, -0.951384183394247, 4.809818923263629, 4.944242109841143, -0.9711726358925541, 7.330458900638011, 3.440572529547526, 1.4682614826019007, 3.0660609219539454, -6.152864740740101, -0.612069644560823], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:39:00 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.015191691423 -2.338800039499 -1.413134914843 14.003074004430 C 3.537195407276 -4.182493701680 -0.202860279957 12.000000000000 H 1.315874370342 1.424959243064 -4.382826244177 1.007825032230 C 3.073995176569 4.362177253532 -2.682338884467 12.000000000000 C 3.082264184973 0.136630453731 -1.236604559606 12.000000000000 H 2.451317765958 5.728670332111 -4.099139287411 1.007825032230 C 5.269392772592 -3.584631297788 1.504106393503 12.000000000000 H 6.300805416014 -5.044817865990 2.533208586512 1.007825032230 N 5.752703691271 -1.068777873319 2.257578783965 14.003074004430 C 4.807540599197 0.736706290855 0.501734988056 12.000000000000 H 7.625547335100 -0.783494573418 2.591748881668 1.007825032230 N 1.732661829625 2.045631437652 -2.603257277869 14.003074004430 N 5.466547735396 3.295134456817 1.028054006029 14.003074004430 H 1.775934020202 -2.798408131487 -3.283301781143 1.007825032230 H 5.709681954150 6.798383808725 -0.951384183394 1.007825032230 C 4.809818923264 4.944242109841 -0.971172635893 12.000000000000 H 7.330458900638 3.440572529548 1.468261482602 1.007825032230 H 3.066060921954 -6.152864740740 -0.612069644561 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03494 B = 0.02126 C = 0.01539 [cm^-1] Rotational constants: A = 1047.36877 B = 637.28411 C = 461.26222 [MHz] Nuclear repulsion = 522.386863370470564 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375722 Total Blocks = 2762 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.220 GiB; user supplied 4.165 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4265 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.5988 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.423 [GiB]. Minimum eigenvalue in the overlap matrix is 9.7161430802E-04. Reciprocal condition number of the overlap matrix is 1.7151031676E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.33927838765300 -4.52339e+02 0.00000e+00 @DF-RKS iter 1: -451.86463438088731 4.74644e-01 5.58605e-03 DIIS/ADIIS @DF-RKS iter 2: -451.66219298847193 2.02441e-01 6.77402e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39879401820673 -7.36601e-01 6.18163e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40341846511370 -4.62445e-03 2.87858e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40465347488566 -1.23501e-03 7.44286e-05 DIIS @DF-RKS iter 6: -452.40472936267520 -7.58878e-05 2.21890e-05 DIIS @DF-RKS iter 7: -452.40473543243388 -6.06976e-06 1.12243e-05 DIIS @DF-RKS iter 8: -452.40473751610108 -2.08367e-06 3.33131e-06 DIIS @DF-RKS iter 9: -452.40473769356919 -1.77468e-07 7.21561e-07 DIIS @DF-RKS iter 10: -452.40473770152022 -7.95103e-09 2.71714e-07 DIIS @DF-RKS iter 11: -452.40473770255443 -1.03421e-09 1.49626e-07 DIIS @DF-RKS iter 12: -452.40473770293636 -3.81931e-10 2.45884e-08 DIIS @DF-RKS iter 13: -452.40473770294722 -1.08571e-11 9.64092e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999843852 ; deviation = -1.561e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339155 2A -14.338202 3A -14.338022 4A -14.336699 5A -10.224486 6A -10.222118 7A -10.202770 8A -10.201585 9A -10.201521 10A -10.200740 11A -0.981741 12A -0.926565 13A -0.925327 14A -0.874199 15A -0.761216 16A -0.707342 17A -0.692837 18A -0.634120 19A -0.559172 20A -0.547894 21A -0.526200 22A -0.508519 23A -0.480564 24A -0.473952 25A -0.451265 26A -0.440335 27A -0.419263 28A -0.406824 29A -0.361584 30A -0.359389 31A -0.354372 32A -0.341936 33A -0.291032 34A -0.262212 35A -0.179566 36A -0.132379 Virtual: 37A 0.010785 38A 0.040482 39A 0.051607 40A 0.061297 41A 0.063973 42A 0.095511 43A 0.106917 44A 0.121770 45A 0.122863 46A 0.128465 47A 0.163031 48A 0.184130 49A 0.224504 50A 0.234734 51A 0.238354 52A 0.295058 53A 0.301850 54A 0.338729 55A 0.381632 56A 0.404893 57A 0.420400 58A 0.435332 59A 0.461823 60A 0.462081 61A 0.468112 62A 0.482697 63A 0.487415 64A 0.489390 65A 0.507570 66A 0.535386 67A 0.549690 68A 0.565891 69A 0.570707 70A 0.581192 71A 0.581797 72A 0.592105 73A 0.601042 74A 0.628734 75A 0.637153 76A 0.638754 77A 0.647675 78A 0.671554 79A 0.675149 80A 0.700879 81A 0.732150 82A 0.739956 83A 0.760966 84A 0.762423 85A 0.769048 86A 0.827384 87A 0.840520 88A 0.847255 89A 0.888186 90A 0.890024 91A 0.937328 92A 0.944899 93A 0.968864 94A 0.990430 95A 1.008991 96A 1.018917 97A 1.033095 98A 1.035023 99A 1.051718 100A 1.060785 101A 1.074368 102A 1.094726 103A 1.125034 104A 1.150090 105A 1.174689 106A 1.255206 107A 1.271836 108A 1.314833 109A 1.335560 110A 1.341764 111A 1.408210 112A 1.412418 113A 1.424123 114A 1.435799 115A 1.459482 116A 1.499127 117A 1.506157 118A 1.542820 119A 1.567355 120A 1.572313 121A 1.584218 122A 1.587304 123A 1.625701 124A 1.628976 125A 1.634617 126A 1.640021 127A 1.641179 128A 1.655521 129A 1.682799 130A 1.697145 131A 1.715431 132A 1.747204 133A 1.770195 134A 1.777964 135A 1.836221 136A 1.839889 137A 1.847113 138A 1.850378 139A 1.921218 140A 1.933572 141A 1.947402 142A 1.961280 143A 1.987029 144A 1.988393 145A 1.990894 146A 2.039008 147A 2.067034 148A 2.072860 149A 2.095566 150A 2.120227 151A 2.134993 152A 2.179152 153A 2.208411 154A 2.231585 155A 2.268312 156A 2.352843 157A 2.378301 158A 2.383295 159A 2.423897 160A 2.434640 161A 2.459684 162A 2.464057 163A 2.526794 164A 2.539247 165A 2.544642 166A 2.602017 167A 2.622437 168A 2.630331 169A 2.691944 170A 2.728076 171A 2.745226 172A 2.762516 173A 2.884956 174A 2.911287 175A 2.918111 176A 2.935934 177A 2.955100 178A 2.996664 179A 3.371618 180A 3.394939 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40473770294722 => Energetics <= Nuclear Repulsion Energy = 522.3868633704705644 One-Electron Energy = -1648.3266451627339393 Two-Electron Energy = 724.7886218638207083 DFT Exchange-Correlation Energy = -51.2417090045045711 Empirical Dispersion Energy = -0.0118687700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4047377029472159 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.8511296 287.8266577 0.9755281 Dipole Y : -30.8173044 30.6211031 -0.1962013 Dipole Z : 29.5308713 -30.3736279 -0.8427566 Magnitude : 1.3039895 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:39:06 2023 Module time: user time = 59.99 seconds = 1.00 minutes system time = 0.85 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 4544.69 seconds = 75.74 minutes system time = 98.74 seconds = 1.65 minutes total time = 452 seconds = 7.53 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:39:06 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.015191691423 -2.338800039499 -1.413134914843 14.003074004430 C 3.537195407276 -4.182493701680 -0.202860279957 12.000000000000 H 1.315874370342 1.424959243064 -4.382826244177 1.007825032230 C 3.073995176569 4.362177253532 -2.682338884467 12.000000000000 C 3.082264184973 0.136630453731 -1.236604559606 12.000000000000 H 2.451317765958 5.728670332111 -4.099139287411 1.007825032230 C 5.269392772592 -3.584631297788 1.504106393503 12.000000000000 H 6.300805416014 -5.044817865990 2.533208586512 1.007825032230 N 5.752703691271 -1.068777873319 2.257578783965 14.003074004430 C 4.807540599197 0.736706290855 0.501734988056 12.000000000000 H 7.625547335100 -0.783494573418 2.591748881668 1.007825032230 N 1.732661829625 2.045631437652 -2.603257277869 14.003074004430 N 5.466547735396 3.295134456817 1.028054006029 14.003074004430 H 1.775934020202 -2.798408131487 -3.283301781143 1.007825032230 H 5.709681954150 6.798383808725 -0.951384183394 1.007825032230 C 4.809818923264 4.944242109841 -0.971172635893 12.000000000000 H 7.330458900638 3.440572529548 1.468261482602 1.007825032230 H 3.066060921954 -6.152864740740 -0.612069644561 1.007825032230 Nuclear repulsion = 522.386863370470564 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375722 Total Blocks = 2762 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.001476659512 -0.002735982750 0.011181969764 2 0.009929630226 0.010284454100 0.006978278059 3 0.000544071682 -0.000041155510 0.001824447346 4 0.010556947936 -0.003264476990 0.009904569493 5 0.011382434623 -0.001849630047 -0.001103384380 6 -0.000976185674 0.001350966054 -0.000938638919 7 -0.010960853985 0.005548713087 -0.011645862796 8 0.000556804940 -0.000687856717 0.000055313164 9 -0.001925450232 -0.005744142003 -0.001253291112 10 -0.000735437542 -0.001606529718 -0.005961019283 11 -0.005005657456 0.000112024093 -0.001053938230 12 0.000690230991 0.007996852744 0.003805032633 13 -0.000882026000 0.003913857893 -0.003617619286 14 0.001228799888 0.001076168578 -0.001090123404 15 0.000256878227 0.000361021557 -0.000493558159 16 -0.009769465753 -0.011407570488 -0.005208674918 17 -0.005624805866 -0.000991155424 -0.001209119888 18 -0.000730510066 -0.002315946395 -0.000187895168 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:39:08 2023 Module time: user time = 23.58 seconds = 0.39 minutes system time = 0.49 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 4568.63 seconds = 76.14 minutes system time = 99.25 seconds = 1.65 minutes total time = 454 seconds = 7.57 minutes Psi4 stopped on: Monday, 04 September 2023 02:39PM Psi4 wall time for execution: 0:00:08.03 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.550849952744646, 0.821201044204229, 0.7413603866896863, -6.893116687534125, 0.9325971170872673, 1.6132995606969138, -7.641914129467118, -3.2708874964064965, 0.226246225933337, -8.710291291958633, -1.1096274610159722, 1.3577862193356016, -5.268224942520687, -3.360816973436855, -0.6354775300292786, -7.533702323679291, 2.5299627811268053, 2.7802284706637264, -1.3205924476294053, 2.6865742861901856, -0.08520270792408391, -2.558550813744422, 2.5468910027315066, 1.3652098986992736, -3.646414602129252, -1.2367376831198587, -0.7124938490984613, -3.25195474558894, 4.282848579121179, 1.7634984926295847, -1.8179714877107582, -1.7087446854163406, -0.3339266337210322, -4.4550858633727515, -5.12502781671838, -1.3213311005271897, -10.275145652923348, -0.5386013339550367, 0.3973894084320883, -8.866900589994346, -4.928701770030762, 0.12076098990647124, 2.0151916914232544, -2.338800039498862, -1.4131349148430659, 3.5371954072763594, -4.182493701679662, -0.2028602799567697, 1.3158743703419344, 1.42495924306374, -4.38282624417657, 3.0739951765691425, 4.362177253532467, -2.6823388844668647, 3.082264184973496, 0.1366304537308191, -1.2366045596063047, 2.4513177659575454, 5.72867033211053, -4.099139287411304, 5.26939277259226, -3.584631297788199, 1.5041063935027768, 6.300805416013648, -5.044817865989708, 2.5332085865115586, 5.752703691271422, -1.0687778733187308, 2.257578783965001, 4.8075405991971625, 0.7367062908552451, 0.5017349880558046, 7.625547335100082, -0.7834945734175376, 2.5917488816682535, 1.7326618296254108, 2.045631437652259, -2.6032572778688525, 5.466547735395647, 3.295134456816872, 1.028054006028965, 1.7759340202021454, -2.798408131486836, -3.283301781142841, 5.709681954150396, 6.798383808725207, -0.951384183394247, 4.809818923263629, 4.944242109841143, -0.9711726358925541, 7.330458900638011, 3.440572529547526, 1.4682614826019007, 3.0660609219539454, -6.152864740740101, -0.612069644560823], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:39:09 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.550849952745 0.821201044204 0.741360386690 12.000000000000 C -6.893116687534 0.932597117087 1.613299560697 12.000000000000 C -7.641914129467 -3.270887496406 0.226246225933 12.000000000000 N -8.710291291959 -1.109627461016 1.357786219336 14.003074004430 C -5.268224942521 -3.360816973437 -0.635477530029 12.000000000000 H -7.533702323679 2.529962781127 2.780228470664 1.007825032230 H -1.320592447629 2.686574286190 -0.085202707924 1.007825032230 N -2.558550813744 2.546891002732 1.365209898699 14.003074004430 N -3.646414602129 -1.236737683120 -0.712493849098 14.003074004430 H -3.251954745589 4.282848579121 1.763498492630 1.007825032230 H -1.817971487711 -1.708744685416 -0.333926633721 1.007825032230 H -4.455085863373 -5.125027816718 -1.321331100527 1.007825032230 H -10.275145652923 -0.538601333955 0.397389408432 1.007825032230 H -8.866900589994 -4.928701770031 0.120760989906 1.007825032230 N 2.015191691423 -2.338800039499 -1.413134914843 14.003074004430 C 3.537195407276 -4.182493701680 -0.202860279957 12.000000000000 H 1.315874370342 1.424959243064 -4.382826244177 1.007825032230 C 3.073995176569 4.362177253532 -2.682338884467 12.000000000000 C 3.082264184973 0.136630453731 -1.236604559606 12.000000000000 H 2.451317765958 5.728670332111 -4.099139287411 1.007825032230 C 5.269392772592 -3.584631297788 1.504106393503 12.000000000000 H 6.300805416014 -5.044817865990 2.533208586512 1.007825032230 N 5.752703691271 -1.068777873319 2.257578783965 14.003074004430 C 4.807540599197 0.736706290855 0.501734988056 12.000000000000 H 7.625547335100 -0.783494573418 2.591748881668 1.007825032230 N 1.732661829625 2.045631437652 -2.603257277869 14.003074004430 N 5.466547735396 3.295134456817 1.028054006029 14.003074004430 H 1.775934020202 -2.798408131487 -3.283301781143 1.007825032230 H 5.709681954150 6.798383808725 -0.951384183394 1.007825032230 C 4.809818923264 4.944242109841 -0.971172635893 12.000000000000 H 7.330458900638 3.440572529548 1.468261482602 1.007825032230 H 3.066060921954 -6.152864740740 -0.612069644561 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02701 B = 0.00913 C = 0.00770 [cm^-1] Rotational constants: A = 809.69321 B = 273.77718 C = 230.88020 [MHz] Nuclear repulsion = 1195.392470644614832 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661577 Total Blocks = 4753 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.465 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2523 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6144 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.123 [GiB]. Minimum eigenvalue in the overlap matrix is 9.3601677789E-04. Reciprocal condition number of the overlap matrix is 1.6277356503E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.95635067320131 -7.72956e+02 0.00000e+00 @DF-RKS iter 1: -772.31879117691778 6.37559e-01 4.34222e-03 DIIS/ADIIS @DF-RKS iter 2: -771.93926726467248 3.79524e-01 5.23664e-03 DIIS/ADIIS @DF-RKS iter 3: -773.27081506362549 -1.33155e+00 5.63914e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27870196079868 -7.88690e-03 3.86467e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28508373839543 -6.38178e-03 1.54497e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28620079257905 -1.11705e-03 5.26730e-05 DIIS @DF-RKS iter 7: -773.28633187319667 -1.31081e-04 7.30831e-06 DIIS @DF-RKS iter 8: -773.28633345440096 -1.58120e-06 4.40433e-06 DIIS @DF-RKS iter 9: -773.28633433359630 -8.79195e-07 1.43025e-06 DIIS @DF-RKS iter 10: -773.28633443092156 -9.73253e-08 4.32695e-07 DIIS @DF-RKS iter 11: -773.28633443990327 -8.98171e-09 1.23494e-07 DIIS @DF-RKS iter 12: -773.28633444063246 -7.29187e-10 4.35819e-08 DIIS @DF-RKS iter 13: -773.28633444071602 -8.35598e-11 1.36889e-08 DIIS @DF-RKS iter 14: -773.28633444072307 -7.04858e-12 4.40876e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000761782 ; deviation = 7.618e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.359642 2A -14.358068 3A -14.354702 4A -14.354479 5A -14.305272 6A -14.301760 7A -14.296114 8A -10.243193 9A -10.238248 10A -10.217716 11A -10.217327 12A -10.215922 13A -10.214981 14A -10.210499 15A -10.178367 16A -10.173749 17A -10.155656 18A -0.999511 19A -0.944974 20A -0.942708 21A -0.932608 22A -0.892140 23A -0.876556 24A -0.841420 25A -0.777009 26A -0.722740 27A -0.714469 28A -0.709740 29A -0.663006 30A -0.650888 31A -0.586632 32A -0.575471 33A -0.563426 34A -0.542530 35A -0.525559 36A -0.510992 37A -0.498376 38A -0.491195 39A -0.487101 40A -0.485182 41A -0.468065 42A -0.456745 43A -0.442033 44A -0.433969 45A -0.426189 46A -0.420580 47A -0.401657 48A -0.387791 49A -0.376388 50A -0.375242 51A -0.369452 52A -0.358254 53A -0.354370 54A -0.337039 55A -0.309876 56A -0.287076 57A -0.277697 58A -0.260525 59A -0.199471 60A -0.197134 61A -0.152044 62A -0.124766 Virtual: 63A -0.005183 64A 0.027947 65A 0.039727 66A 0.045348 67A 0.049294 68A 0.050416 69A 0.082456 70A 0.084572 71A 0.091717 72A 0.098948 73A 0.103605 74A 0.110835 75A 0.113956 76A 0.122138 77A 0.128323 78A 0.143559 79A 0.151768 80A 0.153589 81A 0.168706 82A 0.182800 83A 0.205887 84A 0.208626 85A 0.219475 86A 0.223556 87A 0.245298 88A 0.259343 89A 0.278950 90A 0.283802 91A 0.292622 92A 0.325491 93A 0.351095 94A 0.358108 95A 0.371213 96A 0.388682 97A 0.404034 98A 0.420748 99A 0.425761 100A 0.441143 101A 0.445408 102A 0.448309 103A 0.452069 104A 0.462035 105A 0.466940 106A 0.476625 107A 0.479667 108A 0.493638 109A 0.502788 110A 0.507441 111A 0.518266 112A 0.519711 113A 0.537338 114A 0.544239 115A 0.550490 116A 0.556642 117A 0.561476 118A 0.566190 119A 0.575091 120A 0.582171 121A 0.588359 122A 0.595089 123A 0.601395 124A 0.611811 125A 0.615710 126A 0.626004 127A 0.634479 128A 0.636786 129A 0.644268 130A 0.648085 131A 0.654040 132A 0.662167 133A 0.667064 134A 0.671207 135A 0.692481 136A 0.702218 137A 0.707947 138A 0.718006 139A 0.727729 140A 0.743411 141A 0.746945 142A 0.755779 143A 0.767533 144A 0.780738 145A 0.787120 146A 0.808139 147A 0.825999 148A 0.831392 149A 0.854354 150A 0.864661 151A 0.872969 152A 0.878193 153A 0.883945 154A 0.900133 155A 0.907152 156A 0.924510 157A 0.933053 158A 0.945146 159A 0.959878 160A 0.969239 161A 0.983654 162A 0.989822 163A 0.996722 164A 1.002340 165A 1.008202 166A 1.021453 167A 1.030378 168A 1.034405 169A 1.043335 170A 1.045976 171A 1.052423 172A 1.064880 173A 1.074135 174A 1.078773 175A 1.092607 176A 1.101248 177A 1.121433 178A 1.132449 179A 1.143203 180A 1.161171 181A 1.175464 182A 1.189013 183A 1.256151 184A 1.259656 185A 1.295861 186A 1.305066 187A 1.318557 188A 1.325162 189A 1.335883 190A 1.361108 191A 1.387091 192A 1.394242 193A 1.410818 194A 1.421828 195A 1.425146 196A 1.439726 197A 1.448696 198A 1.463969 199A 1.477636 200A 1.487688 201A 1.488711 202A 1.501985 203A 1.519423 204A 1.539988 205A 1.550142 206A 1.555437 207A 1.563236 208A 1.570265 209A 1.581746 210A 1.583147 211A 1.598536 212A 1.608903 213A 1.613729 214A 1.619057 215A 1.625153 216A 1.631943 217A 1.634439 218A 1.638279 219A 1.651206 220A 1.664122 221A 1.684343 222A 1.688816 223A 1.698738 224A 1.704242 225A 1.712213 226A 1.729932 227A 1.738911 228A 1.751496 229A 1.767109 230A 1.770349 231A 1.785433 232A 1.804416 233A 1.820285 234A 1.829077 235A 1.835074 236A 1.836793 237A 1.858674 238A 1.863856 239A 1.879105 240A 1.912762 241A 1.918788 242A 1.927731 243A 1.940531 244A 1.949483 245A 1.961684 246A 1.971128 247A 1.975106 248A 1.991260 249A 1.997878 250A 2.011821 251A 2.025433 252A 2.039998 253A 2.053099 254A 2.066092 255A 2.076853 256A 2.085400 257A 2.105503 258A 2.106926 259A 2.120323 260A 2.129784 261A 2.143580 262A 2.154323 263A 2.165481 264A 2.199556 265A 2.206319 266A 2.241640 267A 2.252401 268A 2.278973 269A 2.300849 270A 2.336129 271A 2.348865 272A 2.364821 273A 2.371354 274A 2.397658 275A 2.414430 276A 2.419861 277A 2.432106 278A 2.444313 279A 2.452261 280A 2.475244 281A 2.519205 282A 2.530148 283A 2.536287 284A 2.552252 285A 2.569389 286A 2.595589 287A 2.599853 288A 2.611870 289A 2.615403 290A 2.633685 291A 2.645308 292A 2.670251 293A 2.694008 294A 2.717047 295A 2.727340 296A 2.736269 297A 2.751956 298A 2.761462 299A 2.813767 300A 2.870674 301A 2.882604 302A 2.908020 303A 2.911372 304A 2.927178 305A 2.944447 306A 2.966413 307A 2.979363 308A 2.991070 309A 3.022945 310A 3.182214 311A 3.356431 312A 3.379853 313A 3.404639 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28633444072307 => Energetics <= Nuclear Repulsion Energy = 1195.3924706446148321 One-Electron Energy = -3422.7415264035948894 Two-Electron Energy = 1541.8572201271445010 DFT Exchange-Correlation Energy = -87.7670531388871069 Empirical Dispersion Energy = -0.0274456700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2863344407229533 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.4640979 -0.2261266 2.2379713 Dipole Y : 0.3297909 -0.0443437 0.2854472 Dipole Z : 0.0007537 -1.3061232 -1.3053695 Magnitude : 2.6065274 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:39:25 2023 Module time: user time = 175.47 seconds = 2.92 minutes system time = 4.38 seconds = 0.07 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 4745.20 seconds = 79.09 minutes system time = 103.66 seconds = 1.73 minutes total time = 471 seconds = 7.85 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:39:25 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.550849952745 0.821201044204 0.741360386690 12.000000000000 C -6.893116687534 0.932597117087 1.613299560697 12.000000000000 C -7.641914129467 -3.270887496406 0.226246225933 12.000000000000 N -8.710291291959 -1.109627461016 1.357786219336 14.003074004430 C -5.268224942521 -3.360816973437 -0.635477530029 12.000000000000 H -7.533702323679 2.529962781127 2.780228470664 1.007825032230 H -1.320592447629 2.686574286190 -0.085202707924 1.007825032230 N -2.558550813744 2.546891002732 1.365209898699 14.003074004430 N -3.646414602129 -1.236737683120 -0.712493849098 14.003074004430 H -3.251954745589 4.282848579121 1.763498492630 1.007825032230 H -1.817971487711 -1.708744685416 -0.333926633721 1.007825032230 H -4.455085863373 -5.125027816718 -1.321331100527 1.007825032230 H -10.275145652923 -0.538601333955 0.397389408432 1.007825032230 H -8.866900589994 -4.928701770031 0.120760989906 1.007825032230 N 2.015191691423 -2.338800039499 -1.413134914843 14.003074004430 C 3.537195407276 -4.182493701680 -0.202860279957 12.000000000000 H 1.315874370342 1.424959243064 -4.382826244177 1.007825032230 C 3.073995176569 4.362177253532 -2.682338884467 12.000000000000 C 3.082264184973 0.136630453731 -1.236604559606 12.000000000000 H 2.451317765958 5.728670332111 -4.099139287411 1.007825032230 C 5.269392772592 -3.584631297788 1.504106393503 12.000000000000 H 6.300805416014 -5.044817865990 2.533208586512 1.007825032230 N 5.752703691271 -1.068777873319 2.257578783965 14.003074004430 C 4.807540599197 0.736706290855 0.501734988056 12.000000000000 H 7.625547335100 -0.783494573418 2.591748881668 1.007825032230 N 1.732661829625 2.045631437652 -2.603257277869 14.003074004430 N 5.466547735396 3.295134456817 1.028054006029 14.003074004430 H 1.775934020202 -2.798408131487 -3.283301781143 1.007825032230 H 5.709681954150 6.798383808725 -0.951384183394 1.007825032230 C 4.809818923264 4.944242109841 -0.971172635893 12.000000000000 H 7.330458900638 3.440572529548 1.468261482602 1.007825032230 H 3.066060921954 -6.152864740740 -0.612069644561 1.007825032230 Nuclear repulsion = 1195.392470644614832 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661577 Total Blocks = 4753 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.044424681190 -0.009264743763 0.000339021849 2 0.032634745635 -0.005471040570 -0.013193920793 3 0.003394771552 0.007332752653 0.002038118984 4 -0.006039551427 -0.009316464175 -0.003990029594 5 -0.002619914207 0.005157277245 0.003674231108 6 -0.002769629362 0.004028368061 0.003543938504 7 -0.006402855166 -0.000752836036 0.009766532348 8 0.020776023225 0.014807140359 -0.001665099238 9 0.005771523261 0.002167626289 0.002635408487 10 0.001521003650 -0.005652454901 -0.003341946108 11 -0.004759704400 -0.002182638496 -0.001657930718 12 -0.000189515121 0.000746390733 0.001153874218 13 0.004519619362 -0.002199992249 0.002447407258 14 -0.000719348746 0.000987793580 -0.000911671429 15 0.003044461683 -0.003540983308 0.010945058108 16 0.007471593330 0.013308023728 0.004703995948 17 0.002186826208 -0.000005189161 0.001299366130 18 0.007767341946 -0.006772453572 0.010494300365 19 0.006450806750 -0.002204576444 -0.000818436851 20 -0.000860351306 0.001650788546 -0.001037444790 21 -0.009945146581 0.004201814964 -0.011562805267 22 0.000564117684 -0.000827285359 0.000375384805 23 -0.001630340570 -0.005849281696 0.002571360507 24 -0.000760325458 -0.002186300199 -0.009404379237 25 -0.004377427997 0.000019829601 -0.001845872647 26 0.002199553534 0.008793188837 0.003514886116 27 -0.000653014095 0.005706422155 -0.000122441151 28 0.002014182592 0.000947750043 -0.000968127807 29 0.000242972625 0.000561014859 -0.000365229056 30 -0.008860644083 -0.010204965186 -0.006369851896 31 -0.005017228288 -0.001307142405 -0.002011245551 32 -0.000556461461 -0.002714446226 -0.000213625585 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:39:35 2023 Module time: user time = 83.33 seconds = 1.39 minutes system time = 1.90 seconds = 0.03 minutes total time = 10 seconds = 0.17 minutes Total time: user time = 4828.87 seconds = 80.48 minutes system time = 105.57 seconds = 1.76 minutes total time = 481 seconds = 8.02 minutes Psi4 stopped on: Monday, 04 September 2023 02:39PM Psi4 wall time for execution: 0:00:26.03 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.550849952744646, 0.821201044204229, 0.7413603866896863, -6.893116687534125, 0.9325971170872673, 1.6132995606969138, -7.641914129467118, -3.2708874964064965, 0.226246225933337, -8.710291291958633, -1.1096274610159722, 1.3577862193356016, -5.268224942520687, -3.360816973436855, -0.6354775300292786, -7.533702323679291, 2.5299627811268053, 2.7802284706637264, -1.3205924476294053, 2.6865742861901856, -0.08520270792408391, -2.558550813744422, 2.5468910027315066, 1.3652098986992736, -3.646414602129252, -1.2367376831198587, -0.7124938490984613, -3.25195474558894, 4.282848579121179, 1.7634984926295847, -1.8179714877107582, -1.7087446854163406, -0.3339266337210322, -4.4550858633727515, -5.12502781671838, -1.3213311005271897, -10.275145652923348, -0.5386013339550367, 0.3973894084320883, -8.866900589994346, -4.928701770030762, 0.12076098990647124, 2.0151916914232544, -2.338800039498862, -1.4131349148430659, 3.5371954072763594, -4.182493701679662, -0.2028602799567697, 1.3158743703419344, 1.42495924306374, -4.38282624417657, 3.0739951765691425, 4.362177253532467, -2.6823388844668647, 3.082264184973496, 0.1366304537308191, -1.2366045596063047, 2.4513177659575454, 5.72867033211053, -4.099139287411304, 5.26939277259226, -3.584631297788199, 1.5041063935027768, 6.300805416013648, -5.044817865989708, 2.5332085865115586, 5.752703691271422, -1.0687778733187308, 2.257578783965001, 4.8075405991971625, 0.7367062908552451, 0.5017349880558046, 7.625547335100082, -0.7834945734175376, 2.5917488816682535, 1.7326618296254108, 2.045631437652259, -2.6032572778688525, 5.466547735395647, 3.295134456816872, 1.028054006028965, 1.7759340202021454, -2.798408131486836, -3.283301781142841, 5.709681954150396, 6.798383808725207, -0.951384183394247, 4.809818923263629, 4.944242109841143, -0.9711726358925541, 7.330458900638011, 3.440572529547526, 1.4682614826019007, 3.0660609219539454, -6.152864740740101, -0.612069644560823], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:39:35 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.550849952745 0.821201044204 0.741360386690 12.000000000000 C -6.893116687534 0.932597117087 1.613299560697 12.000000000000 C -7.641914129467 -3.270887496406 0.226246225933 12.000000000000 N -8.710291291959 -1.109627461016 1.357786219336 14.003074004430 C -5.268224942521 -3.360816973437 -0.635477530029 12.000000000000 H -7.533702323679 2.529962781127 2.780228470664 1.007825032230 H -1.320592447629 2.686574286190 -0.085202707924 1.007825032230 N -2.558550813744 2.546891002732 1.365209898699 14.003074004430 N -3.646414602129 -1.236737683120 -0.712493849098 14.003074004430 H -3.251954745589 4.282848579121 1.763498492630 1.007825032230 H -1.817971487711 -1.708744685416 -0.333926633721 1.007825032230 H -4.455085863373 -5.125027816718 -1.321331100527 1.007825032230 H -10.275145652923 -0.538601333955 0.397389408432 1.007825032230 H -8.866900589994 -4.928701770031 0.120760989906 1.007825032230 Gh(N) 2.015191691423 -2.338800039499 -1.413134914843 14.003074004430 Gh(C) 3.537195407276 -4.182493701680 -0.202860279957 12.000000000000 Gh(H) 1.315874370342 1.424959243064 -4.382826244177 1.007825032230 Gh(C) 3.073995176569 4.362177253532 -2.682338884467 12.000000000000 Gh(C) 3.082264184973 0.136630453731 -1.236604559606 12.000000000000 Gh(H) 2.451317765958 5.728670332111 -4.099139287411 1.007825032230 Gh(C) 5.269392772592 -3.584631297788 1.504106393503 12.000000000000 Gh(H) 6.300805416014 -5.044817865990 2.533208586512 1.007825032230 Gh(N) 5.752703691271 -1.068777873319 2.257578783965 14.003074004430 Gh(C) 4.807540599197 0.736706290855 0.501734988056 12.000000000000 Gh(H) 7.625547335100 -0.783494573418 2.591748881668 1.007825032230 Gh(N) 1.732661829625 2.045631437652 -2.603257277869 14.003074004430 Gh(N) 5.466547735396 3.295134456817 1.028054006029 14.003074004430 Gh(H) 1.775934020202 -2.798408131487 -3.283301781143 1.007825032230 Gh(H) 5.709681954150 6.798383808725 -0.951384183394 1.007825032230 Gh(C) 4.809818923264 4.944242109841 -0.971172635893 12.000000000000 Gh(H) 7.330458900638 3.440572529548 1.468261482602 1.007825032230 Gh(H) 3.066060921954 -6.152864740740 -0.612069644561 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02701 B = 0.00913 C = 0.00770 [cm^-1] Rotational constants: A = 809.69321 B = 273.77718 C = 230.88020 [MHz] Nuclear repulsion = 295.935583825078140 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661577 Total Blocks = 4753 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.465 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2523 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6144 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.123 [GiB]. Minimum eigenvalue in the overlap matrix is 9.3601677789E-04. Reciprocal condition number of the overlap matrix is 1.6277356503E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.53545122243139 -3.20535e+02 0.00000e+00 @DF-RKS iter 1: -320.40757169373319 1.27880e-01 2.99526e-03 DIIS/ADIIS @DF-RKS iter 2: -320.05297881070584 3.54593e-01 3.93633e-03 DIIS/ADIIS @DF-RKS iter 3: -320.84942451583942 -7.96446e-01 5.05510e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85644671994271 -7.02220e-03 3.54175e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86177113365545 -5.32441e-03 1.11367e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86229001013089 -5.18876e-04 4.72994e-05 DIIS @DF-RKS iter 7: -320.86239983964032 -1.09830e-04 5.02044e-06 DIIS @DF-RKS iter 8: -320.86240072857606 -8.88936e-07 3.44210e-06 DIIS @DF-RKS iter 9: -320.86240127921099 -5.50635e-07 5.80542e-07 DIIS @DF-RKS iter 10: -320.86240129538930 -1.61783e-08 2.47800e-07 DIIS @DF-RKS iter 11: -320.86240129847681 -3.08751e-09 7.75067e-08 DIIS @DF-RKS iter 12: -320.86240129880491 -3.28100e-10 1.27486e-08 DIIS @DF-RKS iter 13: -320.86240129881259 -7.67386e-12 6.82301e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000697668 ; deviation = 6.977e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339184 2A -14.334052 3A -14.323197 4A -10.237887 5A -10.199121 6A -10.194446 7A -10.182528 8A -0.961524 9A -0.902084 10A -0.872592 11A -0.738850 12A -0.688364 13A -0.611868 14A -0.537697 15A -0.514943 16A -0.509415 17A -0.467222 18A -0.453303 19A -0.426138 20A -0.406599 21A -0.384949 22A -0.360064 23A -0.313209 24A -0.285670 25A -0.225759 26A -0.149532 Virtual: 27A 0.014731 28A 0.026774 29A 0.048588 30A 0.073009 31A 0.086119 32A 0.093498 33A 0.103647 34A 0.106095 35A 0.120391 36A 0.132800 37A 0.136981 38A 0.147017 39A 0.155579 40A 0.169111 41A 0.200848 42A 0.212623 43A 0.218320 44A 0.226036 45A 0.238224 46A 0.256041 47A 0.273088 48A 0.284707 49A 0.291909 50A 0.324849 51A 0.329746 52A 0.339469 53A 0.342882 54A 0.347299 55A 0.400930 56A 0.403811 57A 0.406442 58A 0.416327 59A 0.426738 60A 0.439222 61A 0.447856 62A 0.463626 63A 0.465428 64A 0.474205 65A 0.481082 66A 0.497998 67A 0.502805 68A 0.508253 69A 0.522058 70A 0.528247 71A 0.539350 72A 0.548833 73A 0.551578 74A 0.561437 75A 0.579316 76A 0.598033 77A 0.600757 78A 0.609472 79A 0.627296 80A 0.628678 81A 0.633440 82A 0.647409 83A 0.655853 84A 0.676828 85A 0.682958 86A 0.695915 87A 0.704165 88A 0.712405 89A 0.717626 90A 0.732854 91A 0.734887 92A 0.753706 93A 0.761784 94A 0.773572 95A 0.778650 96A 0.793688 97A 0.801931 98A 0.814204 99A 0.830428 100A 0.842530 101A 0.844852 102A 0.859483 103A 0.866080 104A 0.882463 105A 0.912367 106A 0.917916 107A 0.928335 108A 0.933927 109A 0.966670 110A 0.970668 111A 0.982744 112A 0.987032 113A 1.013782 114A 1.015334 115A 1.020897 116A 1.037757 117A 1.044481 118A 1.049805 119A 1.070490 120A 1.074820 121A 1.085028 122A 1.137586 123A 1.156803 124A 1.165276 125A 1.195784 126A 1.256068 127A 1.292983 128A 1.331193 129A 1.364845 130A 1.389768 131A 1.399833 132A 1.408564 133A 1.429745 134A 1.437048 135A 1.457215 136A 1.465308 137A 1.498719 138A 1.529644 139A 1.557744 140A 1.571615 141A 1.581018 142A 1.590789 143A 1.614496 144A 1.631128 145A 1.634205 146A 1.642373 147A 1.662303 148A 1.670340 149A 1.673378 150A 1.699640 151A 1.705569 152A 1.716031 153A 1.732449 154A 1.743586 155A 1.746940 156A 1.750824 157A 1.760446 158A 1.768902 159A 1.777442 160A 1.795956 161A 1.808395 162A 1.819849 163A 1.835632 164A 1.837125 165A 1.852144 166A 1.872325 167A 1.889857 168A 1.909196 169A 1.926384 170A 1.935976 171A 1.944004 172A 1.951044 173A 1.958854 174A 1.964689 175A 1.972901 176A 1.989092 177A 1.994258 178A 2.005324 179A 2.020246 180A 2.025184 181A 2.034894 182A 2.041978 183A 2.045646 184A 2.059006 185A 2.065278 186A 2.080763 187A 2.090223 188A 2.094246 189A 2.100271 190A 2.101026 191A 2.115366 192A 2.124177 193A 2.143877 194A 2.164477 195A 2.193001 196A 2.196176 197A 2.211447 198A 2.215458 199A 2.228472 200A 2.246847 201A 2.255722 202A 2.261878 203A 2.276205 204A 2.307645 205A 2.312543 206A 2.339349 207A 2.352421 208A 2.360857 209A 2.372535 210A 2.380901 211A 2.391605 212A 2.401523 213A 2.408949 214A 2.433197 215A 2.445097 216A 2.452129 217A 2.462051 218A 2.492027 219A 2.499097 220A 2.507793 221A 2.526905 222A 2.539145 223A 2.557337 224A 2.570209 225A 2.573656 226A 2.580598 227A 2.595268 228A 2.613257 229A 2.632606 230A 2.652695 231A 2.665767 232A 2.684142 233A 2.697111 234A 2.704872 235A 2.708273 236A 2.731478 237A 2.749445 238A 2.762602 239A 2.769390 240A 2.788672 241A 2.796512 242A 2.833997 243A 2.860114 244A 2.891716 245A 2.913038 246A 2.920990 247A 2.951490 248A 2.965949 249A 2.976921 250A 2.998901 251A 3.017282 252A 3.057585 253A 3.100950 254A 3.137425 255A 3.138810 256A 3.155254 257A 3.206389 258A 3.234861 259A 3.243325 260A 3.258714 261A 3.276875 262A 3.362294 263A 3.377012 264A 3.420169 265A 3.536249 266A 3.586319 267A 3.647002 268A 3.682421 269A 3.704508 270A 3.742511 271A 3.754525 272A 3.776273 273A 3.807492 274A 3.822192 275A 3.884157 276A 3.966154 277A 3.968708 278A 4.052733 279A 4.091043 280A 4.173909 281A 4.240854 282A 4.253205 283A 4.338664 284A 4.450465 285A 4.460925 286A 4.525720 287A 4.605060 288A 4.614245 289A 4.721511 290A 4.766434 291A 4.788214 292A 4.805104 293A 5.161812 294A 5.198547 295A 5.473376 296A 5.536737 297A 5.561334 298A 5.715436 299A 5.748487 300A 5.793472 301A 5.839854 302A 5.918030 303A 5.948550 304A 18.115601 305A 18.143253 306A 18.199420 307A 18.618761 308A 18.694210 309A 18.758657 310A 25.226453 311A 25.261670 312A 25.308095 313A 25.347496 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86240129881259 => Energetics <= Nuclear Repulsion Energy = 295.9355838250781403 One-Electron Energy = -1020.1013877991559866 Two-Electron Energy = 439.8232478656629496 DFT Exchange-Correlation Energy = -36.5123295803977612 Empirical Dispersion Energy = -0.0075156100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8624012988125855 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.3824519 -288.0527843 0.3296675 Dipole Y : 31.0734134 -30.6654468 0.4079666 Dipole Z : -29.4947002 29.0675047 -0.4271956 Magnitude : 0.6764713 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:39:49 2023 Module time: user time = 149.25 seconds = 2.49 minutes system time = 2.77 seconds = 0.05 minutes total time = 14 seconds = 0.23 minutes Total time: user time = 4979.54 seconds = 82.99 minutes system time = 108.40 seconds = 1.81 minutes total time = 495 seconds = 8.25 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:39:49 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.550849952745 0.821201044204 0.741360386690 12.000000000000 C -6.893116687534 0.932597117087 1.613299560697 12.000000000000 C -7.641914129467 -3.270887496406 0.226246225933 12.000000000000 N -8.710291291959 -1.109627461016 1.357786219336 14.003074004430 C -5.268224942521 -3.360816973437 -0.635477530029 12.000000000000 H -7.533702323679 2.529962781127 2.780228470664 1.007825032230 H -1.320592447629 2.686574286190 -0.085202707924 1.007825032230 N -2.558550813744 2.546891002732 1.365209898699 14.003074004430 N -3.646414602129 -1.236737683120 -0.712493849098 14.003074004430 H -3.251954745589 4.282848579121 1.763498492630 1.007825032230 H -1.817971487711 -1.708744685416 -0.333926633721 1.007825032230 H -4.455085863373 -5.125027816718 -1.321331100527 1.007825032230 H -10.275145652923 -0.538601333955 0.397389408432 1.007825032230 H -8.866900589994 -4.928701770031 0.120760989906 1.007825032230 Gh(N) 2.015191691423 -2.338800039499 -1.413134914843 14.003074004430 Gh(C) 3.537195407276 -4.182493701680 -0.202860279957 12.000000000000 Gh(H) 1.315874370342 1.424959243064 -4.382826244177 1.007825032230 Gh(C) 3.073995176569 4.362177253532 -2.682338884467 12.000000000000 Gh(C) 3.082264184973 0.136630453731 -1.236604559606 12.000000000000 Gh(H) 2.451317765958 5.728670332111 -4.099139287411 1.007825032230 Gh(C) 5.269392772592 -3.584631297788 1.504106393503 12.000000000000 Gh(H) 6.300805416014 -5.044817865990 2.533208586512 1.007825032230 Gh(N) 5.752703691271 -1.068777873319 2.257578783965 14.003074004430 Gh(C) 4.807540599197 0.736706290855 0.501734988056 12.000000000000 Gh(H) 7.625547335100 -0.783494573418 2.591748881668 1.007825032230 Gh(N) 1.732661829625 2.045631437652 -2.603257277869 14.003074004430 Gh(N) 5.466547735396 3.295134456817 1.028054006029 14.003074004430 Gh(H) 1.775934020202 -2.798408131487 -3.283301781143 1.007825032230 Gh(H) 5.709681954150 6.798383808725 -0.951384183394 1.007825032230 Gh(C) 4.809818923264 4.944242109841 -0.971172635893 12.000000000000 Gh(H) 7.330458900638 3.440572529548 1.468261482602 1.007825032230 Gh(H) 3.066060921954 -6.152864740740 -0.612069644561 1.007825032230 Nuclear repulsion = 295.935583825078140 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661577 Total Blocks = 4753 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.041279778313 -0.007358638054 0.000419323288 2 0.032074042316 -0.003885535913 -0.012934644771 3 0.002332309439 0.006009826471 0.001773367644 4 -0.008004943397 -0.010547126516 -0.003270347858 5 -0.000947304076 0.010069635732 0.004009671981 6 -0.002743833823 0.003790047785 0.004234753699 7 -0.002747874625 -0.003440426179 0.007989987325 8 0.015762761006 0.015210631923 -0.001259446985 9 0.000238816572 0.000650882702 0.005105667752 10 0.000492097129 -0.006362775536 -0.002583666332 11 -0.000227039729 -0.002477637001 -0.005284084482 12 0.000293155951 0.000150215515 0.001364377579 13 0.004483954630 -0.002341803231 0.001572949356 14 -0.001143341421 0.000658457263 -0.000735906396 15 0.000285925130 -0.000109190005 0.000087259968 16 0.000034724406 -0.000030769383 0.000008644291 17 0.000257572805 0.000051625413 -0.000135396917 18 0.000035469714 0.000023191924 0.000002665896 19 0.000218383019 -0.000126381420 -0.000208024943 20 0.000009965642 0.000001348696 -0.000011015205 21 0.000010605636 -0.000000787496 0.000014070338 22 -0.000000963873 -0.000002696328 0.000000550498 23 0.000018158581 -0.000011570727 0.000005767794 24 0.000073399351 -0.000028772422 -0.000044733095 25 0.000000216328 0.000000595535 -0.000000546658 26 0.000184871899 0.000120566147 -0.000052216417 27 0.000016184013 0.000030410469 0.000025282682 28 0.000186102247 -0.000046478705 -0.000062532326 29 -0.000003733810 0.000005197491 0.000005459497 30 0.000061226446 0.000004436734 -0.000034867876 31 0.000000921289 -0.000000582821 -0.000000205143 32 0.000004939073 -0.000003856755 -0.000002869637 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:39:58 2023 Module time: user time = 76.03 seconds = 1.27 minutes system time = 1.63 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 5055.94 seconds = 84.27 minutes system time = 110.05 seconds = 1.83 minutes total time = 504 seconds = 8.40 minutes Psi4 stopped on: Monday, 04 September 2023 02:39PM Psi4 wall time for execution: 0:00:22.96 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.550849952744646, 0.821201044204229, 0.7413603866896863, -6.893116687534125, 0.9325971170872673, 1.6132995606969138, -7.641914129467118, -3.2708874964064965, 0.226246225933337, -8.710291291958633, -1.1096274610159722, 1.3577862193356016, -5.268224942520687, -3.360816973436855, -0.6354775300292786, -7.533702323679291, 2.5299627811268053, 2.7802284706637264, -1.3205924476294053, 2.6865742861901856, -0.08520270792408391, -2.558550813744422, 2.5468910027315066, 1.3652098986992736, -3.646414602129252, -1.2367376831198587, -0.7124938490984613, -3.25195474558894, 4.282848579121179, 1.7634984926295847, -1.8179714877107582, -1.7087446854163406, -0.3339266337210322, -4.4550858633727515, -5.12502781671838, -1.3213311005271897, -10.275145652923348, -0.5386013339550367, 0.3973894084320883, -8.866900589994346, -4.928701770030762, 0.12076098990647124, 2.0151916914232544, -2.338800039498862, -1.4131349148430659, 3.5371954072763594, -4.182493701679662, -0.2028602799567697, 1.3158743703419344, 1.42495924306374, -4.38282624417657, 3.0739951765691425, 4.362177253532467, -2.6823388844668647, 3.082264184973496, 0.1366304537308191, -1.2366045596063047, 2.4513177659575454, 5.72867033211053, -4.099139287411304, 5.26939277259226, -3.584631297788199, 1.5041063935027768, 6.300805416013648, -5.044817865989708, 2.5332085865115586, 5.752703691271422, -1.0687778733187308, 2.257578783965001, 4.8075405991971625, 0.7367062908552451, 0.5017349880558046, 7.625547335100082, -0.7834945734175376, 2.5917488816682535, 1.7326618296254108, 2.045631437652259, -2.6032572778688525, 5.466547735395647, 3.295134456816872, 1.028054006028965, 1.7759340202021454, -2.798408131486836, -3.283301781142841, 5.709681954150396, 6.798383808725207, -0.951384183394247, 4.809818923263629, 4.944242109841143, -0.9711726358925541, 7.330458900638011, 3.440572529547526, 1.4682614826019007, 3.0660609219539454, -6.152864740740101, -0.612069644560823], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:39:58 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.550849952745 0.821201044204 0.741360386690 12.000000000000 Gh(C) -6.893116687534 0.932597117087 1.613299560697 12.000000000000 Gh(C) -7.641914129467 -3.270887496406 0.226246225933 12.000000000000 Gh(N) -8.710291291959 -1.109627461016 1.357786219336 14.003074004430 Gh(C) -5.268224942521 -3.360816973437 -0.635477530029 12.000000000000 Gh(H) -7.533702323679 2.529962781127 2.780228470664 1.007825032230 Gh(H) -1.320592447629 2.686574286190 -0.085202707924 1.007825032230 Gh(N) -2.558550813744 2.546891002732 1.365209898699 14.003074004430 Gh(N) -3.646414602129 -1.236737683120 -0.712493849098 14.003074004430 Gh(H) -3.251954745589 4.282848579121 1.763498492630 1.007825032230 Gh(H) -1.817971487711 -1.708744685416 -0.333926633721 1.007825032230 Gh(H) -4.455085863373 -5.125027816718 -1.321331100527 1.007825032230 Gh(H) -10.275145652923 -0.538601333955 0.397389408432 1.007825032230 Gh(H) -8.866900589994 -4.928701770031 0.120760989906 1.007825032230 N 2.015191691423 -2.338800039499 -1.413134914843 14.003074004430 C 3.537195407276 -4.182493701680 -0.202860279957 12.000000000000 H 1.315874370342 1.424959243064 -4.382826244177 1.007825032230 C 3.073995176569 4.362177253532 -2.682338884467 12.000000000000 C 3.082264184973 0.136630453731 -1.236604559606 12.000000000000 H 2.451317765958 5.728670332111 -4.099139287411 1.007825032230 C 5.269392772592 -3.584631297788 1.504106393503 12.000000000000 H 6.300805416014 -5.044817865990 2.533208586512 1.007825032230 N 5.752703691271 -1.068777873319 2.257578783965 14.003074004430 C 4.807540599197 0.736706290855 0.501734988056 12.000000000000 H 7.625547335100 -0.783494573418 2.591748881668 1.007825032230 N 1.732661829625 2.045631437652 -2.603257277869 14.003074004430 N 5.466547735396 3.295134456817 1.028054006029 14.003074004430 H 1.775934020202 -2.798408131487 -3.283301781143 1.007825032230 H 5.709681954150 6.798383808725 -0.951384183394 1.007825032230 C 4.809818923264 4.944242109841 -0.971172635893 12.000000000000 H 7.330458900638 3.440572529548 1.468261482602 1.007825032230 H 3.066060921954 -6.152864740740 -0.612069644561 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02701 B = 0.00913 C = 0.00770 [cm^-1] Rotational constants: A = 809.69321 B = 273.77718 C = 230.88020 [MHz] Nuclear repulsion = 522.386863370470564 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661577 Total Blocks = 4753 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.465 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2523 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6144 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.123 [GiB]. Minimum eigenvalue in the overlap matrix is 9.3601677789E-04. Reciprocal condition number of the overlap matrix is 1.6277356503E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.33932010961860 -4.52339e+02 0.00000e+00 @DF-RKS iter 1: -451.86870850171539 4.70612e-01 3.21195e-03 DIIS/ADIIS @DF-RKS iter 2: -451.64279310142189 2.25915e-01 3.95708e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40385401911885 -7.61061e-01 3.70938e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40873427665588 -4.88026e-03 1.78912e-04 DIIS/ADIIS @DF-RKS iter 5: -452.41014665662419 -1.41238e-03 4.82158e-05 DIIS @DF-RKS iter 6: -452.41020636952851 -5.97129e-05 3.09513e-05 DIIS @DF-RKS iter 7: -452.41025668972969 -5.03202e-05 4.20159e-06 DIIS @DF-RKS iter 8: -452.41025743605172 -7.46322e-07 1.81886e-06 DIIS @DF-RKS iter 9: -452.41025758785696 -1.51805e-07 3.57568e-07 DIIS @DF-RKS iter 10: -452.41025759279620 -4.93924e-09 1.79792e-07 DIIS @DF-RKS iter 11: -452.41025759431159 -1.51539e-09 5.89839e-08 DIIS @DF-RKS iter 12: -452.41025759449582 -1.84230e-10 1.11802e-08 DIIS @DF-RKS iter 13: -452.41025759450258 -6.76437e-12 3.60215e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000130914 ; deviation = 1.309e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.342560 2A -14.341905 3A -14.341176 4A -14.340854 5A -10.227531 6A -10.224082 7A -10.204949 8A -10.203423 9A -10.203343 10A -10.202481 11A -0.984380 12A -0.929345 13A -0.927951 14A -0.877001 15A -0.763319 16A -0.709421 17A -0.695227 18A -0.636536 19A -0.561566 20A -0.550054 21A -0.528538 22A -0.511062 23A -0.482770 24A -0.476584 25A -0.453779 26A -0.442516 27A -0.421258 28A -0.408838 29A -0.363851 30A -0.361712 31A -0.356659 32A -0.344567 33A -0.293627 34A -0.264164 35A -0.182037 36A -0.136170 Virtual: 37A 0.008682 38A 0.036130 39A 0.048631 40A 0.059291 41A 0.060974 42A 0.080977 43A 0.094064 44A 0.102429 45A 0.114439 46A 0.120252 47A 0.124460 48A 0.128589 49A 0.141464 50A 0.161698 51A 0.181772 52A 0.187279 53A 0.203614 54A 0.222155 55A 0.230873 56A 0.234631 57A 0.241854 58A 0.267992 59A 0.286783 60A 0.297923 61A 0.305624 62A 0.306378 63A 0.336759 64A 0.342773 65A 0.380707 66A 0.384966 67A 0.402298 68A 0.405082 69A 0.409833 70A 0.419075 71A 0.435374 72A 0.439184 73A 0.459446 74A 0.463380 75A 0.472834 76A 0.477325 77A 0.489928 78A 0.496294 79A 0.506998 80A 0.513527 81A 0.520646 82A 0.532908 83A 0.536417 84A 0.554005 85A 0.556258 86A 0.563567 87A 0.577512 88A 0.582433 89A 0.590333 90A 0.594148 91A 0.614909 92A 0.623074 93A 0.626168 94A 0.634383 95A 0.645683 96A 0.653739 97A 0.666260 98A 0.672583 99A 0.680464 100A 0.689579 101A 0.698038 102A 0.714047 103A 0.722434 104A 0.728230 105A 0.751641 106A 0.754727 107A 0.762009 108A 0.763744 109A 0.770835 110A 0.796538 111A 0.802334 112A 0.815173 113A 0.836858 114A 0.844771 115A 0.859243 116A 0.868536 117A 0.890265 118A 0.899306 119A 0.921201 120A 0.935057 121A 0.944490 122A 0.963891 123A 0.969616 124A 0.987086 125A 1.000763 126A 1.007476 127A 1.011724 128A 1.021154 129A 1.037494 130A 1.041468 131A 1.053248 132A 1.056706 133A 1.067303 134A 1.078581 135A 1.084012 136A 1.090984 137A 1.140710 138A 1.146993 139A 1.157187 140A 1.176628 141A 1.265603 142A 1.272713 143A 1.314568 144A 1.326348 145A 1.331119 146A 1.398857 147A 1.410665 148A 1.415229 149A 1.426512 150A 1.431882 151A 1.442536 152A 1.448833 153A 1.498481 154A 1.503722 155A 1.539835 156A 1.559914 157A 1.569711 158A 1.583475 159A 1.587879 160A 1.593825 161A 1.616372 162A 1.622487 163A 1.634569 164A 1.637439 165A 1.642254 166A 1.650347 167A 1.662952 168A 1.674485 169A 1.679437 170A 1.696228 171A 1.708450 172A 1.716004 173A 1.734833 174A 1.738864 175A 1.746945 176A 1.754866 177A 1.772364 178A 1.775474 179A 1.781201 180A 1.797425 181A 1.811787 182A 1.831864 183A 1.839416 184A 1.848986 185A 1.858254 186A 1.867442 187A 1.893349 188A 1.921618 189A 1.931851 190A 1.947006 191A 1.950289 192A 1.955658 193A 1.964691 194A 1.968856 195A 1.977381 196A 1.989533 197A 1.996952 198A 2.005212 199A 2.015092 200A 2.038822 201A 2.047555 202A 2.060907 203A 2.072239 204A 2.086812 205A 2.097437 206A 2.100520 207A 2.114350 208A 2.118607 209A 2.134809 210A 2.143773 211A 2.152728 212A 2.168914 213A 2.177833 214A 2.197084 215A 2.214387 216A 2.225194 217A 2.236506 218A 2.249064 219A 2.260072 220A 2.276868 221A 2.297726 222A 2.309367 223A 2.329305 224A 2.355189 225A 2.358471 226A 2.364606 227A 2.382132 228A 2.390025 229A 2.395411 230A 2.404364 231A 2.415389 232A 2.432197 233A 2.441116 234A 2.459082 235A 2.462013 236A 2.470267 237A 2.494086 238A 2.512681 239A 2.529546 240A 2.540719 241A 2.543765 242A 2.567650 243A 2.578440 244A 2.603720 245A 2.611301 246A 2.626294 247A 2.636503 248A 2.646712 249A 2.666554 250A 2.673801 251A 2.703353 252A 2.731894 253A 2.748169 254A 2.752926 255A 2.766577 256A 2.790975 257A 2.796289 258A 2.862421 259A 2.883995 260A 2.896629 261A 2.906886 262A 2.917879 263A 2.939787 264A 2.953192 265A 2.964434 266A 2.976426 267A 3.003394 268A 3.021082 269A 3.083589 270A 3.113996 271A 3.196377 272A 3.244793 273A 3.261784 274A 3.321357 275A 3.370243 276A 3.390541 277A 3.395549 278A 3.605667 279A 3.621432 280A 3.639985 281A 3.648709 282A 3.694291 283A 3.735831 284A 3.743551 285A 3.816974 286A 3.876483 287A 3.903978 288A 4.040755 289A 4.091480 290A 4.167879 291A 4.294859 292A 4.350377 293A 4.415063 294A 4.493080 295A 4.621800 296A 4.764312 297A 4.783353 298A 4.822710 299A 5.229268 300A 5.470542 301A 5.547523 302A 5.736361 303A 5.799647 304A 5.886882 305A 5.965468 306A 6.063029 307A 18.103675 308A 18.143707 309A 18.598714 310A 18.702863 311A 25.240010 312A 25.306930 313A 25.356927 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41025759450258 => Energetics <= Nuclear Repulsion Energy = 522.3868633704705644 One-Electron Energy = -1648.1642288114032908 Two-Electron Energy = 724.6106062859735175 DFT Exchange-Correlation Energy = -51.2316296695434019 Empirical Dispersion Energy = -0.0118687700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4102575945025819 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.6883296 287.8266577 1.1383281 Dipole Y : -30.8058262 30.6211031 -0.1847231 Dipole Z : 29.5310356 -30.3736279 -0.8425922 Magnitude : 1.4282420 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:40:13 2023 Module time: user time = 154.71 seconds = 2.58 minutes system time = 3.10 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 5211.89 seconds = 86.86 minutes system time = 113.17 seconds = 1.89 minutes total time = 519 seconds = 8.65 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:40:13 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.550849952745 0.821201044204 0.741360386690 12.000000000000 Gh(C) -6.893116687534 0.932597117087 1.613299560697 12.000000000000 Gh(C) -7.641914129467 -3.270887496406 0.226246225933 12.000000000000 Gh(N) -8.710291291959 -1.109627461016 1.357786219336 14.003074004430 Gh(C) -5.268224942521 -3.360816973437 -0.635477530029 12.000000000000 Gh(H) -7.533702323679 2.529962781127 2.780228470664 1.007825032230 Gh(H) -1.320592447629 2.686574286190 -0.085202707924 1.007825032230 Gh(N) -2.558550813744 2.546891002732 1.365209898699 14.003074004430 Gh(N) -3.646414602129 -1.236737683120 -0.712493849098 14.003074004430 Gh(H) -3.251954745589 4.282848579121 1.763498492630 1.007825032230 Gh(H) -1.817971487711 -1.708744685416 -0.333926633721 1.007825032230 Gh(H) -4.455085863373 -5.125027816718 -1.321331100527 1.007825032230 Gh(H) -10.275145652923 -0.538601333955 0.397389408432 1.007825032230 Gh(H) -8.866900589994 -4.928701770031 0.120760989906 1.007825032230 N 2.015191691423 -2.338800039499 -1.413134914843 14.003074004430 C 3.537195407276 -4.182493701680 -0.202860279957 12.000000000000 H 1.315874370342 1.424959243064 -4.382826244177 1.007825032230 C 3.073995176569 4.362177253532 -2.682338884467 12.000000000000 C 3.082264184973 0.136630453731 -1.236604559606 12.000000000000 H 2.451317765958 5.728670332111 -4.099139287411 1.007825032230 C 5.269392772592 -3.584631297788 1.504106393503 12.000000000000 H 6.300805416014 -5.044817865990 2.533208586512 1.007825032230 N 5.752703691271 -1.068777873319 2.257578783965 14.003074004430 C 4.807540599197 0.736706290855 0.501734988056 12.000000000000 H 7.625547335100 -0.783494573418 2.591748881668 1.007825032230 N 1.732661829625 2.045631437652 -2.603257277869 14.003074004430 N 5.466547735396 3.295134456817 1.028054006029 14.003074004430 H 1.775934020202 -2.798408131487 -3.283301781143 1.007825032230 H 5.709681954150 6.798383808725 -0.951384183394 1.007825032230 C 4.809818923264 4.944242109841 -0.971172635893 12.000000000000 H 7.330458900638 3.440572529548 1.468261482602 1.007825032230 H 3.066060921954 -6.152864740740 -0.612069644561 1.007825032230 Nuclear repulsion = 522.386863370470564 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661577 Total Blocks = 4753 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000089286126 0.000030292283 -0.000065345181 2 -0.000021243072 -0.000000211098 0.000027261519 3 -0.000017066912 -0.000003595519 0.000008282501 4 0.000003803939 -0.000000890442 -0.000001569604 5 -0.000039965074 0.000007895548 -0.000010673816 6 0.000001982753 0.000001606625 -0.000000579118 7 -0.000252886008 0.000257272083 0.000454743866 8 -0.000112510909 -0.000096153751 0.000193071724 9 -0.000203427046 0.000026746969 -0.000104924725 10 -0.000045890649 0.000005589118 0.000024786586 11 -0.000379534845 0.000057367411 0.000845008187 12 -0.000066991411 -0.000029611409 0.000012823230 13 -0.000000263200 -0.000000214060 0.000000019288 14 -0.000000038037 0.000000041169 -0.000000058547 15 0.001679098835 -0.003394705470 0.010895952349 16 0.009506551037 0.010876767546 0.006508525287 17 0.001050384682 -0.000158487704 0.001321531551 18 0.009878898719 -0.003815463389 0.009972541709 19 0.010511553769 -0.001876722748 -0.000298994563 20 -0.000881228565 0.001405838063 -0.001027256080 21 -0.010734873957 0.005203403131 -0.011640570231 22 0.000522384607 -0.000723310287 0.000164569475 23 -0.001688520524 -0.005768132527 -0.000168727817 24 -0.000881532454 -0.001863074536 -0.006832964856 25 -0.004844366186 0.000094690415 -0.001256194913 26 0.001066134574 0.008320538048 0.002543594559 27 -0.000367868105 0.004671983490 -0.002659431185 28 0.001832114782 0.000995477719 -0.001552439377 29 0.000252399775 0.000428365950 -0.000472509565 30 -0.009579274737 -0.011151916415 -0.005175214819 31 -0.005450115801 -0.001088919491 -0.001471671123 32 -0.000649904498 -0.002451847385 -0.000210810923 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:40:21 2023 Module time: user time = 75.72 seconds = 1.26 minutes system time = 1.66 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 5287.99 seconds = 88.13 minutes system time = 114.85 seconds = 1.91 minutes total time = 527 seconds = 8.78 minutes Psi4 stopped on: Monday, 04 September 2023 02:40PM Psi4 wall time for execution: 0:00:23.35 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.265674124147 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.279349671555 -0.013675547408 -8.581535557586 -0.013675547408 -8.581535557586 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.55084995 0.82120104 0.74136039 6.000000 12.000000 -6.89311669 0.93259712 1.61329956 6.000000 12.000000 -7.64191413 -3.27088750 0.22624623 7.000000 14.003074 -8.71029129 -1.10962746 1.35778622 6.000000 12.000000 -5.26822494 -3.36081697 -0.63547753 1.000000 1.007825 -7.53370232 2.52996278 2.78022847 1.000000 1.007825 -1.32059245 2.68657429 -0.08520271 7.000000 14.003074 -2.55855081 2.54689100 1.36520990 7.000000 14.003074 -3.64641460 -1.23673768 -0.71249385 1.000000 1.007825 -3.25195475 4.28284858 1.76349849 1.000000 1.007825 -1.81797149 -1.70874469 -0.33392663 1.000000 1.007825 -4.45508586 -5.12502782 -1.32133110 1.000000 1.007825 -10.27514565 -0.53860133 0.39738941 1.000000 1.007825 -8.86690059 -4.92870177 0.12076099 7.000000 14.003074 2.01519169 -2.33880004 -1.41313491 6.000000 12.000000 3.53719541 -4.18249370 -0.20286028 1.000000 1.007825 1.31587437 1.42495924 -4.38282624 6.000000 12.000000 3.07399518 4.36217725 -2.68233888 6.000000 12.000000 3.08226418 0.13663045 -1.23660456 1.000000 1.007825 2.45131777 5.72867033 -4.09913929 6.000000 12.000000 5.26939277 -3.58463130 1.50410639 1.000000 1.007825 6.30080542 -5.04481787 2.53320859 7.000000 14.003074 5.75270369 -1.06877787 2.25757878 6.000000 12.000000 4.80754060 0.73670629 0.50173499 1.000000 1.007825 7.62554734 -0.78349457 2.59174888 7.000000 14.003074 1.73266183 2.04563144 -2.60325728 7.000000 14.003074 5.46654774 3.29513446 1.02805401 1.000000 1.007825 1.77593402 -2.79840813 -3.28330178 1.000000 1.007825 5.70968195 6.79838381 -0.95138418 6.000000 12.000000 4.80981892 4.94424211 -0.97117264 1.000000 1.007825 7.33045890 3.44057253 1.46826148 1.000000 1.007825 3.06606092 -6.15286474 -0.61206964 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.550850 -2.408206 Y(1) = 0.821201 0.434561 Z(1) = 0.741360 0.392311 X(2) = -6.893117 -3.647680 Y(2) = 0.932597 0.493509 Z(2) = 1.613300 0.853721 X(3) = -7.641914 -4.043927 Y(3) = -3.270887 -1.730879 Z(3) = 0.226246 0.119724 X(4) = -8.710291 -4.609288 Y(4) = -1.109627 -0.587190 Z(4) = 1.357786 0.718510 X(5) = -5.268225 -2.787825 Y(5) = -3.360817 -1.778468 Z(5) = -0.635478 -0.336280 X(6) = -7.533702 -3.986664 Y(6) = 2.529963 1.338799 Z(6) = 2.780228 1.471234 X(7) = -1.320592 -0.698827 Y(7) = 2.686574 1.421674 Z(7) = -0.085203 -0.045087 X(8) = -2.558551 -1.353927 Y(8) = 2.546891 1.347757 Z(8) = 1.365210 0.722438 X(9) = -3.646415 -1.929600 Y(9) = -1.236738 -0.654453 Z(9) = -0.712494 -0.377036 X(10) = -3.251955 -1.720860 Y(10) = 4.282849 2.266386 Z(10) = 1.763498 0.933203 X(11) = -1.817971 -0.962029 Y(11) = -1.708745 -0.904229 Z(11) = -0.333927 -0.176706 X(12) = -4.455086 -2.357530 Y(12) = -5.125028 -2.712048 Z(12) = -1.321331 -0.699218 X(13) = -10.275146 -5.437373 Y(13) = -0.538601 -0.285016 Z(13) = 0.397389 0.210289 X(14) = -8.866901 -4.692162 Y(14) = -4.928702 -2.608157 Z(14) = 0.120761 0.063904 X(15) = 2.015192 1.066394 Y(15) = -2.338800 -1.237640 Z(15) = -1.413135 -0.747799 X(16) = 3.537195 1.871803 Y(16) = -4.182494 -2.213280 Z(16) = -0.202860 -0.107349 X(17) = 1.315874 0.696331 Y(17) = 1.424959 0.754056 Z(17) = -4.382826 -2.319292 X(18) = 3.073995 1.626688 Y(18) = 4.362177 2.308365 Z(18) = -2.682339 -1.419433 X(19) = 3.082264 1.631064 Y(19) = 0.136630 0.072302 Z(19) = -1.236605 -0.654383 X(20) = 2.451318 1.297181 Y(20) = 5.728670 3.031482 Z(20) = -4.099139 -2.169171 X(21) = 5.269393 2.788443 Y(21) = -3.584631 -1.896905 Z(21) = 1.504106 0.795939 X(22) = 6.300805 3.334243 Y(22) = -5.044818 -2.669603 Z(22) = 2.533209 1.340516 X(23) = 5.752704 3.044200 Y(23) = -1.068778 -0.565573 Z(23) = 2.257579 1.194659 X(24) = 4.807541 2.544041 Y(24) = 0.736706 0.389848 Z(24) = 0.501735 0.265507 X(25) = 7.625547 4.035266 Y(25) = -0.783495 -0.414607 Z(25) = 2.591749 1.371494 X(26) = 1.732662 0.916885 Y(26) = 2.045631 1.082502 Z(26) = -2.603257 -1.377584 X(27) = 5.466548 2.892772 Y(27) = 3.295134 1.743710 Z(27) = 1.028054 0.544023 X(28) = 1.775934 0.939784 Y(28) = -2.798408 -1.480854 Z(28) = -3.283302 -1.737448 X(29) = 5.709682 3.021434 Y(29) = 6.798384 3.597550 Z(29) = -0.951384 -0.503451 X(30) = 4.809819 2.545247 Y(30) = 4.944242 2.616380 Z(30) = -0.971173 -0.513922 X(31) = 7.330459 3.879112 Y(31) = 3.440573 1.820673 Z(31) = 1.468261 0.776971 X(32) = 3.066061 1.622490 Y(32) = -6.152865 -3.255956 Z(32) = -0.612070 -0.323893 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.40821 0.36638 0.01804 -2.39016 Y(1) 0.43456 0.07527 -0.00274 0.43182 Z(1) 0.39231 -0.00214 0.03038 0.42269 X(2) -3.64768 -0.26932 0.00295 -3.64473 Y(2) 0.49351 0.04610 0.01844 0.51195 Z(2) 0.85372 0.10931 -0.00296 0.85076 X(3) -4.04393 -0.02845 0.00711 -4.03682 Y(3) -1.73088 -0.06055 -0.01481 -1.74569 Z(3) 0.11972 -0.01675 -0.01044 0.10928 X(4) -4.60929 0.04845 -0.01149 -4.62077 Y(4) -0.58719 0.07603 0.01311 -0.57408 Z(4) 0.71851 0.03352 0.00000 0.71851 X(5) -2.78782 0.02246 -0.01946 -2.80728 Y(5) -1.77847 -0.04144 -0.02181 -1.80028 Z(5) -0.33628 -0.02904 -0.00138 -0.33766 X(6) -3.98666 0.02283 -0.00504 -3.99170 Y(6) 1.33880 -0.03315 0.01474 1.35354 Z(6) 1.47123 -0.02930 0.01563 1.48687 X(7) -0.69883 0.05013 0.02707 -0.67176 Y(7) 1.42167 0.00826 -0.00269 1.41899 Z(7) -0.04509 -0.07498 -0.01857 -0.06366 X(8) -1.35393 -0.17512 -0.02342 -1.37735 Y(8) 1.34776 -0.12201 -0.00502 1.34274 Z(8) 0.72244 0.01629 -0.00668 0.71575 X(9) -1.92960 -0.05653 0.01399 -1.91561 Y(9) -0.65445 -0.01737 -0.01206 -0.66651 Z(9) -0.37704 -0.02011 -0.00979 -0.38683 X(10) -1.72086 -0.01392 -0.00805 -1.72891 Y(10) 2.26639 0.04638 0.02111 2.28750 Z(10) 0.93320 0.02681 0.01479 0.94799 X(11) -0.96203 0.03585 0.01407 -0.94795 Y(11) -0.90423 0.01907 0.01544 -0.88879 Z(11) -0.17671 0.01659 0.00014 -0.17657 X(12) -2.35753 0.00089 0.00982 -2.34771 Y(12) -2.71205 -0.00665 -0.01536 -2.72741 Z(12) -0.69922 -0.00936 -0.01326 -0.71248 X(13) -5.43737 -0.03702 -0.01853 -5.45590 Y(13) -0.28502 0.01808 0.00498 -0.28004 Z(13) 0.21029 -0.02053 -0.00174 0.20855 X(14) -4.69216 0.00579 -0.00704 -4.69920 Y(14) -2.60816 -0.00820 -0.01336 -2.62152 Z(14) 0.06390 0.00744 0.00500 0.06891 X(15) 1.06639 -0.02106 -0.01072 1.05567 Y(15) -1.23764 0.02285 -0.00722 -1.24486 Z(15) -0.74780 -0.09181 -0.03278 -0.78058 X(16) 1.87180 -0.06476 -0.01133 1.86047 Y(16) -2.21328 -0.10501 -0.03237 -2.24565 Z(16) -0.10735 -0.04255 0.00185 -0.10550 X(17) 0.69633 -0.01172 -0.01163 0.68470 Y(17) 0.75406 -0.00050 -0.00681 0.74724 Z(17) -2.31929 -0.01596 -0.01923 -2.33852 X(18) 1.62669 -0.06929 -0.01447 1.61221 Y(18) 2.30836 0.05145 0.02581 2.33417 Z(18) -1.41943 -0.08588 -0.01451 -1.43395 X(19) 1.63106 -0.05852 -0.03838 1.59269 Y(19) 0.07230 0.01690 0.00367 0.07597 Z(19) -0.65438 0.01166 0.00810 -0.64628 X(20) 1.29718 0.00795 -0.00278 1.29440 Y(20) 3.03148 -0.01314 0.00242 3.03390 Z(20) -2.16917 0.00773 -0.00889 -2.17806 X(21) 2.78844 0.08388 0.01368 2.80212 Y(21) -1.89691 -0.03747 -0.02164 -1.91854 Z(21) 0.79594 0.09542 0.02074 0.81667 X(22) 3.33424 -0.00494 0.00781 3.34205 Y(22) -2.66960 0.00650 -0.00645 -2.67605 Z(22) 1.34052 -0.00219 0.00738 1.34790 X(23) 3.04420 0.01553 0.01878 3.06298 Y(23) -0.56557 0.04790 0.00557 -0.56001 Z(23) 1.19466 -0.01220 0.00515 1.19981 X(24) 2.54404 0.00567 -0.00386 2.54018 Y(24) 0.38985 0.01566 0.01018 0.40003 Z(24) 0.26551 0.06993 0.03804 0.30355 X(25) 4.03527 0.03740 0.02360 4.05887 Y(25) -0.41461 -0.00030 0.00410 -0.41050 Z(25) 1.37149 0.01354 0.01338 1.38487 X(26) 0.91689 -0.01350 -0.01421 0.90268 Y(26) 1.08250 -0.06878 -0.01061 1.07189 Z(26) -1.37758 -0.03978 -0.02568 -1.40327 X(27) 2.89277 0.00975 0.01644 2.90921 Y(27) 1.74371 -0.04052 0.00133 1.74504 Z(27) 0.54402 0.00911 0.00572 0.54975 X(28) 0.93978 -0.01009 -0.01325 0.92654 Y(28) -1.48085 -0.00886 -0.00739 -1.48825 Z(28) -1.73745 0.00365 -0.01613 -1.75357 X(29) 3.02143 -0.00207 0.00826 3.02969 Y(29) 3.59755 -0.00402 0.01072 3.60827 Z(29) -0.50345 0.00323 0.00292 -0.50053 X(30) 2.54525 0.07507 0.01115 2.55639 Y(30) 2.61638 0.08622 0.02933 2.64571 Z(30) -0.51392 0.05247 0.00480 -0.50912 X(31) 3.87911 0.04278 0.02365 3.90276 Y(31) 1.82067 0.00996 0.00537 1.82604 Z(31) 0.77697 0.01441 0.01328 0.79025 X(32) 1.62249 0.00529 -0.00280 1.61969 Y(32) -3.25596 0.02121 -0.00605 -3.26201 Z(32) -0.32389 0.00155 -0.00521 -0.32911 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 6 -773.27934967 -1.96e-02 4.45e-02 7.94e-03 o 7.25e-02 2.83e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3901621389 0.4318240106 0.4226914542 C -3.6447282550 0.5119493193 0.8507602414 C -4.0368211210 -1.7456916205 0.1092799790 N -4.6207742424 -0.5740783739 0.7185143385 C -2.8072797924 -1.8002814663 -0.3376647419 H -3.9916986093 1.3535421933 1.4868682436 H -0.6717563619 1.4189863450 -0.0636577534 N -1.3773507624 1.3427398911 0.7157529780 N -1.9156144753 -0.6665122560 -0.3868272794 H -1.7289094924 2.2874970602 0.9479916554 H -0.9479549419 -0.8887885661 -0.1765657860 H -2.3477062897 -2.7274056899 -0.7124803528 H -5.4559020754 -0.2800392497 0.2085536950 H -4.6992007293 -2.6215171956 0.0689073368 N 1.0556691329 -1.2448588622 -0.7805767291 C 1.8604716536 -2.2456462835 -0.1054973694 H 0.6846971379 0.7472432604 -2.3385227809 C 1.6122135621 2.3341725149 -1.4339455165 C 1.5926864504 0.0759712660 -0.6462831373 H 1.2944003647 3.0339038240 -2.1780592320 C 2.8021181907 -1.9185411548 0.8166747961 H 3.3420542602 -2.6760503455 1.3478951609 N 3.0629826404 -0.5600061551 1.1998058801 C 2.5401831701 0.4000307237 0.3035488150 H 4.0588659983 -0.4105037839 1.3848737675 N 0.9026790084 1.0718899719 -1.4032667261 N 2.9092134686 1.7450398569 0.5497474145 H 0.9265366734 -1.4882459945 -1.7535740278 H 3.0296894944 3.6082675053 -0.5005306195 C 2.5563935227 2.6457107589 -0.5091209141 H 3.9027599994 1.8260432543 0.7902492026 H 1.6196924549 -3.2620094121 -0.3291065393 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.390162138859 0.431824010623 0.422691454241 C -3.644728255008 0.511949319297 0.850760241434 C -4.036821121033 -1.745691620535 0.109279978963 N -4.620774242368 -0.574078373925 0.718514338544 C -2.807279792365 -1.800281466292 -0.337664741869 H -3.991698609339 1.353542193257 1.486868243591 H -0.671756361932 1.418986345033 -0.063657753390 N -1.377350762378 1.342739891072 0.715752977962 N -1.915614475258 -0.666512255971 -0.386827279422 H -1.728909492428 2.287497060191 0.947991655359 H -0.947954941900 -0.888788566112 -0.176565785955 H -2.347706289749 -2.727405689882 -0.712480352779 H -5.455902075439 -0.280039249670 0.208553694987 H -4.699200729261 -2.621517195615 0.068907336831 N 1.055669132892 -1.244858862172 -0.780576729087 C 1.860471653602 -2.245646283521 -0.105497369392 H 0.684697137924 0.747243260423 -2.338522780850 C 1.612213562054 2.334172514937 -1.433945516542 C 1.592686450405 0.075971266003 -0.646283137250 H 1.294400364738 3.033903824032 -2.178059232015 C 2.802118190735 -1.918541154756 0.816674796146 H 3.342054260228 -2.676050345497 1.347895160943 N 3.062982640448 -0.560006155097 1.199805880051 C 2.540183170141 0.400030723740 0.303548814980 H 4.058865998298 -0.410503783895 1.384873767511 N 0.902679008361 1.071889971924 -1.403266726097 N 2.909213468634 1.745039856909 0.549747414463 H 0.926536673391 -1.488245994503 -1.753574027798 H 3.029689494391 3.608267505256 -0.500530619505 C 2.556393522676 2.645710758876 -0.509120914119 H 3.902759999364 1.826043254325 0.790249202601 H 1.619692454889 -3.262009412100 -0.329106539292 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.5167518378811025, 0.8160291144741685, 0.7987710840874199, -6.887538203682383, 0.9674440035862768, 1.6077038547386333, -7.6284863362154, -3.2988790623168973, 0.20650923123598666, -8.731997805645102, -1.0848509012655259, 1.3577953170617922, -5.304989965101184, -3.4020389200288994, -0.6380938843561262, -7.543217147021849, 2.5578240445066847, 2.809773765026838, -1.2694355470857182, 2.681495567876094, -0.12029571966982212, -2.602815719585009, 2.537410651852652, 1.352577101829428, -3.6199867201999436, -1.2595256230462744, -0.730997615963461, -3.2671654363941403, 4.322742956550353, 1.7914445978482763, -1.7913752194651575, -1.6795669733901215, -0.3336609785820424, -4.436521910640403, -5.15404978689319, -1.3463927365210508, -10.310160689897423, -0.5291974862553431, 0.3941093659784614, -8.880202386854421, -4.9539495328904035, 0.13021599464537822], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:40:21 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516751837881 0.816029114474 0.798771084087 12.000000000000 C -6.887538203682 0.967444003586 1.607703854739 12.000000000000 C -7.628486336215 -3.298879062317 0.206509231236 12.000000000000 N -8.731997805645 -1.084850901266 1.357795317062 14.003074004430 C -5.304989965101 -3.402038920029 -0.638093884356 12.000000000000 H -7.543217147022 2.557824044507 2.809773765027 1.007825032230 H -1.269435547086 2.681495567876 -0.120295719670 1.007825032230 N -2.602815719585 2.537410651853 1.352577101829 14.003074004430 N -3.619986720200 -1.259525623046 -0.730997615963 14.003074004430 H -3.267165436394 4.322742956550 1.791444597848 1.007825032230 H -1.791375219465 -1.679566973390 -0.333660978582 1.007825032230 H -4.436521910640 -5.154049786893 -1.346392736521 1.007825032230 H -10.310160689897 -0.529197486255 0.394109365978 1.007825032230 H -8.880202386854 -4.953949532890 0.130215994645 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12167 B = 0.01664 C = 0.01475 [cm^-1] Rotational constants: A = 3647.58013 B = 498.98741 C = 442.13137 [MHz] Nuclear repulsion = 294.393608930815049 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295633 Total Blocks = 2228 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.677 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4789 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0515 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.911 [GiB]. Minimum eigenvalue in the overlap matrix is 1.3309748860E-03. Reciprocal condition number of the overlap matrix is 2.3928653074E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.44435062433070 -3.20444e+02 0.00000e+00 @DF-RKS iter 1: -320.40325216261152 4.10985e-02 7.00644e-03 DIIS/ADIIS @DF-RKS iter 2: -320.22774302684525 1.75509e-01 8.43740e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85409458069938 -6.26352e-01 6.89142e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85613497176587 -2.04039e-03 4.73453e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85785322795664 -1.71826e-03 1.51500e-04 DIIS/ADIIS @DF-RKS iter 6: -320.85802997376032 -1.76746e-04 6.41657e-05 DIIS @DF-RKS iter 7: -320.85806608981358 -3.61161e-05 5.22746e-06 DIIS @DF-RKS iter 8: -320.85806625673945 -1.66926e-07 2.76829e-06 DIIS @DF-RKS iter 9: -320.85806632200860 -6.52691e-08 6.48940e-07 DIIS @DF-RKS iter 10: -320.85806632532018 -3.31158e-09 2.14696e-07 DIIS @DF-RKS iter 11: -320.85806632568665 -3.66470e-10 6.97322e-08 DIIS @DF-RKS iter 12: -320.85806632572758 -4.09273e-11 1.73544e-08 DIIS @DF-RKS iter 13: -320.85806632572957 -1.98952e-12 7.13297e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000171513 ; deviation = 1.715e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338553 2A -14.337684 3A -14.322416 4A -10.236633 5A -10.200318 6A -10.194990 7A -10.180479 8A -0.953510 9A -0.894007 10A -0.865118 11A -0.737207 12A -0.688306 13A -0.603215 14A -0.532572 15A -0.510106 16A -0.509124 17A -0.464623 18A -0.446913 19A -0.422112 20A -0.405631 21A -0.380377 22A -0.353423 23A -0.313694 24A -0.282754 25A -0.223993 26A -0.150625 Virtual: 27A 0.031614 28A 0.046940 29A 0.060259 30A 0.086194 31A 0.100416 32A 0.108436 33A 0.110917 34A 0.136989 35A 0.143998 36A 0.200021 37A 0.231210 38A 0.260506 39A 0.322785 40A 0.345883 41A 0.400939 42A 0.423351 43A 0.436477 44A 0.470405 45A 0.480656 46A 0.486151 47A 0.521884 48A 0.529456 49A 0.541931 50A 0.565820 51A 0.579383 52A 0.595217 53A 0.603185 54A 0.616009 55A 0.633186 56A 0.658818 57A 0.666136 58A 0.689741 59A 0.710608 60A 0.752511 61A 0.771737 62A 0.798179 63A 0.822123 64A 0.829292 65A 0.849848 66A 0.879554 67A 0.898244 68A 0.912661 69A 0.957635 70A 0.974870 71A 1.014201 72A 1.024473 73A 1.040349 74A 1.063391 75A 1.074555 76A 1.134826 77A 1.156674 78A 1.233271 79A 1.284571 80A 1.320277 81A 1.356519 82A 1.393996 83A 1.428938 84A 1.450982 85A 1.462079 86A 1.491341 87A 1.531827 88A 1.549845 89A 1.564823 90A 1.584087 91A 1.601343 92A 1.622796 93A 1.650328 94A 1.654949 95A 1.696682 96A 1.726268 97A 1.739049 98A 1.740186 99A 1.783402 100A 1.807091 101A 1.833427 102A 1.867072 103A 1.929757 104A 1.946231 105A 1.974398 106A 1.986530 107A 2.008261 108A 2.013804 109A 2.050191 110A 2.077460 111A 2.093446 112A 2.134923 113A 2.162772 114A 2.219321 115A 2.293702 116A 2.357490 117A 2.374207 118A 2.434183 119A 2.495969 120A 2.509232 121A 2.553463 122A 2.572362 123A 2.596163 124A 2.617829 125A 2.672914 126A 2.696352 127A 2.749148 128A 2.794281 129A 2.840442 130A 2.938547 131A 2.972778 132A 3.142703 133A 3.338039 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.85806632572957 => Energetics <= Nuclear Repulsion Energy = 294.3936089308150486 One-Electron Energy = -1017.1795072929498929 Two-Electron Energy = 438.4079778074183196 DFT Exchange-Correlation Energy = -36.4726326810130743 Empirical Dispersion Energy = -0.0075130900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8580663257295669 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.6404453 -288.2082781 0.4321672 Dipole Y : 31.3250103 -30.9081315 0.4168788 Dipole Z : -29.4439871 29.0301596 -0.4138274 Magnitude : 0.7292528 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:40:25 2023 Module time: user time = 40.37 seconds = 0.67 minutes system time = 0.45 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 5333.62 seconds = 88.89 minutes system time = 115.48 seconds = 1.92 minutes total time = 531 seconds = 8.85 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:40:25 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516751837881 0.816029114474 0.798771084087 12.000000000000 C -6.887538203682 0.967444003586 1.607703854739 12.000000000000 C -7.628486336215 -3.298879062317 0.206509231236 12.000000000000 N -8.731997805645 -1.084850901266 1.357795317062 14.003074004430 C -5.304989965101 -3.402038920029 -0.638093884356 12.000000000000 H -7.543217147022 2.557824044507 2.809773765027 1.007825032230 H -1.269435547086 2.681495567876 -0.120295719670 1.007825032230 N -2.602815719585 2.537410651853 1.352577101829 14.003074004430 N -3.619986720200 -1.259525623046 -0.730997615963 14.003074004430 H -3.267165436394 4.322742956550 1.791444597848 1.007825032230 H -1.791375219465 -1.679566973390 -0.333660978582 1.007825032230 H -4.436521910640 -5.154049786893 -1.346392736521 1.007825032230 H -10.310160689897 -0.529197486255 0.394109365978 1.007825032230 H -8.880202386854 -4.953949532890 0.130215994645 1.007825032230 Nuclear repulsion = 294.393608930815049 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295633 Total Blocks = 2228 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.020552664785 0.011547098380 0.019263712795 2 0.037216709654 0.001030216910 -0.014754815536 3 0.045209340837 -0.009409519361 -0.016492548998 4 -0.021066583272 0.002770638259 0.003495283249 5 -0.051312799329 0.002875130425 0.016135139573 6 -0.005523180958 0.007523367830 0.008545163872 7 0.020451105196 -0.000545331325 -0.016348463032 8 -0.021447758273 -0.017835700082 0.010100038148 9 0.022379965093 -0.006750641871 -0.006786796119 10 -0.004716644324 0.012577143770 0.002527591749 11 -0.002209776415 0.004543734138 -0.004910901494 12 0.005833239984 -0.003786279252 -0.001635277968 13 -0.000471582886 -0.001536869798 0.001208131806 14 -0.003776252221 -0.002992221660 -0.000341655153 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:40:27 2023 Module time: user time = 13.96 seconds = 0.23 minutes system time = 0.29 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 5348.21 seconds = 89.14 minutes system time = 115.80 seconds = 1.93 minutes total time = 533 seconds = 8.88 minutes Psi4 stopped on: Monday, 04 September 2023 02:40PM Psi4 wall time for execution: 0:00:05.15 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [1.994925540266201, -2.3524423143544757, -1.4750762378801292, 3.5157818894860293, -4.2436564505065855, -0.19936113510663464, 1.2938900695602893, 1.4120851112929635, -4.419167593951405, 3.046642088030328, 4.410946782802749, -2.709764305093038, 3.0097411949937865, 0.14356488615023785, -1.2212981289050715, 2.446062186047752, 5.733247318400326, -4.115935433534022, 5.29523595165238, -3.625517342908317, 1.543291698279167, 6.315567248251357, -5.057002250926244, 2.547152700012911, 5.788198317478516, -1.0582582617037901, 2.2673045170097623, 4.800250500063501, 0.7559485096378116, 0.5736241260194253, 7.670145116717128, -0.77573972502621, 2.6170321389273243, 1.7058161050029228, 2.025578483561931, -2.6517897932903205, 5.4976166962112964, 3.297647407566815, 1.03887205151285, 1.7509005579022974, -2.81237733692032, -3.3137746532545918, 5.725283389574885, 6.818637372322531, -0.9458657882707721, 4.830883626752536, 4.999668741453708, -0.962099092427139, 7.375147532190258, 3.4507216439140285, 1.4933545637770715, 3.0607751472101614, -6.164304407534303, -0.6219212253584154], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:40:27 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 1.994925540266 -2.352442314354 -1.475076237880 14.003074004430 C 3.515781889486 -4.243656450507 -0.199361135107 12.000000000000 H 1.293890069560 1.412085111293 -4.419167593951 1.007825032230 C 3.046642088030 4.410946782803 -2.709764305093 12.000000000000 C 3.009741194994 0.143564886150 -1.221298128905 12.000000000000 H 2.446062186048 5.733247318400 -4.115935433534 1.007825032230 C 5.295235951652 -3.625517342908 1.543291698279 12.000000000000 H 6.315567248251 -5.057002250926 2.547152700013 1.007825032230 N 5.788198317479 -1.058258261704 2.267304517010 14.003074004430 C 4.800250500064 0.755948509638 0.573624126019 12.000000000000 H 7.670145116717 -0.775739725026 2.617032138927 1.007825032230 N 1.705816105003 2.025578483562 -2.651789793290 14.003074004430 N 5.497616696211 3.297647407567 1.038872051513 14.003074004430 H 1.750900557902 -2.812377336920 -3.313774653255 1.007825032230 H 5.725283389575 6.818637372323 -0.945865788271 1.007825032230 C 4.830883626753 4.999668741454 -0.962099092427 12.000000000000 H 7.375147532190 3.450721643914 1.493354563777 1.007825032230 H 3.060775147210 -6.164304407534 -0.621921225358 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03431 B = 0.02113 C = 0.01527 [cm^-1] Rotational constants: A = 1028.47807 B = 633.60410 C = 457.77504 [MHz] Nuclear repulsion = 516.902654372707843 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375961 Total Blocks = 2752 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.172 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4271 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6481 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.416 [GiB]. Minimum eigenvalue in the overlap matrix is 1.1052994539E-03. Reciprocal condition number of the overlap matrix is 1.9901449946E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.10257958970925 -4.52103e+02 0.00000e+00 @DF-RKS iter 1: -451.89570517723996 2.06874e-01 5.42797e-03 DIIS/ADIIS @DF-RKS iter 2: -451.73520796721937 1.60497e-01 6.44066e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39473498277471 -6.59527e-01 6.72421e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40027745771914 -5.54247e-03 3.14257e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40165443506510 -1.37698e-03 1.16493e-04 DIIS/ADIIS @DF-RKS iter 6: -452.40177196907661 -1.17534e-04 8.07053e-05 DIIS @DF-RKS iter 7: -452.40188725918847 -1.15290e-04 6.30260e-06 DIIS @DF-RKS iter 8: -452.40188779251764 -5.33329e-07 3.08940e-06 DIIS @DF-RKS iter 9: -452.40188794279601 -1.50278e-07 6.47470e-07 DIIS @DF-RKS iter 10: -452.40188794997715 -7.18114e-09 1.88264e-07 DIIS @DF-RKS iter 11: -452.40188795053149 -5.54337e-10 1.17699e-07 DIIS @DF-RKS iter 12: -452.40188795075534 -2.23849e-10 2.89618e-08 DIIS @DF-RKS iter 13: -452.40188795076830 -1.29603e-11 9.77707e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999696490 ; deviation = -3.035e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.340994 2A -14.340026 3A -14.336707 4A -14.336577 5A -10.228071 6A -10.225610 7A -10.208746 8A -10.207631 9A -10.206915 10A -10.206333 11A -0.972928 12A -0.923374 13A -0.914694 14A -0.868266 15A -0.755059 16A -0.705046 17A -0.682728 18A -0.634464 19A -0.556831 20A -0.553105 21A -0.521364 22A -0.512028 23A -0.476363 24A -0.473192 25A -0.444873 26A -0.435788 27A -0.426517 28A -0.409700 29A -0.364973 30A -0.360525 31A -0.347823 32A -0.339790 33A -0.286832 34A -0.256753 35A -0.179412 36A -0.124792 Virtual: 37A 0.004016 38A 0.042324 39A 0.050708 40A 0.051976 41A 0.066401 42A 0.097004 43A 0.106621 44A 0.118986 45A 0.124765 46A 0.128189 47A 0.161922 48A 0.172567 49A 0.216517 50A 0.228663 51A 0.242857 52A 0.279994 53A 0.297784 54A 0.328459 55A 0.362113 56A 0.390560 57A 0.423505 58A 0.435661 59A 0.454767 60A 0.465024 61A 0.465297 62A 0.484026 63A 0.491964 64A 0.498328 65A 0.506224 66A 0.544430 67A 0.556001 68A 0.560613 69A 0.563760 70A 0.573373 71A 0.577925 72A 0.582863 73A 0.594311 74A 0.628942 75A 0.640840 76A 0.650533 77A 0.661019 78A 0.661203 79A 0.679856 80A 0.689924 81A 0.728128 82A 0.741465 83A 0.761417 84A 0.771180 85A 0.777332 86A 0.824086 87A 0.840015 88A 0.847217 89A 0.887130 90A 0.888326 91A 0.923772 92A 0.941392 93A 0.971426 94A 0.985000 95A 1.001170 96A 1.004477 97A 1.024754 98A 1.029986 99A 1.039183 100A 1.054553 101A 1.056064 102A 1.078242 103A 1.121528 104A 1.140803 105A 1.167146 106A 1.260457 107A 1.283238 108A 1.318826 109A 1.325114 110A 1.341698 111A 1.410327 112A 1.411792 113A 1.417286 114A 1.422533 115A 1.447479 116A 1.485952 117A 1.501704 118A 1.548623 119A 1.559045 120A 1.565485 121A 1.577008 122A 1.578191 123A 1.610595 124A 1.619599 125A 1.626048 126A 1.627682 127A 1.630870 128A 1.652086 129A 1.680545 130A 1.705674 131A 1.719065 132A 1.728063 133A 1.763310 134A 1.774893 135A 1.810434 136A 1.831822 137A 1.838908 138A 1.843657 139A 1.914325 140A 1.939819 141A 1.941356 142A 1.955953 143A 1.960933 144A 1.974761 145A 1.985814 146A 2.037121 147A 2.048627 148A 2.067929 149A 2.081284 150A 2.115194 151A 2.120716 152A 2.176483 153A 2.206328 154A 2.227385 155A 2.279304 156A 2.358871 157A 2.373760 158A 2.382405 159A 2.404922 160A 2.417380 161A 2.433933 162A 2.453979 163A 2.533122 164A 2.554054 165A 2.554593 166A 2.591046 167A 2.605071 168A 2.620878 169A 2.680120 170A 2.703212 171A 2.709278 172A 2.751143 173A 2.866614 174A 2.903493 175A 2.905930 176A 2.914351 177A 2.942873 178A 2.994876 179A 3.349405 180A 3.369973 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40188795076830 => Energetics <= Nuclear Repulsion Energy = 516.9026543727078433 One-Electron Energy = -1637.4789466714173614 Two-Electron Energy = 719.3597853905154125 DFT Exchange-Correlation Energy = -51.1734473525740441 Empirical Dispersion Energy = -0.0119336900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4018879507682414 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.5303531 287.5348794 1.0045263 Dipole Y : -30.8310782 30.6386757 -0.1924025 Dipole Z : 29.5180800 -30.3575926 -0.8395125 Magnitude : 1.3232056 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:40:33 2023 Module time: user time = 62.62 seconds = 1.04 minutes system time = 0.87 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 5411.86 seconds = 90.20 minutes system time = 116.70 seconds = 1.95 minutes total time = 539 seconds = 8.98 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:40:33 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 1.994925540266 -2.352442314354 -1.475076237880 14.003074004430 C 3.515781889486 -4.243656450507 -0.199361135107 12.000000000000 H 1.293890069560 1.412085111293 -4.419167593951 1.007825032230 C 3.046642088030 4.410946782803 -2.709764305093 12.000000000000 C 3.009741194994 0.143564886150 -1.221298128905 12.000000000000 H 2.446062186048 5.733247318400 -4.115935433534 1.007825032230 C 5.295235951652 -3.625517342908 1.543291698279 12.000000000000 H 6.315567248251 -5.057002250926 2.547152700013 1.007825032230 N 5.788198317479 -1.058258261704 2.267304517010 14.003074004430 C 4.800250500064 0.755948509638 0.573624126019 12.000000000000 H 7.670145116717 -0.775739725026 2.617032138927 1.007825032230 N 1.705816105003 2.025578483562 -2.651789793290 14.003074004430 N 5.497616696211 3.297647407567 1.038872051513 14.003074004430 H 1.750900557902 -2.812377336920 -3.313774653255 1.007825032230 H 5.725283389575 6.818637372323 -0.945865788271 1.007825032230 C 4.830883626753 4.999668741454 -0.962099092427 12.000000000000 H 7.375147532190 3.450721643914 1.493354563777 1.007825032230 H 3.060775147210 -6.164304407534 -0.621921225358 1.007825032230 Nuclear repulsion = 516.902654372707843 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375961 Total Blocks = 2752 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.009880552910 0.006624481070 -0.018830797140 2 -0.010037457451 -0.032301670233 -0.009301516401 3 -0.000005556584 0.002284004741 0.007118362547 4 -0.011577365509 0.018507264459 -0.024531329531 5 -0.022987314137 -0.005645672503 -0.024312896424 6 0.004167875502 -0.009530208192 0.009600569524 7 0.021372285768 -0.013251844369 0.020297191738 8 -0.006619762746 0.008578864463 -0.007812723840 9 -0.003597112795 0.012249557385 -0.005466351119 10 0.032235826026 0.011048261570 0.035875270189 11 -0.000077718907 0.000265805590 0.001179468878 12 -0.007902039364 -0.015827965880 -0.007199571213 13 -0.004619515533 -0.012494105732 -0.000277185940 14 0.000294726852 0.002818321979 0.010644976703 15 -0.005315792243 -0.010704472416 -0.001444118259 16 0.019378790687 0.022108598948 0.010361149340 17 0.001599130594 0.000336553375 0.001261396750 18 0.003577308814 0.014914821238 0.002834262738 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:40:35 2023 Module time: user time = 22.91 seconds = 0.38 minutes system time = 0.52 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 5435.49 seconds = 90.59 minutes system time = 117.24 seconds = 1.95 minutes total time = 541 seconds = 9.02 minutes Psi4 stopped on: Monday, 04 September 2023 02:40PM Psi4 wall time for execution: 0:00:08.35 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.5167518378811025, 0.8160291144741685, 0.7987710840874199, -6.887538203682383, 0.9674440035862768, 1.6077038547386333, -7.6284863362154, -3.2988790623168973, 0.20650923123598666, -8.731997805645102, -1.0848509012655259, 1.3577953170617922, -5.304989965101184, -3.4020389200288994, -0.6380938843561262, -7.543217147021849, 2.5578240445066847, 2.809773765026838, -1.2694355470857182, 2.681495567876094, -0.12029571966982212, -2.602815719585009, 2.537410651852652, 1.352577101829428, -3.6199867201999436, -1.2595256230462744, -0.730997615963461, -3.2671654363941403, 4.322742956550353, 1.7914445978482763, -1.7913752194651575, -1.6795669733901215, -0.3336609785820424, -4.436521910640403, -5.15404978689319, -1.3463927365210508, -10.310160689897423, -0.5291974862553431, 0.3941093659784614, -8.880202386854421, -4.9539495328904035, 0.13021599464537822, 1.994925540266201, -2.3524423143544757, -1.4750762378801292, 3.5157818894860293, -4.2436564505065855, -0.19936113510663464, 1.2938900695602893, 1.4120851112929635, -4.419167593951405, 3.046642088030328, 4.410946782802749, -2.709764305093038, 3.0097411949937865, 0.14356488615023785, -1.2212981289050715, 2.446062186047752, 5.733247318400326, -4.115935433534022, 5.29523595165238, -3.625517342908317, 1.543291698279167, 6.315567248251357, -5.057002250926244, 2.547152700012911, 5.788198317478516, -1.0582582617037901, 2.2673045170097623, 4.800250500063501, 0.7559485096378116, 0.5736241260194253, 7.670145116717128, -0.77573972502621, 2.6170321389273243, 1.7058161050029228, 2.025578483561931, -2.6517897932903205, 5.4976166962112964, 3.297647407566815, 1.03887205151285, 1.7509005579022974, -2.81237733692032, -3.3137746532545918, 5.725283389574885, 6.818637372322531, -0.9458657882707721, 4.830883626752536, 4.999668741453708, -0.962099092427139, 7.375147532190258, 3.4507216439140285, 1.4933545637770715, 3.0607751472101614, -6.164304407534303, -0.6219212253584154], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:40:35 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516751837881 0.816029114474 0.798771084087 12.000000000000 C -6.887538203682 0.967444003586 1.607703854739 12.000000000000 C -7.628486336215 -3.298879062317 0.206509231236 12.000000000000 N -8.731997805645 -1.084850901266 1.357795317062 14.003074004430 C -5.304989965101 -3.402038920029 -0.638093884356 12.000000000000 H -7.543217147022 2.557824044507 2.809773765027 1.007825032230 H -1.269435547086 2.681495567876 -0.120295719670 1.007825032230 N -2.602815719585 2.537410651853 1.352577101829 14.003074004430 N -3.619986720200 -1.259525623046 -0.730997615963 14.003074004430 H -3.267165436394 4.322742956550 1.791444597848 1.007825032230 H -1.791375219465 -1.679566973390 -0.333660978582 1.007825032230 H -4.436521910640 -5.154049786893 -1.346392736521 1.007825032230 H -10.310160689897 -0.529197486255 0.394109365978 1.007825032230 H -8.880202386854 -4.953949532890 0.130215994645 1.007825032230 N 1.994925540266 -2.352442314354 -1.475076237880 14.003074004430 C 3.515781889486 -4.243656450507 -0.199361135107 12.000000000000 H 1.293890069560 1.412085111293 -4.419167593951 1.007825032230 C 3.046642088030 4.410946782803 -2.709764305093 12.000000000000 C 3.009741194994 0.143564886150 -1.221298128905 12.000000000000 H 2.446062186048 5.733247318400 -4.115935433534 1.007825032230 C 5.295235951652 -3.625517342908 1.543291698279 12.000000000000 H 6.315567248251 -5.057002250926 2.547152700013 1.007825032230 N 5.788198317479 -1.058258261704 2.267304517010 14.003074004430 C 4.800250500064 0.755948509638 0.573624126019 12.000000000000 H 7.670145116717 -0.775739725026 2.617032138927 1.007825032230 N 1.705816105003 2.025578483562 -2.651789793290 14.003074004430 N 5.497616696211 3.297647407567 1.038872051513 14.003074004430 H 1.750900557902 -2.812377336920 -3.313774653255 1.007825032230 H 5.725283389575 6.818637372323 -0.945865788271 1.007825032230 C 4.830883626753 4.999668741454 -0.962099092427 12.000000000000 H 7.375147532190 3.450721643914 1.493354563777 1.007825032230 H 3.060775147210 -6.164304407534 -0.621921225358 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02652 B = 0.00910 C = 0.00766 [cm^-1] Rotational constants: A = 795.19022 B = 272.80397 C = 229.78734 [MHz] Nuclear repulsion = 1188.140199815529513 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661963 Total Blocks = 4773 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.476 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2535 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7287 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.112 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0648542071E-03. Reciprocal condition number of the overlap matrix is 1.8790102772E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.63360209119912 -7.72634e+02 0.00000e+00 @DF-RKS iter 1: -772.34911388988724 2.84488e-01 4.25776e-03 DIIS/ADIIS @DF-RKS iter 2: -772.00124814338881 3.47866e-01 5.09209e-03 DIIS/ADIIS @DF-RKS iter 3: -773.26439718695190 -1.26315e+00 5.79068e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27311568401842 -8.71850e-03 3.89738e-04 DIIS/ADIIS @DF-RKS iter 5: -773.27941244077238 -6.29676e-03 1.70295e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28080968452230 -1.39724e-03 5.52292e-05 DIIS @DF-RKS iter 7: -773.28095559534290 -1.45911e-04 8.36337e-06 DIIS @DF-RKS iter 8: -773.28095797981439 -2.38447e-06 4.40542e-06 DIIS @DF-RKS iter 9: -773.28095884916218 -8.69348e-07 1.59244e-06 DIIS @DF-RKS iter 10: -773.28095897100263 -1.21840e-07 4.19274e-07 DIIS @DF-RKS iter 11: -773.28095897925095 -8.24832e-09 1.39529e-07 DIIS @DF-RKS iter 12: -773.28095898014874 -8.97785e-10 5.27804e-08 DIIS @DF-RKS iter 13: -773.28095898027755 -1.28807e-10 1.74649e-08 DIIS @DF-RKS iter 14: -773.28095898029039 -1.28466e-11 8.80132e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000376904 ; deviation = 3.769e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.359487 2A -14.358429 3A -14.357681 4A -14.357092 5A -14.304007 6A -14.300892 7A -14.299664 8A -10.248029 9A -10.242203 10A -10.225164 11A -10.223821 12A -10.222313 13A -10.220836 14A -10.208847 15A -10.179285 16A -10.174254 17A -10.153172 18A -0.991551 19A -0.942888 20A -0.932854 21A -0.923551 22A -0.887336 23A -0.867700 24A -0.834864 25A -0.771548 26A -0.721165 27A -0.713055 28A -0.700502 29A -0.661972 30A -0.651950 31A -0.577543 32A -0.573684 33A -0.569406 34A -0.538498 35A -0.529850 36A -0.505643 37A -0.494682 38A -0.492069 39A -0.483932 40A -0.481425 41A -0.462377 42A -0.452985 43A -0.442311 44A -0.439339 45A -0.426204 46A -0.419160 47A -0.397406 48A -0.387022 49A -0.381878 50A -0.375360 51A -0.364146 52A -0.353069 53A -0.351443 54A -0.330367 55A -0.306678 56A -0.287342 57A -0.273060 58A -0.257885 59A -0.198806 60A -0.196531 61A -0.145477 62A -0.125347 Virtual: 63A -0.012725 64A 0.029101 65A 0.034283 66A 0.039284 67A 0.051576 68A 0.055239 69A 0.082203 70A 0.085411 71A 0.089899 72A 0.097433 73A 0.100346 74A 0.112515 75A 0.113443 76A 0.120743 77A 0.127243 78A 0.144454 79A 0.149484 80A 0.151061 81A 0.160404 82A 0.179377 83A 0.193882 84A 0.200539 85A 0.212616 86A 0.224330 87A 0.239318 88A 0.259852 89A 0.264080 90A 0.281855 91A 0.285807 92A 0.313641 93A 0.346582 94A 0.349306 95A 0.369500 96A 0.375854 97A 0.405972 98A 0.418334 99A 0.421771 100A 0.433272 101A 0.442266 102A 0.450042 103A 0.451760 104A 0.456248 105A 0.467319 106A 0.476343 107A 0.482550 108A 0.491818 109A 0.502465 110A 0.504681 111A 0.515412 112A 0.526539 113A 0.539139 114A 0.544776 115A 0.545813 116A 0.553652 117A 0.557186 118A 0.564934 119A 0.568511 120A 0.579261 121A 0.582885 122A 0.591361 123A 0.596593 124A 0.606792 125A 0.611973 126A 0.628299 127A 0.631559 128A 0.636303 129A 0.645505 130A 0.648429 131A 0.655331 132A 0.663226 133A 0.668810 134A 0.671528 135A 0.685751 136A 0.702150 137A 0.711860 138A 0.721624 139A 0.727584 140A 0.741557 141A 0.749071 142A 0.761357 143A 0.769624 144A 0.779129 145A 0.788912 146A 0.803115 147A 0.824546 148A 0.827459 149A 0.850791 150A 0.859900 151A 0.876120 152A 0.880523 153A 0.887450 154A 0.902527 155A 0.906064 156A 0.921398 157A 0.930374 158A 0.940138 159A 0.959237 160A 0.970433 161A 0.980360 162A 0.983013 163A 0.993867 164A 0.995926 165A 1.004262 166A 1.013088 167A 1.024051 168A 1.027650 169A 1.040079 170A 1.040993 171A 1.048502 172A 1.058523 173A 1.073233 174A 1.077094 175A 1.093855 176A 1.102940 177A 1.111092 178A 1.126278 179A 1.134489 180A 1.153841 181A 1.167301 182A 1.188044 183A 1.262762 184A 1.268813 185A 1.294841 186A 1.303214 187A 1.314622 188A 1.326936 189A 1.339787 190A 1.358678 191A 1.382020 192A 1.395427 193A 1.404254 194A 1.413207 195A 1.417381 196A 1.433986 197A 1.445311 198A 1.462203 199A 1.475610 200A 1.476555 201A 1.487964 202A 1.496113 203A 1.522350 204A 1.542787 205A 1.548813 206A 1.553188 207A 1.557254 208A 1.561483 209A 1.571454 210A 1.576054 211A 1.591482 212A 1.597584 213A 1.609950 214A 1.612539 215A 1.617290 216A 1.620457 217A 1.623605 218A 1.633579 219A 1.645477 220A 1.661636 221A 1.679221 222A 1.691748 223A 1.693156 224A 1.706811 225A 1.711681 226A 1.714153 227A 1.730532 228A 1.745674 229A 1.760682 230A 1.764086 231A 1.777916 232A 1.795395 233A 1.805861 234A 1.814531 235A 1.817557 236A 1.825003 237A 1.851270 238A 1.862676 239A 1.870697 240A 1.903951 241A 1.916047 242A 1.924740 243A 1.931638 244A 1.938633 245A 1.949923 246A 1.958288 247A 1.974743 248A 1.982291 249A 1.994268 250A 2.009485 251A 2.021290 252A 2.028926 253A 2.050786 254A 2.055878 255A 2.069172 256A 2.083232 257A 2.091838 258A 2.095281 259A 2.105301 260A 2.115535 261A 2.139346 262A 2.146736 263A 2.164773 264A 2.195709 265A 2.203197 266A 2.233494 267A 2.249599 268A 2.261837 269A 2.289098 270A 2.324246 271A 2.343712 272A 2.366100 273A 2.374876 274A 2.385905 275A 2.395191 276A 2.403432 277A 2.409106 278A 2.418052 279A 2.439110 280A 2.468259 281A 2.525661 282A 2.536177 283A 2.545872 284A 2.547377 285A 2.565628 286A 2.583367 287A 2.588268 288A 2.591574 289A 2.608537 290A 2.623221 291A 2.633268 292A 2.653233 293A 2.678058 294A 2.692797 295A 2.700949 296A 2.709023 297A 2.736970 298A 2.750826 299A 2.795990 300A 2.842504 301A 2.866039 302A 2.889296 303A 2.892862 304A 2.911517 305A 2.926889 306A 2.952555 307A 2.969868 308A 2.985502 309A 3.027721 310A 3.189835 311A 3.333945 312A 3.353999 313A 3.371012 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28095898029039 => Energetics <= Nuclear Repulsion Energy = 1188.1401998155295132 One-Electron Energy = -3408.4782103815991832 Two-Electron Energy = 1534.7430502393001461 DFT Exchange-Correlation Energy = -87.6584528535206857 Empirical Dispersion Energy = -0.0275458000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2809589802903929 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 3.0494633 -0.6733987 2.3760646 Dipole Y : 0.5691643 -0.2694558 0.2997085 Dipole Z : 0.0438765 -1.3274329 -1.2835564 Magnitude : 2.7171723 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:40:52 2023 Module time: user time = 179.96 seconds = 3.00 minutes system time = 4.49 seconds = 0.07 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 5616.50 seconds = 93.61 minutes system time = 121.77 seconds = 2.03 minutes total time = 558 seconds = 9.30 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:40:52 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516751837881 0.816029114474 0.798771084087 12.000000000000 C -6.887538203682 0.967444003586 1.607703854739 12.000000000000 C -7.628486336215 -3.298879062317 0.206509231236 12.000000000000 N -8.731997805645 -1.084850901266 1.357795317062 14.003074004430 C -5.304989965101 -3.402038920029 -0.638093884356 12.000000000000 H -7.543217147022 2.557824044507 2.809773765027 1.007825032230 H -1.269435547086 2.681495567876 -0.120295719670 1.007825032230 N -2.602815719585 2.537410651853 1.352577101829 14.003074004430 N -3.619986720200 -1.259525623046 -0.730997615963 14.003074004430 H -3.267165436394 4.322742956550 1.791444597848 1.007825032230 H -1.791375219465 -1.679566973390 -0.333660978582 1.007825032230 H -4.436521910640 -5.154049786893 -1.346392736521 1.007825032230 H -10.310160689897 -0.529197486255 0.394109365978 1.007825032230 H -8.880202386854 -4.953949532890 0.130215994645 1.007825032230 N 1.994925540266 -2.352442314354 -1.475076237880 14.003074004430 C 3.515781889486 -4.243656450507 -0.199361135107 12.000000000000 H 1.293890069560 1.412085111293 -4.419167593951 1.007825032230 C 3.046642088030 4.410946782803 -2.709764305093 12.000000000000 C 3.009741194994 0.143564886150 -1.221298128905 12.000000000000 H 2.446062186048 5.733247318400 -4.115935433534 1.007825032230 C 5.295235951652 -3.625517342908 1.543291698279 12.000000000000 H 6.315567248251 -5.057002250926 2.547152700013 1.007825032230 N 5.788198317479 -1.058258261704 2.267304517010 14.003074004430 C 4.800250500064 0.755948509638 0.573624126019 12.000000000000 H 7.670145116717 -0.775739725026 2.617032138927 1.007825032230 N 1.705816105003 2.025578483562 -2.651789793290 14.003074004430 N 5.497616696211 3.297647407567 1.038872051513 14.003074004430 H 1.750900557902 -2.812377336920 -3.313774653255 1.007825032230 H 5.725283389575 6.818637372323 -0.945865788271 1.007825032230 C 4.830883626753 4.999668741454 -0.962099092427 12.000000000000 H 7.375147532190 3.450721643914 1.493354563777 1.007825032230 H 3.060775147210 -6.164304407534 -0.621921225358 1.007825032230 Nuclear repulsion = 1188.140199815529513 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661963 Total Blocks = 4773 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.023910272288 0.008686589273 0.018997190140 2 0.038010629526 -0.000475646181 -0.015043163947 3 0.046316375897 -0.008151173382 -0.016300047936 4 -0.019190353312 0.004003474689 0.002886385496 5 -0.052892657156 -0.001980652968 0.015885187103 6 -0.005555635009 0.007808772257 0.007772230441 7 0.016534060800 0.002179709434 -0.013458330652 8 -0.016435926730 -0.017708042945 0.010132631776 9 0.027110379738 -0.005238329716 -0.008914910803 10 -0.003707203681 0.013367958784 0.001508450313 11 -0.006223301548 0.005426876852 -0.001579880736 12 0.005319622400 -0.003228800365 -0.001805047274 13 -0.000402266475 -0.001339758460 0.002055603195 14 -0.003344165746 -0.002678879739 -0.000502648648 15 -0.008816075748 0.005797715778 -0.019204660651 16 -0.012461644444 -0.029457110326 -0.011597309919 17 0.001887189477 0.002328378973 0.006585547264 18 -0.014584004310 0.014706850509 -0.023904570832 19 -0.028988472610 -0.005539478621 -0.024238542018 20 0.004290343694 -0.009210000529 0.009510815398 21 0.022381847223 -0.014332789332 0.020544525764 22 -0.006604336693 0.008464214561 -0.007542958823 23 -0.003209185049 0.011674016319 -0.001613396870 24 0.031681495696 0.010489311103 0.032551044721 25 0.000630499614 0.000160700392 0.000375151378 26 -0.005708675290 -0.015396251274 -0.008217811510 27 -0.004327431043 -0.010497788601 0.003216192377 28 0.001202087138 0.002712877135 0.010782307910 29 -0.005331334717 -0.010542118389 -0.001309359425 30 0.020229298173 0.023402571286 0.009221262269 31 0.002307460132 -0.000001349788 0.000417326730 32 0.003768359668 0.014516460902 0.002827525002 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:41:01 2023 Module time: user time = 75.90 seconds = 1.26 minutes system time = 2.00 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 5692.95 seconds = 94.88 minutes system time = 123.79 seconds = 2.06 minutes total time = 567 seconds = 9.45 minutes Psi4 stopped on: Monday, 04 September 2023 02:41PM Psi4 wall time for execution: 0:00:25.86 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.5167518378811025, 0.8160291144741685, 0.7987710840874199, -6.887538203682383, 0.9674440035862768, 1.6077038547386333, -7.6284863362154, -3.2988790623168973, 0.20650923123598666, -8.731997805645102, -1.0848509012655259, 1.3577953170617922, -5.304989965101184, -3.4020389200288994, -0.6380938843561262, -7.543217147021849, 2.5578240445066847, 2.809773765026838, -1.2694355470857182, 2.681495567876094, -0.12029571966982212, -2.602815719585009, 2.537410651852652, 1.352577101829428, -3.6199867201999436, -1.2595256230462744, -0.730997615963461, -3.2671654363941403, 4.322742956550353, 1.7914445978482763, -1.7913752194651575, -1.6795669733901215, -0.3336609785820424, -4.436521910640403, -5.15404978689319, -1.3463927365210508, -10.310160689897423, -0.5291974862553431, 0.3941093659784614, -8.880202386854421, -4.9539495328904035, 0.13021599464537822, 1.994925540266201, -2.3524423143544757, -1.4750762378801292, 3.5157818894860293, -4.2436564505065855, -0.19936113510663464, 1.2938900695602893, 1.4120851112929635, -4.419167593951405, 3.046642088030328, 4.410946782802749, -2.709764305093038, 3.0097411949937865, 0.14356488615023785, -1.2212981289050715, 2.446062186047752, 5.733247318400326, -4.115935433534022, 5.29523595165238, -3.625517342908317, 1.543291698279167, 6.315567248251357, -5.057002250926244, 2.547152700012911, 5.788198317478516, -1.0582582617037901, 2.2673045170097623, 4.800250500063501, 0.7559485096378116, 0.5736241260194253, 7.670145116717128, -0.77573972502621, 2.6170321389273243, 1.7058161050029228, 2.025578483561931, -2.6517897932903205, 5.4976166962112964, 3.297647407566815, 1.03887205151285, 1.7509005579022974, -2.81237733692032, -3.3137746532545918, 5.725283389574885, 6.818637372322531, -0.9458657882707721, 4.830883626752536, 4.999668741453708, -0.962099092427139, 7.375147532190258, 3.4507216439140285, 1.4933545637770715, 3.0607751472101614, -6.164304407534303, -0.6219212253584154], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:41:01 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516751837881 0.816029114474 0.798771084087 12.000000000000 C -6.887538203682 0.967444003586 1.607703854739 12.000000000000 C -7.628486336215 -3.298879062317 0.206509231236 12.000000000000 N -8.731997805645 -1.084850901266 1.357795317062 14.003074004430 C -5.304989965101 -3.402038920029 -0.638093884356 12.000000000000 H -7.543217147022 2.557824044507 2.809773765027 1.007825032230 H -1.269435547086 2.681495567876 -0.120295719670 1.007825032230 N -2.602815719585 2.537410651853 1.352577101829 14.003074004430 N -3.619986720200 -1.259525623046 -0.730997615963 14.003074004430 H -3.267165436394 4.322742956550 1.791444597848 1.007825032230 H -1.791375219465 -1.679566973390 -0.333660978582 1.007825032230 H -4.436521910640 -5.154049786893 -1.346392736521 1.007825032230 H -10.310160689897 -0.529197486255 0.394109365978 1.007825032230 H -8.880202386854 -4.953949532890 0.130215994645 1.007825032230 Gh(N) 1.994925540266 -2.352442314354 -1.475076237880 14.003074004430 Gh(C) 3.515781889486 -4.243656450507 -0.199361135107 12.000000000000 Gh(H) 1.293890069560 1.412085111293 -4.419167593951 1.007825032230 Gh(C) 3.046642088030 4.410946782803 -2.709764305093 12.000000000000 Gh(C) 3.009741194994 0.143564886150 -1.221298128905 12.000000000000 Gh(H) 2.446062186048 5.733247318400 -4.115935433534 1.007825032230 Gh(C) 5.295235951652 -3.625517342908 1.543291698279 12.000000000000 Gh(H) 6.315567248251 -5.057002250926 2.547152700013 1.007825032230 Gh(N) 5.788198317479 -1.058258261704 2.267304517010 14.003074004430 Gh(C) 4.800250500064 0.755948509638 0.573624126019 12.000000000000 Gh(H) 7.670145116717 -0.775739725026 2.617032138927 1.007825032230 Gh(N) 1.705816105003 2.025578483562 -2.651789793290 14.003074004430 Gh(N) 5.497616696211 3.297647407567 1.038872051513 14.003074004430 Gh(H) 1.750900557902 -2.812377336920 -3.313774653255 1.007825032230 Gh(H) 5.725283389575 6.818637372323 -0.945865788271 1.007825032230 Gh(C) 4.830883626753 4.999668741454 -0.962099092427 12.000000000000 Gh(H) 7.375147532190 3.450721643914 1.493354563777 1.007825032230 Gh(H) 3.060775147210 -6.164304407534 -0.621921225358 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02652 B = 0.00910 C = 0.00766 [cm^-1] Rotational constants: A = 795.19022 B = 272.80397 C = 229.78734 [MHz] Nuclear repulsion = 294.393608930815049 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661963 Total Blocks = 4773 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.476 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2535 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7287 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.112 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0648542071E-03. Reciprocal condition number of the overlap matrix is 1.8790102772E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.44436949067779 -3.20444e+02 0.00000e+00 @DF-RKS iter 1: -320.40444998654573 3.99195e-02 2.97692e-03 DIIS/ADIIS @DF-RKS iter 2: -319.74592287349577 6.58527e-01 4.35658e-03 DIIS/ADIIS @DF-RKS iter 3: -320.82628879430530 -1.08037e+00 7.82941e-04 DIIS/ADIIS @DF-RKS iter 4: -320.84947208857926 -2.31833e-02 4.61379e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85827635209779 -8.80426e-03 1.61546e-04 DIIS/ADIIS @DF-RKS iter 6: -320.85936640692051 -1.09005e-03 6.50393e-05 DIIS @DF-RKS iter 7: -320.85957722740699 -2.10820e-04 1.03247e-05 DIIS @DF-RKS iter 8: -320.85958063063339 -3.40323e-06 6.28851e-06 DIIS @DF-RKS iter 9: -320.85958244494162 -1.81431e-06 8.83941e-07 DIIS @DF-RKS iter 10: -320.85958247482250 -2.98809e-08 4.94662e-07 DIIS @DF-RKS iter 11: -320.85958248683664 -1.20141e-08 9.50405e-08 DIIS @DF-RKS iter 12: -320.85958248737245 -5.35806e-10 1.90732e-08 DIIS @DF-RKS iter 13: -320.85958248739149 -1.90425e-11 1.03965e-08 DIIS @DF-RKS iter 14: -320.85958248739672 -5.22959e-12 1.30145e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000389731 ; deviation = 3.897e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339496 2A -14.339006 3A -14.323215 4A -10.237377 5A -10.200948 6A -10.195633 7A -10.181434 8A -0.954271 9A -0.894722 10A -0.865864 11A -0.737895 12A -0.689005 13A -0.603926 14A -0.533219 15A -0.510745 16A -0.509753 17A -0.465328 18A -0.447520 19A -0.422845 20A -0.406276 21A -0.381182 22A -0.354142 23A -0.314411 24A -0.283595 25A -0.224761 26A -0.151618 Virtual: 27A 0.011549 28A 0.031183 29A 0.046727 30A 0.071776 31A 0.084301 32A 0.091467 33A 0.102141 34A 0.104851 35A 0.118735 36A 0.130970 37A 0.135069 38A 0.141208 39A 0.154285 40A 0.165975 41A 0.194669 42A 0.208554 43A 0.215899 44A 0.226741 45A 0.233216 46A 0.253283 47A 0.271608 48A 0.282606 49A 0.289691 50A 0.318881 51A 0.331917 52A 0.337173 53A 0.342102 54A 0.346890 55A 0.395833 56A 0.400752 57A 0.403023 58A 0.414053 59A 0.423832 60A 0.438972 61A 0.441510 62A 0.457389 63A 0.461917 64A 0.472001 65A 0.478619 66A 0.491150 67A 0.499290 68A 0.500709 69A 0.521436 70A 0.525184 71A 0.538195 72A 0.546828 73A 0.548265 74A 0.558726 75A 0.571693 76A 0.591772 77A 0.597605 78A 0.608102 79A 0.620126 80A 0.622870 81A 0.635813 82A 0.642651 83A 0.649925 84A 0.672488 85A 0.685625 86A 0.696546 87A 0.703516 88A 0.712453 89A 0.713628 90A 0.729943 91A 0.734315 92A 0.749083 93A 0.755216 94A 0.767400 95A 0.776952 96A 0.789461 97A 0.802538 98A 0.814831 99A 0.824267 100A 0.836956 101A 0.840968 102A 0.858692 103A 0.875261 104A 0.892236 105A 0.908215 106A 0.921251 107A 0.925556 108A 0.935267 109A 0.966358 110A 0.974787 111A 0.980526 112A 0.989776 113A 1.014194 114A 1.018113 115A 1.021673 116A 1.042472 117A 1.045497 118A 1.046814 119A 1.074877 120A 1.076506 121A 1.085855 122A 1.132083 123A 1.147161 124A 1.162887 125A 1.195318 126A 1.258803 127A 1.298741 128A 1.326893 129A 1.359127 130A 1.389221 131A 1.395102 132A 1.414484 133A 1.430015 134A 1.435211 135A 1.455680 136A 1.463449 137A 1.498350 138A 1.530695 139A 1.551243 140A 1.569809 141A 1.582627 142A 1.588765 143A 1.609458 144A 1.625394 145A 1.637263 146A 1.643627 147A 1.654033 148A 1.662603 149A 1.671846 150A 1.696975 151A 1.709916 152A 1.713374 153A 1.729454 154A 1.732528 155A 1.738211 156A 1.740396 157A 1.750673 158A 1.767851 159A 1.770522 160A 1.775822 161A 1.792242 162A 1.812825 163A 1.815681 164A 1.832417 165A 1.844616 166A 1.853174 167A 1.878887 168A 1.899621 169A 1.919780 170A 1.930664 171A 1.941240 172A 1.950752 173A 1.961546 174A 1.970921 175A 1.974442 176A 1.984209 177A 1.991844 178A 1.998319 179A 2.015281 180A 2.018527 181A 2.026484 182A 2.048102 183A 2.051945 184A 2.053820 185A 2.065032 186A 2.068877 187A 2.073666 188A 2.083430 189A 2.087444 190A 2.097717 191A 2.116211 192A 2.121939 193A 2.138214 194A 2.162284 195A 2.183173 196A 2.190980 197A 2.200945 198A 2.205047 199A 2.226072 200A 2.239150 201A 2.242962 202A 2.254299 203A 2.263070 204A 2.295652 205A 2.308867 206A 2.327084 207A 2.345214 208A 2.353650 209A 2.357917 210A 2.376896 211A 2.392035 212A 2.395151 213A 2.405575 214A 2.424034 215A 2.434738 216A 2.445535 217A 2.460272 218A 2.485888 219A 2.491736 220A 2.500601 221A 2.520671 222A 2.525446 223A 2.551817 224A 2.558741 225A 2.565361 226A 2.587108 227A 2.593484 228A 2.602169 229A 2.629941 230A 2.640378 231A 2.671713 232A 2.681142 233A 2.690401 234A 2.704392 235A 2.713764 236A 2.725228 237A 2.744725 238A 2.757414 239A 2.772257 240A 2.786067 241A 2.789349 242A 2.809117 243A 2.846953 244A 2.881323 245A 2.901051 246A 2.914775 247A 2.941749 248A 2.948013 249A 2.963923 250A 2.993418 251A 3.010771 252A 3.046133 253A 3.078825 254A 3.117591 255A 3.123085 256A 3.149924 257A 3.173266 258A 3.183477 259A 3.190135 260A 3.214600 261A 3.222624 262A 3.341114 263A 3.356595 264A 3.422128 265A 3.507071 266A 3.577875 267A 3.627929 268A 3.676522 269A 3.684936 270A 3.711688 271A 3.733336 272A 3.748964 273A 3.778396 274A 3.786539 275A 3.864530 276A 3.899001 277A 3.944386 278A 4.031393 279A 4.039926 280A 4.165388 281A 4.230113 282A 4.240396 283A 4.324248 284A 4.398903 285A 4.466400 286A 4.482911 287A 4.625202 288A 4.652093 289A 4.718688 290A 4.758314 291A 4.784380 292A 4.811524 293A 5.084781 294A 5.146958 295A 5.433856 296A 5.507027 297A 5.517263 298A 5.626410 299A 5.751117 300A 5.756866 301A 5.812210 302A 5.880614 303A 5.968053 304A 18.109815 305A 18.133851 306A 18.206772 307A 18.604839 308A 18.674928 309A 18.757734 310A 25.224109 311A 25.260017 312A 25.304247 313A 25.341909 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.85958248739672 => Energetics <= Nuclear Repulsion Energy = 294.3936089308150486 One-Electron Energy = -1017.1445502225001292 Two-Electron Energy = 438.3691554215492374 DFT Exchange-Correlation Energy = -36.4702835272608610 Empirical Dispersion Energy = -0.0075130900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8595824873966649 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.5997784 -288.2082781 0.3915003 Dipole Y : 31.3236189 -30.9081315 0.4154874 Dipole Z : -29.4265061 29.0301596 -0.3963465 Magnitude : 0.6949768 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:41:16 2023 Module time: user time = 160.38 seconds = 2.67 minutes system time = 2.87 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 5854.60 seconds = 97.58 minutes system time = 126.70 seconds = 2.11 minutes total time = 582 seconds = 9.70 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:41:16 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516751837881 0.816029114474 0.798771084087 12.000000000000 C -6.887538203682 0.967444003586 1.607703854739 12.000000000000 C -7.628486336215 -3.298879062317 0.206509231236 12.000000000000 N -8.731997805645 -1.084850901266 1.357795317062 14.003074004430 C -5.304989965101 -3.402038920029 -0.638093884356 12.000000000000 H -7.543217147022 2.557824044507 2.809773765027 1.007825032230 H -1.269435547086 2.681495567876 -0.120295719670 1.007825032230 N -2.602815719585 2.537410651853 1.352577101829 14.003074004430 N -3.619986720200 -1.259525623046 -0.730997615963 14.003074004430 H -3.267165436394 4.322742956550 1.791444597848 1.007825032230 H -1.791375219465 -1.679566973390 -0.333660978582 1.007825032230 H -4.436521910640 -5.154049786893 -1.346392736521 1.007825032230 H -10.310160689897 -0.529197486255 0.394109365978 1.007825032230 H -8.880202386854 -4.953949532890 0.130215994645 1.007825032230 Gh(N) 1.994925540266 -2.352442314354 -1.475076237880 14.003074004430 Gh(C) 3.515781889486 -4.243656450507 -0.199361135107 12.000000000000 Gh(H) 1.293890069560 1.412085111293 -4.419167593951 1.007825032230 Gh(C) 3.046642088030 4.410946782803 -2.709764305093 12.000000000000 Gh(C) 3.009741194994 0.143564886150 -1.221298128905 12.000000000000 Gh(H) 2.446062186048 5.733247318400 -4.115935433534 1.007825032230 Gh(C) 5.295235951652 -3.625517342908 1.543291698279 12.000000000000 Gh(H) 6.315567248251 -5.057002250926 2.547152700013 1.007825032230 Gh(N) 5.788198317479 -1.058258261704 2.267304517010 14.003074004430 Gh(C) 4.800250500064 0.755948509638 0.573624126019 12.000000000000 Gh(H) 7.670145116717 -0.775739725026 2.617032138927 1.007825032230 Gh(N) 1.705816105003 2.025578483562 -2.651789793290 14.003074004430 Gh(N) 5.497616696211 3.297647407567 1.038872051513 14.003074004430 Gh(H) 1.750900557902 -2.812377336920 -3.313774653255 1.007825032230 Gh(H) 5.725283389575 6.818637372323 -0.945865788271 1.007825032230 Gh(C) 4.830883626753 4.999668741454 -0.962099092427 12.000000000000 Gh(H) 7.375147532190 3.450721643914 1.493354563777 1.007825032230 Gh(H) 3.060775147210 -6.164304407534 -0.621921225358 1.007825032230 Nuclear repulsion = 294.393608930815049 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661963 Total Blocks = 4773 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.020435530696 0.011357722907 0.019425510234 2 0.037203349785 0.001162006091 -0.014711413099 3 0.045167348211 -0.009429896975 -0.016503223219 4 -0.021231074452 0.002678481206 0.003580612424 5 -0.051154346016 0.003003535304 0.016313768743 6 -0.005526772225 0.007526303302 0.008534058068 7 0.020387744779 -0.000546189934 -0.016153777336 8 -0.021818326911 -0.017730886341 0.010239592987 9 0.021447692689 -0.006712748649 -0.006489375350 10 -0.004832406719 0.012541609460 0.002409625030 11 -0.002237828168 0.004656223146 -0.005402435627 12 0.005819474238 -0.003821766799 -0.001629433673 13 -0.000440887671 -0.001544943410 0.001160488795 14 -0.003793764054 -0.002999542727 -0.000351475512 15 0.000298467218 -0.000117579422 0.000077617481 16 0.000040724884 -0.000031850660 0.000006184026 17 0.000266617218 0.000050312755 -0.000138249473 18 0.000038756988 0.000025003623 -0.000003207893 19 0.000224133983 -0.000137070219 -0.000216090352 20 0.000010528781 0.000000816447 -0.000011546901 21 0.000008565621 -0.000001845184 0.000016405280 22 -0.000000731640 -0.000002346553 0.000000407363 23 0.000015953600 -0.000010575151 0.000002762579 24 0.000074252730 -0.000029769569 -0.000040762180 25 0.000000173548 0.000000627951 -0.000000291549 26 0.000192312127 0.000121172622 -0.000039692584 27 0.000015754111 0.000030035022 0.000023926472 28 0.000187387188 -0.000043857463 -0.000061844865 29 -0.000003555672 0.000004541862 0.000005021434 30 0.000053108371 0.000003795949 -0.000029216862 31 0.000000848993 -0.000000789597 -0.000000635336 32 0.000005375980 -0.000004305576 -0.000002772052 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:41:25 2023 Module time: user time = 76.10 seconds = 1.27 minutes system time = 1.62 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 5931.26 seconds = 98.85 minutes system time = 128.34 seconds = 2.14 minutes total time = 591 seconds = 9.85 minutes Psi4 stopped on: Monday, 04 September 2023 02:41PM Psi4 wall time for execution: 0:00:23.89 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.5167518378811025, 0.8160291144741685, 0.7987710840874199, -6.887538203682383, 0.9674440035862768, 1.6077038547386333, -7.6284863362154, -3.2988790623168973, 0.20650923123598666, -8.731997805645102, -1.0848509012655259, 1.3577953170617922, -5.304989965101184, -3.4020389200288994, -0.6380938843561262, -7.543217147021849, 2.5578240445066847, 2.809773765026838, -1.2694355470857182, 2.681495567876094, -0.12029571966982212, -2.602815719585009, 2.537410651852652, 1.352577101829428, -3.6199867201999436, -1.2595256230462744, -0.730997615963461, -3.2671654363941403, 4.322742956550353, 1.7914445978482763, -1.7913752194651575, -1.6795669733901215, -0.3336609785820424, -4.436521910640403, -5.15404978689319, -1.3463927365210508, -10.310160689897423, -0.5291974862553431, 0.3941093659784614, -8.880202386854421, -4.9539495328904035, 0.13021599464537822, 1.994925540266201, -2.3524423143544757, -1.4750762378801292, 3.5157818894860293, -4.2436564505065855, -0.19936113510663464, 1.2938900695602893, 1.4120851112929635, -4.419167593951405, 3.046642088030328, 4.410946782802749, -2.709764305093038, 3.0097411949937865, 0.14356488615023785, -1.2212981289050715, 2.446062186047752, 5.733247318400326, -4.115935433534022, 5.29523595165238, -3.625517342908317, 1.543291698279167, 6.315567248251357, -5.057002250926244, 2.547152700012911, 5.788198317478516, -1.0582582617037901, 2.2673045170097623, 4.800250500063501, 0.7559485096378116, 0.5736241260194253, 7.670145116717128, -0.77573972502621, 2.6170321389273243, 1.7058161050029228, 2.025578483561931, -2.6517897932903205, 5.4976166962112964, 3.297647407566815, 1.03887205151285, 1.7509005579022974, -2.81237733692032, -3.3137746532545918, 5.725283389574885, 6.818637372322531, -0.9458657882707721, 4.830883626752536, 4.999668741453708, -0.962099092427139, 7.375147532190258, 3.4507216439140285, 1.4933545637770715, 3.0607751472101614, -6.164304407534303, -0.6219212253584154], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:41:25 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.516751837881 0.816029114474 0.798771084087 12.000000000000 Gh(C) -6.887538203682 0.967444003586 1.607703854739 12.000000000000 Gh(C) -7.628486336215 -3.298879062317 0.206509231236 12.000000000000 Gh(N) -8.731997805645 -1.084850901266 1.357795317062 14.003074004430 Gh(C) -5.304989965101 -3.402038920029 -0.638093884356 12.000000000000 Gh(H) -7.543217147022 2.557824044507 2.809773765027 1.007825032230 Gh(H) -1.269435547086 2.681495567876 -0.120295719670 1.007825032230 Gh(N) -2.602815719585 2.537410651853 1.352577101829 14.003074004430 Gh(N) -3.619986720200 -1.259525623046 -0.730997615963 14.003074004430 Gh(H) -3.267165436394 4.322742956550 1.791444597848 1.007825032230 Gh(H) -1.791375219465 -1.679566973390 -0.333660978582 1.007825032230 Gh(H) -4.436521910640 -5.154049786893 -1.346392736521 1.007825032230 Gh(H) -10.310160689897 -0.529197486255 0.394109365978 1.007825032230 Gh(H) -8.880202386854 -4.953949532890 0.130215994645 1.007825032230 N 1.994925540266 -2.352442314354 -1.475076237880 14.003074004430 C 3.515781889486 -4.243656450507 -0.199361135107 12.000000000000 H 1.293890069560 1.412085111293 -4.419167593951 1.007825032230 C 3.046642088030 4.410946782803 -2.709764305093 12.000000000000 C 3.009741194994 0.143564886150 -1.221298128905 12.000000000000 H 2.446062186048 5.733247318400 -4.115935433534 1.007825032230 C 5.295235951652 -3.625517342908 1.543291698279 12.000000000000 H 6.315567248251 -5.057002250926 2.547152700013 1.007825032230 N 5.788198317479 -1.058258261704 2.267304517010 14.003074004430 C 4.800250500064 0.755948509638 0.573624126019 12.000000000000 H 7.670145116717 -0.775739725026 2.617032138927 1.007825032230 N 1.705816105003 2.025578483562 -2.651789793290 14.003074004430 N 5.497616696211 3.297647407567 1.038872051513 14.003074004430 H 1.750900557902 -2.812377336920 -3.313774653255 1.007825032230 H 5.725283389575 6.818637372323 -0.945865788271 1.007825032230 C 4.830883626753 4.999668741454 -0.962099092427 12.000000000000 H 7.375147532190 3.450721643914 1.493354563777 1.007825032230 H 3.060775147210 -6.164304407534 -0.621921225358 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02652 B = 0.00910 C = 0.00766 [cm^-1] Rotational constants: A = 795.19022 B = 272.80397 C = 229.78734 [MHz] Nuclear repulsion = 516.902654372707843 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661963 Total Blocks = 4773 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.476 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2535 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7287 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.112 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0648542071E-03. Reciprocal condition number of the overlap matrix is 1.8790102772E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.10261390041870 -4.52103e+02 0.00000e+00 @DF-RKS iter 1: -451.89969911178832 2.02915e-01 3.12087e-03 DIIS/ADIIS @DF-RKS iter 2: -451.71683555583695 1.82864e-01 3.76542e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39952091031262 -6.82685e-01 4.04878e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40534439390950 -5.82348e-03 1.98580e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40692668708243 -1.58229e-03 8.29280e-05 DIIS @DF-RKS iter 6: -452.40717858974506 -2.51903e-04 4.62482e-05 DIIS @DF-RKS iter 7: -452.40729171942849 -1.13130e-04 3.36957e-06 DIIS @DF-RKS iter 8: -452.40729207853104 -3.59103e-07 2.04091e-06 DIIS @DF-RKS iter 9: -452.40729226941374 -1.90883e-07 5.45175e-07 DIIS @DF-RKS iter 10: -452.40729228180447 -1.23907e-08 2.38851e-07 DIIS @DF-RKS iter 11: -452.40729228470366 -2.89918e-09 4.67420e-08 DIIS @DF-RKS iter 12: -452.40729228483502 -1.31365e-10 1.46689e-08 DIIS @DF-RKS iter 13: -452.40729228484292 -7.90124e-12 9.27565e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000050114 ; deviation = 5.011e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.343660 2A -14.342859 3A -14.341252 4A -14.340594 5A -10.231022 6A -10.227422 7A -10.210895 8A -10.209486 9A -10.208691 10A -10.207947 11A -0.975472 12A -0.926066 13A -0.917238 14A -0.871010 15A -0.757072 16A -0.707053 17A -0.685027 18A -0.636770 19A -0.559121 20A -0.555181 21A -0.523621 22A -0.514480 23A -0.478928 24A -0.475281 25A -0.447294 26A -0.437931 27A -0.428516 28A -0.411651 29A -0.367264 30A -0.362743 31A -0.350020 32A -0.342362 33A -0.289372 34A -0.258621 35A -0.181812 36A -0.128423 Virtual: 37A 0.002025 38A 0.038390 39A 0.047725 40A 0.049354 41A 0.063296 42A 0.081791 43A 0.095486 44A 0.102088 45A 0.113146 46A 0.121440 47A 0.124444 48A 0.128665 49A 0.140874 50A 0.160614 51A 0.171486 52A 0.186712 53A 0.202478 54A 0.214540 55A 0.225877 56A 0.235728 57A 0.242830 58A 0.267550 59A 0.278448 60A 0.290779 61A 0.301922 62A 0.307624 63A 0.326843 64A 0.339701 65A 0.362836 66A 0.382045 67A 0.391671 68A 0.404127 69A 0.407778 70A 0.422044 71A 0.435516 72A 0.438243 73A 0.452853 74A 0.462671 75A 0.474738 76A 0.479164 77A 0.492575 78A 0.495885 79A 0.507054 80A 0.514122 81A 0.520710 82A 0.535887 83A 0.542334 84A 0.553579 85A 0.557321 86A 0.559701 87A 0.571473 88A 0.578025 89A 0.585621 90A 0.587015 91A 0.611795 92A 0.624409 93A 0.631271 94A 0.638833 95A 0.650626 96A 0.653672 97A 0.663698 98A 0.672651 99A 0.679555 100A 0.688068 101A 0.699148 102A 0.715524 103A 0.722523 104A 0.727053 105A 0.752622 106A 0.758146 107A 0.761596 108A 0.765604 109A 0.771848 110A 0.798105 111A 0.802531 112A 0.814157 113A 0.835714 114A 0.848465 115A 0.858586 116A 0.867712 117A 0.890985 118A 0.895929 119A 0.914725 120A 0.931444 121A 0.940796 122A 0.963929 123A 0.967972 124A 0.983422 125A 0.993268 126A 1.000444 127A 1.006474 128A 1.013060 129A 1.028887 130A 1.032353 131A 1.047200 132A 1.049307 133A 1.059744 134A 1.068858 135A 1.080016 136A 1.090125 137A 1.132018 138A 1.140745 139A 1.149102 140A 1.169815 141A 1.272343 142A 1.283316 143A 1.312233 144A 1.324460 145A 1.328068 146A 1.400471 147A 1.410099 148A 1.411059 149A 1.419083 150A 1.422988 151A 1.434940 152A 1.447169 153A 1.489479 154A 1.494211 155A 1.542721 156A 1.558578 157A 1.564759 158A 1.568178 159A 1.579164 160A 1.603484 161A 1.608846 162A 1.615662 163A 1.620344 164A 1.624451 165A 1.632622 166A 1.647463 167A 1.655368 168A 1.672437 169A 1.680506 170A 1.700401 171A 1.710193 172A 1.717605 173A 1.725065 174A 1.737359 175A 1.738935 176A 1.756137 177A 1.762461 178A 1.770909 179A 1.777708 180A 1.794705 181A 1.809178 182A 1.823867 183A 1.828148 184A 1.838840 185A 1.852068 186A 1.862884 187A 1.890245 188A 1.916612 189A 1.936561 190A 1.940693 191A 1.945882 192A 1.950762 193A 1.955483 194A 1.964246 195A 1.973635 196A 1.976016 197A 1.991172 198A 2.002023 199A 2.015915 200A 2.040313 201A 2.046436 202A 2.057524 203A 2.067426 204A 2.069160 205A 2.092636 206A 2.099112 207A 2.107510 208A 2.112845 209A 2.127587 210A 2.134274 211A 2.149529 212A 2.167056 213A 2.176411 214A 2.197724 215A 2.204810 216A 2.220761 217A 2.227796 218A 2.240728 219A 2.258073 220A 2.266196 221A 2.289665 222A 2.302191 223A 2.315445 224A 2.343451 225A 2.354981 226A 2.359939 227A 2.376276 228A 2.385140 229A 2.395267 230A 2.398686 231A 2.402780 232A 2.415421 233A 2.421935 234A 2.437692 235A 2.452086 236A 2.464678 237A 2.501316 238A 2.504869 239A 2.519964 240A 2.544867 241A 2.551209 242A 2.563268 243A 2.578870 244A 2.593145 245A 2.600862 246A 2.622484 247A 2.629239 248A 2.637394 249A 2.662042 250A 2.672810 251A 2.690822 252A 2.711122 253A 2.718992 254A 2.739374 255A 2.757218 256A 2.788529 257A 2.790426 258A 2.841671 259A 2.871405 260A 2.883314 261A 2.899519 262A 2.903515 263A 2.921339 264A 2.944006 265A 2.952943 266A 2.961494 267A 3.003055 268A 3.018901 269A 3.077872 270A 3.107043 271A 3.197008 272A 3.247864 273A 3.264863 274A 3.330833 275A 3.349257 276A 3.369912 277A 3.388472 278A 3.600578 279A 3.617559 280A 3.626882 281A 3.664468 282A 3.678736 283A 3.711800 284A 3.720098 285A 3.808036 286A 3.851530 287A 3.899964 288A 4.037449 289A 4.077426 290A 4.144462 291A 4.276608 292A 4.337555 293A 4.389851 294A 4.454102 295A 4.613018 296A 4.708559 297A 4.729837 298A 4.788920 299A 5.126163 300A 5.380357 301A 5.599483 302A 5.682066 303A 5.780443 304A 5.820323 305A 5.857770 306A 5.967464 307A 18.102694 308A 18.144015 309A 18.594459 310A 18.695588 311A 25.231871 312A 25.315353 313A 25.351611 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40729228484292 => Energetics <= Nuclear Repulsion Energy = 516.9026543727078433 One-Electron Energy = -1637.3217117353660797 Two-Electron Energy = 719.1873514452015570 DFT Exchange-Correlation Energy = -51.1636526773861391 Empirical Dispersion Energy = -0.0119336900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4072922848429243 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.3713026 287.5348794 1.1635768 Dipole Y : -30.8178320 30.6386757 -0.1791563 Dipole Z : 29.5210397 -30.3575926 -0.8365528 Magnitude : 1.4442398 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:41:40 2023 Module time: user time = 152.77 seconds = 2.55 minutes system time = 3.28 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 6085.22 seconds = 101.42 minutes system time = 131.66 seconds = 2.19 minutes total time = 606 seconds = 10.10 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:41:40 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.516751837881 0.816029114474 0.798771084087 12.000000000000 Gh(C) -6.887538203682 0.967444003586 1.607703854739 12.000000000000 Gh(C) -7.628486336215 -3.298879062317 0.206509231236 12.000000000000 Gh(N) -8.731997805645 -1.084850901266 1.357795317062 14.003074004430 Gh(C) -5.304989965101 -3.402038920029 -0.638093884356 12.000000000000 Gh(H) -7.543217147022 2.557824044507 2.809773765027 1.007825032230 Gh(H) -1.269435547086 2.681495567876 -0.120295719670 1.007825032230 Gh(N) -2.602815719585 2.537410651853 1.352577101829 14.003074004430 Gh(N) -3.619986720200 -1.259525623046 -0.730997615963 14.003074004430 Gh(H) -3.267165436394 4.322742956550 1.791444597848 1.007825032230 Gh(H) -1.791375219465 -1.679566973390 -0.333660978582 1.007825032230 Gh(H) -4.436521910640 -5.154049786893 -1.346392736521 1.007825032230 Gh(H) -10.310160689897 -0.529197486255 0.394109365978 1.007825032230 Gh(H) -8.880202386854 -4.953949532890 0.130215994645 1.007825032230 N 1.994925540266 -2.352442314354 -1.475076237880 14.003074004430 C 3.515781889486 -4.243656450507 -0.199361135107 12.000000000000 H 1.293890069560 1.412085111293 -4.419167593951 1.007825032230 C 3.046642088030 4.410946782803 -2.709764305093 12.000000000000 C 3.009741194994 0.143564886150 -1.221298128905 12.000000000000 H 2.446062186048 5.733247318400 -4.115935433534 1.007825032230 C 5.295235951652 -3.625517342908 1.543291698279 12.000000000000 H 6.315567248251 -5.057002250926 2.547152700013 1.007825032230 N 5.788198317479 -1.058258261704 2.267304517010 14.003074004430 C 4.800250500064 0.755948509638 0.573624126019 12.000000000000 H 7.670145116717 -0.775739725026 2.617032138927 1.007825032230 N 1.705816105003 2.025578483562 -2.651789793290 14.003074004430 N 5.497616696211 3.297647407567 1.038872051513 14.003074004430 H 1.750900557902 -2.812377336920 -3.313774653255 1.007825032230 H 5.725283389575 6.818637372323 -0.945865788271 1.007825032230 C 4.830883626753 4.999668741454 -0.962099092427 12.000000000000 H 7.375147532190 3.450721643914 1.493354563777 1.007825032230 H 3.060775147210 -6.164304407534 -0.621921225358 1.007825032230 Nuclear repulsion = 516.902654372707843 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661963 Total Blocks = 4773 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000090954615 0.000035652853 -0.000078963134 2 -0.000023159236 0.000001334564 0.000027969410 3 -0.000019037300 -0.000004946475 0.000009351322 4 0.000005068461 -0.000001386712 -0.000001108767 5 -0.000041485337 0.000014570990 -0.000008542808 6 0.000002354121 0.000001859179 -0.000000427703 7 -0.000131835992 0.000230309870 0.000547647859 8 -0.000159504461 -0.000075716007 0.000163717256 9 -0.000207575059 0.000011935352 -0.000066478177 10 -0.000046812533 0.000004903109 0.000021148648 11 -0.000339758174 0.000073392127 0.000907566148 12 -0.000084335608 -0.000039527670 0.000016060493 13 -0.000000361580 -0.000000138623 0.000000126739 14 -0.000000317559 0.000000182235 0.000000049922 15 -0.009490348004 0.005891105422 -0.019273678177 16 -0.010475265414 -0.031684546619 -0.009780217948 17 0.000479999555 0.002178966360 0.006637811995 18 -0.012210054154 0.017949425440 -0.024482425987 19 -0.024156738268 -0.005654112700 -0.023464928693 20 0.004257516604 -0.009476730814 0.009514099367 21 0.021548716221 -0.013595965726 0.020325309267 22 -0.006648004261 0.008553069224 -0.007713350461 23 -0.003341013957 0.012190274164 -0.004447562709 24 0.032013776169 0.010842860587 0.035117187354 25 0.000088013918 0.000256658158 0.000990904121 26 -0.007363287956 -0.015471045220 -0.008546653854 27 -0.004125718298 -0.011725356607 0.000556159710 28 0.000891515079 0.002742649326 0.010218654646 29 -0.005317343089 -0.010647907495 -0.001425988371 30 0.019539410480 0.022325884035 0.010427775532 31 0.001775407412 0.000246901668 0.001026571520 32 0.003665723502 0.014775203998 0.002808332095 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:41:48 2023 Module time: user time = 73.56 seconds = 1.23 minutes system time = 1.69 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 6159.24 seconds = 102.65 minutes system time = 133.37 seconds = 2.22 minutes total time = 614 seconds = 10.23 minutes Psi4 stopped on: Monday, 04 September 2023 02:41PM Psi4 wall time for execution: 0:00:23.08 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.259954276498 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.274038484549 -0.014084208051 -8.837973982533 -0.014084208051 -8.837973982533 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.51675184 0.81602911 0.79877108 6.000000 12.000000 -6.88753820 0.96744400 1.60770385 6.000000 12.000000 -7.62848634 -3.29887906 0.20650923 7.000000 14.003074 -8.73199781 -1.08485090 1.35779532 6.000000 12.000000 -5.30498997 -3.40203892 -0.63809388 1.000000 1.007825 -7.54321715 2.55782404 2.80977377 1.000000 1.007825 -1.26943555 2.68149557 -0.12029572 7.000000 14.003074 -2.60281572 2.53741065 1.35257710 7.000000 14.003074 -3.61998672 -1.25952562 -0.73099762 1.000000 1.007825 -3.26716544 4.32274296 1.79144460 1.000000 1.007825 -1.79137522 -1.67956697 -0.33366098 1.000000 1.007825 -4.43652191 -5.15404979 -1.34639274 1.000000 1.007825 -10.31016069 -0.52919749 0.39410937 1.000000 1.007825 -8.88020239 -4.95394953 0.13021599 7.000000 14.003074 1.99492554 -2.35244231 -1.47507624 6.000000 12.000000 3.51578189 -4.24365645 -0.19936114 1.000000 1.007825 1.29389007 1.41208511 -4.41916759 6.000000 12.000000 3.04664209 4.41094678 -2.70976431 6.000000 12.000000 3.00974119 0.14356489 -1.22129813 1.000000 1.007825 2.44606219 5.73324732 -4.11593543 6.000000 12.000000 5.29523595 -3.62551734 1.54329170 1.000000 1.007825 6.31556725 -5.05700225 2.54715270 7.000000 14.003074 5.78819832 -1.05825826 2.26730452 6.000000 12.000000 4.80025050 0.75594851 0.57362413 1.000000 1.007825 7.67014512 -0.77573973 2.61703214 7.000000 14.003074 1.70581611 2.02557848 -2.65178979 7.000000 14.003074 5.49761670 3.29764741 1.03887205 1.000000 1.007825 1.75090056 -2.81237734 -3.31377465 1.000000 1.007825 5.72528339 6.81863737 -0.94586579 6.000000 12.000000 4.83088363 4.99966874 -0.96209909 1.000000 1.007825 7.37514753 3.45072164 1.49335456 1.000000 1.007825 3.06077515 -6.16430441 -0.62192123 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.516752 -2.390162 Y(1) = 0.816029 0.431824 Z(1) = 0.798771 0.422691 X(2) = -6.887538 -3.644728 Y(2) = 0.967444 0.511949 Z(2) = 1.607704 0.850760 X(3) = -7.628486 -4.036821 Y(3) = -3.298879 -1.745692 Z(3) = 0.206509 0.109280 X(4) = -8.731998 -4.620774 Y(4) = -1.084851 -0.574078 Z(4) = 1.357795 0.718514 X(5) = -5.304990 -2.807280 Y(5) = -3.402039 -1.800281 Z(5) = -0.638094 -0.337665 X(6) = -7.543217 -3.991699 Y(6) = 2.557824 1.353542 Z(6) = 2.809774 1.486868 X(7) = -1.269436 -0.671756 Y(7) = 2.681496 1.418986 Z(7) = -0.120296 -0.063658 X(8) = -2.602816 -1.377351 Y(8) = 2.537411 1.342740 Z(8) = 1.352577 0.715753 X(9) = -3.619987 -1.915614 Y(9) = -1.259526 -0.666512 Z(9) = -0.730998 -0.386827 X(10) = -3.267165 -1.728909 Y(10) = 4.322743 2.287497 Z(10) = 1.791445 0.947992 X(11) = -1.791375 -0.947955 Y(11) = -1.679567 -0.888789 Z(11) = -0.333661 -0.176566 X(12) = -4.436522 -2.347706 Y(12) = -5.154050 -2.727406 Z(12) = -1.346393 -0.712480 X(13) = -10.310161 -5.455902 Y(13) = -0.529197 -0.280039 Z(13) = 0.394109 0.208554 X(14) = -8.880202 -4.699201 Y(14) = -4.953950 -2.621517 Z(14) = 0.130216 0.068907 X(15) = 1.994926 1.055669 Y(15) = -2.352442 -1.244859 Z(15) = -1.475076 -0.780577 X(16) = 3.515782 1.860472 Y(16) = -4.243656 -2.245646 Z(16) = -0.199361 -0.105497 X(17) = 1.293890 0.684697 Y(17) = 1.412085 0.747243 Z(17) = -4.419168 -2.338523 X(18) = 3.046642 1.612214 Y(18) = 4.410947 2.334173 Z(18) = -2.709764 -1.433946 X(19) = 3.009741 1.592686 Y(19) = 0.143565 0.075971 Z(19) = -1.221298 -0.646283 X(20) = 2.446062 1.294400 Y(20) = 5.733247 3.033904 Z(20) = -4.115935 -2.178059 X(21) = 5.295236 2.802118 Y(21) = -3.625517 -1.918541 Z(21) = 1.543292 0.816675 X(22) = 6.315567 3.342054 Y(22) = -5.057002 -2.676050 Z(22) = 2.547153 1.347895 X(23) = 5.788198 3.062983 Y(23) = -1.058258 -0.560006 Z(23) = 2.267305 1.199806 X(24) = 4.800251 2.540183 Y(24) = 0.755949 0.400031 Z(24) = 0.573624 0.303549 X(25) = 7.670145 4.058866 Y(25) = -0.775740 -0.410504 Z(25) = 2.617032 1.384874 X(26) = 1.705816 0.902679 Y(26) = 2.025578 1.071890 Z(26) = -2.651790 -1.403267 X(27) = 5.497617 2.909213 Y(27) = 3.297647 1.745040 Z(27) = 1.038872 0.549747 X(28) = 1.750901 0.926537 Y(28) = -2.812377 -1.488246 Z(28) = -3.313775 -1.753574 X(29) = 5.725283 3.029689 Y(29) = 6.818637 3.608268 Z(29) = -0.945866 -0.500531 X(30) = 4.830884 2.556394 Y(30) = 4.999669 2.645711 Z(30) = -0.962099 -0.509121 X(31) = 7.375148 3.902760 Y(31) = 3.450722 1.826043 Z(31) = 1.493355 0.790249 X(32) = 3.060775 1.619692 Y(32) = -6.164304 -3.262009 Z(32) = -0.621921 -0.329107 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.39016 0.19721 0.00708 -2.38308 Y(1) 0.43182 -0.07283 0.00470 0.43653 Z(1) 0.42269 -0.15583 0.00104 0.42373 X(2) -3.64473 -0.31346 -0.01521 -3.65994 Y(2) 0.51195 0.00502 0.00951 0.52145 Z(2) 0.85076 0.12452 0.01083 0.86159 X(3) -4.03682 -0.38209 -0.02236 -4.05918 Y(3) -1.74569 0.06695 -0.00223 -1.74793 Z(3) 0.10928 0.13428 0.00526 0.11454 X(4) -4.62077 0.15679 0.01472 -4.60605 Y(4) -0.57408 -0.03375 0.00225 -0.57183 Z(4) 0.71851 -0.02309 0.00146 0.71997 X(5) -2.80728 0.43673 0.02917 -2.77811 Y(5) -1.80028 0.01750 -0.00972 -1.81000 Z(5) -0.33766 -0.12947 -0.01176 -0.34943 X(6) -3.99170 0.04576 0.00680 -3.98489 Y(6) 1.35354 -0.06429 -0.01267 1.34087 Z(6) 1.48687 -0.06413 -0.01096 1.47591 X(7) -0.67176 -0.13783 -0.01198 -0.68374 Y(7) 1.41899 -0.01607 -0.00107 1.41792 Z(7) -0.06366 0.11700 0.01063 -0.05303 X(8) -1.37735 0.13104 0.00402 -1.37334 Y(8) 1.34274 0.14613 0.00621 1.34895 Z(8) 0.71575 -0.08098 -0.01184 0.70392 X(9) -1.91561 -0.23275 -0.01891 -1.93452 Y(9) -0.66651 0.04357 0.00084 -0.66567 Z(9) -0.38683 0.07535 0.00384 -0.38299 X(10) -1.72891 0.02920 0.00212 -1.72679 Y(10) 2.28750 -0.11039 -0.00970 2.27779 Z(10) 0.94799 -0.01323 -0.00024 0.94775 X(11) -0.94795 0.04824 0.00790 -0.94006 Y(11) -0.88879 -0.04318 -0.00273 -0.89152 Z(11) -0.17657 0.01644 0.00156 -0.17500 X(12) -2.34771 -0.04464 -0.00639 -2.35409 Y(12) -2.72741 0.02598 0.00833 -2.71907 Z(12) -0.71248 0.01505 0.00317 -0.70931 X(13) -5.45590 0.00356 -0.00492 -5.46082 Y(13) -0.28004 0.01097 0.00272 -0.27732 Z(13) 0.20855 -0.01733 -0.00351 0.20505 X(14) -4.69920 0.02740 0.00353 -4.69567 Y(14) -2.62152 0.02201 0.00332 -2.61820 Z(14) 0.06891 0.00406 0.00111 0.07002 X(15) 1.05567 0.07831 0.00863 1.06430 Y(15) -1.24486 -0.05478 0.00069 -1.24417 Z(15) -0.78058 0.15521 0.00944 -0.77114 X(16) 1.86047 0.09940 0.01294 1.87341 Y(16) -2.24565 0.24751 0.01319 -2.23246 Z(16) -0.10550 0.09165 0.01378 -0.09172 X(17) 0.68470 -0.00935 -0.00146 0.68323 Y(17) 0.74724 -0.01963 -0.00321 0.74404 Z(17) -2.33852 -0.05935 -0.00681 -2.34533 X(18) 1.61221 0.11526 0.01367 1.62588 Y(18) 2.33417 -0.12556 -0.00095 2.33322 Z(18) -1.43395 0.19732 0.01779 -1.41615 X(19) 1.59269 0.23104 -0.00045 1.59223 Y(19) 0.07597 0.04444 -0.00033 0.07564 Z(19) -0.64628 0.20490 0.00394 -0.64234 X(20) 1.29440 -0.03452 -0.00175 1.29265 Y(20) 3.03390 0.07633 0.00372 3.03762 Z(20) -2.17806 -0.07916 -0.00440 -2.18246 X(21) 2.80212 -0.18287 -0.01807 2.78405 Y(21) -1.91854 0.11523 0.00213 -1.91642 Z(21) 0.81667 -0.16889 -0.01579 0.80088 X(22) 3.34205 0.05417 0.00325 3.34530 Y(22) -2.67605 -0.06997 -0.00372 -2.67977 Z(22) 1.34790 0.06297 0.00417 1.35206 X(23) 3.06298 0.02868 -0.00029 3.06270 Y(23) -0.56001 -0.09675 -0.00514 -0.56515 Z(23) 1.19981 0.02171 -0.00250 1.19731 X(24) 2.54018 -0.26223 -0.00829 2.53190 Y(24) 0.40003 -0.08836 -0.00221 0.39782 Z(24) 0.30355 -0.27476 -0.00430 0.29925 X(25) 4.05887 -0.00383 0.00294 4.06181 Y(25) -0.41050 -0.00139 0.00127 -0.40924 Z(25) 1.38487 -0.00465 0.00014 1.38502 X(26) 0.90268 0.05306 0.00772 0.91040 Y(26) 1.07189 0.13078 0.00554 1.07743 Z(26) -1.40327 0.05628 0.00719 -1.39608 X(27) 2.90921 0.03985 0.00041 2.90962 Y(27) 1.74504 0.09307 0.00369 1.74873 Z(27) 0.54975 -0.01943 -0.00409 0.54565 X(28) 0.92654 -0.00344 -0.00075 0.92579 Y(28) -1.48825 -0.02334 -0.00133 -1.48958 Z(28) -1.75357 -0.09285 -0.00783 -1.76141 X(29) 3.02969 0.04388 0.00261 3.03230 Y(29) 3.60827 0.08736 0.00473 3.61300 Z(29) -0.50053 0.01098 0.00129 -0.49924 X(30) 2.55639 -0.16490 -0.01753 2.53887 Y(30) 2.64571 -0.19099 -0.01090 2.63481 Z(30) -0.50912 -0.07566 -0.01218 -0.52130 X(31) 3.90276 -0.01755 0.00260 3.90536 Y(31) 1.82604 -0.00073 -0.00066 1.82539 Z(31) 0.79025 -0.00538 0.00103 0.79128 X(32) 1.61969 -0.03027 -0.00178 1.61791 Y(32) -3.26201 -0.12078 -0.00627 -3.26828 Z(32) -0.32911 -0.02353 -0.00148 -0.33058 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 7 -773.27403848 5.31e-03 5.30e-02 1.49e-02 o 5.51e-02 1.59e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3830797123 0.4365286811 0.4237316672 C -3.6599367950 0.5214545436 0.8615894591 C -4.0591847767 -1.7479255699 0.1145408689 N -4.6060526964 -0.5718264503 0.7199693703 C -2.7781119765 -1.8100011571 -0.3494269423 H -3.9848947441 1.3408724478 1.4759054897 H -0.6837398085 1.4179202351 -0.0530271156 N -1.3733351792 1.3489520052 0.7039176844 N -1.9345244494 -0.6656737214 -0.3829899957 H -1.7267898739 2.2777932287 0.9477534807 H -0.9400553514 -0.8915210547 -0.1750009333 H -2.3540919054 -2.7190733049 -0.7093121265 H -5.4608174703 -0.2773216839 0.2050461879 H -4.6956672057 -2.6181958745 0.0700176775 N 1.0642965513 -1.2441663484 -0.7711371640 C 1.8734079686 -2.2324568669 -0.0917196369 H 0.6832340190 0.7440380032 -2.3453307000 C 1.6258802403 2.3332206085 -1.4161519381 C 1.5922348118 0.0756379731 -0.6423392757 H 1.2926522649 3.0376223173 -2.1824589473 C 2.7840490146 -1.9164161445 0.8008846781 H 3.3453019997 -2.6797700423 1.3520637659 N 3.0626955392 -0.5651471805 1.1973084115 C 2.5318964444 0.3978227577 0.2992514053 H 4.0618053468 -0.4092350229 1.3850157508 N 0.9104027131 1.0774279606 -1.3960754224 N 2.9096249811 1.7487320160 0.5456528788 H 0.9257885055 -1.4895779604 -1.7614063845 H 3.0323037488 3.6129982648 -0.4992383672 C 2.5388675229 2.6348128761 -0.5212995441 H 3.9053605982 1.8253850632 0.7912816855 H 1.6179113800 -3.2682772920 -0.3305848114 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.383079712326 0.436528681147 0.423731667194 C -3.659936795026 0.521454543620 0.861589459125 C -4.059184776723 -1.747925569941 0.114540868873 N -4.606052696394 -0.571826450349 0.719969370263 C -2.778111976451 -1.810001157138 -0.349426942326 H -3.984894744082 1.340872447815 1.475905489723 H -0.683739808537 1.417920235108 -0.053027115591 N -1.373335179159 1.348952005164 0.703917684402 N -1.934524449447 -0.665673721383 -0.382989995686 H -1.726789873867 2.277793228692 0.947753480737 H -0.940055351373 -0.891521054699 -0.175000933333 H -2.354091905421 -2.719073304943 -0.709312126504 H -5.460817470319 -0.277321683860 0.205046187947 H -4.695667205739 -2.618195874476 0.070017677544 N 1.064296551333 -1.244166348424 -0.771137163965 C 1.873407968613 -2.232456866923 -0.091719636937 H 0.683234019013 0.744038003159 -2.345330700012 C 1.625880240346 2.333220608503 -1.416151938054 C 1.592234811829 0.075637973115 -0.642339275740 H 1.292652264914 3.037622317310 -2.182458947338 C 2.784049014619 -1.916416144481 0.800884678119 H 3.345301999665 -2.679770042330 1.352063765868 N 3.062695539217 -0.565147180532 1.197308411539 C 2.531896444433 0.397822757676 0.299251405329 H 4.061805346794 -0.409235022940 1.385015750783 N 0.910402713133 1.077427960562 -1.396075422439 N 2.909624981077 1.748732015953 0.545652878774 H 0.925788505461 -1.489577960402 -1.761406384470 H 3.032303748798 3.612998264835 -0.499238367230 C 2.538867522915 2.634812876139 -0.521299544059 H 3.905360598173 1.825385063247 0.791281685483 H 1.617911379970 -3.268277291970 -0.330584811370 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.503367991430401, 0.8249196532756822, 0.8007368016799223, -6.916278179085045, 0.9854062743165107, 1.6281681103268788, -7.6707475206334035, -3.3031006148739364, 0.216450872342887, -8.704178115611196, -1.0805953824516938, 1.3605449285163296, -5.2498707813469085, -3.420406473752595, -0.6603212218514557, -7.5303597050922635, 2.533881695542723, 2.7890571626366296, -1.2920809792086052, 2.6794809120992475, -0.10020672568928769, -2.5952273670675803, 2.549149846146362, 1.330211638386343, -3.6557213924563348, -1.2579410223287018, -0.7237462006363462, -3.2631599378229423, 4.304405372649628, 1.7909945130413896, -1.7764471568656406, -1.6847306284596675, -0.3307038356989613, -4.448588975403668, -5.138303861385529, -1.3404056565589402, -10.319449440017838, -0.5240620311471327, 0.38748113828990416, -8.873524995140226, -4.9476731455633205, 0.13231423449806134], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:41:48 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.503367991430 0.824919653276 0.800736801680 12.000000000000 C -6.916278179085 0.985406274317 1.628168110327 12.000000000000 C -7.670747520633 -3.303100614874 0.216450872343 12.000000000000 N -8.704178115611 -1.080595382452 1.360544928516 14.003074004430 C -5.249870781347 -3.420406473753 -0.660321221851 12.000000000000 H -7.530359705092 2.533881695543 2.789057162637 1.007825032230 H -1.292080979209 2.679480912099 -0.100206725689 1.007825032230 N -2.595227367068 2.549149846146 1.330211638386 14.003074004430 N -3.655721392456 -1.257941022329 -0.723746200636 14.003074004430 H -3.263159937823 4.304405372650 1.790994513041 1.007825032230 H -1.776447156866 -1.684730628460 -0.330703835699 1.007825032230 H -4.448588975404 -5.138303861386 -1.340405656559 1.007825032230 H -10.319449440018 -0.524062031147 0.387481138290 1.007825032230 H -8.873524995140 -4.947673145563 0.132314234498 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12091 B = 0.01664 C = 0.01474 [cm^-1] Rotational constants: A = 3624.79129 B = 498.96924 C = 441.80507 [MHz] Nuclear repulsion = 294.115823723664903 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295600 Total Blocks = 2218 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.677 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4788 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0289 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.911 [GiB]. Minimum eigenvalue in the overlap matrix is 1.4563757578E-03. Reciprocal condition number of the overlap matrix is 2.6276345323E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.43988787825054 -3.20440e+02 0.00000e+00 @DF-RKS iter 1: -320.41323607183489 2.66518e-02 6.96985e-03 DIIS/ADIIS @DF-RKS iter 2: -320.24787282053853 1.65363e-01 8.34602e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85397512285385 -6.06102e-01 8.48528e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85682781638525 -2.85269e-03 6.07839e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85985297227199 -3.02516e-03 1.77470e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86010880583018 -2.55834e-04 7.10951e-05 DIIS @DF-RKS iter 7: -320.86015115930439 -4.23535e-05 4.85898e-06 DIIS @DF-RKS iter 8: -320.86015128682163 -1.27517e-07 3.29207e-06 DIIS @DF-RKS iter 9: -320.86015137432980 -8.75082e-08 7.26037e-07 DIIS @DF-RKS iter 10: -320.86015137789400 -3.56420e-09 2.57879e-07 DIIS @DF-RKS iter 11: -320.86015137844936 -5.55360e-10 7.88692e-08 DIIS @DF-RKS iter 12: -320.86015137850200 -5.26370e-11 2.36711e-08 DIIS @DF-RKS iter 13: -320.86015137850643 -4.43379e-12 7.56867e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000166107 ; deviation = 1.661e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339894 2A -14.338019 3A -14.322478 4A -10.239375 5A -10.199880 6A -10.196087 7A -10.178482 8A -0.955651 9A -0.896469 10A -0.869079 11A -0.732099 12A -0.677716 13A -0.611367 14A -0.533812 15A -0.515312 16A -0.507869 17A -0.466528 18A -0.446909 19A -0.431117 20A -0.397972 21A -0.381055 22A -0.365029 23A -0.312741 24A -0.282111 25A -0.218922 26A -0.142994 Virtual: 27A 0.023369 28A 0.047466 29A 0.061853 30A 0.085494 31A 0.099392 32A 0.110054 33A 0.112075 34A 0.142499 35A 0.146757 36A 0.204848 37A 0.240394 38A 0.261278 39A 0.318463 40A 0.339857 41A 0.403350 42A 0.420971 43A 0.440356 44A 0.473926 45A 0.484978 46A 0.491909 47A 0.524462 48A 0.532736 49A 0.540344 50A 0.565178 51A 0.582527 52A 0.593004 53A 0.599079 54A 0.615969 55A 0.625355 56A 0.648961 57A 0.670870 58A 0.691730 59A 0.706208 60A 0.750168 61A 0.776548 62A 0.796931 63A 0.825091 64A 0.830227 65A 0.848667 66A 0.883058 67A 0.899351 68A 0.910178 69A 0.953267 70A 0.971556 71A 1.008743 72A 1.023093 73A 1.035929 74A 1.052414 75A 1.071174 76A 1.128877 77A 1.154773 78A 1.235764 79A 1.295329 80A 1.321309 81A 1.355402 82A 1.397433 83A 1.428956 84A 1.449435 85A 1.462398 86A 1.491962 87A 1.529171 88A 1.546282 89A 1.565912 90A 1.581989 91A 1.604714 92A 1.630739 93A 1.657455 94A 1.659113 95A 1.706784 96A 1.726319 97A 1.740170 98A 1.744686 99A 1.787697 100A 1.806759 101A 1.828121 102A 1.869233 103A 1.927524 104A 1.938920 105A 1.969621 106A 1.990457 107A 2.000111 108A 2.028708 109A 2.052469 110A 2.063607 111A 2.081360 112A 2.124946 113A 2.164505 114A 2.223131 115A 2.312194 116A 2.373497 117A 2.386693 118A 2.430897 119A 2.504813 120A 2.530208 121A 2.559500 122A 2.571359 123A 2.604088 124A 2.631051 125A 2.678616 126A 2.699881 127A 2.779853 128A 2.809652 129A 2.835726 130A 2.923974 131A 2.952216 132A 3.155318 133A 3.356212 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86015137850643 => Energetics <= Nuclear Repulsion Energy = 294.1158237236649029 One-Electron Energy = -1016.6050460940322182 Two-Electron Energy = 438.1119673893068125 DFT Exchange-Correlation Energy = -36.4753623274458931 Empirical Dispersion Energy = -0.0075340700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8601513785064299 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.7098397 -288.2310862 0.4787536 Dipole Y : 31.2363256 -30.7817946 0.4545310 Dipole Z : -29.4060116 29.0078108 -0.3982008 Magnitude : 0.7709522 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:41:52 2023 Module time: user time = 38.91 seconds = 0.65 minutes system time = 0.43 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6203.21 seconds = 103.39 minutes system time = 133.98 seconds = 2.23 minutes total time = 618 seconds = 10.30 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:41:52 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.503367991430 0.824919653276 0.800736801680 12.000000000000 C -6.916278179085 0.985406274317 1.628168110327 12.000000000000 C -7.670747520633 -3.303100614874 0.216450872343 12.000000000000 N -8.704178115611 -1.080595382452 1.360544928516 14.003074004430 C -5.249870781347 -3.420406473753 -0.660321221851 12.000000000000 H -7.530359705092 2.533881695543 2.789057162637 1.007825032230 H -1.292080979209 2.679480912099 -0.100206725689 1.007825032230 N -2.595227367068 2.549149846146 1.330211638386 14.003074004430 N -3.655721392456 -1.257941022329 -0.723746200636 14.003074004430 H -3.263159937823 4.304405372650 1.790994513041 1.007825032230 H -1.776447156866 -1.684730628460 -0.330703835699 1.007825032230 H -4.448588975404 -5.138303861386 -1.340405656559 1.007825032230 H -10.319449440018 -0.524062031147 0.387481138290 1.007825032230 H -8.873524995140 -4.947673145563 0.132314234498 1.007825032230 Nuclear repulsion = 294.115823723664903 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295600 Total Blocks = 2218 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.011341240201 0.010605708112 0.009467342076 2 -0.005340091911 0.019165140022 0.008113400398 3 -0.028162947340 -0.013645501389 0.003963837921 4 0.006212347512 0.000082230425 0.009659911168 5 0.031104849026 -0.017354833916 -0.015495481806 6 0.003678422578 -0.009596832425 -0.005529124875 7 0.006685030088 -0.002509719553 -0.002052092859 8 -0.010420267310 -0.007734627923 -0.001598644469 9 -0.016051969952 -0.004954137649 -0.006691516345 10 -0.002929278047 0.004692664746 0.000830016790 11 0.015152939047 -0.001572286971 0.000068770895 12 -0.006847593800 0.014988265089 0.006898858619 13 -0.010594023568 0.001860296281 -0.006870096949 14 0.006176024649 0.005983946049 -0.000758389224 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:41:53 2023 Module time: user time = 13.39 seconds = 0.22 minutes system time = 0.26 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 6216.91 seconds = 103.62 minutes system time = 134.26 seconds = 2.24 minutes total time = 619 seconds = 10.32 minutes Psi4 stopped on: Monday, 04 September 2023 02:41PM Psi4 wall time for execution: 0:00:04.89 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0112289982886997, -2.3511336530318205, -1.4572380450553615, 3.5402279819290747, -4.218732065382978, -0.1733249941371122, 1.2911251755309374, 1.4060280529023166, -4.432032696651851, 3.0724683670473127, 4.409147940345211, -2.676139314958278, 3.008887721776786, 0.14293505387223165, -1.2138453107742502, 2.442758756140824, 5.740274252294239, -4.124249690523715, 5.2610901574808295, -3.621501655475543, 1.513452699720445, 6.321704586313609, -5.064031459210942, 2.5550302216455405, 5.7876557747820945, -1.0679733917800145, 2.262584985516376, 4.784590857999491, 0.7517760584818517, 0.5655031987310614, 7.675699680360493, -0.7733421143025022, 2.6173004484246816, 1.7204117916946835, 2.0360437653723946, -2.638200198892617, 5.498394342026352, 3.3046245769706015, 1.0311345004497672, 1.7494867254185988, -2.8148943876782875, -3.32857566228039, 5.730223614427819, 6.8275772122922085, -0.9434237853849272, 4.7977642871295, 4.979074727732222, -0.9851133675968582, 7.380061951700843, 3.4494778430388044, 1.4953056736531787, 3.057409403405357, -6.176148983876631, -0.624714754724532], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:41:53 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.011228998289 -2.351133653032 -1.457238045055 14.003074004430 C 3.540227981929 -4.218732065383 -0.173324994137 12.000000000000 H 1.291125175531 1.406028052902 -4.432032696652 1.007825032230 C 3.072468367047 4.409147940345 -2.676139314958 12.000000000000 C 3.008887721777 0.142935053872 -1.213845310774 12.000000000000 H 2.442758756141 5.740274252294 -4.124249690524 1.007825032230 C 5.261090157481 -3.621501655476 1.513452699720 12.000000000000 H 6.321704586314 -5.064031459211 2.555030221646 1.007825032230 N 5.787655774782 -1.067973391780 2.262584985516 14.003074004430 C 4.784590857999 0.751776058482 0.565503198731 12.000000000000 H 7.675699680360 -0.773342114303 2.617300448425 1.007825032230 N 1.720411791695 2.036043765372 -2.638200198893 14.003074004430 N 5.498394342026 3.304624576971 1.031134500450 14.003074004430 H 1.749486725419 -2.814894387678 -3.328575662280 1.007825032230 H 5.730223614428 6.827577212292 -0.943423785385 1.007825032230 C 4.797764287129 4.979074727732 -0.985113367597 12.000000000000 H 7.380061951701 3.449477843039 1.495305673653 1.007825032230 H 3.057409403405 -6.176148983877 -0.624714754725 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03447 B = 0.02120 C = 0.01530 [cm^-1] Rotational constants: A = 1033.46332 B = 635.68202 C = 458.73869 [MHz] Nuclear repulsion = 518.581933499393699 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375949 Total Blocks = 2769 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.171 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4271 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6481 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.417 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0326967595E-03. Reciprocal condition number of the overlap matrix is 1.8503252291E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.17633734835096 -4.52176e+02 0.00000e+00 @DF-RKS iter 1: -451.87029945093241 3.06038e-01 5.53989e-03 DIIS/ADIIS @DF-RKS iter 2: -451.66152073071993 2.08779e-01 6.73739e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39655620123432 -7.35035e-01 6.47598e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40170062291105 -5.14442e-03 3.02940e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40309564592798 -1.39502e-03 8.02558e-05 DIIS @DF-RKS iter 6: -452.40317136973357 -7.57238e-05 3.80724e-05 DIIS @DF-RKS iter 7: -452.40319454592395 -2.31762e-05 1.08960e-05 DIIS @DF-RKS iter 8: -452.40319648201171 -1.93609e-06 3.58212e-06 DIIS @DF-RKS iter 9: -452.40319668591002 -2.03898e-07 6.89079e-07 DIIS @DF-RKS iter 10: -452.40319669425480 -8.34478e-09 2.28431e-07 DIIS @DF-RKS iter 11: -452.40319669498757 -7.32769e-10 1.58224e-07 DIIS @DF-RKS iter 12: -452.40319669539508 -4.07510e-10 3.51114e-08 DIIS @DF-RKS iter 13: -452.40319669541230 -1.72236e-11 1.84173e-08 DIIS @DF-RKS iter 14: -452.40319669541736 -5.05906e-12 5.76658e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999630848 ; deviation = -3.692e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339635 2A -14.338630 3A -14.337396 4A -14.337069 5A -10.225549 6A -10.223886 7A -10.205872 8A -10.204698 9A -10.204174 10A -10.203448 11A -0.973060 12A -0.920420 13A -0.916131 14A -0.865558 15A -0.761011 16A -0.711601 17A -0.684171 18A -0.630277 19A -0.554444 20A -0.547946 21A -0.522491 22A -0.508460 23A -0.475209 24A -0.473124 25A -0.446528 26A -0.437271 27A -0.416363 28A -0.412079 29A -0.363039 30A -0.356892 31A -0.351942 32A -0.337727 33A -0.284909 34A -0.262530 35A -0.182844 36A -0.125899 Virtual: 37A 0.012087 38A 0.039160 39A 0.049156 40A 0.060975 41A 0.061387 42A 0.095179 43A 0.105105 44A 0.121959 45A 0.123060 46A 0.128456 47A 0.159544 48A 0.171028 49A 0.215613 50A 0.233914 51A 0.242162 52A 0.288149 53A 0.295849 54A 0.340020 55A 0.369562 56A 0.397060 57A 0.416171 58A 0.428673 59A 0.454380 60A 0.461944 61A 0.465712 62A 0.483385 63A 0.487206 64A 0.492134 65A 0.513936 66A 0.545799 67A 0.552594 68A 0.557750 69A 0.564949 70A 0.575749 71A 0.577369 72A 0.582978 73A 0.592853 74A 0.629887 75A 0.639057 76A 0.643928 77A 0.655915 78A 0.663960 79A 0.676766 80A 0.699917 81A 0.740572 82A 0.748139 83A 0.759004 84A 0.767518 85A 0.776681 86A 0.824474 87A 0.841932 88A 0.847023 89A 0.888899 90A 0.889783 91A 0.928916 92A 0.939984 93A 0.979047 94A 0.991538 95A 1.010199 96A 1.013341 97A 1.032780 98A 1.042977 99A 1.045292 100A 1.055897 101A 1.058630 102A 1.084129 103A 1.122609 104A 1.143704 105A 1.169004 106A 1.262710 107A 1.269129 108A 1.321510 109A 1.328873 110A 1.341892 111A 1.405121 112A 1.416086 113A 1.418514 114A 1.423122 115A 1.449676 116A 1.485928 117A 1.505136 118A 1.547181 119A 1.564707 120A 1.570588 121A 1.579015 122A 1.582602 123A 1.617875 124A 1.618710 125A 1.629567 126A 1.635860 127A 1.636346 128A 1.657543 129A 1.681422 130A 1.696181 131A 1.710013 132A 1.732958 133A 1.764151 134A 1.772866 135A 1.810291 136A 1.828079 137A 1.840611 138A 1.846477 139A 1.912572 140A 1.943360 141A 1.943471 142A 1.952942 143A 1.969303 144A 1.979291 145A 1.983568 146A 2.020821 147A 2.054504 148A 2.056709 149A 2.094125 150A 2.110963 151A 2.122251 152A 2.176158 153A 2.201554 154A 2.216578 155A 2.266786 156A 2.350528 157A 2.360130 158A 2.372481 159A 2.402768 160A 2.425327 161A 2.440267 162A 2.456375 163A 2.521437 164A 2.528705 165A 2.559083 166A 2.580071 167A 2.606884 168A 2.620693 169A 2.680151 170A 2.711869 171A 2.714895 172A 2.752776 173A 2.868732 174A 2.891673 175A 2.899927 176A 2.923534 177A 2.930329 178A 2.987130 179A 3.361469 180A 3.383140 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40319669541736 => Energetics <= Nuclear Repulsion Energy = 518.5819334993936991 One-Electron Energy = -1640.8786355025154080 Two-Electron Energy = 721.0891763147834581 DFT Exchange-Correlation Energy = -51.1837941670791210 Empirical Dispersion Energy = -0.0118768400000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4031966954173640 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.5674728 287.5624825 0.9950097 Dipole Y : -30.9006433 30.7020699 -0.1985734 Dipole Z : 29.3578895 -30.2141941 -0.8563046 Magnitude : 1.3276796 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:42:00 2023 Module time: user time = 64.80 seconds = 1.08 minutes system time = 0.85 seconds = 0.01 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 6282.82 seconds = 104.71 minutes system time = 135.14 seconds = 2.25 minutes total time = 626 seconds = 10.43 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:42:00 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.011228998289 -2.351133653032 -1.457238045055 14.003074004430 C 3.540227981929 -4.218732065383 -0.173324994137 12.000000000000 H 1.291125175531 1.406028052902 -4.432032696652 1.007825032230 C 3.072468367047 4.409147940345 -2.676139314958 12.000000000000 C 3.008887721777 0.142935053872 -1.213845310774 12.000000000000 H 2.442758756141 5.740274252294 -4.124249690524 1.007825032230 C 5.261090157481 -3.621501655476 1.513452699720 12.000000000000 H 6.321704586314 -5.064031459211 2.555030221646 1.007825032230 N 5.787655774782 -1.067973391780 2.262584985516 14.003074004430 C 4.784590857999 0.751776058482 0.565503198731 12.000000000000 H 7.675699680360 -0.773342114303 2.617300448425 1.007825032230 N 1.720411791695 2.036043765372 -2.638200198893 14.003074004430 N 5.498394342026 3.304624576971 1.031134500450 14.003074004430 H 1.749486725419 -2.814894387678 -3.328575662280 1.007825032230 H 5.730223614428 6.827577212292 -0.943423785385 1.007825032230 C 4.797764287129 4.979074727732 -0.985113367597 12.000000000000 H 7.380061951701 3.449477843039 1.495305673653 1.007825032230 H 3.057409403405 -6.176148983877 -0.624714754725 1.007825032230 Nuclear repulsion = 518.581933499393699 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375949 Total Blocks = 2769 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003738714219 0.007315838659 -0.002339124737 2 0.028494961819 0.000210983775 0.029039284561 3 -0.003798836354 -0.003438572523 -0.005572906207 4 0.028671186288 0.017630115826 0.023399110301 5 -0.017685282496 -0.005983978260 -0.019148379475 6 -0.001553305928 0.000239416494 -0.002389334443 7 -0.026787441118 -0.011242309148 -0.025471638521 8 0.003101751816 -0.002005009290 0.001797286727 9 -0.001750670820 0.006265124345 -0.002597500899 10 0.018914899064 0.005828744096 0.023153629074 11 0.003577775400 0.002364345559 0.002888840750 12 -0.001896688914 -0.006426383675 0.004989300550 13 -0.001268490583 -0.004888815398 0.000138427790 14 -0.002403032100 0.000220091208 -0.003914185908 15 0.002889177597 0.002901821726 0.000479097733 16 -0.027613520706 -0.007075972373 -0.026259882183 17 0.004183222523 -0.000261129487 0.003659642332 18 -0.001325125273 -0.001675368451 -0.001859784515 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:42:02 2023 Module time: user time = 24.18 seconds = 0.40 minutes system time = 0.47 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 6307.41 seconds = 105.12 minutes system time = 135.62 seconds = 2.26 minutes total time = 628 seconds = 10.47 minutes Psi4 stopped on: Monday, 04 September 2023 02:42PM Psi4 wall time for execution: 0:00:08.61 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.503367991430401, 0.8249196532756822, 0.8007368016799223, -6.916278179085045, 0.9854062743165107, 1.6281681103268788, -7.6707475206334035, -3.3031006148739364, 0.216450872342887, -8.704178115611196, -1.0805953824516938, 1.3605449285163296, -5.2498707813469085, -3.420406473752595, -0.6603212218514557, -7.5303597050922635, 2.533881695542723, 2.7890571626366296, -1.2920809792086052, 2.6794809120992475, -0.10020672568928769, -2.5952273670675803, 2.549149846146362, 1.330211638386343, -3.6557213924563348, -1.2579410223287018, -0.7237462006363462, -3.2631599378229423, 4.304405372649628, 1.7909945130413896, -1.7764471568656406, -1.6847306284596675, -0.3307038356989613, -4.448588975403668, -5.138303861385529, -1.3404056565589402, -10.319449440017838, -0.5240620311471327, 0.38748113828990416, -8.873524995140226, -4.9476731455633205, 0.13231423449806134, 2.0112289982886997, -2.3511336530318205, -1.4572380450553615, 3.5402279819290747, -4.218732065382978, -0.1733249941371122, 1.2911251755309374, 1.4060280529023166, -4.432032696651851, 3.0724683670473127, 4.409147940345211, -2.676139314958278, 3.008887721776786, 0.14293505387223165, -1.2138453107742502, 2.442758756140824, 5.740274252294239, -4.124249690523715, 5.2610901574808295, -3.621501655475543, 1.513452699720445, 6.321704586313609, -5.064031459210942, 2.5550302216455405, 5.7876557747820945, -1.0679733917800145, 2.262584985516376, 4.784590857999491, 0.7517760584818517, 0.5655031987310614, 7.675699680360493, -0.7733421143025022, 2.6173004484246816, 1.7204117916946835, 2.0360437653723946, -2.638200198892617, 5.498394342026352, 3.3046245769706015, 1.0311345004497672, 1.7494867254185988, -2.8148943876782875, -3.32857566228039, 5.730223614427819, 6.8275772122922085, -0.9434237853849272, 4.7977642871295, 4.979074727732222, -0.9851133675968582, 7.380061951700843, 3.4494778430388044, 1.4953056736531787, 3.057409403405357, -6.176148983876631, -0.624714754724532], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:42:02 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.503367991430 0.824919653276 0.800736801680 12.000000000000 C -6.916278179085 0.985406274317 1.628168110327 12.000000000000 C -7.670747520633 -3.303100614874 0.216450872343 12.000000000000 N -8.704178115611 -1.080595382452 1.360544928516 14.003074004430 C -5.249870781347 -3.420406473753 -0.660321221851 12.000000000000 H -7.530359705092 2.533881695543 2.789057162637 1.007825032230 H -1.292080979209 2.679480912099 -0.100206725689 1.007825032230 N -2.595227367068 2.549149846146 1.330211638386 14.003074004430 N -3.655721392456 -1.257941022329 -0.723746200636 14.003074004430 H -3.263159937823 4.304405372650 1.790994513041 1.007825032230 H -1.776447156866 -1.684730628460 -0.330703835699 1.007825032230 H -4.448588975404 -5.138303861386 -1.340405656559 1.007825032230 H -10.319449440018 -0.524062031147 0.387481138290 1.007825032230 H -8.873524995140 -4.947673145563 0.132314234498 1.007825032230 N 2.011228998289 -2.351133653032 -1.457238045055 14.003074004430 C 3.540227981929 -4.218732065383 -0.173324994137 12.000000000000 H 1.291125175531 1.406028052902 -4.432032696652 1.007825032230 C 3.072468367047 4.409147940345 -2.676139314958 12.000000000000 C 3.008887721777 0.142935053872 -1.213845310774 12.000000000000 H 2.442758756141 5.740274252294 -4.124249690524 1.007825032230 C 5.261090157481 -3.621501655476 1.513452699720 12.000000000000 H 6.321704586314 -5.064031459211 2.555030221646 1.007825032230 N 5.787655774782 -1.067973391780 2.262584985516 14.003074004430 C 4.784590857999 0.751776058482 0.565503198731 12.000000000000 H 7.675699680360 -0.773342114303 2.617300448425 1.007825032230 N 1.720411791695 2.036043765372 -2.638200198893 14.003074004430 N 5.498394342026 3.304624576971 1.031134500450 14.003074004430 H 1.749486725419 -2.814894387678 -3.328575662280 1.007825032230 H 5.730223614428 6.827577212292 -0.943423785385 1.007825032230 C 4.797764287129 4.979074727732 -0.985113367597 12.000000000000 H 7.380061951701 3.449477843039 1.495305673653 1.007825032230 H 3.057409403405 -6.176148983877 -0.624714754725 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02659 B = 0.00911 C = 0.00767 [cm^-1] Rotational constants: A = 797.19650 B = 273.18832 C = 229.92730 [MHz] Nuclear repulsion = 1189.519267037800773 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661907 Total Blocks = 4791 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.474 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2532 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7185 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.114 [GiB]. Minimum eigenvalue in the overlap matrix is 9.9237427109E-04. Reciprocal condition number of the overlap matrix is 1.7476712848E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.70145445077173 -7.72701e+02 0.00000e+00 @DF-RKS iter 1: -772.33533243341435 3.66122e-01 4.29325e-03 DIIS/ADIIS @DF-RKS iter 2: -771.90234507789455 4.32987e-01 5.24490e-03 DIIS/ADIIS @DF-RKS iter 3: -773.26097102407425 -1.35863e+00 6.81847e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27290737288058 -1.19363e-02 4.76744e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28274448446359 -9.83711e-03 1.88191e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28443204776329 -1.68756e-03 5.85397e-05 DIIS @DF-RKS iter 7: -773.28459219199829 -1.60144e-04 8.40060e-06 DIIS @DF-RKS iter 8: -773.28459486628492 -2.67429e-06 3.66095e-06 DIIS @DF-RKS iter 9: -773.28459546186423 -5.95579e-07 1.16122e-06 DIIS @DF-RKS iter 10: -773.28459551798107 -5.61168e-08 4.98728e-07 DIIS @DF-RKS iter 11: -773.28459552922357 -1.12425e-08 1.83409e-07 DIIS @DF-RKS iter 12: -773.28459553082371 -1.60014e-09 6.33161e-08 DIIS @DF-RKS iter 13: -773.28459553101413 -1.90425e-10 2.08989e-08 DIIS @DF-RKS iter 14: -773.28459553103312 -1.89857e-11 7.95898e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000386766 ; deviation = 3.868e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.360003 2A -14.359972 3A -14.356398 4A -14.355998 5A -14.305870 6A -14.300890 7A -14.300038 8A -10.245793 9A -10.240867 10A -10.222178 11A -10.221184 12A -10.219762 13A -10.218518 14A -10.211892 15A -10.178890 16A -10.175072 17A -10.151143 18A -0.992091 19A -0.940121 20A -0.934654 21A -0.925422 22A -0.884835 23A -0.869923 24A -0.839539 25A -0.777766 26A -0.728073 27A -0.707609 28A -0.702312 29A -0.652048 30A -0.647988 31A -0.585765 32A -0.571853 33A -0.564425 34A -0.540023 35A -0.526599 36A -0.506897 37A -0.494083 38A -0.491524 39A -0.486170 40A -0.482820 41A -0.464429 42A -0.454184 43A -0.442386 44A -0.432206 45A -0.428491 46A -0.419311 47A -0.406289 48A -0.383395 49A -0.376145 50A -0.373801 51A -0.367835 52A -0.353573 53A -0.349966 54A -0.341395 55A -0.305130 56A -0.286197 57A -0.279004 58A -0.257282 59A -0.202340 60A -0.192440 61A -0.146868 62A -0.118047 Virtual: 63A -0.005045 64A 0.025741 65A 0.036516 66A 0.043896 67A 0.045988 68A 0.047286 69A 0.083289 70A 0.084391 71A 0.090030 72A 0.097039 73A 0.102543 74A 0.110466 75A 0.113017 76A 0.122047 77A 0.125031 78A 0.147494 79A 0.148394 80A 0.150018 81A 0.161314 82A 0.179070 83A 0.196260 84A 0.200365 85A 0.217578 86A 0.224227 87A 0.240159 88A 0.267809 89A 0.271225 90A 0.281978 91A 0.285034 92A 0.325185 93A 0.343042 94A 0.356313 95A 0.365067 96A 0.380363 97A 0.399578 98A 0.412645 99A 0.425217 100A 0.434502 101A 0.440070 102A 0.442441 103A 0.448893 104A 0.460047 105A 0.469119 106A 0.474396 107A 0.479503 108A 0.496893 109A 0.505958 110A 0.509304 111A 0.520456 112A 0.527064 113A 0.537092 114A 0.542407 115A 0.548358 116A 0.554362 117A 0.556479 118A 0.564065 119A 0.568648 120A 0.579610 121A 0.582361 122A 0.591180 123A 0.598902 124A 0.607301 125A 0.609271 126A 0.626011 127A 0.631134 128A 0.638624 129A 0.641902 130A 0.643765 131A 0.650462 132A 0.659711 133A 0.664463 134A 0.669782 135A 0.691933 136A 0.702663 137A 0.705851 138A 0.724935 139A 0.735247 140A 0.741198 141A 0.746996 142A 0.766087 143A 0.769066 144A 0.781106 145A 0.790409 146A 0.803257 147A 0.824090 148A 0.829382 149A 0.849442 150A 0.861333 151A 0.878135 152A 0.882358 153A 0.886789 154A 0.902883 155A 0.907924 156A 0.920437 157A 0.930739 158A 0.940983 159A 0.965209 160A 0.970406 161A 0.984327 162A 0.988365 163A 0.993120 164A 1.002214 165A 1.005643 166A 1.017688 167A 1.029588 168A 1.033478 169A 1.039893 170A 1.043149 171A 1.045077 172A 1.057588 173A 1.070121 174A 1.077913 175A 1.090353 176A 1.099604 177A 1.114438 178A 1.127551 179A 1.136060 180A 1.154457 181A 1.162779 182A 1.187388 183A 1.253479 184A 1.264293 185A 1.296579 186A 1.306289 187A 1.316936 188A 1.329891 189A 1.338040 190A 1.365170 191A 1.381385 192A 1.390612 193A 1.406115 194A 1.415098 195A 1.417388 196A 1.436542 197A 1.448013 198A 1.463152 199A 1.472955 200A 1.477836 201A 1.488624 202A 1.497774 203A 1.522926 204A 1.540925 205A 1.551715 206A 1.554101 207A 1.560025 208A 1.562517 209A 1.571950 210A 1.575177 211A 1.595093 212A 1.601781 213A 1.610594 214A 1.615181 215A 1.616107 216A 1.627174 217A 1.629250 218A 1.639061 219A 1.652396 220A 1.661205 221A 1.683828 222A 1.684974 223A 1.692835 224A 1.702946 225A 1.717284 226A 1.720000 227A 1.733383 228A 1.747807 229A 1.760441 230A 1.762767 231A 1.782845 232A 1.797102 233A 1.807144 234A 1.815217 235A 1.820760 236A 1.831133 237A 1.846417 238A 1.856801 239A 1.871782 240A 1.902730 241A 1.915278 242A 1.928503 243A 1.933501 244A 1.940371 245A 1.949762 246A 1.963847 247A 1.967998 248A 1.977342 249A 1.988120 250A 2.000577 251A 2.012794 252A 2.029758 253A 2.040037 254A 2.058835 255A 2.069990 256A 2.082112 257A 2.090864 258A 2.094221 259A 2.107550 260A 2.114086 261A 2.132259 262A 2.134880 263A 2.161993 264A 2.191458 265A 2.197232 266A 2.229958 267A 2.245757 268A 2.270592 269A 2.284159 270A 2.338348 271A 2.340667 272A 2.347924 273A 2.364205 274A 2.389288 275A 2.404190 276A 2.416550 277A 2.418007 278A 2.427592 279A 2.442839 280A 2.461927 281A 2.512436 282A 2.520325 283A 2.545676 284A 2.554685 285A 2.571476 286A 2.586642 287A 2.587933 288A 2.594112 289A 2.609930 290A 2.623877 291A 2.638842 292A 2.659248 293A 2.685295 294A 2.700255 295A 2.707279 296A 2.716151 297A 2.738982 298A 2.751063 299A 2.829914 300A 2.848369 301A 2.864705 302A 2.884327 303A 2.890491 304A 2.910285 305A 2.924887 306A 2.940703 307A 2.959278 308A 2.978394 309A 3.004791 310A 3.203510 311A 3.345428 312A 3.366927 313A 3.387436 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28459553103312 => Energetics <= Nuclear Repulsion Energy = 1189.5192670378007733 One-Electron Energy = -3411.2338743866193909 Two-Electron Energy = 1536.1289013835701098 DFT Exchange-Correlation Energy = -87.6713843157847776 Empirical Dispersion Energy = -0.0275052500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2845955310330055 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 3.0873351 -0.6686037 2.4187315 Dipole Y : 0.4037190 -0.0797247 0.3239943 Dipole Z : -0.0764209 -1.2063833 -1.2828043 Magnitude : 2.7569586 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:42:19 2023 Module time: user time = 177.12 seconds = 2.95 minutes system time = 4.56 seconds = 0.08 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 6485.68 seconds = 108.09 minutes system time = 140.21 seconds = 2.34 minutes total time = 645 seconds = 10.75 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:42:19 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.503367991430 0.824919653276 0.800736801680 12.000000000000 C -6.916278179085 0.985406274317 1.628168110327 12.000000000000 C -7.670747520633 -3.303100614874 0.216450872343 12.000000000000 N -8.704178115611 -1.080595382452 1.360544928516 14.003074004430 C -5.249870781347 -3.420406473753 -0.660321221851 12.000000000000 H -7.530359705092 2.533881695543 2.789057162637 1.007825032230 H -1.292080979209 2.679480912099 -0.100206725689 1.007825032230 N -2.595227367068 2.549149846146 1.330211638386 14.003074004430 N -3.655721392456 -1.257941022329 -0.723746200636 14.003074004430 H -3.263159937823 4.304405372650 1.790994513041 1.007825032230 H -1.776447156866 -1.684730628460 -0.330703835699 1.007825032230 H -4.448588975404 -5.138303861386 -1.340405656559 1.007825032230 H -10.319449440018 -0.524062031147 0.387481138290 1.007825032230 H -8.873524995140 -4.947673145563 0.132314234498 1.007825032230 N 2.011228998289 -2.351133653032 -1.457238045055 14.003074004430 C 3.540227981929 -4.218732065383 -0.173324994137 12.000000000000 H 1.291125175531 1.406028052902 -4.432032696652 1.007825032230 C 3.072468367047 4.409147940345 -2.676139314958 12.000000000000 C 3.008887721777 0.142935053872 -1.213845310774 12.000000000000 H 2.442758756141 5.740274252294 -4.124249690524 1.007825032230 C 5.261090157481 -3.621501655476 1.513452699720 12.000000000000 H 6.321704586314 -5.064031459211 2.555030221646 1.007825032230 N 5.787655774782 -1.067973391780 2.262584985516 14.003074004430 C 4.784590857999 0.751776058482 0.565503198731 12.000000000000 H 7.675699680360 -0.773342114303 2.617300448425 1.007825032230 N 1.720411791695 2.036043765372 -2.638200198893 14.003074004430 N 5.498394342026 3.304624576971 1.031134500450 14.003074004430 H 1.749486725419 -2.814894387678 -3.328575662280 1.007825032230 H 5.730223614428 6.827577212292 -0.943423785385 1.007825032230 C 4.797764287129 4.979074727732 -0.985113367597 12.000000000000 H 7.380061951701 3.449477843039 1.495305673653 1.007825032230 H 3.057409403405 -6.176148983877 -0.624714754725 1.007825032230 Nuclear repulsion = 1189.519267037800773 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661907 Total Blocks = 4791 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.008078113782 0.007969314225 0.009527121563 2 -0.004654519889 0.017339574836 0.007796575361 3 -0.027010808458 -0.012300531748 0.004264328708 4 0.007957591812 0.001393321350 0.008959453367 5 0.029554812285 -0.022241906410 -0.015655236168 6 0.003624014567 -0.009262846000 -0.006334853483 7 0.002702266003 0.000044371294 0.000791262962 8 -0.005256484905 -0.007554119920 -0.001859970381 9 -0.011983248345 -0.003283649549 -0.009109623633 10 -0.001988342731 0.005499236572 -0.000115085381 11 0.011358642934 -0.000724669022 0.003610888387 12 -0.007343451134 0.015533577040 0.006671740272 13 -0.010421624009 0.002002880898 -0.005937110946 14 0.006575431752 0.006284595593 -0.000979531165 15 -0.002260828191 0.006509228798 -0.002734510002 16 0.026140491600 0.003144343703 0.026675550096 17 -0.001964195396 -0.003425035705 -0.006126692233 18 0.025876004620 0.013964657637 0.023918830693 19 -0.023753198707 -0.006158228292 -0.019151969710 20 -0.001452615186 0.000560399061 -0.002484012332 21 -0.025830318201 -0.012332986874 -0.025239088256 22 0.003148878048 -0.002145698334 0.002111131803 23 -0.001342638248 0.005681400606 0.001223864520 24 0.018317474565 0.005354279128 0.019959397852 25 0.004329549614 0.002274606769 0.002082282656 26 0.000214633644 -0.005949393272 0.004232239720 27 -0.000949723421 -0.002837524691 0.003429349520 28 -0.001496796439 0.000123941055 -0.003806036254 29 0.002897921300 0.003102432150 0.000619304054 30 -0.026809289527 -0.005925412495 -0.027264179530 31 0.004904056197 -0.000588239879 0.002844234442 32 -0.001157073059 -0.002099208442 -0.001877057510 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:42:28 2023 Module time: user time = 78.47 seconds = 1.31 minutes system time = 2.06 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 6564.77 seconds = 109.41 minutes system time = 142.28 seconds = 2.37 minutes total time = 654 seconds = 10.90 minutes Psi4 stopped on: Monday, 04 September 2023 02:42PM Psi4 wall time for execution: 0:00:25.84 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.503367991430401, 0.8249196532756822, 0.8007368016799223, -6.916278179085045, 0.9854062743165107, 1.6281681103268788, -7.6707475206334035, -3.3031006148739364, 0.216450872342887, -8.704178115611196, -1.0805953824516938, 1.3605449285163296, -5.2498707813469085, -3.420406473752595, -0.6603212218514557, -7.5303597050922635, 2.533881695542723, 2.7890571626366296, -1.2920809792086052, 2.6794809120992475, -0.10020672568928769, -2.5952273670675803, 2.549149846146362, 1.330211638386343, -3.6557213924563348, -1.2579410223287018, -0.7237462006363462, -3.2631599378229423, 4.304405372649628, 1.7909945130413896, -1.7764471568656406, -1.6847306284596675, -0.3307038356989613, -4.448588975403668, -5.138303861385529, -1.3404056565589402, -10.319449440017838, -0.5240620311471327, 0.38748113828990416, -8.873524995140226, -4.9476731455633205, 0.13231423449806134, 2.0112289982886997, -2.3511336530318205, -1.4572380450553615, 3.5402279819290747, -4.218732065382978, -0.1733249941371122, 1.2911251755309374, 1.4060280529023166, -4.432032696651851, 3.0724683670473127, 4.409147940345211, -2.676139314958278, 3.008887721776786, 0.14293505387223165, -1.2138453107742502, 2.442758756140824, 5.740274252294239, -4.124249690523715, 5.2610901574808295, -3.621501655475543, 1.513452699720445, 6.321704586313609, -5.064031459210942, 2.5550302216455405, 5.7876557747820945, -1.0679733917800145, 2.262584985516376, 4.784590857999491, 0.7517760584818517, 0.5655031987310614, 7.675699680360493, -0.7733421143025022, 2.6173004484246816, 1.7204117916946835, 2.0360437653723946, -2.638200198892617, 5.498394342026352, 3.3046245769706015, 1.0311345004497672, 1.7494867254185988, -2.8148943876782875, -3.32857566228039, 5.730223614427819, 6.8275772122922085, -0.9434237853849272, 4.7977642871295, 4.979074727732222, -0.9851133675968582, 7.380061951700843, 3.4494778430388044, 1.4953056736531787, 3.057409403405357, -6.176148983876631, -0.624714754724532], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:42:28 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.503367991430 0.824919653276 0.800736801680 12.000000000000 C -6.916278179085 0.985406274317 1.628168110327 12.000000000000 C -7.670747520633 -3.303100614874 0.216450872343 12.000000000000 N -8.704178115611 -1.080595382452 1.360544928516 14.003074004430 C -5.249870781347 -3.420406473753 -0.660321221851 12.000000000000 H -7.530359705092 2.533881695543 2.789057162637 1.007825032230 H -1.292080979209 2.679480912099 -0.100206725689 1.007825032230 N -2.595227367068 2.549149846146 1.330211638386 14.003074004430 N -3.655721392456 -1.257941022329 -0.723746200636 14.003074004430 H -3.263159937823 4.304405372650 1.790994513041 1.007825032230 H -1.776447156866 -1.684730628460 -0.330703835699 1.007825032230 H -4.448588975404 -5.138303861386 -1.340405656559 1.007825032230 H -10.319449440018 -0.524062031147 0.387481138290 1.007825032230 H -8.873524995140 -4.947673145563 0.132314234498 1.007825032230 Gh(N) 2.011228998289 -2.351133653032 -1.457238045055 14.003074004430 Gh(C) 3.540227981929 -4.218732065383 -0.173324994137 12.000000000000 Gh(H) 1.291125175531 1.406028052902 -4.432032696652 1.007825032230 Gh(C) 3.072468367047 4.409147940345 -2.676139314958 12.000000000000 Gh(C) 3.008887721777 0.142935053872 -1.213845310774 12.000000000000 Gh(H) 2.442758756141 5.740274252294 -4.124249690524 1.007825032230 Gh(C) 5.261090157481 -3.621501655476 1.513452699720 12.000000000000 Gh(H) 6.321704586314 -5.064031459211 2.555030221646 1.007825032230 Gh(N) 5.787655774782 -1.067973391780 2.262584985516 14.003074004430 Gh(C) 4.784590857999 0.751776058482 0.565503198731 12.000000000000 Gh(H) 7.675699680360 -0.773342114303 2.617300448425 1.007825032230 Gh(N) 1.720411791695 2.036043765372 -2.638200198893 14.003074004430 Gh(N) 5.498394342026 3.304624576971 1.031134500450 14.003074004430 Gh(H) 1.749486725419 -2.814894387678 -3.328575662280 1.007825032230 Gh(H) 5.730223614428 6.827577212292 -0.943423785385 1.007825032230 Gh(C) 4.797764287129 4.979074727732 -0.985113367597 12.000000000000 Gh(H) 7.380061951701 3.449477843039 1.495305673653 1.007825032230 Gh(H) 3.057409403405 -6.176148983877 -0.624714754725 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02659 B = 0.00911 C = 0.00767 [cm^-1] Rotational constants: A = 797.19650 B = 273.18832 C = 229.92730 [MHz] Nuclear repulsion = 294.115823723664903 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661907 Total Blocks = 4791 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.474 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2532 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7185 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.114 [GiB]. Minimum eigenvalue in the overlap matrix is 9.9237427109E-04. Reciprocal condition number of the overlap matrix is 1.7476712848E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.43990938566270 -3.20440e+02 0.00000e+00 @DF-RKS iter 1: -320.41439398821046 2.55154e-02 2.96139e-03 DIIS/ADIIS @DF-RKS iter 2: -319.35970645431678 1.05469e+00 4.62641e-03 DIIS/ADIIS @DF-RKS iter 3: -320.78278138232184 -1.42307e+00 1.19072e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85112429250034 -6.83429e-02 4.56439e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85798892225165 -6.86463e-03 2.60110e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86117752115865 -3.18860e-03 9.35064e-05 DIIS @DF-RKS iter 7: -320.86160362216805 -4.26101e-04 1.82637e-05 DIIS @DF-RKS iter 8: -320.86161428926198 -1.06671e-05 1.05413e-05 DIIS @DF-RKS iter 9: -320.86161935933319 -5.07007e-06 1.59090e-06 DIIS @DF-RKS iter 10: -320.86161944946650 -9.01333e-08 8.02098e-07 DIIS @DF-RKS iter 11: -320.86161947952132 -3.00548e-08 1.43448e-07 DIIS @DF-RKS iter 12: -320.86161948059816 -1.07684e-09 3.41921e-08 DIIS @DF-RKS iter 13: -320.86161948066649 -6.83258e-11 1.19055e-08 DIIS @DF-RKS iter 14: -320.86161948067337 -6.87805e-12 4.64824e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000400827 ; deviation = 4.008e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.341146 2A -14.338945 3A -14.323247 4A -10.240086 5A -10.200489 6A -10.196707 7A -10.179412 8A -0.956378 9A -0.897160 10A -0.869804 11A -0.732771 12A -0.678378 13A -0.612051 14A -0.534436 15A -0.515919 16A -0.508458 17A -0.467222 18A -0.447524 19A -0.431812 20A -0.398590 21A -0.381830 22A -0.365732 23A -0.313444 24A -0.282910 25A -0.219662 26A -0.143934 Virtual: 27A 0.011697 28A 0.022827 29A 0.047094 30A 0.072356 31A 0.083643 32A 0.092371 33A 0.100287 34A 0.106814 35A 0.121520 36A 0.130457 37A 0.137921 38A 0.144692 39A 0.154216 40A 0.167158 41A 0.197206 42A 0.209226 43A 0.216423 44A 0.227967 45A 0.241917 46A 0.254317 47A 0.270390 48A 0.282537 49A 0.289712 50A 0.316915 51A 0.330095 52A 0.335468 53A 0.339969 54A 0.344878 55A 0.396129 56A 0.401807 57A 0.403916 58A 0.412853 59A 0.422480 60A 0.440070 61A 0.445634 62A 0.458823 63A 0.462564 64A 0.473659 65A 0.481920 66A 0.497153 67A 0.499717 68A 0.505724 69A 0.525206 70A 0.526814 71A 0.535121 72A 0.546432 73A 0.548216 74A 0.561453 75A 0.572081 76A 0.592496 77A 0.595890 78A 0.607354 79A 0.614374 80A 0.623259 81A 0.629413 82A 0.643757 83A 0.650327 84A 0.674648 85A 0.685659 86A 0.695963 87A 0.704726 88A 0.712116 89A 0.713960 90A 0.733049 91A 0.735865 92A 0.752510 93A 0.756506 94A 0.766957 95A 0.777730 96A 0.790591 97A 0.803037 98A 0.815717 99A 0.826067 100A 0.837217 101A 0.842492 102A 0.862099 103A 0.874028 104A 0.895214 105A 0.906332 106A 0.919045 107A 0.925401 108A 0.935938 109A 0.968134 110A 0.974840 111A 0.977360 112A 0.990060 113A 1.011284 114A 1.018301 115A 1.021560 116A 1.037560 117A 1.040973 118A 1.047786 119A 1.069960 120A 1.075216 121A 1.084882 122A 1.129495 123A 1.145559 124A 1.160873 125A 1.195581 126A 1.258814 127A 1.303171 128A 1.334117 129A 1.357367 130A 1.386991 131A 1.395081 132A 1.413649 133A 1.428940 134A 1.434383 135A 1.452804 136A 1.464031 137A 1.498042 138A 1.527790 139A 1.547187 140A 1.572080 141A 1.579407 142A 1.587311 143A 1.613534 144A 1.630912 145A 1.637877 146A 1.645216 147A 1.654619 148A 1.667435 149A 1.676046 150A 1.706046 151A 1.709842 152A 1.716463 153A 1.726284 154A 1.734054 155A 1.739606 156A 1.745516 157A 1.754723 158A 1.769605 159A 1.771442 160A 1.775387 161A 1.797268 162A 1.813336 163A 1.822058 164A 1.826512 165A 1.849960 166A 1.861460 167A 1.876895 168A 1.896669 169A 1.916641 170A 1.932998 171A 1.935519 172A 1.948440 173A 1.957768 174A 1.968554 175A 1.968752 176A 1.984380 177A 1.992066 178A 2.002381 179A 2.013396 180A 2.020229 181A 2.026590 182A 2.039169 183A 2.046540 184A 2.054021 185A 2.058812 186A 2.069328 187A 2.073405 188A 2.080777 189A 2.083975 190A 2.091631 191A 2.114471 192A 2.121635 193A 2.139693 194A 2.161311 195A 2.183544 196A 2.191990 197A 2.200107 198A 2.202788 199A 2.221612 200A 2.235567 201A 2.240478 202A 2.250457 203A 2.262294 204A 2.300098 205A 2.309422 206A 2.315239 207A 2.339622 208A 2.359362 209A 2.360542 210A 2.373777 211A 2.383453 212A 2.396198 213A 2.401131 214A 2.419691 215A 2.429839 216A 2.439884 217A 2.462803 218A 2.487724 219A 2.498711 220A 2.506777 221A 2.514912 222A 2.529583 223A 2.552453 224A 2.559931 225A 2.563340 226A 2.581878 227A 2.585247 228A 2.608640 229A 2.630730 230A 2.646000 231A 2.664484 232A 2.684573 233A 2.688823 234A 2.697284 235A 2.703429 236A 2.723991 237A 2.753431 238A 2.766340 239A 2.771562 240A 2.785643 241A 2.804396 242A 2.815394 243A 2.846545 244A 2.881576 245A 2.900933 246A 2.913965 247A 2.929074 248A 2.943133 249A 2.963451 250A 2.983854 251A 3.001970 252A 3.042054 253A 3.094977 254A 3.120249 255A 3.132277 256A 3.163018 257A 3.190740 258A 3.199523 259A 3.207184 260A 3.265445 261A 3.284178 262A 3.358134 263A 3.369194 264A 3.423726 265A 3.507288 266A 3.583783 267A 3.635717 268A 3.679641 269A 3.688472 270A 3.732323 271A 3.738191 272A 3.758012 273A 3.779638 274A 3.785088 275A 3.857143 276A 3.941311 277A 3.948163 278A 4.035873 279A 4.065432 280A 4.137356 281A 4.231929 282A 4.236486 283A 4.311233 284A 4.412181 285A 4.448001 286A 4.500828 287A 4.605120 288A 4.615954 289A 4.708130 290A 4.737198 291A 4.746583 292A 4.759743 293A 5.095245 294A 5.106790 295A 5.423264 296A 5.553528 297A 5.582826 298A 5.643581 299A 5.691947 300A 5.740366 301A 5.778334 302A 5.845445 303A 5.923462 304A 18.114451 305A 18.139619 306A 18.205317 307A 18.610227 308A 18.683272 309A 18.763551 310A 25.221734 311A 25.257507 312A 25.304647 313A 25.342384 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86161948067337 => Energetics <= Nuclear Repulsion Energy = 294.1158237236649029 One-Electron Energy = -1016.5713811852764366 Two-Electron Energy = 438.0745762384109412 DFT Exchange-Correlation Energy = -36.4731041874727850 Empirical Dispersion Energy = -0.0075340700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8616194806734256 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.6704075 -288.2310862 0.4393213 Dipole Y : 31.2346048 -30.7817946 0.4528102 Dipole Z : -29.3893945 29.0078108 -0.3815838 Magnitude : 0.7373239 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:42:43 2023 Module time: user time = 156.87 seconds = 2.61 minutes system time = 2.86 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 6722.87 seconds = 112.05 minutes system time = 145.19 seconds = 2.42 minutes total time = 669 seconds = 11.15 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:42:43 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.503367991430 0.824919653276 0.800736801680 12.000000000000 C -6.916278179085 0.985406274317 1.628168110327 12.000000000000 C -7.670747520633 -3.303100614874 0.216450872343 12.000000000000 N -8.704178115611 -1.080595382452 1.360544928516 14.003074004430 C -5.249870781347 -3.420406473753 -0.660321221851 12.000000000000 H -7.530359705092 2.533881695543 2.789057162637 1.007825032230 H -1.292080979209 2.679480912099 -0.100206725689 1.007825032230 N -2.595227367068 2.549149846146 1.330211638386 14.003074004430 N -3.655721392456 -1.257941022329 -0.723746200636 14.003074004430 H -3.263159937823 4.304405372650 1.790994513041 1.007825032230 H -1.776447156866 -1.684730628460 -0.330703835699 1.007825032230 H -4.448588975404 -5.138303861386 -1.340405656559 1.007825032230 H -10.319449440018 -0.524062031147 0.387481138290 1.007825032230 H -8.873524995140 -4.947673145563 0.132314234498 1.007825032230 Gh(N) 2.011228998289 -2.351133653032 -1.457238045055 14.003074004430 Gh(C) 3.540227981929 -4.218732065383 -0.173324994137 12.000000000000 Gh(H) 1.291125175531 1.406028052902 -4.432032696652 1.007825032230 Gh(C) 3.072468367047 4.409147940345 -2.676139314958 12.000000000000 Gh(C) 3.008887721777 0.142935053872 -1.213845310774 12.000000000000 Gh(H) 2.442758756141 5.740274252294 -4.124249690524 1.007825032230 Gh(C) 5.261090157481 -3.621501655476 1.513452699720 12.000000000000 Gh(H) 6.321704586314 -5.064031459211 2.555030221646 1.007825032230 Gh(N) 5.787655774782 -1.067973391780 2.262584985516 14.003074004430 Gh(C) 4.784590857999 0.751776058482 0.565503198731 12.000000000000 Gh(H) 7.675699680360 -0.773342114303 2.617300448425 1.007825032230 Gh(N) 1.720411791695 2.036043765372 -2.638200198893 14.003074004430 Gh(N) 5.498394342026 3.304624576971 1.031134500450 14.003074004430 Gh(H) 1.749486725419 -2.814894387678 -3.328575662280 1.007825032230 Gh(H) 5.730223614428 6.827577212292 -0.943423785385 1.007825032230 Gh(C) 4.797764287129 4.979074727732 -0.985113367597 12.000000000000 Gh(H) 7.380061951701 3.449477843039 1.495305673653 1.007825032230 Gh(H) 3.057409403405 -6.176148983877 -0.624714754725 1.007825032230 Nuclear repulsion = 294.115823723664903 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661907 Total Blocks = 4791 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.011461109117 0.010437467286 0.009601571530 2 -0.005356375088 0.019299575608 0.008158673998 3 -0.028199017653 -0.013668165986 0.003957869966 4 0.006065694469 -0.000005412908 0.009734968643 5 0.031243821587 -0.017232097661 -0.015330594095 6 0.003679310488 -0.009595638862 -0.005537545726 7 0.006623946722 -0.002518324620 -0.001817539393 8 -0.010794247080 -0.007624621738 -0.001481858465 9 -0.016945432539 -0.004909876782 -0.006390313150 10 -0.003051566092 0.004661367787 0.000716429966 11 0.015152841889 -0.001476490049 -0.000398478394 12 -0.006858283486 0.014958640312 0.006906295972 13 -0.010570089342 0.001854580723 -0.006918727758 14 0.006160486320 0.005975717141 -0.000767247890 15 0.000282759134 -0.000115445258 0.000075094802 16 0.000040323783 -0.000031821304 0.000004238975 17 0.000261784613 0.000049416856 -0.000136792184 18 0.000038036457 0.000024091208 -0.000004425429 19 0.000232251090 -0.000139437319 -0.000225181330 20 0.000010195060 0.000000797823 -0.000010791919 21 0.000008033544 -0.000001173597 0.000016649111 22 -0.000000615529 -0.000002416684 0.000000441473 23 0.000015552611 -0.000010747402 0.000002433774 24 0.000075831573 -0.000029996018 -0.000039362465 25 0.000000187564 0.000000585457 -0.000000268835 26 0.000181685643 0.000117499393 -0.000042493149 27 0.000015792713 0.000029944752 0.000023397211 28 0.000175569559 -0.000042531215 -0.000058458960 29 -0.000003481569 0.000004520639 0.000005042230 30 0.000055179408 0.000004050165 -0.000030295683 31 0.000000868841 -0.000000736243 -0.000000668234 32 0.000005287673 -0.000004117922 -0.000002599904 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:42:52 2023 Module time: user time = 80.02 seconds = 1.33 minutes system time = 1.60 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 6803.28 seconds = 113.39 minutes system time = 146.80 seconds = 2.45 minutes total time = 678 seconds = 11.30 minutes Psi4 stopped on: Monday, 04 September 2023 02:42PM Psi4 wall time for execution: 0:00:23.90 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.503367991430401, 0.8249196532756822, 0.8007368016799223, -6.916278179085045, 0.9854062743165107, 1.6281681103268788, -7.6707475206334035, -3.3031006148739364, 0.216450872342887, -8.704178115611196, -1.0805953824516938, 1.3605449285163296, -5.2498707813469085, -3.420406473752595, -0.6603212218514557, -7.5303597050922635, 2.533881695542723, 2.7890571626366296, -1.2920809792086052, 2.6794809120992475, -0.10020672568928769, -2.5952273670675803, 2.549149846146362, 1.330211638386343, -3.6557213924563348, -1.2579410223287018, -0.7237462006363462, -3.2631599378229423, 4.304405372649628, 1.7909945130413896, -1.7764471568656406, -1.6847306284596675, -0.3307038356989613, -4.448588975403668, -5.138303861385529, -1.3404056565589402, -10.319449440017838, -0.5240620311471327, 0.38748113828990416, -8.873524995140226, -4.9476731455633205, 0.13231423449806134, 2.0112289982886997, -2.3511336530318205, -1.4572380450553615, 3.5402279819290747, -4.218732065382978, -0.1733249941371122, 1.2911251755309374, 1.4060280529023166, -4.432032696651851, 3.0724683670473127, 4.409147940345211, -2.676139314958278, 3.008887721776786, 0.14293505387223165, -1.2138453107742502, 2.442758756140824, 5.740274252294239, -4.124249690523715, 5.2610901574808295, -3.621501655475543, 1.513452699720445, 6.321704586313609, -5.064031459210942, 2.5550302216455405, 5.7876557747820945, -1.0679733917800145, 2.262584985516376, 4.784590857999491, 0.7517760584818517, 0.5655031987310614, 7.675699680360493, -0.7733421143025022, 2.6173004484246816, 1.7204117916946835, 2.0360437653723946, -2.638200198892617, 5.498394342026352, 3.3046245769706015, 1.0311345004497672, 1.7494867254185988, -2.8148943876782875, -3.32857566228039, 5.730223614427819, 6.8275772122922085, -0.9434237853849272, 4.7977642871295, 4.979074727732222, -0.9851133675968582, 7.380061951700843, 3.4494778430388044, 1.4953056736531787, 3.057409403405357, -6.176148983876631, -0.624714754724532], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:42:52 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.503367991430 0.824919653276 0.800736801680 12.000000000000 Gh(C) -6.916278179085 0.985406274317 1.628168110327 12.000000000000 Gh(C) -7.670747520633 -3.303100614874 0.216450872343 12.000000000000 Gh(N) -8.704178115611 -1.080595382452 1.360544928516 14.003074004430 Gh(C) -5.249870781347 -3.420406473753 -0.660321221851 12.000000000000 Gh(H) -7.530359705092 2.533881695543 2.789057162637 1.007825032230 Gh(H) -1.292080979209 2.679480912099 -0.100206725689 1.007825032230 Gh(N) -2.595227367068 2.549149846146 1.330211638386 14.003074004430 Gh(N) -3.655721392456 -1.257941022329 -0.723746200636 14.003074004430 Gh(H) -3.263159937823 4.304405372650 1.790994513041 1.007825032230 Gh(H) -1.776447156866 -1.684730628460 -0.330703835699 1.007825032230 Gh(H) -4.448588975404 -5.138303861386 -1.340405656559 1.007825032230 Gh(H) -10.319449440018 -0.524062031147 0.387481138290 1.007825032230 Gh(H) -8.873524995140 -4.947673145563 0.132314234498 1.007825032230 N 2.011228998289 -2.351133653032 -1.457238045055 14.003074004430 C 3.540227981929 -4.218732065383 -0.173324994137 12.000000000000 H 1.291125175531 1.406028052902 -4.432032696652 1.007825032230 C 3.072468367047 4.409147940345 -2.676139314958 12.000000000000 C 3.008887721777 0.142935053872 -1.213845310774 12.000000000000 H 2.442758756141 5.740274252294 -4.124249690524 1.007825032230 C 5.261090157481 -3.621501655476 1.513452699720 12.000000000000 H 6.321704586314 -5.064031459211 2.555030221646 1.007825032230 N 5.787655774782 -1.067973391780 2.262584985516 14.003074004430 C 4.784590857999 0.751776058482 0.565503198731 12.000000000000 H 7.675699680360 -0.773342114303 2.617300448425 1.007825032230 N 1.720411791695 2.036043765372 -2.638200198893 14.003074004430 N 5.498394342026 3.304624576971 1.031134500450 14.003074004430 H 1.749486725419 -2.814894387678 -3.328575662280 1.007825032230 H 5.730223614428 6.827577212292 -0.943423785385 1.007825032230 C 4.797764287129 4.979074727732 -0.985113367597 12.000000000000 H 7.380061951701 3.449477843039 1.495305673653 1.007825032230 H 3.057409403405 -6.176148983877 -0.624714754725 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02659 B = 0.00911 C = 0.00767 [cm^-1] Rotational constants: A = 797.19650 B = 273.18832 C = 229.92730 [MHz] Nuclear repulsion = 518.581933499393699 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661907 Total Blocks = 4791 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.474 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2532 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7185 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.114 [GiB]. Minimum eigenvalue in the overlap matrix is 9.9237427109E-04. Reciprocal condition number of the overlap matrix is 1.7476712848E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.17638474838265 -4.52176e+02 0.00000e+00 @DF-RKS iter 1: -451.87434261207289 3.02042e-01 3.18529e-03 DIIS/ADIIS @DF-RKS iter 2: -451.64619695754163 2.28146e-01 3.92801e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40155148224972 -7.55355e-01 3.86083e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40680286229087 -5.25138e-03 1.92431e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40838933619978 -1.58647e-03 6.64041e-05 DIIS @DF-RKS iter 6: -452.40851023421004 -1.20898e-04 4.41577e-05 DIIS @DF-RKS iter 7: -452.40861343313412 -1.03199e-04 3.81127e-06 DIIS @DF-RKS iter 8: -452.40861395719958 -5.24065e-07 2.05837e-06 DIIS @DF-RKS iter 9: -452.40861415388036 -1.96681e-07 4.06032e-07 DIIS @DF-RKS iter 10: -452.40861416022153 -6.34117e-09 2.22654e-07 DIIS @DF-RKS iter 11: -452.40861416267046 -2.44893e-09 6.03001e-08 DIIS @DF-RKS iter 12: -452.40861416287930 -2.08843e-10 1.31461e-08 DIIS @DF-RKS iter 13: -452.40861416288823 -8.92442e-12 5.17874e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000033167 ; deviation = 3.317e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.342260 2A -14.341925 3A -14.341431 4A -14.341064 5A -10.228474 6A -10.225684 7A -10.207981 8A -10.206514 9A -10.205959 10A -10.205072 11A -0.975585 12A -0.923080 13A -0.918653 14A -0.868268 15A -0.762996 16A -0.713607 17A -0.686460 18A -0.632583 19A -0.556741 20A -0.550000 21A -0.524754 22A -0.510900 23A -0.477235 24A -0.475667 25A -0.448947 26A -0.439399 27A -0.418318 28A -0.414009 29A -0.365233 30A -0.359134 31A -0.354118 32A -0.340274 33A -0.287434 34A -0.264385 35A -0.185262 36A -0.129525 Virtual: 37A 0.010089 38A 0.035029 39A 0.046275 40A 0.058442 41A 0.059097 42A 0.081113 43A 0.093746 44A 0.100922 45A 0.116380 46A 0.120020 47A 0.122766 48A 0.128070 49A 0.141414 50A 0.158241 51A 0.170017 52A 0.186090 53A 0.202455 54A 0.213611 55A 0.230432 56A 0.235609 57A 0.242409 58A 0.267768 59A 0.284172 60A 0.291359 61A 0.301869 62A 0.307042 63A 0.337243 64A 0.341248 65A 0.370019 66A 0.382432 67A 0.396627 68A 0.402977 69A 0.408260 70A 0.415121 71A 0.429517 72A 0.436957 73A 0.453427 74A 0.461587 75A 0.472487 76A 0.476774 77A 0.490313 78A 0.496126 79A 0.507152 80A 0.512188 81A 0.522763 82A 0.532946 83A 0.543388 84A 0.551267 85A 0.556099 86A 0.557327 87A 0.573628 88A 0.578217 89A 0.584684 90A 0.586860 91A 0.614404 92A 0.623839 93A 0.628576 94A 0.636217 95A 0.650482 96A 0.652236 97A 0.663001 98A 0.668779 99A 0.681116 100A 0.689901 101A 0.700283 102A 0.712451 103A 0.724524 104A 0.734988 105A 0.753397 106A 0.756491 107A 0.759908 108A 0.765343 109A 0.773338 110A 0.799414 111A 0.802393 112A 0.815066 113A 0.836673 114A 0.849052 115A 0.860789 116A 0.867583 117A 0.891980 118A 0.897575 119A 0.914842 120A 0.930297 121A 0.939866 122A 0.966603 123A 0.973527 124A 0.986214 125A 1.000116 126A 1.007804 127A 1.011691 128A 1.017615 129A 1.034983 130A 1.040573 131A 1.048388 132A 1.054142 133A 1.062505 134A 1.070510 135A 1.079482 136A 1.089877 137A 1.134229 138A 1.144823 139A 1.151214 140A 1.170951 141A 1.266410 142A 1.277014 143A 1.316113 144A 1.326129 145A 1.330100 146A 1.394506 147A 1.412710 148A 1.414638 149A 1.420716 150A 1.426923 151A 1.436239 152A 1.449845 153A 1.489917 154A 1.496664 155A 1.543616 156A 1.562635 157A 1.568357 158A 1.573182 159A 1.580826 160A 1.607557 161A 1.614700 162A 1.616405 163A 1.623727 164A 1.631720 165A 1.639258 166A 1.651114 167A 1.660660 168A 1.673679 169A 1.678207 170A 1.694517 171A 1.705240 172A 1.711480 173A 1.729702 174A 1.736146 175A 1.740834 176A 1.754991 177A 1.762469 178A 1.770971 179A 1.774838 180A 1.796213 181A 1.809761 182A 1.819712 183A 1.827612 184A 1.835843 185A 1.856323 186A 1.860570 187A 1.889114 188A 1.914014 189A 1.940100 190A 1.942081 191A 1.947926 192A 1.951655 193A 1.955619 194A 1.962596 195A 1.967909 196A 1.981428 197A 1.987333 198A 1.998907 199A 2.006555 200A 2.035387 201A 2.039603 202A 2.049048 203A 2.063719 204A 2.082648 205A 2.089161 206A 2.099300 207A 2.107233 208A 2.110905 209A 2.131153 210A 2.134454 211A 2.147305 212A 2.168739 213A 2.175574 214A 2.188432 215A 2.204728 216A 2.225357 217A 2.232014 218A 2.242529 219A 2.256520 220A 2.264390 221A 2.283503 222A 2.309627 223A 2.320551 224A 2.345326 225A 2.355512 226A 2.362338 227A 2.364650 228A 2.386296 229A 2.392278 230A 2.400254 231A 2.404823 232A 2.420912 233A 2.430040 234A 2.444053 235A 2.456674 236A 2.469000 237A 2.506303 238A 2.517126 239A 2.529429 240A 2.531169 241A 2.536871 242A 2.569866 243A 2.576162 244A 2.596356 245A 2.605883 246A 2.621879 247A 2.632419 248A 2.640238 249A 2.669421 250A 2.679037 251A 2.694878 252A 2.717481 253A 2.725033 254A 2.746050 255A 2.760658 256A 2.795311 257A 2.798580 258A 2.837444 259A 2.870142 260A 2.874943 261A 2.888231 262A 2.899731 263A 2.926943 264A 2.936099 265A 2.944025 266A 2.962295 267A 2.994440 268A 3.018931 269A 3.064770 270A 3.094005 271A 3.167184 272A 3.207709 273A 3.227100 274A 3.300423 275A 3.359196 276A 3.369322 277A 3.383079 278A 3.597930 279A 3.626270 280A 3.634053 281A 3.683243 282A 3.690517 283A 3.716213 284A 3.724838 285A 3.792133 286A 3.859837 287A 3.886330 288A 4.050858 289A 4.102013 290A 4.169901 291A 4.309269 292A 4.339213 293A 4.411452 294A 4.456972 295A 4.667773 296A 4.753835 297A 4.779694 298A 4.864393 299A 5.154545 300A 5.450255 301A 5.521706 302A 5.676282 303A 5.696787 304A 5.786932 305A 5.937949 306A 5.974832 307A 18.105173 308A 18.145275 309A 18.596991 310A 18.697984 311A 25.236504 312A 25.319498 313A 25.349790 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40861416288823 => Energetics <= Nuclear Repulsion Energy = 518.5819334993936991 One-Electron Energy = -1640.7227539139562396 Two-Electron Energy = 720.9181176217200573 DFT Exchange-Correlation Energy = -51.1740345300458088 Empirical Dispersion Energy = -0.0118768400000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4086141628882842 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.4095245 287.5624825 1.1529579 Dipole Y : -30.8883201 30.7020699 -0.1862503 Dipole Z : 29.3596774 -30.2141941 -0.8545167 Magnitude : 1.4471351 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:43:07 2023 Module time: user time = 155.40 seconds = 2.59 minutes system time = 3.23 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 6959.92 seconds = 116.00 minutes system time = 150.07 seconds = 2.50 minutes total time = 693 seconds = 11.55 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:43:07 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.503367991430 0.824919653276 0.800736801680 12.000000000000 Gh(C) -6.916278179085 0.985406274317 1.628168110327 12.000000000000 Gh(C) -7.670747520633 -3.303100614874 0.216450872343 12.000000000000 Gh(N) -8.704178115611 -1.080595382452 1.360544928516 14.003074004430 Gh(C) -5.249870781347 -3.420406473753 -0.660321221851 12.000000000000 Gh(H) -7.530359705092 2.533881695543 2.789057162637 1.007825032230 Gh(H) -1.292080979209 2.679480912099 -0.100206725689 1.007825032230 Gh(N) -2.595227367068 2.549149846146 1.330211638386 14.003074004430 Gh(N) -3.655721392456 -1.257941022329 -0.723746200636 14.003074004430 Gh(H) -3.263159937823 4.304405372650 1.790994513041 1.007825032230 Gh(H) -1.776447156866 -1.684730628460 -0.330703835699 1.007825032230 Gh(H) -4.448588975404 -5.138303861386 -1.340405656559 1.007825032230 Gh(H) -10.319449440018 -0.524062031147 0.387481138290 1.007825032230 Gh(H) -8.873524995140 -4.947673145563 0.132314234498 1.007825032230 N 2.011228998289 -2.351133653032 -1.457238045055 14.003074004430 C 3.540227981929 -4.218732065383 -0.173324994137 12.000000000000 H 1.291125175531 1.406028052902 -4.432032696652 1.007825032230 C 3.072468367047 4.409147940345 -2.676139314958 12.000000000000 C 3.008887721777 0.142935053872 -1.213845310774 12.000000000000 H 2.442758756141 5.740274252294 -4.124249690524 1.007825032230 C 5.261090157481 -3.621501655476 1.513452699720 12.000000000000 H 6.321704586314 -5.064031459211 2.555030221646 1.007825032230 N 5.787655774782 -1.067973391780 2.262584985516 14.003074004430 C 4.784590857999 0.751776058482 0.565503198731 12.000000000000 H 7.675699680360 -0.773342114303 2.617300448425 1.007825032230 N 1.720411791695 2.036043765372 -2.638200198893 14.003074004430 N 5.498394342026 3.304624576971 1.031134500450 14.003074004430 H 1.749486725419 -2.814894387678 -3.328575662280 1.007825032230 H 5.730223614428 6.827577212292 -0.943423785385 1.007825032230 C 4.797764287129 4.979074727732 -0.985113367597 12.000000000000 H 7.380061951701 3.449477843039 1.495305673653 1.007825032230 H 3.057409403405 -6.176148983877 -0.624714754725 1.007825032230 Nuclear repulsion = 518.581933499393699 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661907 Total Blocks = 4791 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000095540740 0.000035703678 -0.000080387927 2 -0.000023892657 0.000002098830 0.000027739115 3 -0.000019354325 -0.000004217844 0.000008090753 4 0.000005177622 -0.000001504099 -0.000001118190 5 -0.000043448866 0.000012180436 -0.000004335982 6 0.000002557916 0.000001743760 -0.000000587515 7 -0.000140514696 0.000220512241 0.000557510621 8 -0.000152615921 -0.000071070056 0.000161734254 9 -0.000200883411 0.000013357249 -0.000078975295 10 -0.000044675112 0.000006154789 0.000020694229 11 -0.000341497604 0.000078185600 0.000914079404 12 -0.000080684904 -0.000036399966 0.000013883306 13 -0.000000333375 -0.000000128168 0.000000136593 14 -0.000000429387 0.000000397909 0.000000182534 15 -0.003353143484 0.006608569349 -0.002727930283 16 0.028091651472 0.000827397185 0.028541772194 17 -0.003303197190 -0.003557485527 -0.006070045078 18 0.028056808081 0.017071657844 0.023447433095 19 -0.018911668601 -0.006011306447 -0.018353523923 20 -0.001473706087 0.000296552219 -0.002474507104 21 -0.026611731875 -0.011581778921 -0.025421009188 22 0.003080184152 -0.002033778852 0.001901513263 23 -0.001494288635 0.006184338610 -0.001619263340 24 0.018687794413 0.005648517832 0.022478658701 25 0.003754347639 0.002358994093 0.002704106526 26 -0.001362478477 -0.006085640843 0.003673389958 27 -0.000774754968 -0.004139874179 0.000939197568 28 -0.001805739234 0.000143098444 -0.004382459191 29 0.002893742252 0.002962595878 0.000499691058 30 -0.027454042461 -0.006837685148 -0.026187222013 31 0.004367404280 -0.000352054072 0.003427268531 32 -0.001251606903 -0.001818068608 -0.001883241036 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:43:16 2023 Module time: user time = 76.71 seconds = 1.28 minutes system time = 1.65 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 7036.96 seconds = 117.28 minutes system time = 151.74 seconds = 2.53 minutes total time = 702 seconds = 11.70 minutes Psi4 stopped on: Monday, 04 September 2023 02:43PM Psi4 wall time for execution: 0:00:23.74 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.263348073924 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.277709961395 -0.014361887472 -9.012220449708 -0.014361887472 -9.012220449708 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.50336799 0.82491965 0.80073680 6.000000 12.000000 -6.91627818 0.98540627 1.62816811 6.000000 12.000000 -7.67074752 -3.30310061 0.21645087 7.000000 14.003074 -8.70417812 -1.08059538 1.36054493 6.000000 12.000000 -5.24987078 -3.42040647 -0.66032122 1.000000 1.007825 -7.53035971 2.53388170 2.78905716 1.000000 1.007825 -1.29208098 2.67948091 -0.10020673 7.000000 14.003074 -2.59522737 2.54914985 1.33021164 7.000000 14.003074 -3.65572139 -1.25794102 -0.72374620 1.000000 1.007825 -3.26315994 4.30440537 1.79099451 1.000000 1.007825 -1.77644716 -1.68473063 -0.33070384 1.000000 1.007825 -4.44858898 -5.13830386 -1.34040566 1.000000 1.007825 -10.31944944 -0.52406203 0.38748114 1.000000 1.007825 -8.87352500 -4.94767315 0.13231423 7.000000 14.003074 2.01122900 -2.35113365 -1.45723805 6.000000 12.000000 3.54022798 -4.21873207 -0.17332499 1.000000 1.007825 1.29112518 1.40602805 -4.43203270 6.000000 12.000000 3.07246837 4.40914794 -2.67613931 6.000000 12.000000 3.00888772 0.14293505 -1.21384531 1.000000 1.007825 2.44275876 5.74027425 -4.12424969 6.000000 12.000000 5.26109016 -3.62150166 1.51345270 1.000000 1.007825 6.32170459 -5.06403146 2.55503022 7.000000 14.003074 5.78765577 -1.06797339 2.26258499 6.000000 12.000000 4.78459086 0.75177606 0.56550320 1.000000 1.007825 7.67569968 -0.77334211 2.61730045 7.000000 14.003074 1.72041179 2.03604377 -2.63820020 7.000000 14.003074 5.49839434 3.30462458 1.03113450 1.000000 1.007825 1.74948673 -2.81489439 -3.32857566 1.000000 1.007825 5.73022361 6.82757721 -0.94342379 6.000000 12.000000 4.79776429 4.97907473 -0.98511337 1.000000 1.007825 7.38006195 3.44947784 1.49530567 1.000000 1.007825 3.05740940 -6.17614898 -0.62471475 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.503368 -2.383080 Y(1) = 0.824920 0.436529 Z(1) = 0.800737 0.423732 X(2) = -6.916278 -3.659937 Y(2) = 0.985406 0.521455 Z(2) = 1.628168 0.861589 X(3) = -7.670748 -4.059185 Y(3) = -3.303101 -1.747926 Z(3) = 0.216451 0.114541 X(4) = -8.704178 -4.606053 Y(4) = -1.080595 -0.571826 Z(4) = 1.360545 0.719969 X(5) = -5.249871 -2.778112 Y(5) = -3.420406 -1.810001 Z(5) = -0.660321 -0.349427 X(6) = -7.530360 -3.984895 Y(6) = 2.533882 1.340872 Z(6) = 2.789057 1.475905 X(7) = -1.292081 -0.683740 Y(7) = 2.679481 1.417920 Z(7) = -0.100207 -0.053027 X(8) = -2.595227 -1.373335 Y(8) = 2.549150 1.348952 Z(8) = 1.330212 0.703918 X(9) = -3.655721 -1.934524 Y(9) = -1.257941 -0.665674 Z(9) = -0.723746 -0.382990 X(10) = -3.263160 -1.726790 Y(10) = 4.304405 2.277793 Z(10) = 1.790995 0.947753 X(11) = -1.776447 -0.940055 Y(11) = -1.684731 -0.891521 Z(11) = -0.330704 -0.175001 X(12) = -4.448589 -2.354092 Y(12) = -5.138304 -2.719073 Z(12) = -1.340406 -0.709312 X(13) = -10.319449 -5.460817 Y(13) = -0.524062 -0.277322 Z(13) = 0.387481 0.205046 X(14) = -8.873525 -4.695667 Y(14) = -4.947673 -2.618196 Z(14) = 0.132314 0.070018 X(15) = 2.011229 1.064297 Y(15) = -2.351134 -1.244166 Z(15) = -1.457238 -0.771137 X(16) = 3.540228 1.873408 Y(16) = -4.218732 -2.232457 Z(16) = -0.173325 -0.091720 X(17) = 1.291125 0.683234 Y(17) = 1.406028 0.744038 Z(17) = -4.432033 -2.345331 X(18) = 3.072468 1.625880 Y(18) = 4.409148 2.333221 Z(18) = -2.676139 -1.416152 X(19) = 3.008888 1.592235 Y(19) = 0.142935 0.075638 Z(19) = -1.213845 -0.642339 X(20) = 2.442759 1.292652 Y(20) = 5.740274 3.037622 Z(20) = -4.124250 -2.182459 X(21) = 5.261090 2.784049 Y(21) = -3.621502 -1.916416 Z(21) = 1.513453 0.800885 X(22) = 6.321705 3.345302 Y(22) = -5.064031 -2.679770 Z(22) = 2.555030 1.352064 X(23) = 5.787656 3.062696 Y(23) = -1.067973 -0.565147 Z(23) = 2.262585 1.197308 X(24) = 4.784591 2.531896 Y(24) = 0.751776 0.397823 Z(24) = 0.565503 0.299251 X(25) = 7.675700 4.061805 Y(25) = -0.773342 -0.409235 Z(25) = 2.617300 1.385016 X(26) = 1.720412 0.910403 Y(26) = 2.036044 1.077428 Z(26) = -2.638200 -1.396075 X(27) = 5.498394 2.909625 Y(27) = 3.304625 1.748732 Z(27) = 1.031135 0.545653 X(28) = 1.749487 0.925789 Y(28) = -2.814894 -1.489578 Z(28) = -3.328576 -1.761406 X(29) = 5.730224 3.032304 Y(29) = 6.827577 3.612998 Z(29) = -0.943424 -0.499238 X(30) = 4.797764 2.538868 Y(30) = 4.979075 2.634813 Z(30) = -0.985113 -0.521300 X(31) = 7.380062 3.905361 Y(31) = 3.449478 1.825385 Z(31) = 1.495306 0.791282 X(32) = 3.057409 1.617911 Y(32) = -6.176149 -3.268277 Z(32) = -0.624715 -0.330585 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.38308 -0.06635 -0.00694 -2.39002 Y(1) 0.43653 -0.06675 -0.00110 0.43542 Z(1) 0.42373 -0.07805 -0.00473 0.41900 X(2) -3.65994 0.03802 -0.00023 -3.66017 Y(2) 0.52145 -0.14173 -0.01327 0.50818 Z(2) 0.86159 -0.06363 -0.00313 0.85846 X(3) -4.05918 0.22208 0.01135 -4.04783 Y(3) -1.74793 0.10112 0.01007 -1.73786 Z(3) 0.11454 -0.03512 -0.00009 0.11445 X(4) -4.60605 -0.06673 0.00161 -4.60444 Y(4) -0.57183 -0.01221 0.00126 -0.57056 Z(4) 0.71997 -0.07321 -0.00489 0.71508 X(5) -2.77811 -0.24271 -0.00937 -2.78748 Y(5) -1.81000 0.18436 0.01535 -1.79465 Z(5) -0.34943 0.13030 0.00678 -0.34265 X(6) -3.98489 -0.02983 0.00017 -3.98472 Y(6) 1.34087 0.07634 0.00167 1.34254 Z(6) 1.47591 0.05212 -0.00084 1.47507 X(7) -0.68374 -0.02392 -0.01009 -0.69383 Y(7) 1.41792 0.00138 0.00064 1.41856 Z(7) -0.05303 0.00001 0.00409 -0.04893 X(8) -1.37334 0.03897 0.00559 -1.36775 Y(8) 1.34895 0.06256 0.00570 1.35465 Z(8) 0.70392 0.01762 -0.00325 0.70067 X(9) -1.93452 0.08971 -0.00171 -1.93623 Y(9) -0.66567 0.02753 0.00276 -0.66291 Z(9) -0.38299 0.07688 0.00805 -0.37494 X(10) -1.72679 0.01501 0.00190 -1.72489 Y(10) 2.27779 -0.04551 -0.00985 2.26794 Z(10) 0.94775 0.00018 0.00004 0.94780 X(11) -0.94006 -0.09640 -0.00642 -0.94648 Y(11) -0.89152 0.00740 -0.00171 -0.89323 Z(11) -0.17500 -0.02607 -0.00101 -0.17601 X(12) -2.35409 0.05975 0.00221 -2.35188 Y(12) -2.71907 -0.12852 -0.00784 -2.72691 Z(12) -0.70931 -0.05479 -0.00297 -0.71229 X(13) -5.46082 0.08606 0.00707 -5.45375 Y(13) -0.27732 -0.01655 -0.00045 -0.27777 Z(13) 0.20505 0.04851 0.00204 0.20708 X(14) -4.69567 -0.05430 -0.00330 -4.69897 Y(14) -2.61820 -0.05184 -0.00363 -2.62183 Z(14) 0.07002 0.00800 0.00099 0.07100 X(15) 1.06430 0.02413 0.00812 1.07242 Y(15) -1.24417 -0.06041 -0.00286 -1.24702 Z(15) -0.77114 0.01994 0.00841 -0.76273 X(16) 1.87341 -0.21835 -0.01258 1.86082 Y(16) -2.23246 -0.02109 0.00797 -2.22449 Z(16) -0.09172 -0.22384 -0.01303 -0.10475 X(17) 0.68323 0.02242 0.00202 0.68526 Y(17) 0.74404 0.02765 0.00097 0.74501 Z(17) -2.34533 0.04525 0.00084 -2.34449 X(18) 1.62588 -0.21793 -0.01175 1.61413 Y(18) 2.33322 -0.11945 -0.01384 2.31938 Z(18) -1.41615 -0.19670 -0.00702 -1.42318 X(19) 1.59223 0.18751 0.01487 1.60711 Y(19) 0.07564 0.04936 0.00294 0.07858 Z(19) -0.64234 0.16248 0.01192 -0.63042 X(20) 1.29265 0.01271 0.00035 1.29300 Y(20) 3.03762 -0.00414 0.00198 3.03960 Z(20) -2.18246 0.01967 -0.00054 -2.18300 X(21) 2.78405 0.21432 0.00881 2.79286 Y(21) -1.91642 0.09880 0.01255 -1.90386 Z(21) 0.80088 0.20849 0.00965 0.81053 X(22) 3.34530 -0.02613 -0.00084 3.34446 Y(22) -2.67977 0.01742 -0.00059 -2.68036 Z(22) 1.35206 -0.01653 0.00095 1.35302 X(23) 3.06270 0.01330 -0.00123 3.06146 Y(23) -0.56515 -0.04756 -0.00558 -0.57073 Z(23) 1.19731 -0.00200 -0.00299 1.19432 X(24) 2.53190 -0.15216 -0.01322 2.51868 Y(24) 0.39782 -0.04584 -0.00441 0.39341 Z(24) 0.29925 -0.17033 -0.01517 0.28408 X(25) 4.06181 -0.03421 -0.00167 4.06014 Y(25) -0.40924 -0.01878 -0.00137 -0.41060 Z(25) 1.38502 -0.01868 -0.00294 1.38207 X(26) 0.91040 0.00413 0.00643 0.91684 Y(26) 1.07743 0.05279 0.00662 1.08405 Z(26) -1.39608 -0.04606 0.00201 -1.39406 X(27) 2.90962 0.01202 -0.00066 2.90897 Y(27) 1.74873 0.02979 0.00248 1.75121 Z(27) 0.54565 -0.02146 -0.00461 0.54104 X(28) 0.92579 0.01870 0.00263 0.92842 Y(28) -1.48958 -0.00201 -0.00069 -1.49026 Z(28) -1.76141 0.02702 -0.00145 -1.76286 X(29) 3.03230 -0.02387 -0.00101 3.03129 Y(29) 3.61300 -0.02502 0.00062 3.61361 Z(29) -0.49924 -0.00489 0.00032 -0.49892 X(30) 2.53887 0.22264 0.01015 2.54902 Y(30) 2.63481 0.05081 -0.00384 2.63097 Z(30) -0.52130 0.22497 0.01451 -0.50679 X(31) 3.90536 -0.03888 -0.00233 3.90304 Y(31) 1.82539 0.00409 -0.00042 1.82497 Z(31) 0.79128 -0.02535 -0.00282 0.78846 X(32) 1.61791 0.01018 0.00003 1.61794 Y(32) -3.26828 0.01609 -0.00210 -3.27038 Z(32) -0.33058 0.01525 0.00090 -0.32968 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 8 -773.27770996 -3.67e-03 2.95e-02 1.14e-02 o 2.90e-02 1.23e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3900231377 0.4354243824 0.4190010341 C -3.6601676234 0.5081829250 0.8584574931 C -4.0478301428 -1.7378563982 0.1144459802 N -4.6044382833 -0.5705619510 0.7150759224 C -2.7874820234 -1.7946549021 -0.3426461402 H -3.9847225467 1.3425443385 1.4750653600 H -0.6938255990 1.4185569458 -0.0489344394 N -1.3677479693 1.3546539867 0.7006726609 N -1.9362320753 -0.6629111346 -0.3749398002 H -1.7248870156 2.2679388393 0.9477973482 H -0.9464796552 -0.8932285644 -0.1760148443 H -2.3518833417 -2.7269131777 -0.7122855817 H -5.4537481869 -0.2777744628 0.2070835992 H -4.6989675112 -2.6218304153 0.0710034954 N 1.0724174317 -1.2470243154 -0.7627256732 C 1.8608244341 -2.2244854977 -0.1047473777 H 0.6852550004 0.7450117172 -2.3444915915 C 1.6141304580 2.3193759481 -1.4231752502 C 1.6071082753 0.0785759465 -0.6304205443 H 1.2929984674 3.0395987531 -2.1830001783 C 2.7928611111 -1.9038642032 0.8105328621 H 3.3444577535 -2.6803613213 1.3530159254 N 3.0614634207 -0.5707320532 1.1943190412 C 2.5186779227 0.3934093961 0.2840765992 H 4.0601391739 -0.4106022839 1.3820710190 N 0.9168363935 1.0840455609 -1.3940625416 N 2.9089658754 1.7512131029 0.5410387811 H 0.9284165579 -1.4902638931 -1.7628561135 H 3.0312911413 3.6136147523 -0.4989161673 C 2.5490209152 2.6309718562 -0.5067931585 H 3.9030350104 1.8249686154 0.7884574194 H 1.6179415864 -3.2703786447 -0.3296806984 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.390023137653 0.435424382420 0.419001034119 C -3.660167623420 0.508182925045 0.858457493092 C -4.047830142775 -1.737856398191 0.114445980238 N -4.604438283322 -0.570561950981 0.715075922405 C -2.787482023436 -1.794654902109 -0.342646140156 H -3.984722546736 1.342544338491 1.475065360005 H -0.693825599016 1.418556945799 -0.048934439430 N -1.367747969302 1.354653986702 0.700672660949 N -1.936232075325 -0.662911134612 -0.374939800237 H -1.724887015614 2.267938839325 0.947797348240 H -0.946479655183 -0.893228564391 -0.176014844281 H -2.351883341699 -2.726913177658 -0.712285581706 H -5.453748186909 -0.277774462783 0.207083599175 H -4.698967511237 -2.621830415257 0.071003495381 N 1.072417431662 -1.247024315433 -0.762725673234 C 1.860824434126 -2.224485497704 -0.104747377662 H 0.685255000372 0.745011717233 -2.344491591456 C 1.614130457995 2.319375948104 -1.423175250202 C 1.607108275275 0.078575946512 -0.630420544270 H 1.292998467387 3.039598753087 -2.183000178266 C 2.792861111118 -1.903864203193 0.810532862074 H 3.344457753533 -2.680361321322 1.353015925366 N 3.061463420651 -0.570732053203 1.194319041231 C 2.518677922668 0.393409396083 0.284076599214 H 4.060139173888 -0.410602283922 1.382071018950 N 0.916836393532 1.084045560910 -1.394062541579 N 2.908965875413 1.751213102935 0.541038781129 H 0.928416557918 -1.490263893073 -1.762856113505 H 3.031291141295 3.613614752289 -0.498916167329 C 2.549020915243 2.630971856208 -0.506793158528 H 3.903035010370 1.824968615437 0.788457419384 H 1.617941586442 -3.270378644678 -0.329680698415 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.51648916367177, 0.822832831121179, 0.7917972007679556, -6.916714381532465, 0.9603265499682854, 1.622249552291672, -7.649290372217036, -3.2840726379554326, 0.21627155880898827, -8.701127317051819, -1.0782058249613489, 1.3512976522545275, -5.267577603931084, -3.39140625469547, -0.6475073628405627, -7.530034299268073, 2.5370411110328126, 2.78746954755938, -1.3111403609728929, 2.680684120926815, -0.09247268862632735, -2.5846690706309756, 2.559925029626841, 1.3240794327896224, -3.658948337691253, -1.2527204899336577, -0.7085335359826674, -3.259564056869389, 4.285783275612692, 1.7910774106096305, -1.7885873316128882, -1.687957354134148, -0.3326198497065598, -4.444415394836861, -5.153119073676165, -1.3460246725370097, -10.306090430469858, -0.5249176593053473, 0.39133128751410134, -8.879761668661892, -4.954541432231089, 0.13417716022011877], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:43:16 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516489163672 0.822832831121 0.791797200768 12.000000000000 C -6.916714381532 0.960326549968 1.622249552292 12.000000000000 C -7.649290372217 -3.284072637955 0.216271558809 12.000000000000 N -8.701127317052 -1.078205824961 1.351297652255 14.003074004430 C -5.267577603931 -3.391406254695 -0.647507362841 12.000000000000 H -7.530034299268 2.537041111033 2.787469547559 1.007825032230 H -1.311140360973 2.680684120927 -0.092472688626 1.007825032230 N -2.584669070631 2.559925029627 1.324079432790 14.003074004430 N -3.658948337691 -1.252720489934 -0.708533535983 14.003074004430 H -3.259564056869 4.285783275613 1.791077410610 1.007825032230 H -1.788587331613 -1.687957354134 -0.332619849707 1.007825032230 H -4.444415394837 -5.153119073676 -1.346024672537 1.007825032230 H -10.306090430470 -0.524917659305 0.391331287514 1.007825032230 H -8.879761668662 -4.954541432231 0.134177160220 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12201 B = 0.01666 C = 0.01476 [cm^-1] Rotational constants: A = 3657.71777 B = 499.34239 C = 442.52245 [MHz] Nuclear repulsion = 295.134799263633795 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295559 Total Blocks = 2214 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.676 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4788 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0289 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.912 [GiB]. Minimum eigenvalue in the overlap matrix is 1.3863655819E-03. Reciprocal condition number of the overlap matrix is 2.4841903271E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.49696774571709 -3.20497e+02 0.00000e+00 @DF-RKS iter 1: -320.40650453370296 9.04632e-02 7.05232e-03 DIIS/ADIIS @DF-RKS iter 2: -320.23376570508481 1.72739e-01 8.46677e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85648555862451 -6.22720e-01 8.17282e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85903362747234 -2.54807e-03 5.89966e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86185685841014 -2.82323e-03 1.71091e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86209254722144 -2.35689e-04 6.93137e-05 DIIS @DF-RKS iter 7: -320.86213239276395 -3.98455e-05 4.46345e-06 DIIS @DF-RKS iter 8: -320.86213251272773 -1.19964e-07 2.70666e-06 DIIS @DF-RKS iter 9: -320.86213256915295 -5.64252e-08 7.19115e-07 DIIS @DF-RKS iter 10: -320.86213257287710 -3.72415e-09 1.86244e-07 DIIS @DF-RKS iter 11: -320.86213257313750 -2.60400e-10 7.79922e-08 DIIS @DF-RKS iter 12: -320.86213257319019 -5.26938e-11 1.52367e-08 DIIS @DF-RKS iter 13: -320.86213257319196 -1.76215e-12 6.02118e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000152004 ; deviation = 1.520e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338624 2A -14.334470 3A -14.321698 4A -10.237912 5A -10.200155 6A -10.195159 7A -10.178990 8A -0.957869 9A -0.899527 10A -0.871220 11A -0.735055 12A -0.681091 13A -0.610852 14A -0.534724 15A -0.517672 16A -0.506647 17A -0.466808 18A -0.451449 19A -0.427674 20A -0.400907 21A -0.382254 22A -0.361410 23A -0.312850 24A -0.283274 25A -0.221042 26A -0.143473 Virtual: 27A 0.027007 28A 0.048524 29A 0.063022 30A 0.086185 31A 0.101901 32A 0.109168 33A 0.113947 34A 0.144240 35A 0.145159 36A 0.207743 37A 0.241058 38A 0.263443 39A 0.323135 40A 0.340109 41A 0.405471 42A 0.425263 43A 0.439801 44A 0.469489 45A 0.483940 46A 0.492236 47A 0.523793 48A 0.532941 49A 0.540893 50A 0.567208 51A 0.587349 52A 0.595709 53A 0.603545 54A 0.617399 55A 0.627349 56A 0.651357 57A 0.673241 58A 0.692898 59A 0.706240 60A 0.754728 61A 0.773599 62A 0.797650 63A 0.827456 64A 0.830658 65A 0.847246 66A 0.882119 67A 0.899828 68A 0.909280 69A 0.955902 70A 0.975249 71A 1.014075 72A 1.026007 73A 1.037775 74A 1.057664 75A 1.072310 76A 1.132349 77A 1.157321 78A 1.236494 79A 1.286846 80A 1.321271 81A 1.356739 82A 1.397566 83A 1.431904 84A 1.451466 85A 1.462722 86A 1.491666 87A 1.532584 88A 1.549957 89A 1.568527 90A 1.584485 91A 1.606748 92A 1.630845 93A 1.658643 94A 1.660375 95A 1.698246 96A 1.730077 97A 1.743017 98A 1.749670 99A 1.794155 100A 1.809256 101A 1.832104 102A 1.874149 103A 1.934307 104A 1.944756 105A 1.967227 106A 1.997337 107A 2.004845 108A 2.039377 109A 2.055518 110A 2.076690 111A 2.088012 112A 2.129707 113A 2.164151 114A 2.229926 115A 2.301581 116A 2.356993 117A 2.396078 118A 2.433888 119A 2.508654 120A 2.523536 121A 2.563251 122A 2.577632 123A 2.603919 124A 2.636094 125A 2.683421 126A 2.707455 127A 2.790400 128A 2.815388 129A 2.840713 130A 2.922333 131A 2.963263 132A 3.154865 133A 3.369569 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86213257319196 => Energetics <= Nuclear Repulsion Energy = 295.1347992636337949 One-Electron Energy = -1018.6072112012924435 Two-Electron Energy = 439.1111115576017028 DFT Exchange-Correlation Energy = -36.4933174231350037 Empirical Dispersion Energy = -0.0075147700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8621325731919569 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.6823305 -288.2332357 0.4490948 Dipole Y : 31.0000316 -30.5679531 0.4320786 Dipole Z : -29.4066158 28.9977087 -0.4089071 Magnitude : 0.7453744 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:43:20 2023 Module time: user time = 40.04 seconds = 0.67 minutes system time = 0.48 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 7081.73 seconds = 118.03 minutes system time = 152.41 seconds = 2.54 minutes total time = 706 seconds = 11.77 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:43:20 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516489163672 0.822832831121 0.791797200768 12.000000000000 C -6.916714381532 0.960326549968 1.622249552292 12.000000000000 C -7.649290372217 -3.284072637955 0.216271558809 12.000000000000 N -8.701127317052 -1.078205824961 1.351297652255 14.003074004430 C -5.267577603931 -3.391406254695 -0.647507362841 12.000000000000 H -7.530034299268 2.537041111033 2.787469547559 1.007825032230 H -1.311140360973 2.680684120927 -0.092472688626 1.007825032230 N -2.584669070631 2.559925029627 1.324079432790 14.003074004430 N -3.658948337691 -1.252720489934 -0.708533535983 14.003074004430 H -3.259564056869 4.285783275613 1.791077410610 1.007825032230 H -1.788587331613 -1.687957354134 -0.332619849707 1.007825032230 H -4.444415394837 -5.153119073676 -1.346024672537 1.007825032230 H -10.306090430470 -0.524917659305 0.391331287514 1.007825032230 H -8.879761668662 -4.954541432231 0.134177160220 1.007825032230 Nuclear repulsion = 295.134799263633795 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295559 Total Blocks = 2214 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002611407818 0.003909805621 0.007052954770 2 -0.000166769262 0.002932301100 -0.001000970810 3 0.001955105802 0.000573799404 -0.000963327862 4 0.004571010005 0.002160059488 0.005248967918 5 0.002544019365 0.005817274490 -0.000355612425 6 0.001306209133 -0.002866609659 -0.000635764864 7 -0.002199992350 -0.003987819807 0.007865731953 8 0.004174096705 0.008145008603 -0.008221255836 9 -0.014402680238 -0.004734804699 -0.002176686849 10 -0.000291279288 -0.005039621165 -0.001228953925 11 0.012069011943 -0.001362812240 -0.001195698888 12 0.001410869846 -0.001771811256 0.000120473145 13 -0.005757284280 0.000419569724 -0.003625615262 14 -0.002593200719 -0.004184220406 -0.000876926118 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:43:21 2023 Module time: user time = 13.15 seconds = 0.22 minutes system time = 0.25 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 7095.16 seconds = 118.25 minutes system time = 152.67 seconds = 2.54 minutes total time = 707 seconds = 11.78 minutes Psi4 stopped on: Monday, 04 September 2023 02:43PM Psi4 wall time for execution: 0:00:05.11 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0265752380076076, -2.3565344279547915, -1.4413426312671156, 3.516448548057527, -4.203668360713362, -0.197943856141845, 1.2949442768030146, 1.40786810582667, -4.430447011290174, 3.050264496369485, 4.382985323890353, -2.689411451411037, 3.0369944942259393, 0.14848701895705493, -1.191322172532383, 2.4434129839981615, 5.744009174617253, -4.1252724687477205, 5.277742606454656, -3.5977819240979443, 1.5316851250024213, 6.320109192340695, -5.065148814568469, 2.5568295423241367, 5.785327408137444, -1.078527271574729, 2.2569358943460838, 4.759611472079369, 0.7434360137782748, 0.5368269711664524, 7.672551069890375, -0.7759258631008903, 2.611735711748476, 1.7325696856270363, 2.0485492176389237, -2.634396405343678, 5.497148812832307, 3.3093131518608505, 1.0224151195857687, 1.7544530248046049, -2.816190612565737, -3.33131525311387, 5.728310063574274, 6.8287422047403545, -0.94281491581543, 4.816951417873733, 4.971816252020953, -0.9577002718740408, 7.37566722767252, 3.4486908707327237, 1.489968584221262, 3.057466485365008, -6.180119964986694, -0.6230062288533921], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:43:21 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.026575238008 -2.356534427955 -1.441342631267 14.003074004430 C 3.516448548058 -4.203668360713 -0.197943856142 12.000000000000 H 1.294944276803 1.407868105827 -4.430447011290 1.007825032230 C 3.050264496369 4.382985323890 -2.689411451411 12.000000000000 C 3.036994494226 0.148487018957 -1.191322172532 12.000000000000 H 2.443412983998 5.744009174617 -4.125272468748 1.007825032230 C 5.277742606455 -3.597781924098 1.531685125002 12.000000000000 H 6.320109192341 -5.065148814568 2.556829542324 1.007825032230 N 5.785327408137 -1.078527271575 2.256935894346 14.003074004430 C 4.759611472079 0.743436013778 0.536826971166 12.000000000000 H 7.672551069890 -0.775925863101 2.611735711748 1.007825032230 N 1.732569685627 2.048549217639 -2.634396405344 14.003074004430 N 5.497148812832 3.309313151861 1.022415119586 14.003074004430 H 1.754453024805 -2.816190612566 -3.331315253114 1.007825032230 H 5.728310063574 6.828742204740 -0.942814915815 1.007825032230 C 4.816951417874 4.971816252021 -0.957700271874 12.000000000000 H 7.375667227673 3.448690870733 1.489968584221 1.007825032230 H 3.057466485365 -6.180119964987 -0.623006228853 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03461 B = 0.02121 C = 0.01532 [cm^-1] Rotational constants: A = 1037.47424 B = 635.87480 C = 459.33638 [MHz] Nuclear repulsion = 519.531692553532821 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375937 Total Blocks = 2761 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.170 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4269 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6358 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.418 [GiB]. Minimum eigenvalue in the overlap matrix is 9.3313766571E-04. Reciprocal condition number of the overlap matrix is 1.6651448352E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.21598986233397 -4.52216e+02 0.00000e+00 @DF-RKS iter 1: -451.87344646676110 3.42543e-01 5.53474e-03 DIIS/ADIIS @DF-RKS iter 2: -451.66203888099039 2.11408e-01 6.75085e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39931676297141 -7.37278e-01 6.20784e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40398196098164 -4.66520e-03 2.93922e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40528737366066 -1.30541e-03 7.66350e-05 DIIS @DF-RKS iter 6: -452.40535854912139 -7.11755e-05 3.44495e-05 DIIS @DF-RKS iter 7: -452.40537746022483 -1.89111e-05 1.02789e-05 DIIS @DF-RKS iter 8: -452.40537920893854 -1.74871e-06 3.25820e-06 DIIS @DF-RKS iter 9: -452.40537937445163 -1.65513e-07 7.19455e-07 DIIS @DF-RKS iter 10: -452.40537938240840 -7.95677e-09 3.03804e-07 DIIS @DF-RKS iter 11: -452.40537938371426 -1.30586e-09 1.67213e-07 DIIS @DF-RKS iter 12: -452.40537938419442 -4.80156e-10 2.74626e-08 DIIS @DF-RKS iter 13: -452.40537938420636 -1.19371e-11 1.30327e-08 DIIS @DF-RKS iter 14: -452.40537938420908 -2.72848e-12 4.78695e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999618156 ; deviation = -3.818e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.340495 2A -14.339775 3A -14.339527 4A -14.338867 5A -10.226869 6A -10.225190 7A -10.205369 8A -10.204335 9A -10.204192 10A -10.203570 11A -0.977088 12A -0.922389 13A -0.920854 14A -0.871063 15A -0.757982 16A -0.701491 17A -0.691521 18A -0.633613 19A -0.557266 20A -0.547697 21A -0.523190 22A -0.509113 23A -0.479499 24A -0.474296 25A -0.449264 26A -0.437184 27A -0.420005 28A -0.405058 29A -0.363659 30A -0.360144 31A -0.352082 32A -0.339379 33A -0.289619 34A -0.260555 35A -0.175591 36A -0.130153 Virtual: 37A 0.009929 38A 0.039085 39A 0.047538 40A 0.058756 41A 0.061715 42A 0.095163 43A 0.104641 44A 0.118711 45A 0.124188 46A 0.129850 47A 0.159157 48A 0.182882 49A 0.221667 50A 0.224998 51A 0.237846 52A 0.290901 53A 0.299293 54A 0.331388 55A 0.377919 56A 0.396913 57A 0.421777 58A 0.432124 59A 0.461934 60A 0.463176 61A 0.464206 62A 0.481422 63A 0.488973 64A 0.489782 65A 0.508574 66A 0.542693 67A 0.550826 68A 0.556630 69A 0.563923 70A 0.576242 71A 0.578001 72A 0.581444 73A 0.593729 74A 0.629287 75A 0.637105 76A 0.641587 77A 0.654299 78A 0.671983 79A 0.675825 80A 0.693202 81A 0.734555 82A 0.738574 83A 0.761138 84A 0.766834 85A 0.773166 86A 0.823958 87A 0.840264 88A 0.848838 89A 0.887589 90A 0.895495 91A 0.938212 92A 0.941217 93A 0.978104 94A 0.986984 95A 1.011875 96A 1.014897 97A 1.029017 98A 1.033356 99A 1.044171 100A 1.053712 101A 1.059022 102A 1.078832 103A 1.124309 104A 1.143671 105A 1.170121 106A 1.260269 107A 1.268886 108A 1.321324 109A 1.328090 110A 1.345518 111A 1.397280 112A 1.413507 113A 1.417478 114A 1.426826 115A 1.448188 116A 1.494592 117A 1.503788 118A 1.538548 119A 1.566548 120A 1.571529 121A 1.577677 122A 1.581192 123A 1.615641 124A 1.623447 125A 1.628045 126A 1.628748 127A 1.635401 128A 1.660260 129A 1.687864 130A 1.695190 131A 1.707420 132A 1.732543 133A 1.761360 134A 1.770377 135A 1.820940 136A 1.826449 137A 1.840995 138A 1.844524 139A 1.904524 140A 1.928676 141A 1.941005 142A 1.954980 143A 1.972647 144A 1.974162 145A 1.979595 146A 2.018189 147A 2.049448 148A 2.056794 149A 2.094769 150A 2.107842 151A 2.133649 152A 2.167480 153A 2.199162 154A 2.212524 155A 2.253819 156A 2.340279 157A 2.369437 158A 2.372975 159A 2.405547 160A 2.426194 161A 2.442360 162A 2.453905 163A 2.531576 164A 2.536156 165A 2.552624 166A 2.585039 167A 2.611928 168A 2.621195 169A 2.686579 170A 2.709240 171A 2.717418 172A 2.746298 173A 2.860700 174A 2.894931 175A 2.900837 176A 2.912693 177A 2.927283 178A 2.988535 179A 3.372222 180A 3.383193 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40537938420908 => Energetics <= Nuclear Repulsion Energy = 519.5316925535328210 One-Electron Energy = -1642.7101499415775834 Two-Electron Energy = 721.9708204698667942 DFT Exchange-Correlation Energy = -51.1858708860311182 Empirical Dispersion Energy = -0.0118715800000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4053793842090840 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.7115217 287.6863405 0.9748189 Dipole Y : -30.9218491 30.7231757 -0.1986734 Dipole Z : 29.3247683 -30.1762321 -0.8514638 Magnitude : 1.3094784 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:43:28 2023 Module time: user time = 66.55 seconds = 1.11 minutes system time = 0.84 seconds = 0.01 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 7162.69 seconds = 119.38 minutes system time = 153.55 seconds = 2.56 minutes total time = 714 seconds = 11.90 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:43:28 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.026575238008 -2.356534427955 -1.441342631267 14.003074004430 C 3.516448548058 -4.203668360713 -0.197943856142 12.000000000000 H 1.294944276803 1.407868105827 -4.430447011290 1.007825032230 C 3.050264496369 4.382985323890 -2.689411451411 12.000000000000 C 3.036994494226 0.148487018957 -1.191322172532 12.000000000000 H 2.443412983998 5.744009174617 -4.125272468748 1.007825032230 C 5.277742606455 -3.597781924098 1.531685125002 12.000000000000 H 6.320109192341 -5.065148814568 2.556829542324 1.007825032230 N 5.785327408137 -1.078527271575 2.256935894346 14.003074004430 C 4.759611472079 0.743436013778 0.536826971166 12.000000000000 H 7.672551069890 -0.775925863101 2.611735711748 1.007825032230 N 1.732569685627 2.048549217639 -2.634396405344 14.003074004430 N 5.497148812832 3.309313151861 1.022415119586 14.003074004430 H 1.754453024805 -2.816190612566 -3.331315253114 1.007825032230 H 5.728310063574 6.828742204740 -0.942814915815 1.007825032230 C 4.816951417874 4.971816252021 -0.957700271874 12.000000000000 H 7.375667227673 3.448690870733 1.489968584221 1.007825032230 H 3.057466485365 -6.180119964987 -0.623006228853 1.007825032230 Nuclear repulsion = 519.531692553532821 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375937 Total Blocks = 2761 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.004822722588 -0.003741253655 0.013636468358 2 -0.005785911473 0.005323031262 -0.004381549246 3 -0.004119568317 -0.003191547928 -0.008973038192 4 -0.004653226289 -0.005649500084 -0.001778461769 5 0.015104664686 0.002691856897 0.011887728414 6 -0.001046758752 0.002147844377 -0.003030502417 7 0.001298461148 0.010461514366 0.003031939970 8 0.002793338266 -0.002810267097 0.001334211078 9 -0.002862428389 -0.008810609395 -0.002182760293 10 -0.015630519824 -0.005145610638 -0.011926989947 11 0.004315718494 0.000927621353 0.003091845052 12 0.003371533961 0.010506330593 0.006679221930 13 -0.002133930265 0.006565380050 -0.006186476831 14 -0.002769237274 -0.002754577074 -0.010690621370 15 0.002141128870 0.002645256240 -0.000362139787 16 0.002418686283 -0.005825540581 0.008636133755 17 0.003562305202 0.001222693790 0.002729393380 18 -0.000819325382 -0.004580108064 -0.001516469952 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:43:30 2023 Module time: user time = 26.21 seconds = 0.44 minutes system time = 0.56 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 7189.66 seconds = 119.83 minutes system time = 154.13 seconds = 2.57 minutes total time = 716 seconds = 11.93 minutes Psi4 stopped on: Monday, 04 September 2023 02:43PM Psi4 wall time for execution: 0:00:08.95 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.51648916367177, 0.822832831121179, 0.7917972007679556, -6.916714381532465, 0.9603265499682854, 1.622249552291672, -7.649290372217036, -3.2840726379554326, 0.21627155880898827, -8.701127317051819, -1.0782058249613489, 1.3512976522545275, -5.267577603931084, -3.39140625469547, -0.6475073628405627, -7.530034299268073, 2.5370411110328126, 2.78746954755938, -1.3111403609728929, 2.680684120926815, -0.09247268862632735, -2.5846690706309756, 2.559925029626841, 1.3240794327896224, -3.658948337691253, -1.2527204899336577, -0.7085335359826674, -3.259564056869389, 4.285783275612692, 1.7910774106096305, -1.7885873316128882, -1.687957354134148, -0.3326198497065598, -4.444415394836861, -5.153119073676165, -1.3460246725370097, -10.306090430469858, -0.5249176593053473, 0.39133128751410134, -8.879761668661892, -4.954541432231089, 0.13417716022011877, 2.0265752380076076, -2.3565344279547915, -1.4413426312671156, 3.516448548057527, -4.203668360713362, -0.197943856141845, 1.2949442768030146, 1.40786810582667, -4.430447011290174, 3.050264496369485, 4.382985323890353, -2.689411451411037, 3.0369944942259393, 0.14848701895705493, -1.191322172532383, 2.4434129839981615, 5.744009174617253, -4.1252724687477205, 5.277742606454656, -3.5977819240979443, 1.5316851250024213, 6.320109192340695, -5.065148814568469, 2.5568295423241367, 5.785327408137444, -1.078527271574729, 2.2569358943460838, 4.759611472079369, 0.7434360137782748, 0.5368269711664524, 7.672551069890375, -0.7759258631008903, 2.611735711748476, 1.7325696856270363, 2.0485492176389237, -2.634396405343678, 5.497148812832307, 3.3093131518608505, 1.0224151195857687, 1.7544530248046049, -2.816190612565737, -3.33131525311387, 5.728310063574274, 6.8287422047403545, -0.94281491581543, 4.816951417873733, 4.971816252020953, -0.9577002718740408, 7.37566722767252, 3.4486908707327237, 1.489968584221262, 3.057466485365008, -6.180119964986694, -0.6230062288533921], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:43:30 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516489163672 0.822832831121 0.791797200768 12.000000000000 C -6.916714381532 0.960326549968 1.622249552292 12.000000000000 C -7.649290372217 -3.284072637955 0.216271558809 12.000000000000 N -8.701127317052 -1.078205824961 1.351297652255 14.003074004430 C -5.267577603931 -3.391406254695 -0.647507362841 12.000000000000 H -7.530034299268 2.537041111033 2.787469547559 1.007825032230 H -1.311140360973 2.680684120927 -0.092472688626 1.007825032230 N -2.584669070631 2.559925029627 1.324079432790 14.003074004430 N -3.658948337691 -1.252720489934 -0.708533535983 14.003074004430 H -3.259564056869 4.285783275613 1.791077410610 1.007825032230 H -1.788587331613 -1.687957354134 -0.332619849707 1.007825032230 H -4.444415394837 -5.153119073676 -1.346024672537 1.007825032230 H -10.306090430470 -0.524917659305 0.391331287514 1.007825032230 H -8.879761668662 -4.954541432231 0.134177160220 1.007825032230 N 2.026575238008 -2.356534427955 -1.441342631267 14.003074004430 C 3.516448548058 -4.203668360713 -0.197943856142 12.000000000000 H 1.294944276803 1.407868105827 -4.430447011290 1.007825032230 C 3.050264496369 4.382985323890 -2.689411451411 12.000000000000 C 3.036994494226 0.148487018957 -1.191322172532 12.000000000000 H 2.443412983998 5.744009174617 -4.125272468748 1.007825032230 C 5.277742606455 -3.597781924098 1.531685125002 12.000000000000 H 6.320109192341 -5.065148814568 2.556829542324 1.007825032230 N 5.785327408137 -1.078527271575 2.256935894346 14.003074004430 C 4.759611472079 0.743436013778 0.536826971166 12.000000000000 H 7.672551069890 -0.775925863101 2.611735711748 1.007825032230 N 1.732569685627 2.048549217639 -2.634396405344 14.003074004430 N 5.497148812832 3.309313151861 1.022415119586 14.003074004430 H 1.754453024805 -2.816190612566 -3.331315253114 1.007825032230 H 5.728310063574 6.828742204740 -0.942814915815 1.007825032230 C 4.816951417874 4.971816252021 -0.957700271874 12.000000000000 H 7.375667227673 3.448690870733 1.489968584221 1.007825032230 H 3.057466485365 -6.180119964987 -0.623006228853 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02673 B = 0.00912 C = 0.00768 [cm^-1] Rotational constants: A = 801.21679 B = 273.40395 C = 230.21969 [MHz] Nuclear repulsion = 1191.460815443759657 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661867 Total Blocks = 4765 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.472 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2531 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7042 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.116 [GiB]. Minimum eigenvalue in the overlap matrix is 8.9928290311E-04. Reciprocal condition number of the overlap matrix is 1.5779161220E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.79583258495927 -7.72796e+02 0.00000e+00 @DF-RKS iter 1: -772.32954694396665 4.66286e-01 4.31823e-03 DIIS/ADIIS @DF-RKS iter 2: -771.82038291837671 5.09164e-01 5.37342e-03 DIIS/ADIIS @DF-RKS iter 3: -773.25872036341127 -1.43834e+00 7.53571e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27377595192070 -1.50556e-02 5.31491e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28618043062113 -1.24045e-02 2.03900e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28816132654094 -1.98090e-03 6.09754e-05 DIIS @DF-RKS iter 7: -773.28833282594292 -1.71499e-04 1.00388e-05 DIIS @DF-RKS iter 8: -773.28833673147801 -3.90554e-06 4.00592e-06 DIIS @DF-RKS iter 9: -773.28833740690561 -6.75428e-07 1.59084e-06 DIIS @DF-RKS iter 10: -773.28833751646675 -1.09561e-07 6.47047e-07 DIIS @DF-RKS iter 11: -773.28833753738650 -2.09197e-08 1.70271e-07 DIIS @DF-RKS iter 12: -773.28833753876074 -1.37425e-09 4.66277e-08 DIIS @DF-RKS iter 13: -773.28833753886056 -9.98170e-11 1.48582e-08 DIIS @DF-RKS iter 14: -773.28833753886943 -8.86757e-12 5.28651e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000580428 ; deviation = 5.804e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.361821 2A -14.360816 3A -14.356588 4A -14.356295 5A -14.305913 6A -14.301010 7A -14.297941 8A -10.246056 9A -10.241871 10A -10.221208 11A -10.220388 12A -10.219142 13A -10.217916 14A -10.211483 15A -10.180014 16A -10.175052 17A -10.152842 18A -0.995472 19A -0.941334 20A -0.938810 21A -0.929207 22A -0.889541 23A -0.874056 24A -0.842236 25A -0.774372 26A -0.717382 27A -0.711581 28A -0.708866 29A -0.656303 30A -0.650814 31A -0.586154 32A -0.574102 33A -0.563725 34A -0.539996 35A -0.526605 36A -0.508694 37A -0.498159 38A -0.492088 39A -0.489347 40A -0.482714 41A -0.466571 42A -0.453829 43A -0.443012 44A -0.435064 45A -0.425435 46A -0.419508 47A -0.404385 48A -0.384971 49A -0.377301 50A -0.376442 51A -0.367793 52A -0.355994 53A -0.351851 54A -0.339214 55A -0.308992 56A -0.287333 57A -0.276569 58A -0.259366 59A -0.195757 60A -0.193897 61A -0.150304 62A -0.119493 Virtual: 63A -0.006545 64A 0.026166 65A 0.035328 66A 0.042323 67A 0.047286 68A 0.049074 69A 0.082172 70A 0.083927 71A 0.090533 72A 0.098367 73A 0.104085 74A 0.106625 75A 0.114413 76A 0.120479 77A 0.127536 78A 0.145642 79A 0.148442 80A 0.152366 81A 0.167318 82A 0.180408 83A 0.201624 84A 0.205557 85A 0.209832 86A 0.222391 87A 0.241460 88A 0.268080 89A 0.275646 90A 0.281055 91A 0.290227 92A 0.317327 93A 0.346309 94A 0.361675 95A 0.367756 96A 0.380770 97A 0.404509 98A 0.417287 99A 0.426025 100A 0.439118 101A 0.440081 102A 0.449481 103A 0.451387 104A 0.458382 105A 0.467385 106A 0.476292 107A 0.478003 108A 0.491455 109A 0.503683 110A 0.505998 111A 0.519241 112A 0.524384 113A 0.536290 114A 0.541868 115A 0.545998 116A 0.555801 117A 0.556341 118A 0.562950 119A 0.568382 120A 0.580974 121A 0.583701 122A 0.591225 123A 0.599564 124A 0.609811 125A 0.611667 126A 0.626332 127A 0.631039 128A 0.637469 129A 0.643735 130A 0.648769 131A 0.652514 132A 0.659245 133A 0.665585 134A 0.666286 135A 0.687797 136A 0.703625 137A 0.705361 138A 0.722933 139A 0.729714 140A 0.741712 141A 0.746369 142A 0.761597 143A 0.768233 144A 0.779514 145A 0.790694 146A 0.803081 147A 0.825369 148A 0.830306 149A 0.851029 150A 0.861433 151A 0.877774 152A 0.884165 153A 0.889132 154A 0.902461 155A 0.910682 156A 0.921339 157A 0.930698 158A 0.944050 159A 0.965789 160A 0.969731 161A 0.980765 162A 0.989095 163A 0.995316 164A 1.004472 165A 1.006234 166A 1.016922 167A 1.029335 168A 1.030358 169A 1.040000 170A 1.044173 171A 1.046497 172A 1.059952 173A 1.071727 174A 1.074461 175A 1.090793 176A 1.099059 177A 1.111384 178A 1.129710 179A 1.137317 180A 1.156211 181A 1.165536 182A 1.187166 183A 1.253786 184A 1.263449 185A 1.296945 186A 1.305157 187A 1.319035 188A 1.329975 189A 1.336672 190A 1.361537 191A 1.382215 192A 1.384013 193A 1.409319 194A 1.417004 195A 1.417365 196A 1.434238 197A 1.445898 198A 1.464896 199A 1.473740 200A 1.483816 201A 1.489288 202A 1.498310 203A 1.519286 204A 1.537449 205A 1.553097 206A 1.554860 207A 1.560712 208A 1.563709 209A 1.573909 210A 1.575078 211A 1.595693 212A 1.603087 213A 1.611791 214A 1.614377 215A 1.616478 216A 1.625194 217A 1.627716 218A 1.639475 219A 1.651803 220A 1.663580 221A 1.682999 222A 1.687813 223A 1.692071 224A 1.702295 225A 1.714133 226A 1.719669 227A 1.732651 228A 1.747040 229A 1.759768 230A 1.763738 231A 1.783498 232A 1.799809 233A 1.813682 234A 1.820439 235A 1.826147 236A 1.828906 237A 1.845864 238A 1.859747 239A 1.871536 240A 1.898088 241A 1.913559 242A 1.917480 243A 1.931900 244A 1.941381 245A 1.951661 246A 1.958676 247A 1.966619 248A 1.981010 249A 1.989209 250A 2.001304 251A 2.009111 252A 2.028591 253A 2.036441 254A 2.061785 255A 2.068455 256A 2.086396 257A 2.091271 258A 2.099954 259A 2.118144 260A 2.123563 261A 2.132189 262A 2.138212 263A 2.155467 264A 2.190607 265A 2.198001 266A 2.229196 267A 2.241618 268A 2.274639 269A 2.281094 270A 2.328213 271A 2.335119 272A 2.353650 273A 2.363160 274A 2.385905 275A 2.397215 276A 2.410919 277A 2.424292 278A 2.430599 279A 2.443508 280A 2.463560 281A 2.518846 282A 2.533484 283A 2.546536 284A 2.554101 285A 2.567114 286A 2.587244 287A 2.593454 288A 2.599884 289A 2.610339 290A 2.626830 291A 2.637942 292A 2.663928 293A 2.687944 294A 2.699827 295A 2.710433 296A 2.718942 297A 2.739115 298A 2.749598 299A 2.830207 300A 2.846988 301A 2.872598 302A 2.883472 303A 2.890871 304A 2.909231 305A 2.917319 306A 2.945504 307A 2.961739 308A 2.982227 309A 3.011508 310A 3.203095 311A 3.356626 312A 3.367604 313A 3.399906 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28833753886943 => Energetics <= Nuclear Repulsion Energy = 1191.4608154437596568 One-Electron Energy = -3415.0053509160879912 Two-Electron Energy = 1537.9742369807904652 DFT Exchange-Correlation Energy = -87.6905751173315480 Empirical Dispersion Energy = -0.0274639300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2883375388693139 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.8761207 -0.5468952 2.3292255 Dipole Y : 0.1483613 0.1552227 0.3035840 Dipole Z : -0.1002622 -1.1785234 -1.2787856 Magnitude : 2.6744620 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:43:47 2023 Module time: user time = 176.54 seconds = 2.94 minutes system time = 4.45 seconds = 0.07 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 7367.28 seconds = 122.79 minutes system time = 158.62 seconds = 2.64 minutes total time = 733 seconds = 12.22 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:43:47 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516489163672 0.822832831121 0.791797200768 12.000000000000 C -6.916714381532 0.960326549968 1.622249552292 12.000000000000 C -7.649290372217 -3.284072637955 0.216271558809 12.000000000000 N -8.701127317052 -1.078205824961 1.351297652255 14.003074004430 C -5.267577603931 -3.391406254695 -0.647507362841 12.000000000000 H -7.530034299268 2.537041111033 2.787469547559 1.007825032230 H -1.311140360973 2.680684120927 -0.092472688626 1.007825032230 N -2.584669070631 2.559925029627 1.324079432790 14.003074004430 N -3.658948337691 -1.252720489934 -0.708533535983 14.003074004430 H -3.259564056869 4.285783275613 1.791077410610 1.007825032230 H -1.788587331613 -1.687957354134 -0.332619849707 1.007825032230 H -4.444415394837 -5.153119073676 -1.346024672537 1.007825032230 H -10.306090430470 -0.524917659305 0.391331287514 1.007825032230 H -8.879761668662 -4.954541432231 0.134177160220 1.007825032230 N 2.026575238008 -2.356534427955 -1.441342631267 14.003074004430 C 3.516448548058 -4.203668360713 -0.197943856142 12.000000000000 H 1.294944276803 1.407868105827 -4.430447011290 1.007825032230 C 3.050264496369 4.382985323890 -2.689411451411 12.000000000000 C 3.036994494226 0.148487018957 -1.191322172532 12.000000000000 H 2.443412983998 5.744009174617 -4.125272468748 1.007825032230 C 5.277742606455 -3.597781924098 1.531685125002 12.000000000000 H 6.320109192341 -5.065148814568 2.556829542324 1.007825032230 N 5.785327408137 -1.078527271575 2.256935894346 14.003074004430 C 4.759611472079 0.743436013778 0.536826971166 12.000000000000 H 7.672551069890 -0.775925863101 2.611735711748 1.007825032230 N 1.732569685627 2.048549217639 -2.634396405344 14.003074004430 N 5.497148812832 3.309313151861 1.022415119586 14.003074004430 H 1.754453024805 -2.816190612566 -3.331315253114 1.007825032230 H 5.728310063574 6.828742204740 -0.942814915815 1.007825032230 C 4.816951417874 4.971816252021 -0.957700271874 12.000000000000 H 7.375667227673 3.448690870733 1.489968584221 1.007825032230 H 3.057466485365 -6.180119964987 -0.623006228853 1.007825032230 Nuclear repulsion = 1191.460815443759657 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661867 Total Blocks = 4765 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005706674856 0.001496228730 0.007224402701 2 0.000359178491 0.001228242372 -0.001290417326 3 0.003041760222 0.001839226298 -0.000693286904 4 0.006293791266 0.003463687017 0.004584853524 5 0.001046379657 0.000970271563 -0.000547087797 6 0.001268984139 -0.002584919147 -0.001405741150 7 -0.005966841348 -0.001542360647 0.010413964575 8 0.009116688134 0.008197198169 -0.008579949499 9 -0.010335037926 -0.003082435590 -0.004424036616 10 0.000561814326 -0.004248416472 -0.002115095670 11 0.008097578692 -0.000633154681 0.002161105102 12 0.000898064261 -0.001199322176 -0.000086544668 13 -0.005617584722 0.000546284200 -0.002721717917 14 -0.002187309911 -0.003856247366 -0.001085475756 15 0.006665280926 -0.004814768251 0.013298697239 16 -0.008304711512 0.008441830464 -0.006758333873 17 -0.002412934902 -0.003129843748 -0.009465023680 18 -0.007498226423 -0.009385277852 -0.001220879939 19 0.009510732775 0.002371599929 0.011870345489 20 -0.000937306700 0.002459456332 -0.003142568907 21 0.002236596129 0.009083499758 0.003177995511 22 0.002803621060 -0.002951921626 0.001652145759 23 -0.002415727197 -0.008923062325 0.001449172609 24 -0.016088684970 -0.005531129130 -0.014813342749 25 0.004981425687 0.000854723711 0.002301186871 26 0.005375602038 0.011388045853 0.005995416769 27 -0.001750939708 0.008204324592 -0.002861586298 28 -0.001954709240 -0.002883152670 -0.010513856371 29 0.002124322390 0.002842273312 -0.000226414223 30 0.003229560248 -0.004548759393 0.007463883955 31 0.004201314395 0.000890976389 0.001946156673 32 -0.000639385735 -0.005006541161 -0.001550835482 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:43:56 2023 Module time: user time = 78.45 seconds = 1.31 minutes system time = 2.04 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 7446.05 seconds = 124.10 minutes system time = 160.67 seconds = 2.68 minutes total time = 742 seconds = 12.37 minutes Psi4 stopped on: Monday, 04 September 2023 02:43PM Psi4 wall time for execution: 0:00:25.74 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.51648916367177, 0.822832831121179, 0.7917972007679556, -6.916714381532465, 0.9603265499682854, 1.622249552291672, -7.649290372217036, -3.2840726379554326, 0.21627155880898827, -8.701127317051819, -1.0782058249613489, 1.3512976522545275, -5.267577603931084, -3.39140625469547, -0.6475073628405627, -7.530034299268073, 2.5370411110328126, 2.78746954755938, -1.3111403609728929, 2.680684120926815, -0.09247268862632735, -2.5846690706309756, 2.559925029626841, 1.3240794327896224, -3.658948337691253, -1.2527204899336577, -0.7085335359826674, -3.259564056869389, 4.285783275612692, 1.7910774106096305, -1.7885873316128882, -1.687957354134148, -0.3326198497065598, -4.444415394836861, -5.153119073676165, -1.3460246725370097, -10.306090430469858, -0.5249176593053473, 0.39133128751410134, -8.879761668661892, -4.954541432231089, 0.13417716022011877, 2.0265752380076076, -2.3565344279547915, -1.4413426312671156, 3.516448548057527, -4.203668360713362, -0.197943856141845, 1.2949442768030146, 1.40786810582667, -4.430447011290174, 3.050264496369485, 4.382985323890353, -2.689411451411037, 3.0369944942259393, 0.14848701895705493, -1.191322172532383, 2.4434129839981615, 5.744009174617253, -4.1252724687477205, 5.277742606454656, -3.5977819240979443, 1.5316851250024213, 6.320109192340695, -5.065148814568469, 2.5568295423241367, 5.785327408137444, -1.078527271574729, 2.2569358943460838, 4.759611472079369, 0.7434360137782748, 0.5368269711664524, 7.672551069890375, -0.7759258631008903, 2.611735711748476, 1.7325696856270363, 2.0485492176389237, -2.634396405343678, 5.497148812832307, 3.3093131518608505, 1.0224151195857687, 1.7544530248046049, -2.816190612565737, -3.33131525311387, 5.728310063574274, 6.8287422047403545, -0.94281491581543, 4.816951417873733, 4.971816252020953, -0.9577002718740408, 7.37566722767252, 3.4486908707327237, 1.489968584221262, 3.057466485365008, -6.180119964986694, -0.6230062288533921], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:43:56 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516489163672 0.822832831121 0.791797200768 12.000000000000 C -6.916714381532 0.960326549968 1.622249552292 12.000000000000 C -7.649290372217 -3.284072637955 0.216271558809 12.000000000000 N -8.701127317052 -1.078205824961 1.351297652255 14.003074004430 C -5.267577603931 -3.391406254695 -0.647507362841 12.000000000000 H -7.530034299268 2.537041111033 2.787469547559 1.007825032230 H -1.311140360973 2.680684120927 -0.092472688626 1.007825032230 N -2.584669070631 2.559925029627 1.324079432790 14.003074004430 N -3.658948337691 -1.252720489934 -0.708533535983 14.003074004430 H -3.259564056869 4.285783275613 1.791077410610 1.007825032230 H -1.788587331613 -1.687957354134 -0.332619849707 1.007825032230 H -4.444415394837 -5.153119073676 -1.346024672537 1.007825032230 H -10.306090430470 -0.524917659305 0.391331287514 1.007825032230 H -8.879761668662 -4.954541432231 0.134177160220 1.007825032230 Gh(N) 2.026575238008 -2.356534427955 -1.441342631267 14.003074004430 Gh(C) 3.516448548058 -4.203668360713 -0.197943856142 12.000000000000 Gh(H) 1.294944276803 1.407868105827 -4.430447011290 1.007825032230 Gh(C) 3.050264496369 4.382985323890 -2.689411451411 12.000000000000 Gh(C) 3.036994494226 0.148487018957 -1.191322172532 12.000000000000 Gh(H) 2.443412983998 5.744009174617 -4.125272468748 1.007825032230 Gh(C) 5.277742606455 -3.597781924098 1.531685125002 12.000000000000 Gh(H) 6.320109192341 -5.065148814568 2.556829542324 1.007825032230 Gh(N) 5.785327408137 -1.078527271575 2.256935894346 14.003074004430 Gh(C) 4.759611472079 0.743436013778 0.536826971166 12.000000000000 Gh(H) 7.672551069890 -0.775925863101 2.611735711748 1.007825032230 Gh(N) 1.732569685627 2.048549217639 -2.634396405344 14.003074004430 Gh(N) 5.497148812832 3.309313151861 1.022415119586 14.003074004430 Gh(H) 1.754453024805 -2.816190612566 -3.331315253114 1.007825032230 Gh(H) 5.728310063574 6.828742204740 -0.942814915815 1.007825032230 Gh(C) 4.816951417874 4.971816252021 -0.957700271874 12.000000000000 Gh(H) 7.375667227673 3.448690870733 1.489968584221 1.007825032230 Gh(H) 3.057466485365 -6.180119964987 -0.623006228853 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02673 B = 0.00912 C = 0.00768 [cm^-1] Rotational constants: A = 801.21679 B = 273.40395 C = 230.21969 [MHz] Nuclear repulsion = 295.134799263633795 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661867 Total Blocks = 4765 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.472 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2531 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7042 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.116 [GiB]. Minimum eigenvalue in the overlap matrix is 8.9928290311E-04. Reciprocal condition number of the overlap matrix is 1.5779161220E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.49699735969011 -3.20497e+02 0.00000e+00 @DF-RKS iter 1: -320.40765310240721 8.93443e-02 2.99644e-03 DIIS/ADIIS @DF-RKS iter 2: -319.30309733359104 1.10456e+00 4.69356e-03 DIIS/ADIIS @DF-RKS iter 3: -320.78263173161355 -1.47953e+00 1.20886e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85342413170150 -7.07924e-02 4.49026e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86004320160333 -6.61907e-03 2.57619e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86315847061280 -3.11527e-03 9.30595e-05 DIIS @DF-RKS iter 7: -320.86357740620844 -4.18936e-04 1.73906e-05 DIIS @DF-RKS iter 8: -320.86358704095335 -9.63474e-06 1.01041e-05 DIIS @DF-RKS iter 9: -320.86359161766427 -4.57671e-06 1.51907e-06 DIIS @DF-RKS iter 10: -320.86359169832627 -8.06620e-08 7.71125e-07 DIIS @DF-RKS iter 11: -320.86359172603773 -2.77115e-08 1.39198e-07 DIIS @DF-RKS iter 12: -320.86359172703243 -9.94703e-10 3.11428e-08 DIIS @DF-RKS iter 13: -320.86359172709206 -5.96287e-11 8.28978e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000553462 ; deviation = 5.535e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339856 2A -14.335412 3A -14.322456 4A -10.238613 5A -10.200750 6A -10.195767 7A -10.179905 8A -0.958594 9A -0.900212 10A -0.871931 11A -0.735717 12A -0.681745 13A -0.611532 14A -0.535333 15A -0.518284 16A -0.507234 17A -0.467489 18A -0.452066 19A -0.428357 20A -0.401512 21A -0.383020 22A -0.362090 23A -0.313550 24A -0.284060 25A -0.221780 26A -0.144403 Virtual: 27A 0.012948 28A 0.026173 29A 0.047855 30A 0.072947 31A 0.084903 32A 0.092586 33A 0.103000 34A 0.105502 35A 0.121736 36A 0.131198 37A 0.137268 38A 0.145556 39A 0.154419 40A 0.168026 41A 0.199001 42A 0.210634 43A 0.217114 44A 0.228050 45A 0.243162 46A 0.255446 47A 0.271087 48A 0.283341 49A 0.290644 50A 0.320471 51A 0.330263 52A 0.336729 53A 0.341802 54A 0.345780 55A 0.397857 56A 0.402515 57A 0.405503 58A 0.414982 59A 0.424272 60A 0.440547 61A 0.445392 62A 0.458863 63A 0.463037 64A 0.471355 65A 0.481566 66A 0.496137 67A 0.500270 68A 0.506863 69A 0.524443 70A 0.526775 71A 0.536623 72A 0.547153 73A 0.547548 74A 0.561241 75A 0.574940 76A 0.594240 77A 0.598519 78A 0.608977 79A 0.618778 80A 0.625219 81A 0.631290 82A 0.643860 83A 0.650856 84A 0.674433 85A 0.688060 86A 0.696324 87A 0.704344 88A 0.713614 89A 0.715015 90A 0.732285 91A 0.734612 92A 0.752300 93A 0.758742 94A 0.768984 95A 0.778125 96A 0.791323 97A 0.803953 98A 0.816557 99A 0.826857 100A 0.839601 101A 0.843109 102A 0.861271 103A 0.874960 104A 0.896689 105A 0.907788 106A 0.919756 107A 0.926822 108A 0.937271 109A 0.969073 110A 0.976978 111A 0.978767 112A 0.990065 113A 1.016058 114A 1.020244 115A 1.023610 116A 1.039726 117A 1.044520 118A 1.049822 119A 1.072986 120A 1.075458 121A 1.086410 122A 1.132023 123A 1.148354 124A 1.162920 125A 1.199261 126A 1.259599 127A 1.298818 128A 1.331403 129A 1.359892 130A 1.387927 131A 1.395293 132A 1.413683 133A 1.430842 134A 1.435825 135A 1.453980 136A 1.465722 137A 1.496669 138A 1.531396 139A 1.550949 140A 1.574193 141A 1.581388 142A 1.590458 143A 1.613866 144A 1.632540 145A 1.638211 146A 1.645773 147A 1.653083 148A 1.667235 149A 1.675772 150A 1.699043 151A 1.709827 152A 1.711452 153A 1.728521 154A 1.732981 155A 1.743380 156A 1.749262 157A 1.753518 158A 1.767215 159A 1.773143 160A 1.781582 161A 1.801744 162A 1.815037 163A 1.822365 164A 1.830625 165A 1.848432 166A 1.867531 167A 1.883437 168A 1.899452 169A 1.920197 170A 1.932265 171A 1.940907 172A 1.950460 173A 1.957883 174A 1.964436 175A 1.967391 176A 1.985410 177A 1.986919 178A 2.002350 179A 2.016459 180A 2.018662 181A 2.028941 182A 2.040729 183A 2.045708 184A 2.055244 185A 2.060797 186A 2.072626 187A 2.080620 188A 2.087496 189A 2.088195 190A 2.093503 191A 2.116254 192A 2.118448 193A 2.138529 194A 2.161017 195A 2.185139 196A 2.193896 197A 2.202377 198A 2.207723 199A 2.227147 200A 2.239323 201A 2.244960 202A 2.256634 203A 2.268212 204A 2.298170 205A 2.302999 206A 2.325320 207A 2.337898 208A 2.349681 209A 2.358623 210A 2.372858 211A 2.382802 212A 2.394768 213A 2.403164 214A 2.421827 215A 2.433226 216A 2.436946 217A 2.460229 218A 2.497092 219A 2.500934 220A 2.509091 221A 2.514023 222A 2.528946 223A 2.559833 224A 2.563774 225A 2.565441 226A 2.587851 227A 2.591960 228A 2.609357 229A 2.636867 230A 2.652704 231A 2.668709 232A 2.685833 233A 2.693002 234A 2.696465 235A 2.700862 236A 2.728205 237A 2.751063 238A 2.767226 239A 2.769862 240A 2.783884 241A 2.807868 242A 2.834156 243A 2.851195 244A 2.880696 245A 2.901247 246A 2.912031 247A 2.928725 248A 2.950182 249A 2.959128 250A 2.983667 251A 3.006665 252A 3.041370 253A 3.082323 254A 3.119029 255A 3.123945 256A 3.167343 257A 3.197158 258A 3.203088 259A 3.205527 260A 3.223551 261A 3.250202 262A 3.359461 263A 3.372315 264A 3.413976 265A 3.517785 266A 3.590531 267A 3.648124 268A 3.679437 269A 3.686593 270A 3.724688 271A 3.752921 272A 3.772371 273A 3.795547 274A 3.798099 275A 3.863883 276A 3.933085 277A 3.950275 278A 4.043666 279A 4.079213 280A 4.167087 281A 4.232777 282A 4.242571 283A 4.314827 284A 4.427748 285A 4.454562 286A 4.507741 287A 4.591256 288A 4.606037 289A 4.696213 290A 4.729918 291A 4.753336 292A 4.779474 293A 5.134277 294A 5.189529 295A 5.446237 296A 5.468136 297A 5.488711 298A 5.677291 299A 5.713574 300A 5.721621 301A 5.801768 302A 5.856597 303A 5.910447 304A 18.114807 305A 18.141723 306A 18.197061 307A 18.609791 308A 18.689709 309A 18.761419 310A 25.222765 311A 25.260046 312A 25.305764 313A 25.345764 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86359172709206 => Energetics <= Nuclear Repulsion Energy = 295.1347992636337949 One-Electron Energy = -1018.5739543786760350 Two-Electron Energy = 439.0741622114872484 DFT Exchange-Correlation Energy = -36.4910840535370724 Empirical Dispersion Energy = -0.0075147700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8635917270920572 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.6434769 -288.2332357 0.4102411 Dipole Y : 30.9984060 -30.5679531 0.4304529 Dipole Z : -29.3904184 28.9977087 -0.3927096 Magnitude : 0.7126067 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:44:11 2023 Module time: user time = 153.33 seconds = 2.56 minutes system time = 2.86 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 7600.62 seconds = 126.68 minutes system time = 163.57 seconds = 2.73 minutes total time = 757 seconds = 12.62 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:44:11 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516489163672 0.822832831121 0.791797200768 12.000000000000 C -6.916714381532 0.960326549968 1.622249552292 12.000000000000 C -7.649290372217 -3.284072637955 0.216271558809 12.000000000000 N -8.701127317052 -1.078205824961 1.351297652255 14.003074004430 C -5.267577603931 -3.391406254695 -0.647507362841 12.000000000000 H -7.530034299268 2.537041111033 2.787469547559 1.007825032230 H -1.311140360973 2.680684120927 -0.092472688626 1.007825032230 N -2.584669070631 2.559925029627 1.324079432790 14.003074004430 N -3.658948337691 -1.252720489934 -0.708533535983 14.003074004430 H -3.259564056869 4.285783275613 1.791077410610 1.007825032230 H -1.788587331613 -1.687957354134 -0.332619849707 1.007825032230 H -4.444415394837 -5.153119073676 -1.346024672537 1.007825032230 H -10.306090430470 -0.524917659305 0.391331287514 1.007825032230 H -8.879761668662 -4.954541432231 0.134177160220 1.007825032230 Gh(N) 2.026575238008 -2.356534427955 -1.441342631267 14.003074004430 Gh(C) 3.516448548058 -4.203668360713 -0.197943856142 12.000000000000 Gh(H) 1.294944276803 1.407868105827 -4.430447011290 1.007825032230 Gh(C) 3.050264496369 4.382985323890 -2.689411451411 12.000000000000 Gh(C) 3.036994494226 0.148487018957 -1.191322172532 12.000000000000 Gh(H) 2.443412983998 5.744009174617 -4.125272468748 1.007825032230 Gh(C) 5.277742606455 -3.597781924098 1.531685125002 12.000000000000 Gh(H) 6.320109192341 -5.065148814568 2.556829542324 1.007825032230 Gh(N) 5.785327408137 -1.078527271575 2.256935894346 14.003074004430 Gh(C) 4.759611472079 0.743436013778 0.536826971166 12.000000000000 Gh(H) 7.672551069890 -0.775925863101 2.611735711748 1.007825032230 Gh(N) 1.732569685627 2.048549217639 -2.634396405344 14.003074004430 Gh(N) 5.497148812832 3.309313151861 1.022415119586 14.003074004430 Gh(H) 1.754453024805 -2.816190612566 -3.331315253114 1.007825032230 Gh(H) 5.728310063574 6.828742204740 -0.942814915815 1.007825032230 Gh(C) 4.816951417874 4.971816252021 -0.957700271874 12.000000000000 Gh(H) 7.375667227673 3.448690870733 1.489968584221 1.007825032230 Gh(H) 3.057466485365 -6.180119964987 -0.623006228853 1.007825032230 Nuclear repulsion = 295.134799263633795 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661867 Total Blocks = 4765 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002484132987 0.003760618862 0.007187138077 2 -0.000185068367 0.003065081527 -0.000957699014 3 0.001914677711 0.000556794716 -0.000967263753 4 0.004418440125 0.002065994659 0.005323997686 5 0.002685326981 0.005933915344 -0.000194317007 6 0.001308232243 -0.002864450281 -0.000643817975 7 -0.002260380646 -0.003998536403 0.008115721626 8 0.003790444219 0.008254352325 -0.008110655406 9 -0.015276037892 -0.004697646637 -0.001870495661 10 -0.000420658141 -0.005069302405 -0.001345217096 11 0.012055789555 -0.001268600287 -0.001665379539 12 0.001398935166 -0.001800389854 0.000126918380 13 -0.005732766540 0.000413516281 -0.003674051424 14 -0.002608296461 -0.004192562015 -0.000886023239 15 0.000275290003 -0.000114881395 0.000075991009 16 0.000041987231 -0.000031869245 0.000004198207 17 0.000259688067 0.000049155398 -0.000136146560 18 0.000041982104 0.000022597297 -0.000005445094 19 0.000243211028 -0.000142019944 -0.000229568536 20 0.000009579819 0.000001259808 -0.000010291341 21 0.000007819659 -0.000001442528 0.000016257025 22 -0.000000622717 -0.000002300928 0.000000475714 23 0.000015940688 -0.000010968060 0.000002681092 24 0.000075872557 -0.000030074954 -0.000039515234 25 0.000000199793 0.000000632957 -0.000000266022 26 0.000172100036 0.000116734008 -0.000043509868 27 0.000016425857 0.000030532883 0.000024140821 28 0.000177489411 -0.000042872265 -0.000059372880 29 -0.000003421858 0.000004638898 0.000005372711 30 0.000055887169 0.000004495691 -0.000032087023 31 0.000000890710 -0.000000760467 -0.000000643862 32 0.000005361324 -0.000004312536 -0.000002553991 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:44:19 2023 Module time: user time = 76.84 seconds = 1.28 minutes system time = 1.56 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 7677.95 seconds = 127.97 minutes system time = 165.16 seconds = 2.75 minutes total time = 765 seconds = 12.75 minutes Psi4 stopped on: Monday, 04 September 2023 02:44PM Psi4 wall time for execution: 0:00:23.38 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.51648916367177, 0.822832831121179, 0.7917972007679556, -6.916714381532465, 0.9603265499682854, 1.622249552291672, -7.649290372217036, -3.2840726379554326, 0.21627155880898827, -8.701127317051819, -1.0782058249613489, 1.3512976522545275, -5.267577603931084, -3.39140625469547, -0.6475073628405627, -7.530034299268073, 2.5370411110328126, 2.78746954755938, -1.3111403609728929, 2.680684120926815, -0.09247268862632735, -2.5846690706309756, 2.559925029626841, 1.3240794327896224, -3.658948337691253, -1.2527204899336577, -0.7085335359826674, -3.259564056869389, 4.285783275612692, 1.7910774106096305, -1.7885873316128882, -1.687957354134148, -0.3326198497065598, -4.444415394836861, -5.153119073676165, -1.3460246725370097, -10.306090430469858, -0.5249176593053473, 0.39133128751410134, -8.879761668661892, -4.954541432231089, 0.13417716022011877, 2.0265752380076076, -2.3565344279547915, -1.4413426312671156, 3.516448548057527, -4.203668360713362, -0.197943856141845, 1.2949442768030146, 1.40786810582667, -4.430447011290174, 3.050264496369485, 4.382985323890353, -2.689411451411037, 3.0369944942259393, 0.14848701895705493, -1.191322172532383, 2.4434129839981615, 5.744009174617253, -4.1252724687477205, 5.277742606454656, -3.5977819240979443, 1.5316851250024213, 6.320109192340695, -5.065148814568469, 2.5568295423241367, 5.785327408137444, -1.078527271574729, 2.2569358943460838, 4.759611472079369, 0.7434360137782748, 0.5368269711664524, 7.672551069890375, -0.7759258631008903, 2.611735711748476, 1.7325696856270363, 2.0485492176389237, -2.634396405343678, 5.497148812832307, 3.3093131518608505, 1.0224151195857687, 1.7544530248046049, -2.816190612565737, -3.33131525311387, 5.728310063574274, 6.8287422047403545, -0.94281491581543, 4.816951417873733, 4.971816252020953, -0.9577002718740408, 7.37566722767252, 3.4486908707327237, 1.489968584221262, 3.057466485365008, -6.180119964986694, -0.6230062288533921], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:44:19 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.516489163672 0.822832831121 0.791797200768 12.000000000000 Gh(C) -6.916714381532 0.960326549968 1.622249552292 12.000000000000 Gh(C) -7.649290372217 -3.284072637955 0.216271558809 12.000000000000 Gh(N) -8.701127317052 -1.078205824961 1.351297652255 14.003074004430 Gh(C) -5.267577603931 -3.391406254695 -0.647507362841 12.000000000000 Gh(H) -7.530034299268 2.537041111033 2.787469547559 1.007825032230 Gh(H) -1.311140360973 2.680684120927 -0.092472688626 1.007825032230 Gh(N) -2.584669070631 2.559925029627 1.324079432790 14.003074004430 Gh(N) -3.658948337691 -1.252720489934 -0.708533535983 14.003074004430 Gh(H) -3.259564056869 4.285783275613 1.791077410610 1.007825032230 Gh(H) -1.788587331613 -1.687957354134 -0.332619849707 1.007825032230 Gh(H) -4.444415394837 -5.153119073676 -1.346024672537 1.007825032230 Gh(H) -10.306090430470 -0.524917659305 0.391331287514 1.007825032230 Gh(H) -8.879761668662 -4.954541432231 0.134177160220 1.007825032230 N 2.026575238008 -2.356534427955 -1.441342631267 14.003074004430 C 3.516448548058 -4.203668360713 -0.197943856142 12.000000000000 H 1.294944276803 1.407868105827 -4.430447011290 1.007825032230 C 3.050264496369 4.382985323890 -2.689411451411 12.000000000000 C 3.036994494226 0.148487018957 -1.191322172532 12.000000000000 H 2.443412983998 5.744009174617 -4.125272468748 1.007825032230 C 5.277742606455 -3.597781924098 1.531685125002 12.000000000000 H 6.320109192341 -5.065148814568 2.556829542324 1.007825032230 N 5.785327408137 -1.078527271575 2.256935894346 14.003074004430 C 4.759611472079 0.743436013778 0.536826971166 12.000000000000 H 7.672551069890 -0.775925863101 2.611735711748 1.007825032230 N 1.732569685627 2.048549217639 -2.634396405344 14.003074004430 N 5.497148812832 3.309313151861 1.022415119586 14.003074004430 H 1.754453024805 -2.816190612566 -3.331315253114 1.007825032230 H 5.728310063574 6.828742204740 -0.942814915815 1.007825032230 C 4.816951417874 4.971816252021 -0.957700271874 12.000000000000 H 7.375667227673 3.448690870733 1.489968584221 1.007825032230 H 3.057466485365 -6.180119964987 -0.623006228853 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02673 B = 0.00912 C = 0.00768 [cm^-1] Rotational constants: A = 801.21679 B = 273.40395 C = 230.21969 [MHz] Nuclear repulsion = 519.531692553532821 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661867 Total Blocks = 4765 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.472 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2531 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7042 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.116 [GiB]. Minimum eigenvalue in the overlap matrix is 8.9928290311E-04. Reciprocal condition number of the overlap matrix is 1.5779161220E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.21604072724688 -4.52216e+02 0.00000e+00 @DF-RKS iter 1: -451.87743224456369 3.38608e-01 3.18240e-03 DIIS/ADIIS @DF-RKS iter 2: -451.64619390924963 2.31238e-01 3.93648e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40428523607756 -7.58091e-01 3.70047e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40914503536010 -4.85980e-03 1.80697e-04 DIIS/ADIIS @DF-RKS iter 5: -452.41059679204426 -1.45176e-03 4.96951e-05 DIIS @DF-RKS iter 6: -452.41065454267869 -5.77506e-05 3.41195e-05 DIIS @DF-RKS iter 7: -452.41071627357240 -6.17309e-05 3.97855e-06 DIIS @DF-RKS iter 8: -452.41071691348810 -6.39916e-07 1.93149e-06 DIIS @DF-RKS iter 9: -452.41071708506985 -1.71582e-07 4.13715e-07 DIIS @DF-RKS iter 10: -452.41071709150430 -6.43445e-09 2.24993e-07 DIIS @DF-RKS iter 11: -452.41071709402064 -2.51634e-09 5.58410e-08 DIIS @DF-RKS iter 12: -452.41071709419890 -1.78261e-10 1.21495e-08 DIIS @DF-RKS iter 13: -452.41071709420567 -6.76437e-12 4.63076e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000076846 ; deviation = 7.685e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.344221 2A -14.343072 3A -14.342826 4A -14.342275 5A -10.229659 6A -10.227071 7A -10.207469 8A -10.206097 9A -10.205893 10A -10.205159 11A -0.979577 12A -0.925015 13A -0.923341 14A -0.873717 15A -0.759973 16A -0.703456 17A -0.693745 18A -0.635896 19A -0.559528 20A -0.549746 21A -0.525395 22A -0.511512 23A -0.481570 24A -0.476777 25A -0.451644 26A -0.439247 27A -0.421890 28A -0.406950 29A -0.365785 30A -0.362339 31A -0.354234 32A -0.341881 33A -0.292084 34A -0.262382 35A -0.177942 36A -0.133723 Virtual: 37A 0.007975 38A 0.034844 39A 0.045015 40A 0.056858 41A 0.058792 42A 0.080654 43A 0.093751 44A 0.100617 45A 0.116580 46A 0.118019 47A 0.122550 48A 0.128535 49A 0.141457 50A 0.157907 51A 0.180612 52A 0.186855 53A 0.202311 54A 0.219522 55A 0.222494 56A 0.233214 57A 0.240379 58A 0.267522 59A 0.284034 60A 0.296617 61A 0.303089 62A 0.305469 63A 0.329967 64A 0.340335 65A 0.377724 66A 0.383036 67A 0.396818 68A 0.403692 69A 0.408306 70A 0.420409 71A 0.433111 72A 0.438200 73A 0.458084 74A 0.462598 75A 0.472833 76A 0.476067 77A 0.490908 78A 0.494460 79A 0.506499 80A 0.511463 81A 0.519907 82A 0.534258 83A 0.540183 84A 0.550970 85A 0.554804 86A 0.557073 87A 0.574300 88A 0.577006 89A 0.585324 90A 0.587179 91A 0.615986 92A 0.623061 93A 0.627841 94A 0.635662 95A 0.650645 96A 0.652906 97A 0.665179 98A 0.672005 99A 0.678892 100A 0.686339 101A 0.698427 102A 0.714096 103A 0.722276 104A 0.728412 105A 0.751893 106A 0.757483 107A 0.760732 108A 0.764454 109A 0.770611 110A 0.798835 111A 0.804483 112A 0.813770 113A 0.837590 114A 0.848992 115A 0.861612 116A 0.867910 117A 0.892241 118A 0.900997 119A 0.918312 120A 0.932760 121A 0.940013 122A 0.966326 123A 0.973247 124A 0.988167 125A 0.997636 126A 1.006418 127A 1.012911 128A 1.019613 129A 1.032419 130A 1.038544 131A 1.048351 132A 1.052564 133A 1.062415 134A 1.069382 135A 1.078500 136A 1.090734 137A 1.135814 138A 1.144615 139A 1.148412 140A 1.171649 141A 1.265946 142A 1.275733 143A 1.315350 144A 1.327312 145A 1.331908 146A 1.387383 147A 1.411079 148A 1.413379 149A 1.422681 150A 1.424596 151A 1.434995 152A 1.449706 153A 1.494830 154A 1.498388 155A 1.536074 156A 1.562686 157A 1.569404 158A 1.573623 159A 1.579705 160A 1.604848 161A 1.613631 162A 1.618821 163A 1.624806 164A 1.628580 165A 1.634083 166A 1.652205 167A 1.659761 168A 1.675836 169A 1.684071 170A 1.693698 171A 1.703480 172A 1.710830 173A 1.729284 174A 1.737352 175A 1.740872 176A 1.755815 177A 1.764875 178A 1.770352 179A 1.776004 180A 1.796419 181A 1.810952 182A 1.822355 183A 1.836022 184A 1.839503 185A 1.851356 186A 1.858887 187A 1.889659 188A 1.909213 189A 1.927008 190A 1.940850 191A 1.945022 192A 1.950397 193A 1.957583 194A 1.961762 195A 1.970802 196A 1.976857 197A 1.988014 198A 1.998387 199A 2.007084 200A 2.033611 201A 2.039071 202A 2.044504 203A 2.063316 204A 2.084331 205A 2.093809 206A 2.100248 207A 2.106807 208A 2.112771 209A 2.132350 210A 2.140131 211A 2.146784 212A 2.164312 213A 2.171611 214A 2.191942 215A 2.204388 216A 2.225208 217A 2.231389 218A 2.241433 219A 2.250463 220A 2.264133 221A 2.282164 222A 2.308393 223A 2.321122 224A 2.344794 225A 2.348520 226A 2.358117 227A 2.372167 228A 2.384212 229A 2.390083 230A 2.398141 231A 2.404135 232A 2.420745 233A 2.432722 234A 2.445876 235A 2.453672 236A 2.465212 237A 2.509438 238A 2.518373 239A 2.535362 240A 2.537358 241A 2.548887 242A 2.569872 243A 2.578713 244A 2.598254 245A 2.609486 246A 2.623234 247A 2.632037 248A 2.639551 249A 2.667549 250A 2.675980 251A 2.698205 252A 2.718250 253A 2.725442 254A 2.747223 255A 2.752748 256A 2.786707 257A 2.792404 258A 2.836456 259A 2.864376 260A 2.877091 261A 2.893465 262A 2.901734 263A 2.919637 264A 2.932419 265A 2.947038 266A 2.963919 267A 2.995995 268A 3.017030 269A 3.066563 270A 3.099627 271A 3.188264 272A 3.228081 273A 3.241342 274A 3.311582 275A 3.369766 276A 3.375389 277A 3.383085 278A 3.603991 279A 3.632595 280A 3.634102 281A 3.681378 282A 3.706144 283A 3.717439 284A 3.730124 285A 3.803880 286A 3.874172 287A 3.896690 288A 4.049104 289A 4.096362 290A 4.168873 291A 4.302308 292A 4.342310 293A 4.415459 294A 4.463812 295A 4.630489 296A 4.741980 297A 4.782564 298A 4.830734 299A 5.171048 300A 5.450887 301A 5.510334 302A 5.709861 303A 5.729128 304A 5.828904 305A 5.957896 306A 6.076042 307A 18.104589 308A 18.146636 309A 18.601023 310A 18.703081 311A 25.238836 312A 25.317803 313A 25.354627 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41071709420567 => Energetics <= Nuclear Repulsion Energy = 519.5316925535328210 One-Electron Energy = -1642.5570014514853483 Two-Electron Energy = 721.8027311279423657 DFT Exchange-Correlation Energy = -51.1762677441956200 Empirical Dispersion Energy = -0.0118715800000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4107170942057792 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.5563955 287.6863405 1.1299451 Dipole Y : -30.9100196 30.7231757 -0.1868439 Dipole Z : 29.3263126 -30.1762321 -0.8499196 Magnitude : 1.4262012 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:44:35 2023 Module time: user time = 154.40 seconds = 2.57 minutes system time = 3.25 seconds = 0.05 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 7833.90 seconds = 130.56 minutes system time = 168.48 seconds = 2.81 minutes total time = 781 seconds = 13.02 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:44:35 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.516489163672 0.822832831121 0.791797200768 12.000000000000 Gh(C) -6.916714381532 0.960326549968 1.622249552292 12.000000000000 Gh(C) -7.649290372217 -3.284072637955 0.216271558809 12.000000000000 Gh(N) -8.701127317052 -1.078205824961 1.351297652255 14.003074004430 Gh(C) -5.267577603931 -3.391406254695 -0.647507362841 12.000000000000 Gh(H) -7.530034299268 2.537041111033 2.787469547559 1.007825032230 Gh(H) -1.311140360973 2.680684120927 -0.092472688626 1.007825032230 Gh(N) -2.584669070631 2.559925029627 1.324079432790 14.003074004430 Gh(N) -3.658948337691 -1.252720489934 -0.708533535983 14.003074004430 Gh(H) -3.259564056869 4.285783275613 1.791077410610 1.007825032230 Gh(H) -1.788587331613 -1.687957354134 -0.332619849707 1.007825032230 Gh(H) -4.444415394837 -5.153119073676 -1.346024672537 1.007825032230 Gh(H) -10.306090430470 -0.524917659305 0.391331287514 1.007825032230 Gh(H) -8.879761668662 -4.954541432231 0.134177160220 1.007825032230 N 2.026575238008 -2.356534427955 -1.441342631267 14.003074004430 C 3.516448548058 -4.203668360713 -0.197943856142 12.000000000000 H 1.294944276803 1.407868105827 -4.430447011290 1.007825032230 C 3.050264496369 4.382985323890 -2.689411451411 12.000000000000 C 3.036994494226 0.148487018957 -1.191322172532 12.000000000000 H 2.443412983998 5.744009174617 -4.125272468748 1.007825032230 C 5.277742606455 -3.597781924098 1.531685125002 12.000000000000 H 6.320109192341 -5.065148814568 2.556829542324 1.007825032230 N 5.785327408137 -1.078527271575 2.256935894346 14.003074004430 C 4.759611472079 0.743436013778 0.536826971166 12.000000000000 H 7.672551069890 -0.775925863101 2.611735711748 1.007825032230 N 1.732569685627 2.048549217639 -2.634396405344 14.003074004430 N 5.497148812832 3.309313151861 1.022415119586 14.003074004430 H 1.754453024805 -2.816190612566 -3.331315253114 1.007825032230 H 5.728310063574 6.828742204740 -0.942814915815 1.007825032230 C 4.816951417874 4.971816252021 -0.957700271874 12.000000000000 H 7.375667227673 3.448690870733 1.489968584221 1.007825032230 H 3.057466485365 -6.180119964987 -0.623006228853 1.007825032230 Nuclear repulsion = 519.531692553532821 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661867 Total Blocks = 4765 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000091034176 0.000035758395 -0.000076139490 2 -0.000022952850 0.000000881974 0.000026757323 3 -0.000018298636 -0.000003848788 0.000008276209 4 0.000004798689 -0.000001309475 -0.000001218382 5 -0.000042255067 0.000009728476 -0.000008015675 6 0.000002170379 0.000001546444 -0.000000509225 7 -0.000168142459 0.000244162211 0.000529626509 8 -0.000132255189 -0.000081989817 0.000162537473 9 -0.000198126521 0.000018133032 -0.000089663321 10 -0.000048616038 0.000004279282 0.000024088075 11 -0.000346771444 0.000057700544 0.000916874971 12 -0.000072743425 -0.000032975662 0.000013073259 13 -0.000000313077 -0.000000198840 0.000000060700 14 -0.000000213550 0.000000148506 0.000000082431 15 0.005190339422 -0.004438074539 0.013263071954 16 -0.006231654905 0.005952910501 -0.004853623163 17 -0.003632726455 -0.003290705759 -0.009444785452 18 -0.005315730945 -0.006217338337 -0.001699494903 19 0.013994369037 0.002662443630 0.012606078959 20 -0.000954858268 0.002200365986 -0.003125725409 21 0.001482214682 0.010072044478 0.003059211276 22 0.002757269865 -0.002840731360 0.001444288528 23 -0.002590982802 -0.008786933960 -0.001237879436 24 -0.015840762432 -0.005303226994 -0.012553925540 25 0.004472630365 0.000918795469 0.002910983176 26 0.003894123413 0.010845506344 0.005375261171 27 -0.001607669575 0.007205141369 -0.005370957872 28 -0.002184196695 -0.002845407574 -0.011140933577 29 0.002134105472 0.002708602306 -0.000337753285 30 0.002578906901 -0.005559549875 0.008672293258 31 0.003726108649 0.001134575695 0.002502417759 32 -0.000737819520 -0.004722359831 -0.001546662614 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:44:43 2023 Module time: user time = 76.88 seconds = 1.28 minutes system time = 1.68 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 7911.17 seconds = 131.85 minutes system time = 170.17 seconds = 2.84 minutes total time = 789 seconds = 13.15 minutes Psi4 stopped on: Monday, 04 September 2023 02:44PM Psi4 wall time for execution: 0:00:23.60 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.267511957401 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.281540674973 -0.014028717572 -8.803153181194 -0.014028717572 -8.803153181194 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.51648916 0.82283283 0.79179720 6.000000 12.000000 -6.91671438 0.96032655 1.62224955 6.000000 12.000000 -7.64929037 -3.28407264 0.21627156 7.000000 14.003074 -8.70112732 -1.07820582 1.35129765 6.000000 12.000000 -5.26757760 -3.39140625 -0.64750736 1.000000 1.007825 -7.53003430 2.53704111 2.78746955 1.000000 1.007825 -1.31114036 2.68068412 -0.09247269 7.000000 14.003074 -2.58466907 2.55992503 1.32407943 7.000000 14.003074 -3.65894834 -1.25272049 -0.70853354 1.000000 1.007825 -3.25956406 4.28578328 1.79107741 1.000000 1.007825 -1.78858733 -1.68795735 -0.33261985 1.000000 1.007825 -4.44441539 -5.15311907 -1.34602467 1.000000 1.007825 -10.30609043 -0.52491766 0.39133129 1.000000 1.007825 -8.87976167 -4.95454143 0.13417716 7.000000 14.003074 2.02657524 -2.35653443 -1.44134263 6.000000 12.000000 3.51644855 -4.20366836 -0.19794386 1.000000 1.007825 1.29494428 1.40786811 -4.43044701 6.000000 12.000000 3.05026450 4.38298532 -2.68941145 6.000000 12.000000 3.03699449 0.14848702 -1.19132217 1.000000 1.007825 2.44341298 5.74400917 -4.12527247 6.000000 12.000000 5.27774261 -3.59778192 1.53168513 1.000000 1.007825 6.32010919 -5.06514881 2.55682954 7.000000 14.003074 5.78532741 -1.07852727 2.25693589 6.000000 12.000000 4.75961147 0.74343601 0.53682697 1.000000 1.007825 7.67255107 -0.77592586 2.61173571 7.000000 14.003074 1.73256969 2.04854922 -2.63439641 7.000000 14.003074 5.49714881 3.30931315 1.02241512 1.000000 1.007825 1.75445302 -2.81619061 -3.33131525 1.000000 1.007825 5.72831006 6.82874220 -0.94281492 6.000000 12.000000 4.81695142 4.97181625 -0.95770027 1.000000 1.007825 7.37566723 3.44869087 1.48996858 1.000000 1.007825 3.05746649 -6.18011996 -0.62300623 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.516489 -2.390023 Y(1) = 0.822833 0.435424 Z(1) = 0.791797 0.419001 X(2) = -6.916714 -3.660168 Y(2) = 0.960327 0.508183 Z(2) = 1.622250 0.858457 X(3) = -7.649290 -4.047830 Y(3) = -3.284073 -1.737856 Z(3) = 0.216272 0.114446 X(4) = -8.701127 -4.604438 Y(4) = -1.078206 -0.570562 Z(4) = 1.351298 0.715076 X(5) = -5.267578 -2.787482 Y(5) = -3.391406 -1.794655 Z(5) = -0.647507 -0.342646 X(6) = -7.530034 -3.984723 Y(6) = 2.537041 1.342544 Z(6) = 2.787470 1.475065 X(7) = -1.311140 -0.693826 Y(7) = 2.680684 1.418557 Z(7) = -0.092473 -0.048934 X(8) = -2.584669 -1.367748 Y(8) = 2.559925 1.354654 Z(8) = 1.324079 0.700673 X(9) = -3.658948 -1.936232 Y(9) = -1.252720 -0.662911 Z(9) = -0.708534 -0.374940 X(10) = -3.259564 -1.724887 Y(10) = 4.285783 2.267939 Z(10) = 1.791077 0.947797 X(11) = -1.788587 -0.946480 Y(11) = -1.687957 -0.893229 Z(11) = -0.332620 -0.176015 X(12) = -4.444415 -2.351883 Y(12) = -5.153119 -2.726913 Z(12) = -1.346025 -0.712286 X(13) = -10.306090 -5.453748 Y(13) = -0.524918 -0.277774 Z(13) = 0.391331 0.207084 X(14) = -8.879762 -4.698968 Y(14) = -4.954541 -2.621830 Z(14) = 0.134177 0.071003 X(15) = 2.026575 1.072417 Y(15) = -2.356534 -1.247024 Z(15) = -1.441343 -0.762726 X(16) = 3.516449 1.860824 Y(16) = -4.203668 -2.224485 Z(16) = -0.197944 -0.104747 X(17) = 1.294944 0.685255 Y(17) = 1.407868 0.745012 Z(17) = -4.430447 -2.344492 X(18) = 3.050264 1.614130 Y(18) = 4.382985 2.319376 Z(18) = -2.689411 -1.423175 X(19) = 3.036994 1.607108 Y(19) = 0.148487 0.078576 Z(19) = -1.191322 -0.630421 X(20) = 2.443413 1.292998 Y(20) = 5.744009 3.039599 Z(20) = -4.125272 -2.183000 X(21) = 5.277743 2.792861 Y(21) = -3.597782 -1.903864 Z(21) = 1.531685 0.810533 X(22) = 6.320109 3.344458 Y(22) = -5.065149 -2.680361 Z(22) = 2.556830 1.353016 X(23) = 5.785327 3.061463 Y(23) = -1.078527 -0.570732 Z(23) = 2.256936 1.194319 X(24) = 4.759611 2.518678 Y(24) = 0.743436 0.393409 Z(24) = 0.536827 0.284077 X(25) = 7.672551 4.060139 Y(25) = -0.775926 -0.410602 Z(25) = 2.611736 1.382071 X(26) = 1.732570 0.916836 Y(26) = 2.048549 1.084046 Z(26) = -2.634396 -1.394063 X(27) = 5.497149 2.908966 Y(27) = 3.309313 1.751213 Z(27) = 1.022415 0.541039 X(28) = 1.754453 0.928417 Y(28) = -2.816191 -1.490264 Z(28) = -3.331315 -1.762856 X(29) = 5.728310 3.031291 Y(29) = 6.828742 3.613615 Z(29) = -0.942815 -0.498916 X(30) = 4.816951 2.549021 Y(30) = 4.971816 2.630972 Z(30) = -0.957700 -0.506793 X(31) = 7.375667 3.903035 Y(31) = 3.448691 1.824969 Z(31) = 1.489969 0.788457 X(32) = 3.057466 1.617942 Y(32) = -6.180120 -3.270379 Z(32) = -0.623006 -0.329681 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.39002 0.04731 0.00696 -2.38307 Y(1) 0.43542 -0.01326 -0.01404 0.42138 Z(1) 0.41900 -0.05904 -0.03134 0.38766 X(2) -3.66017 -0.00330 -0.00856 -3.66873 Y(2) 0.50818 -0.00902 -0.02200 0.48618 Z(2) 0.85846 0.01121 0.00178 0.86024 X(3) -4.04783 -0.02554 -0.00716 -4.05499 Y(3) -1.73786 -0.01532 0.01367 -1.72419 Z(3) 0.11445 0.00575 0.00839 0.12284 X(4) -4.60444 -0.05307 -0.01094 -4.61538 Y(4) -0.57056 -0.02932 -0.01207 -0.58264 Z(4) 0.71508 -0.03717 -0.01990 0.69517 X(5) -2.78748 -0.00780 0.00064 -2.78685 Y(5) -1.79465 -0.00695 0.02142 -1.77324 Z(5) -0.34265 0.00577 0.00612 -0.33653 X(6) -3.98472 -0.01042 -0.00318 -3.98790 Y(6) 1.34254 0.02133 0.01016 1.35270 Z(6) 1.47507 0.01151 0.00231 1.47737 X(7) -0.69383 0.04728 -0.00727 -0.70109 Y(7) 1.41856 0.01463 0.00458 1.42314 Z(7) -0.04893 -0.07937 -0.01423 -0.06317 X(8) -1.36775 -0.07936 -0.00645 -1.37420 Y(8) 1.35465 -0.06731 -0.00311 1.35155 Z(8) 0.70067 0.07294 0.01479 0.71547 X(9) -1.93623 0.07632 0.01334 -1.92290 Y(9) -0.66291 0.02585 0.01306 -0.64985 Z(9) -0.37494 0.03823 0.02416 -0.35078 X(10) -1.72489 -0.00610 0.00125 -1.72363 Y(10) 2.26794 0.03479 -0.00808 2.25986 Z(10) 0.94780 0.01667 0.00596 0.95376 X(11) -0.94648 -0.06968 -0.02955 -0.97603 Y(11) -0.89323 0.00647 -0.00198 -0.89520 Z(11) -0.17601 -0.01412 -0.00452 -0.18054 X(12) -2.35188 -0.00810 -0.00084 -2.35272 Y(12) -2.72691 0.00937 -0.00691 -2.73383 Z(12) -0.71229 0.00087 -0.00318 -0.71547 X(13) -5.45375 0.04648 0.02550 -5.42825 Y(13) -0.27777 -0.00455 -0.00130 -0.27908 Z(13) 0.20708 0.02202 0.00864 0.21573 X(14) -4.69897 0.01789 0.00197 -4.69699 Y(14) -2.62183 0.03170 0.00533 -2.61650 Z(14) 0.07100 0.00887 0.00436 0.07536 X(15) 1.07242 -0.04962 -0.00023 1.07219 Y(15) -1.24702 0.03298 0.00022 -1.24680 Z(15) -0.76273 -0.11201 -0.01464 -0.77736 X(16) 1.86082 0.06509 0.00740 1.86822 Y(16) -2.22449 -0.06462 0.00329 -2.22120 Z(16) -0.10475 0.05183 0.00311 -0.10164 X(17) 0.68526 0.02603 0.01048 0.69573 Y(17) 0.74501 0.02537 0.00719 0.75220 Z(17) -2.34449 0.07297 0.02058 -2.32391 X(18) 1.61413 0.05666 0.00689 1.62102 Y(18) 2.31938 0.07283 -0.00256 2.31682 Z(18) -1.42318 0.01066 0.00362 -1.41955 X(19) 1.60711 -0.08550 0.00443 1.61154 Y(19) 0.07858 -0.02095 -0.00146 0.07712 Z(19) -0.63042 -0.09377 -0.00576 -0.63618 X(20) 1.29300 0.00856 0.00186 1.29486 Y(20) 3.03960 -0.01982 -0.00119 3.03841 Z(20) -2.18300 0.02502 0.00427 -2.17873 X(21) 2.79286 -0.01685 -0.00242 2.79044 Y(21) -1.90386 -0.07806 -0.00170 -1.90557 Z(21) 0.81053 -0.02582 -0.00244 0.80809 X(22) 3.34446 -0.02340 -0.00662 3.33783 Y(22) -2.68036 0.02405 0.00492 -2.67544 Z(22) 1.35302 -0.01270 -0.00002 1.35300 X(23) 3.06146 0.02227 0.00709 3.06855 Y(23) -0.57073 0.07362 0.00737 -0.56336 Z(23) 1.19432 -0.00413 -0.00266 1.19165 X(24) 2.51868 0.13144 0.01288 2.53156 Y(24) 0.39341 0.04402 0.00402 0.39743 Z(24) 0.28408 0.11655 0.00299 0.28707 X(25) 4.06014 -0.03975 -0.01394 4.04620 Y(25) -0.41060 -0.00711 -0.00343 -0.41403 Z(25) 1.38207 -0.02045 -0.01131 1.37076 X(26) 0.91684 -0.03856 -0.00100 0.91584 Y(26) 1.08405 -0.09007 -0.00894 1.07510 Z(26) -1.39406 -0.06050 -0.01486 -1.40892 X(27) 2.90897 0.01890 0.00710 2.91606 Y(27) 1.75121 -0.06207 -0.00803 1.74318 Z(27) 0.54104 0.03049 0.00194 0.54298 X(28) 0.92842 0.02239 0.01079 0.93920 Y(28) -1.49026 0.02265 0.00546 -1.48480 Z(28) -1.76286 0.08242 0.01772 -1.74514 X(29) 3.03129 -0.01759 -0.00543 3.02586 Y(29) 3.61361 -0.02286 -0.00361 3.61001 Z(29) -0.49892 0.00211 0.00218 -0.49673 X(30) 2.54902 -0.02483 -0.00190 2.54712 Y(30) 2.63097 0.03970 -0.00171 2.62926 Z(30) -0.50679 -0.06146 -0.00252 -0.50931 X(31) 3.90304 -0.03326 -0.01372 3.88931 Y(31) 1.82497 -0.00807 -0.00400 1.82097 Z(31) 0.78846 -0.01791 -0.00978 0.77867 X(32) 1.61794 0.00598 0.00059 1.61853 Y(32) -3.27038 0.04004 0.00547 -3.26490 Z(32) -0.32968 0.01251 0.00419 -0.32549 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 9 -773.28154067 -3.83e-03 1.60e-02 5.57e-03 o 5.92e-02 1.90e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3830667253 0.4213849031 0.3876595739 C -3.6687325617 0.4861813491 0.8602419343 C -4.0549916864 -1.7241904819 0.1228394705 N -4.6153765569 -0.5826363085 0.6951736732 C -2.7868450922 -1.7732358630 -0.3365250854 H -3.9879044401 1.3527031639 1.4773733889 H -0.7010949112 1.4231372038 -0.0631663913 N -1.3742020849 1.3515470953 0.7154650684 N -1.9228950126 -0.6498530198 -0.3507842373 H -1.7236349130 2.2598606168 0.9537600681 H -0.9760315885 -0.8952047610 -0.1805352742 H -2.3527241241 -2.7338271124 -0.7154674698 H -5.4282494413 -0.2790750573 0.2157258361 H -4.6969939330 -2.6165021694 0.0753605297 N 1.0721895218 -1.2468037561 -0.7773614826 C 1.8682232529 -2.2212002383 -0.1016369246 H 0.6957323295 0.7522004037 -2.3239072955 C 1.6210198633 2.3168168347 -1.4195516713 C 1.6115423453 0.0771207685 -0.6361820493 H 1.2948612973 3.0384092512 -2.1787285561 C 2.7904399989 -1.9055683329 0.8080889107 H 3.3378329812 -2.6754367539 1.3529987259 N 3.0685492890 -0.5633617871 1.1916545069 C 2.5315551557 0.3974251838 0.2870712758 H 4.0462002753 -0.4140338851 1.3707642783 N 0.9158385530 1.0751034636 -1.4089237845 N 2.9160629111 1.7431813824 0.5429808215 H 0.9392031504 -1.4847993598 -1.7451372095 H 3.0258584050 3.6100077520 -0.4967338384 C 2.5471173769 2.6292580411 -0.5093125162 H 3.8893143672 1.8209723115 0.7786737828 H 1.6185302260 -3.2649036837 -0.3254866880 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.383066725269 0.421384903116 0.387659573912 C -3.668732561749 0.486181349128 0.860241934287 C -4.054991686414 -1.724190481896 0.122839470471 N -4.615376556947 -0.582636308506 0.695173673222 C -2.786845092185 -1.773235862997 -0.336525085435 H -3.987904440121 1.352703163852 1.477373388949 H -0.701094911155 1.423137203770 -0.063166391297 N -1.374202084855 1.351547095337 0.715465068372 N -1.922895012635 -0.649853019842 -0.350784237321 H -1.723634913001 2.259860616782 0.953760068129 H -0.976031588484 -0.895204760962 -0.180535274231 H -2.352724124138 -2.733827112444 -0.715467469839 H -5.428249441260 -0.279075057298 0.215725836099 H -4.696993932975 -2.616502169351 0.075360529712 N 1.072189521752 -1.246803756101 -0.777361482554 C 1.868223252912 -2.221200238270 -0.101636924625 H 0.695732329506 0.752200403697 -2.323907295549 C 1.621019863298 2.316816834684 -1.419551671330 C 1.611542345330 0.077120768491 -0.636182049330 H 1.294861297286 3.038409251196 -2.178728556115 C 2.790439998888 -1.905568332918 0.808088910695 H 3.337832981248 -2.675436753932 1.352998725857 N 3.068549288975 -0.563361787136 1.191654506904 C 2.531555155678 0.397425183810 0.287071275834 H 4.046200275255 -0.414033885071 1.370764278334 N 0.915838552963 1.075103463639 -1.408923784515 N 2.916062911087 1.743181382373 0.542980821457 H 0.939203150417 -1.484799359822 -1.745137209454 H 3.025858405005 3.610007751975 -0.496733838366 C 2.547117376911 2.629258041144 -0.509312516220 H 3.889314367178 1.820972311535 0.778673782823 H 1.618530225979 -3.264903683716 -0.325486688019 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.50334344945087, 0.796302060291758, 0.7325704246051244, -6.932899769254024, 0.9187495971575939, 1.625621657436354, -7.6628237283303635, -3.2582477989047716, 0.2321329565856247, -8.721797658488198, -1.1010230538238563, 1.31368785201798, -5.266373978306194, -3.3509301369033597, -0.6359402458177901, -7.5360472063266055, 2.5562385087211967, 2.791831090152442, -1.324877370034367, 2.6893395540744995, -0.11936717988494765, -2.596865581408736, 2.554053855844807, 1.3520330315547642, -3.633744941888899, -1.2280442293024623, -0.6628861376634813, -3.2571979258499657, 4.270517647426519, 1.802345318162072, -1.8444323920308152, -1.691691824423621, -0.34116222428146864, -4.446004243377529, -5.166184516870279, -1.3520375696694265, -10.257904784650254, -0.5273754267392096, 0.4076627484120522, -8.876032146260691, -4.944472506739694, 0.1424107618258509], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:44:44 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.503343449451 0.796302060292 0.732570424605 12.000000000000 C -6.932899769254 0.918749597158 1.625621657436 12.000000000000 C -7.662823728330 -3.258247798905 0.232132956586 12.000000000000 N -8.721797658488 -1.101023053824 1.313687852018 14.003074004430 C -5.266373978306 -3.350930136903 -0.635940245818 12.000000000000 H -7.536047206327 2.556238508721 2.791831090152 1.007825032230 H -1.324877370034 2.689339554074 -0.119367179885 1.007825032230 N -2.596865581409 2.554053855845 1.352033031555 14.003074004430 N -3.633744941889 -1.228044229302 -0.662886137663 14.003074004430 H -3.257197925850 4.270517647427 1.802345318162 1.007825032230 H -1.844432392031 -1.691691824424 -0.341162224281 1.007825032230 H -4.446004243378 -5.166184516870 -1.352037569669 1.007825032230 H -10.257904784650 -0.527375426739 0.407662748412 1.007825032230 H -8.876032146261 -4.944472506740 0.142410761826 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12439 B = 0.01663 C = 0.01477 [cm^-1] Rotational constants: A = 3729.04342 B = 498.58080 C = 442.79631 [MHz] Nuclear repulsion = 296.411147955708202 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295499 Total Blocks = 2217 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.673 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4785 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0515 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.914 [GiB]. Minimum eigenvalue in the overlap matrix is 1.4505469274E-03. Reciprocal condition number of the overlap matrix is 2.5752302510E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.57536367647168 -3.20575e+02 0.00000e+00 @DF-RKS iter 1: -320.39873543837984 1.76628e-01 7.11389e-03 DIIS/ADIIS @DF-RKS iter 2: -320.21434514867997 1.84390e-01 8.58741e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85067689984254 -6.36332e-01 8.99103e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85316848957820 -2.49159e-03 7.11792e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85759788280831 -4.42939e-03 1.65344e-04 DIIS/ADIIS @DF-RKS iter 6: -320.85781760638446 -2.19724e-04 6.53302e-05 DIIS @DF-RKS iter 7: -320.85785166578137 -3.40594e-05 5.06599e-06 DIIS @DF-RKS iter 8: -320.85785179642897 -1.30648e-07 3.43627e-06 DIIS @DF-RKS iter 9: -320.85785189255427 -9.61253e-08 7.26803e-07 DIIS @DF-RKS iter 10: -320.85785189655417 -3.99990e-09 2.63801e-07 DIIS @DF-RKS iter 11: -320.85785189710776 -5.53598e-10 6.58663e-08 DIIS @DF-RKS iter 12: -320.85785189714352 -3.57545e-11 1.99757e-08 DIIS @DF-RKS iter 13: -320.85785189714659 -3.06954e-12 6.82001e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 51.9999735991 ; deviation = -2.640e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.336944 2A -14.334513 3A -14.317377 4A -10.238860 5A -10.202149 6A -10.196852 7A -10.179530 8A -0.968419 9A -0.907453 10A -0.876451 11A -0.731845 12A -0.682455 13A -0.616442 14A -0.540318 15A -0.518308 16A -0.513772 17A -0.471289 18A -0.450701 19A -0.418755 20A -0.405729 21A -0.388483 22A -0.362778 23A -0.313835 24A -0.282691 25A -0.220110 26A -0.139598 Virtual: 27A 0.024005 28A 0.050399 29A 0.064238 30A 0.088949 31A 0.103379 32A 0.110526 33A 0.115553 34A 0.143188 35A 0.144932 36A 0.217707 37A 0.243090 38A 0.270657 39A 0.327490 40A 0.339397 41A 0.407984 42A 0.420944 43A 0.444641 44A 0.468107 45A 0.486360 46A 0.493009 47A 0.522445 48A 0.531716 49A 0.545041 50A 0.572556 51A 0.587431 52A 0.600138 53A 0.606174 54A 0.617058 55A 0.638160 56A 0.665256 57A 0.669366 58A 0.691186 59A 0.700485 60A 0.764288 61A 0.774521 62A 0.795937 63A 0.826293 64A 0.831528 65A 0.847856 66A 0.877529 67A 0.892120 68A 0.907247 69A 0.956743 70A 0.978543 71A 1.015472 72A 1.028989 73A 1.031471 74A 1.054533 75A 1.071202 76A 1.135343 77A 1.160914 78A 1.242500 79A 1.283892 80A 1.316937 81A 1.355770 82A 1.396102 83A 1.439049 84A 1.451005 85A 1.464618 86A 1.494089 87A 1.531921 88A 1.550552 89A 1.568951 90A 1.591896 91A 1.602661 92A 1.623211 93A 1.654175 94A 1.661542 95A 1.696151 96A 1.728478 97A 1.747820 98A 1.762279 99A 1.813480 100A 1.815367 101A 1.833337 102A 1.874571 103A 1.926409 104A 1.935182 105A 1.962296 106A 1.998994 107A 2.018193 108A 2.034239 109A 2.044348 110A 2.093159 111A 2.112512 112A 2.153283 113A 2.174662 114A 2.238240 115A 2.297505 116A 2.347471 117A 2.414569 118A 2.445307 119A 2.503248 120A 2.527590 121A 2.573957 122A 2.592614 123A 2.610129 124A 2.636574 125A 2.699292 126A 2.725162 127A 2.769017 128A 2.838016 129A 2.861328 130A 2.912220 131A 3.008589 132A 3.155506 133A 3.399839 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.85785189714659 => Energetics <= Nuclear Repulsion Energy = 296.4111479557082021 One-Electron Energy = -1021.0502921117915776 Two-Electron Energy = 440.3050618830028498 DFT Exchange-Correlation Energy = -36.5162424040660625 Empirical Dispersion Energy = -0.0075272200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8578518971465883 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.8361086 -288.4019989 0.4341097 Dipole Y : 31.0031528 -30.6034802 0.3996726 Dipole Z : -29.5306741 29.0778349 -0.4528392 Magnitude : 0.7438096 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:44:48 2023 Module time: user time = 40.07 seconds = 0.67 minutes system time = 0.46 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 7956.86 seconds = 132.61 minutes system time = 170.83 seconds = 2.85 minutes total time = 794 seconds = 13.23 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:44:48 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.503343449451 0.796302060292 0.732570424605 12.000000000000 C -6.932899769254 0.918749597158 1.625621657436 12.000000000000 C -7.662823728330 -3.258247798905 0.232132956586 12.000000000000 N -8.721797658488 -1.101023053824 1.313687852018 14.003074004430 C -5.266373978306 -3.350930136903 -0.635940245818 12.000000000000 H -7.536047206327 2.556238508721 2.791831090152 1.007825032230 H -1.324877370034 2.689339554074 -0.119367179885 1.007825032230 N -2.596865581409 2.554053855845 1.352033031555 14.003074004430 N -3.633744941889 -1.228044229302 -0.662886137663 14.003074004430 H -3.257197925850 4.270517647427 1.802345318162 1.007825032230 H -1.844432392031 -1.691691824424 -0.341162224281 1.007825032230 H -4.446004243378 -5.166184516870 -1.352037569669 1.007825032230 H -10.257904784650 -0.527375426739 0.407662748412 1.007825032230 H -8.876032146261 -4.944472506740 0.142410761826 1.007825032230 Nuclear repulsion = 296.411147955708202 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295499 Total Blocks = 2217 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.025804776119 -0.024079322217 -0.027629939096 2 -0.018940689858 -0.012752223905 0.000566417554 3 -0.010903229693 0.015857065966 0.010393737605 4 -0.016131596387 -0.005421135540 -0.020376404025 5 0.005001912347 0.025487348743 0.004894614439 6 -0.002782669188 0.010294886905 0.007611645150 7 0.006846176559 -0.004477949123 -0.006075158385 8 -0.011289923647 0.018698205702 0.012924431835 9 0.012947213738 0.012606067176 0.021363597607 10 0.005306432559 -0.011973157099 -0.003134150536 11 -0.022696645058 0.003690835652 -0.007972783663 12 0.006670603997 -0.016698827678 -0.005965273199 13 0.023815922226 -0.007196183489 0.013405193878 14 -0.003651827442 -0.004033481613 0.000002152362 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:44:49 2023 Module time: user time = 13.96 seconds = 0.23 minutes system time = 0.31 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 7971.21 seconds = 132.85 minutes system time = 171.15 seconds = 2.85 minutes total time = 795 seconds = 13.25 minutes Psi4 stopped on: Monday, 04 September 2023 02:44PM Psi4 wall time for execution: 0:00:05.16 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.026144550697441, -2.3561176312227903, -1.4690003025060245, 3.530430289215109, -4.197460120132763, -0.19206595177552144, 1.3147435593932233, 1.4214527544469602, -4.391548329541568, 3.0632835855610954, 4.378149300402661, -2.682563879748883, 3.0453736722514826, 0.14573713103284572, -1.2022098391663913, 2.446933222325505, 5.741761341818046, -4.117200272771468, 5.273167367422074, -3.6010022625598923, 1.5270667262329432, 6.307590187078826, -5.0558427309157405, 2.5567970399623965, 5.798717758631211, -1.0645994872348559, 2.2519006542164144, 4.7839459157218425, 0.7510247527614743, 0.5424860898112825, 7.646210368984807, -0.7824106494431142, 2.590369068612886, 1.7306840402358712, 2.0316511028087576, -2.6624800843772425, 5.510560266559282, 3.2941353996826743, 1.0260850439294231, 1.7748367304553483, -2.805864141318632, -3.297831377213305, 5.718043679873645, 6.821925962012802, -0.9386909117594104, 4.813354251755718, 4.968577610920611, -0.9624611679237176, 7.349738969774748, 3.4411389508436994, 1.4714801906099044, 3.05857885287587, -6.169773788220973, -0.6150806978389186], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:44:49 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.026144550697 -2.356117631223 -1.469000302506 14.003074004430 C 3.530430289215 -4.197460120133 -0.192065951776 12.000000000000 H 1.314743559393 1.421452754447 -4.391548329542 1.007825032230 C 3.063283585561 4.378149300403 -2.682563879749 12.000000000000 C 3.045373672251 0.145737131033 -1.202209839166 12.000000000000 H 2.446933222326 5.741761341818 -4.117200272771 1.007825032230 C 5.273167367422 -3.601002262560 1.527066726233 12.000000000000 H 6.307590187079 -5.055842730916 2.556797039962 1.007825032230 N 5.798717758631 -1.064599487235 2.251900654216 14.003074004430 C 4.783945915722 0.751024752761 0.542486089811 12.000000000000 H 7.646210368985 -0.782410649443 2.590369068613 1.007825032230 N 1.730684040236 2.031651102809 -2.662480084377 14.003074004430 N 5.510560266559 3.294135399683 1.026085043929 14.003074004430 H 1.774836730455 -2.805864141319 -3.297831377213 1.007825032230 H 5.718043679874 6.821925962013 -0.938690911759 1.007825032230 C 4.813354251756 4.968577610921 -0.962461167924 12.000000000000 H 7.349738969775 3.441138950844 1.471480190610 1.007825032230 H 3.058578852876 -6.169773788221 -0.615080697839 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03464 B = 0.02114 C = 0.01531 [cm^-1] Rotational constants: A = 1038.49331 B = 633.71739 C = 458.99447 [MHz] Nuclear repulsion = 520.040990421082370 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375848 Total Blocks = 2763 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.169 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4268 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6235 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.419 [GiB]. Minimum eigenvalue in the overlap matrix is 9.6445549867E-04. Reciprocal condition number of the overlap matrix is 1.7165658955E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.24567836770518 -4.52246e+02 0.00000e+00 @DF-RKS iter 1: -451.87997360911015 3.65705e-01 5.53153e-03 DIIS/ADIIS @DF-RKS iter 2: -451.72072433221700 1.59249e-01 6.52472e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39927409088727 -6.78550e-01 5.92926e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40355256553397 -4.27847e-03 2.71602e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40465273364964 -1.10017e-03 6.98545e-05 DIIS @DF-RKS iter 6: -452.40472251613767 -6.97825e-05 1.52854e-05 DIIS @DF-RKS iter 7: -452.40472492861187 -2.41247e-06 8.89205e-06 DIIS @DF-RKS iter 8: -452.40472613004664 -1.20143e-06 3.46615e-06 DIIS @DF-RKS iter 9: -452.40472633131571 -2.01269e-07 6.89684e-07 DIIS @DF-RKS iter 10: -452.40472633863669 -7.32098e-09 2.63946e-07 DIIS @DF-RKS iter 11: -452.40472633964140 -1.00471e-09 1.35153e-07 DIIS @DF-RKS iter 12: -452.40472633995819 -3.16788e-10 2.36291e-08 DIIS @DF-RKS iter 13: -452.40472633996683 -8.64020e-12 1.14587e-08 DIIS @DF-RKS iter 14: -452.40472633996853 -1.70530e-12 4.81448e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999545934 ; deviation = -4.541e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.337661 2A -14.336975 3A -14.336062 4A -14.334527 5A -10.226328 6A -10.223754 7A -10.204814 8A -10.204281 9A -10.203829 10A -10.203444 11A -0.977295 12A -0.925104 13A -0.920408 14A -0.872326 15A -0.758003 16A -0.707044 17A -0.694303 18A -0.632229 19A -0.560126 20A -0.548617 21A -0.522803 22A -0.516349 23A -0.479505 24A -0.479033 25A -0.447843 26A -0.437928 27A -0.418065 28A -0.408611 29A -0.365810 30A -0.357457 31A -0.351716 32A -0.339283 33A -0.288025 34A -0.260628 35A -0.178339 36A -0.129272 Virtual: 37A 0.011181 38A 0.043090 39A 0.054703 40A 0.059697 41A 0.064868 42A 0.095826 43A 0.108238 44A 0.122957 45A 0.124106 46A 0.128907 47A 0.163741 48A 0.181366 49A 0.220505 50A 0.229030 51A 0.238063 52A 0.291915 53A 0.297373 54A 0.336262 55A 0.374947 56A 0.397263 57A 0.421202 58A 0.435803 59A 0.461208 60A 0.463296 61A 0.465188 62A 0.482832 63A 0.489133 64A 0.492846 65A 0.510571 66A 0.544934 67A 0.551713 68A 0.561548 69A 0.565080 70A 0.576687 71A 0.581568 72A 0.587304 73A 0.604069 74A 0.632428 75A 0.643501 76A 0.651842 77A 0.665886 78A 0.676308 79A 0.681282 80A 0.695907 81A 0.741531 82A 0.742289 83A 0.762416 84A 0.768595 85A 0.775282 86A 0.827478 87A 0.840312 88A 0.850799 89A 0.890356 90A 0.892925 91A 0.934034 92A 0.944640 93A 0.977023 94A 0.985493 95A 1.012685 96A 1.014996 97A 1.030290 98A 1.037902 99A 1.041397 100A 1.055591 101A 1.058371 102A 1.077638 103A 1.126517 104A 1.146857 105A 1.171506 106A 1.261708 107A 1.270409 108A 1.325276 109A 1.332732 110A 1.346094 111A 1.402466 112A 1.414717 113A 1.419189 114A 1.428859 115A 1.448020 116A 1.495983 117A 1.505348 118A 1.546349 119A 1.562199 120A 1.564763 121A 1.583459 122A 1.585047 123A 1.615081 124A 1.627103 125A 1.630572 126A 1.633744 127A 1.635543 128A 1.659970 129A 1.687742 130A 1.697856 131A 1.713099 132A 1.736324 133A 1.772151 134A 1.784006 135A 1.824768 136A 1.840413 137A 1.847605 138A 1.853189 139A 1.919595 140A 1.943482 141A 1.949615 142A 1.954492 143A 1.978256 144A 1.979079 145A 1.991633 146A 2.057061 147A 2.057962 148A 2.096041 149A 2.097233 150A 2.131318 151A 2.140258 152A 2.192844 153A 2.206489 154A 2.230389 155A 2.270074 156A 2.351457 157A 2.372339 158A 2.384073 159A 2.413224 160A 2.432475 161A 2.442061 162A 2.462876 163A 2.536419 164A 2.541964 165A 2.565806 166A 2.594537 167A 2.616211 168A 2.621626 169A 2.687362 170A 2.714949 171A 2.732173 172A 2.757626 173A 2.879434 174A 2.905312 175A 2.928317 176A 2.929694 177A 2.946670 178A 3.022289 179A 3.375873 180A 3.398985 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40472633996853 => Energetics <= Nuclear Repulsion Energy = 520.0409904210823697 One-Electron Energy = -1643.6802577543760435 Two-Electron Energy = 722.4717109982916554 DFT Exchange-Correlation Energy = -51.2252735349665116 Empirical Dispersion Energy = -0.0118964700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4047263399685335 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.1550124 288.1367524 0.9817400 Dipole Y : -30.8148212 30.6180319 -0.1967893 Dipole Z : 29.6881555 -30.5346562 -0.8465007 Magnitude : 1.3111457 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:44:55 2023 Module time: user time = 62.22 seconds = 1.04 minutes system time = 0.82 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 8034.45 seconds = 133.91 minutes system time = 172.00 seconds = 2.87 minutes total time = 801 seconds = 13.35 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:44:55 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.026144550697 -2.356117631223 -1.469000302506 14.003074004430 C 3.530430289215 -4.197460120133 -0.192065951776 12.000000000000 H 1.314743559393 1.421452754447 -4.391548329542 1.007825032230 C 3.063283585561 4.378149300403 -2.682563879749 12.000000000000 C 3.045373672251 0.145737131033 -1.202209839166 12.000000000000 H 2.446933222326 5.741761341818 -4.117200272771 1.007825032230 C 5.273167367422 -3.601002262560 1.527066726233 12.000000000000 H 6.307590187079 -5.055842730916 2.556797039962 1.007825032230 N 5.798717758631 -1.064599487235 2.251900654216 14.003074004430 C 4.783945915722 0.751024752761 0.542486089811 12.000000000000 H 7.646210368985 -0.782410649443 2.590369068613 1.007825032230 N 1.730684040236 2.031651102809 -2.662480084377 14.003074004430 N 5.510560266559 3.294135399683 1.026085043929 14.003074004430 H 1.774836730455 -2.805864141319 -3.297831377213 1.007825032230 H 5.718043679874 6.821925962013 -0.938690911759 1.007825032230 C 4.813354251756 4.968577610921 -0.962461167924 12.000000000000 H 7.349738969775 3.441138950844 1.471480190610 1.007825032230 H 3.058578852876 -6.169773788221 -0.615080697839 1.007825032230 Nuclear repulsion = 520.040990421082370 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375848 Total Blocks = 2763 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.006029823441 -0.006621833114 -0.018841284085 2 0.008054218008 0.005878853450 0.008144109915 3 0.003128682817 0.007283743426 0.022049264616 4 0.007988900573 -0.000380553672 0.008711048002 5 0.008713825811 -0.000120540638 0.005793202372 6 -0.001912949805 0.002374333125 -0.003703183677 7 -0.006026626020 -0.001847971844 -0.004951916658 8 0.000974587631 -0.000074109114 -0.000387683445 9 0.014833909834 0.003154753556 0.000707908074 10 0.000160521954 0.002850728322 0.002076879919 11 -0.014741252577 -0.001742185567 -0.001111879321 12 -0.011272990162 -0.006971113635 -0.028476824353 13 0.014909389063 -0.002279682069 0.002128952237 14 0.000599880594 0.004071926843 0.014844547185 15 0.001260416610 0.000778504473 -0.000284243549 16 -0.004563094554 -0.002213148125 -0.002800803712 17 -0.014749707548 -0.000642264996 -0.002282622062 18 -0.001316803515 -0.003524935047 -0.001620279846 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:44:57 2023 Module time: user time = 22.41 seconds = 0.37 minutes system time = 0.48 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 8057.13 seconds = 134.29 minutes system time = 172.49 seconds = 2.87 minutes total time = 803 seconds = 13.38 minutes Psi4 stopped on: Monday, 04 September 2023 02:44PM Psi4 wall time for execution: 0:00:08.14 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.50334344945087, 0.796302060291758, 0.7325704246051244, -6.932899769254024, 0.9187495971575939, 1.625621657436354, -7.6628237283303635, -3.2582477989047716, 0.2321329565856247, -8.721797658488198, -1.1010230538238563, 1.31368785201798, -5.266373978306194, -3.3509301369033597, -0.6359402458177901, -7.5360472063266055, 2.5562385087211967, 2.791831090152442, -1.324877370034367, 2.6893395540744995, -0.11936717988494765, -2.596865581408736, 2.554053855844807, 1.3520330315547642, -3.633744941888899, -1.2280442293024623, -0.6628861376634813, -3.2571979258499657, 4.270517647426519, 1.802345318162072, -1.8444323920308152, -1.691691824423621, -0.34116222428146864, -4.446004243377529, -5.166184516870279, -1.3520375696694265, -10.257904784650254, -0.5273754267392096, 0.4076627484120522, -8.876032146260691, -4.944472506739694, 0.1424107618258509, 2.026144550697441, -2.3561176312227903, -1.4690003025060245, 3.530430289215109, -4.197460120132763, -0.19206595177552144, 1.3147435593932233, 1.4214527544469602, -4.391548329541568, 3.0632835855610954, 4.378149300402661, -2.682563879748883, 3.0453736722514826, 0.14573713103284572, -1.2022098391663913, 2.446933222325505, 5.741761341818046, -4.117200272771468, 5.273167367422074, -3.6010022625598923, 1.5270667262329432, 6.307590187078826, -5.0558427309157405, 2.5567970399623965, 5.798717758631211, -1.0645994872348559, 2.2519006542164144, 4.7839459157218425, 0.7510247527614743, 0.5424860898112825, 7.646210368984807, -0.7824106494431142, 2.590369068612886, 1.7306840402358712, 2.0316511028087576, -2.6624800843772425, 5.510560266559282, 3.2941353996826743, 1.0260850439294231, 1.7748367304553483, -2.805864141318632, -3.297831377213305, 5.718043679873645, 6.821925962012802, -0.9386909117594104, 4.813354251755718, 4.968577610920611, -0.9624611679237176, 7.349738969774748, 3.4411389508436994, 1.4714801906099044, 3.05857885287587, -6.169773788220973, -0.6150806978389186], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:44:57 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.503343449451 0.796302060292 0.732570424605 12.000000000000 C -6.932899769254 0.918749597158 1.625621657436 12.000000000000 C -7.662823728330 -3.258247798905 0.232132956586 12.000000000000 N -8.721797658488 -1.101023053824 1.313687852018 14.003074004430 C -5.266373978306 -3.350930136903 -0.635940245818 12.000000000000 H -7.536047206327 2.556238508721 2.791831090152 1.007825032230 H -1.324877370034 2.689339554074 -0.119367179885 1.007825032230 N -2.596865581409 2.554053855845 1.352033031555 14.003074004430 N -3.633744941889 -1.228044229302 -0.662886137663 14.003074004430 H -3.257197925850 4.270517647427 1.802345318162 1.007825032230 H -1.844432392031 -1.691691824424 -0.341162224281 1.007825032230 H -4.446004243378 -5.166184516870 -1.352037569669 1.007825032230 H -10.257904784650 -0.527375426739 0.407662748412 1.007825032230 H -8.876032146261 -4.944472506740 0.142410761826 1.007825032230 N 2.026144550697 -2.356117631223 -1.469000302506 14.003074004430 C 3.530430289215 -4.197460120133 -0.192065951776 12.000000000000 H 1.314743559393 1.421452754447 -4.391548329542 1.007825032230 C 3.063283585561 4.378149300403 -2.682563879749 12.000000000000 C 3.045373672251 0.145737131033 -1.202209839166 12.000000000000 H 2.446933222326 5.741761341818 -4.117200272771 1.007825032230 C 5.273167367422 -3.601002262560 1.527066726233 12.000000000000 H 6.307590187079 -5.055842730916 2.556797039962 1.007825032230 N 5.798717758631 -1.064599487235 2.251900654216 14.003074004430 C 4.783945915722 0.751024752761 0.542486089811 12.000000000000 H 7.646210368985 -0.782410649443 2.590369068613 1.007825032230 N 1.730684040236 2.031651102809 -2.662480084377 14.003074004430 N 5.510560266559 3.294135399683 1.026085043929 14.003074004430 H 1.774836730455 -2.805864141319 -3.297831377213 1.007825032230 H 5.718043679874 6.821925962013 -0.938690911759 1.007825032230 C 4.813354251756 4.968577610921 -0.962461167924 12.000000000000 H 7.349738969775 3.441138950844 1.471480190610 1.007825032230 H 3.058578852876 -6.169773788221 -0.615080697839 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02686 B = 0.00910 C = 0.00768 [cm^-1] Rotational constants: A = 805.34027 B = 272.86703 C = 230.13198 [MHz] Nuclear repulsion = 1193.020958485476058 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661763 Total Blocks = 4777 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.470 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2529 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7593 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.117 [GiB]. Minimum eigenvalue in the overlap matrix is 9.3105267677E-04. Reciprocal condition number of the overlap matrix is 1.6269993389E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.90059454826996 -7.72901e+02 0.00000e+00 @DF-RKS iter 1: -772.32643573660823 5.74159e-01 4.33814e-03 DIIS/ADIIS @DF-RKS iter 2: -771.78040449648768 5.46031e-01 5.41962e-03 DIIS/ADIIS @DF-RKS iter 3: -773.24439020610657 -1.46399e+00 8.55669e-04 DIIS/ADIIS @DF-RKS iter 4: -773.26626426423002 -2.18741e-02 5.77415e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28076065134712 -1.44964e-02 2.27980e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28327562391098 -2.51497e-03 6.27491e-05 DIIS @DF-RKS iter 7: -773.28345320110270 -1.77577e-04 1.34229e-05 DIIS @DF-RKS iter 8: -773.28345937900576 -6.17790e-06 6.71126e-06 DIIS @DF-RKS iter 9: -773.28346131200067 -1.93299e-06 2.81141e-06 DIIS @DF-RKS iter 10: -773.28346170361522 -3.91615e-07 5.76664e-07 DIIS @DF-RKS iter 11: -773.28346171919031 -1.55751e-08 1.77626e-07 DIIS @DF-RKS iter 12: -773.28346172059173 -1.40142e-09 6.03800e-08 DIIS @DF-RKS iter 13: -773.28346172075658 -1.64846e-10 1.94700e-08 DIIS @DF-RKS iter 14: -773.28346172077363 -1.70530e-11 8.90183e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000944055 ; deviation = 9.441e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.357779 2A -14.356893 3A -14.353974 4A -14.353241 5A -14.305087 6A -14.297600 7A -14.296872 8A -10.245477 9A -10.240233 10A -10.220869 11A -10.219491 12A -10.219359 13A -10.217507 14A -10.212562 15A -10.182326 16A -10.177124 17A -10.153384 18A -0.995451 19A -0.944517 20A -0.939661 21A -0.938200 22A -0.890728 23A -0.883610 24A -0.845703 25A -0.774140 26A -0.722827 27A -0.711580 28A -0.708970 29A -0.657331 30A -0.649344 31A -0.591817 32A -0.576893 33A -0.564467 34A -0.539684 35A -0.533739 36A -0.513919 37A -0.497550 38A -0.497071 39A -0.493412 40A -0.487565 41A -0.464959 42A -0.455048 43A -0.446629 44A -0.433116 45A -0.425888 46A -0.421126 47A -0.396451 48A -0.388275 49A -0.379282 50A -0.373763 51A -0.367985 52A -0.361881 53A -0.353022 54A -0.340989 55A -0.307472 56A -0.288640 57A -0.276562 58A -0.258068 59A -0.197233 60A -0.194462 61A -0.149400 62A -0.115832 Virtual: 63A -0.005169 64A 0.030138 65A 0.041936 66A 0.043539 67A 0.045860 68A 0.050898 69A 0.083659 70A 0.084770 71A 0.092655 72A 0.101520 73A 0.104484 74A 0.110933 75A 0.114397 76A 0.121618 77A 0.128825 78A 0.145484 79A 0.152112 80A 0.153554 81A 0.166181 82A 0.185427 83A 0.199479 84A 0.204702 85A 0.213629 86A 0.223310 87A 0.250162 88A 0.269527 89A 0.275059 90A 0.284671 91A 0.292805 92A 0.321902 93A 0.350064 94A 0.359402 95A 0.365249 96A 0.382095 97A 0.404217 98A 0.420569 99A 0.426812 100A 0.436905 101A 0.444090 102A 0.447032 103A 0.450149 104A 0.459765 105A 0.467699 106A 0.478035 107A 0.481987 108A 0.491405 109A 0.504896 110A 0.508413 111A 0.521568 112A 0.527380 113A 0.537705 114A 0.546127 115A 0.547390 116A 0.555046 117A 0.561417 118A 0.565018 119A 0.572500 120A 0.584763 121A 0.591371 122A 0.595068 123A 0.601305 124A 0.613351 125A 0.617135 126A 0.628741 127A 0.635934 128A 0.643639 129A 0.649039 130A 0.652698 131A 0.662456 132A 0.664050 133A 0.672229 134A 0.674250 135A 0.689961 136A 0.701252 137A 0.710244 138A 0.725049 139A 0.729323 140A 0.743923 141A 0.747391 142A 0.765667 143A 0.767362 144A 0.780528 145A 0.787698 146A 0.808698 147A 0.827458 148A 0.832098 149A 0.856400 150A 0.866133 151A 0.876427 152A 0.882046 153A 0.887185 154A 0.900470 155A 0.906735 156A 0.923329 157A 0.932709 158A 0.940924 159A 0.963753 160A 0.965263 161A 0.982585 162A 0.988559 163A 0.996670 164A 1.003229 165A 1.005462 166A 1.017565 167A 1.026613 168A 1.029967 169A 1.039302 170A 1.043862 171A 1.048384 172A 1.062678 173A 1.068469 174A 1.073167 175A 1.088327 176A 1.097303 177A 1.112258 178A 1.130360 179A 1.139083 180A 1.157904 181A 1.170593 182A 1.188767 183A 1.255454 184A 1.265472 185A 1.296188 186A 1.309764 187A 1.320766 188A 1.327409 189A 1.337142 190A 1.358053 191A 1.385493 192A 1.389157 193A 1.410081 194A 1.417057 195A 1.419388 196A 1.435863 197A 1.444566 198A 1.467757 199A 1.474448 200A 1.485127 201A 1.491313 202A 1.499766 203A 1.522701 204A 1.542962 205A 1.551458 206A 1.552802 207A 1.560103 208A 1.562189 209A 1.575975 210A 1.578909 211A 1.596426 212A 1.603187 213A 1.613727 214A 1.618336 215A 1.619835 216A 1.627906 217A 1.630688 218A 1.636920 219A 1.648144 220A 1.663840 221A 1.684733 222A 1.688215 223A 1.692671 224A 1.705507 225A 1.713201 226A 1.721659 227A 1.733867 228A 1.750878 229A 1.767303 230A 1.770758 231A 1.791287 232A 1.804597 233A 1.819854 234A 1.825005 235A 1.838994 236A 1.842054 237A 1.856089 238A 1.859835 239A 1.877749 240A 1.909964 241A 1.919004 242A 1.929198 243A 1.938374 244A 1.940961 245A 1.952196 246A 1.960329 247A 1.966798 248A 1.979589 249A 1.988571 250A 2.005522 251A 2.029780 252A 2.041604 253A 2.057645 254A 2.079779 255A 2.085221 256A 2.087237 257A 2.099010 258A 2.119424 259A 2.122301 260A 2.138110 261A 2.143820 262A 2.157281 263A 2.180592 264A 2.199912 265A 2.214185 266A 2.242958 267A 2.250949 268A 2.275145 269A 2.292011 270A 2.326872 271A 2.343691 272A 2.356379 273A 2.373973 274A 2.379092 275A 2.402866 276A 2.416992 277A 2.427888 278A 2.444498 279A 2.450319 280A 2.474235 281A 2.524504 282A 2.535610 283A 2.544252 284A 2.564038 285A 2.575904 286A 2.594108 287A 2.599379 288A 2.608225 289A 2.614803 290A 2.640959 291A 2.646870 292A 2.665102 293A 2.688304 294A 2.708631 295A 2.723169 296A 2.734007 297A 2.752928 298A 2.758987 299A 2.817229 300A 2.866204 301A 2.878625 302A 2.902689 303A 2.915362 304A 2.919407 305A 2.940138 306A 2.954609 307A 2.975579 308A 3.012415 309A 3.049701 310A 3.200225 311A 3.361009 312A 3.383750 313A 3.431617 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28346172077363 => Energetics <= Nuclear Repulsion Energy = 1193.0209584854760578 One-Electron Energy = -3417.9678996574775738 Two-Electron Energy = 1539.4424764926652642 DFT Exchange-Correlation Energy = -87.7515284514372240 Empirical Dispersion Energy = -0.0274685900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2834617207735164 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.5674844 -0.2652465 2.3022378 Dipole Y : 0.2678875 0.0145516 0.2824391 Dipole Z : 0.1425347 -1.4568213 -1.3142866 Magnitude : 2.6659745 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:45:15 2023 Module time: user time = 182.81 seconds = 3.05 minutes system time = 4.69 seconds = 0.08 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 8240.97 seconds = 137.35 minutes system time = 177.22 seconds = 2.95 minutes total time = 821 seconds = 13.68 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:45:15 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.503343449451 0.796302060292 0.732570424605 12.000000000000 C -6.932899769254 0.918749597158 1.625621657436 12.000000000000 C -7.662823728330 -3.258247798905 0.232132956586 12.000000000000 N -8.721797658488 -1.101023053824 1.313687852018 14.003074004430 C -5.266373978306 -3.350930136903 -0.635940245818 12.000000000000 H -7.536047206327 2.556238508721 2.791831090152 1.007825032230 H -1.324877370034 2.689339554074 -0.119367179885 1.007825032230 N -2.596865581409 2.554053855845 1.352033031555 14.003074004430 N -3.633744941889 -1.228044229302 -0.662886137663 14.003074004430 H -3.257197925850 4.270517647427 1.802345318162 1.007825032230 H -1.844432392031 -1.691691824424 -0.341162224281 1.007825032230 H -4.446004243378 -5.166184516870 -1.352037569669 1.007825032230 H -10.257904784650 -0.527375426739 0.407662748412 1.007825032230 H -8.876032146261 -4.944472506740 0.142410761826 1.007825032230 N 2.026144550697 -2.356117631223 -1.469000302506 14.003074004430 C 3.530430289215 -4.197460120133 -0.192065951776 12.000000000000 H 1.314743559393 1.421452754447 -4.391548329542 1.007825032230 C 3.063283585561 4.378149300403 -2.682563879749 12.000000000000 C 3.045373672251 0.145737131033 -1.202209839166 12.000000000000 H 2.446933222326 5.741761341818 -4.117200272771 1.007825032230 C 5.273167367422 -3.601002262560 1.527066726233 12.000000000000 H 6.307590187079 -5.055842730916 2.556797039962 1.007825032230 N 5.798717758631 -1.064599487235 2.251900654216 14.003074004430 C 4.783945915722 0.751024752761 0.542486089811 12.000000000000 H 7.646210368985 -0.782410649443 2.590369068613 1.007825032230 N 1.730684040236 2.031651102809 -2.662480084377 14.003074004430 N 5.510560266559 3.294135399683 1.026085043929 14.003074004430 H 1.774836730455 -2.805864141319 -3.297831377213 1.007825032230 H 5.718043679874 6.821925962013 -0.938690911759 1.007825032230 C 4.813354251756 4.968577610921 -0.962461167924 12.000000000000 H 7.349738969775 3.441138950844 1.471480190610 1.007825032230 H 3.058578852876 -6.169773788221 -0.615080697839 1.007825032230 Nuclear repulsion = 1193.020958485476058 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661763 Total Blocks = 4777 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.022395576078 -0.026403380859 -0.027817847998 2 -0.018353813681 -0.014280315037 0.000273185941 3 -0.009823009098 0.016878211200 0.010542080665 4 -0.014271268662 -0.004067184783 -0.020843201246 5 0.003349335622 0.020879990250 0.004587208265 6 -0.002816448349 0.010542160561 0.006888754680 7 0.003049604177 -0.001820735067 -0.003795012160 8 -0.006720994681 0.018453793194 0.013126408366 9 0.017493364289 0.013993242130 0.019336374379 10 0.006213559405 -0.011086840997 -0.004063501851 11 -0.026966298226 0.004214508322 -0.004829246796 12 0.006162065617 -0.016133020863 -0.006161516112 13 0.023807943366 -0.006998732597 0.014233833690 14 -0.003253337825 -0.003694164739 -0.000130841995 15 -0.003897768011 -0.007595811163 -0.019171942660 16 0.005572480792 0.008898964472 0.005754147132 17 0.004650546301 0.007391932903 0.021768075562 18 0.005084040534 -0.004157345339 0.009275393617 19 0.003401668055 -0.000267093305 0.005823134218 20 -0.001805336987 0.002689153330 -0.003822874792 21 -0.005086900291 -0.003099042058 -0.004694942345 22 0.000998236808 -0.000208619290 -0.000089485245 23 0.015409941417 0.002885061259 0.004400951953 24 -0.000405865403 0.002350013598 -0.001018500935 25 -0.014167638251 -0.001858552152 -0.001916193865 26 -0.008830461884 -0.006208015298 -0.029460294629 27 0.015397302390 -0.000517266171 0.005594576762 28 0.001225394378 0.003982604100 0.015132326977 29 0.001256364919 0.000964299998 -0.000148471608 30 -0.003750924420 -0.000869537775 -0.003973685749 31 -0.014189267154 -0.000969233339 -0.003121064210 32 -0.001144214845 -0.003949666229 -0.001654073283 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:45:23 2023 Module time: user time = 78.53 seconds = 1.31 minutes system time = 1.98 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 8320.02 seconds = 138.67 minutes system time = 179.22 seconds = 2.99 minutes total time = 829 seconds = 13.82 minutes Psi4 stopped on: Monday, 04 September 2023 02:45PM Psi4 wall time for execution: 0:00:26.29 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.50334344945087, 0.796302060291758, 0.7325704246051244, -6.932899769254024, 0.9187495971575939, 1.625621657436354, -7.6628237283303635, -3.2582477989047716, 0.2321329565856247, -8.721797658488198, -1.1010230538238563, 1.31368785201798, -5.266373978306194, -3.3509301369033597, -0.6359402458177901, -7.5360472063266055, 2.5562385087211967, 2.791831090152442, -1.324877370034367, 2.6893395540744995, -0.11936717988494765, -2.596865581408736, 2.554053855844807, 1.3520330315547642, -3.633744941888899, -1.2280442293024623, -0.6628861376634813, -3.2571979258499657, 4.270517647426519, 1.802345318162072, -1.8444323920308152, -1.691691824423621, -0.34116222428146864, -4.446004243377529, -5.166184516870279, -1.3520375696694265, -10.257904784650254, -0.5273754267392096, 0.4076627484120522, -8.876032146260691, -4.944472506739694, 0.1424107618258509, 2.026144550697441, -2.3561176312227903, -1.4690003025060245, 3.530430289215109, -4.197460120132763, -0.19206595177552144, 1.3147435593932233, 1.4214527544469602, -4.391548329541568, 3.0632835855610954, 4.378149300402661, -2.682563879748883, 3.0453736722514826, 0.14573713103284572, -1.2022098391663913, 2.446933222325505, 5.741761341818046, -4.117200272771468, 5.273167367422074, -3.6010022625598923, 1.5270667262329432, 6.307590187078826, -5.0558427309157405, 2.5567970399623965, 5.798717758631211, -1.0645994872348559, 2.2519006542164144, 4.7839459157218425, 0.7510247527614743, 0.5424860898112825, 7.646210368984807, -0.7824106494431142, 2.590369068612886, 1.7306840402358712, 2.0316511028087576, -2.6624800843772425, 5.510560266559282, 3.2941353996826743, 1.0260850439294231, 1.7748367304553483, -2.805864141318632, -3.297831377213305, 5.718043679873645, 6.821925962012802, -0.9386909117594104, 4.813354251755718, 4.968577610920611, -0.9624611679237176, 7.349738969774748, 3.4411389508436994, 1.4714801906099044, 3.05857885287587, -6.169773788220973, -0.6150806978389186], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:45:23 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.503343449451 0.796302060292 0.732570424605 12.000000000000 C -6.932899769254 0.918749597158 1.625621657436 12.000000000000 C -7.662823728330 -3.258247798905 0.232132956586 12.000000000000 N -8.721797658488 -1.101023053824 1.313687852018 14.003074004430 C -5.266373978306 -3.350930136903 -0.635940245818 12.000000000000 H -7.536047206327 2.556238508721 2.791831090152 1.007825032230 H -1.324877370034 2.689339554074 -0.119367179885 1.007825032230 N -2.596865581409 2.554053855845 1.352033031555 14.003074004430 N -3.633744941889 -1.228044229302 -0.662886137663 14.003074004430 H -3.257197925850 4.270517647427 1.802345318162 1.007825032230 H -1.844432392031 -1.691691824424 -0.341162224281 1.007825032230 H -4.446004243378 -5.166184516870 -1.352037569669 1.007825032230 H -10.257904784650 -0.527375426739 0.407662748412 1.007825032230 H -8.876032146261 -4.944472506740 0.142410761826 1.007825032230 Gh(N) 2.026144550697 -2.356117631223 -1.469000302506 14.003074004430 Gh(C) 3.530430289215 -4.197460120133 -0.192065951776 12.000000000000 Gh(H) 1.314743559393 1.421452754447 -4.391548329542 1.007825032230 Gh(C) 3.063283585561 4.378149300403 -2.682563879749 12.000000000000 Gh(C) 3.045373672251 0.145737131033 -1.202209839166 12.000000000000 Gh(H) 2.446933222326 5.741761341818 -4.117200272771 1.007825032230 Gh(C) 5.273167367422 -3.601002262560 1.527066726233 12.000000000000 Gh(H) 6.307590187079 -5.055842730916 2.556797039962 1.007825032230 Gh(N) 5.798717758631 -1.064599487235 2.251900654216 14.003074004430 Gh(C) 4.783945915722 0.751024752761 0.542486089811 12.000000000000 Gh(H) 7.646210368985 -0.782410649443 2.590369068613 1.007825032230 Gh(N) 1.730684040236 2.031651102809 -2.662480084377 14.003074004430 Gh(N) 5.510560266559 3.294135399683 1.026085043929 14.003074004430 Gh(H) 1.774836730455 -2.805864141319 -3.297831377213 1.007825032230 Gh(H) 5.718043679874 6.821925962013 -0.938690911759 1.007825032230 Gh(C) 4.813354251756 4.968577610921 -0.962461167924 12.000000000000 Gh(H) 7.349738969775 3.441138950844 1.471480190610 1.007825032230 Gh(H) 3.058578852876 -6.169773788221 -0.615080697839 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02686 B = 0.00910 C = 0.00768 [cm^-1] Rotational constants: A = 805.34027 B = 272.86703 C = 230.13198 [MHz] Nuclear repulsion = 296.411147955708202 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661763 Total Blocks = 4777 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.470 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2529 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7593 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.117 [GiB]. Minimum eigenvalue in the overlap matrix is 9.3105267677E-04. Reciprocal condition number of the overlap matrix is 1.6269993389E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.57543374171661 -3.20575e+02 0.00000e+00 @DF-RKS iter 1: -320.39987265630185 1.75561e-01 3.02259e-03 DIIS/ADIIS @DF-RKS iter 2: -319.25180731028809 1.14807e+00 4.75369e-03 DIIS/ADIIS @DF-RKS iter 3: -320.77205691264339 -1.52025e+00 1.24604e-03 DIIS/ADIIS @DF-RKS iter 4: -320.84813594792917 -7.60790e-02 4.70003e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85528710269602 -7.15115e-03 2.72998e-04 DIIS/ADIIS @DF-RKS iter 6: -320.85884893816427 -3.56184e-03 9.65744e-05 DIIS @DF-RKS iter 7: -320.85929259471243 -4.43657e-04 1.85611e-05 DIIS @DF-RKS iter 8: -320.85930417198261 -1.15773e-05 1.00072e-05 DIIS @DF-RKS iter 9: -320.85930853883667 -4.36685e-06 1.78926e-06 DIIS @DF-RKS iter 10: -320.85930865614131 -1.17305e-07 8.21879e-07 DIIS @DF-RKS iter 11: -320.85930868797652 -3.18352e-08 1.36389e-07 DIIS @DF-RKS iter 12: -320.85930868888852 -9.11996e-10 3.60348e-08 DIIS @DF-RKS iter 13: -320.85930868895895 -7.04290e-11 1.27834e-08 DIIS @DF-RKS iter 14: -320.85930868896628 -7.33280e-12 4.09897e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000801030 ; deviation = 8.010e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338193 2A -14.335443 3A -14.318166 4A -10.239566 5A -10.202758 6A -10.197465 7A -10.180497 8A -0.969159 9A -0.908169 10A -0.877143 11A -0.732514 12A -0.683128 13A -0.617141 14A -0.540945 15A -0.518933 16A -0.514394 17A -0.471980 18A -0.451298 19A -0.419448 20A -0.406350 21A -0.389254 22A -0.363475 23A -0.314540 24A -0.283489 25A -0.220849 26A -0.140555 Virtual: 27A 0.013611 28A 0.023078 29A 0.048784 30A 0.074405 31A 0.087938 32A 0.092454 33A 0.103654 34A 0.107445 35A 0.121659 36A 0.133384 37A 0.137350 38A 0.143683 39A 0.155175 40A 0.169604 41A 0.201570 42A 0.213644 43A 0.220577 44A 0.228712 45A 0.245862 46A 0.257538 47A 0.273277 48A 0.284817 49A 0.290540 50A 0.324491 51A 0.329343 52A 0.338775 53A 0.342634 54A 0.345096 55A 0.399353 56A 0.403382 57A 0.408137 58A 0.413687 59A 0.424002 60A 0.441147 61A 0.448345 62A 0.461294 63A 0.464891 64A 0.469715 65A 0.484176 66A 0.497569 67A 0.501073 68A 0.510441 69A 0.523491 70A 0.528801 71A 0.539754 72A 0.548319 73A 0.549802 74A 0.561141 75A 0.577999 76A 0.595662 77A 0.601783 78A 0.608520 79A 0.617486 80A 0.626086 81A 0.644488 82A 0.646827 83A 0.651642 84A 0.673734 85A 0.685128 86A 0.695648 87A 0.703819 88A 0.711977 89A 0.715957 90A 0.729829 91A 0.733729 92A 0.751629 93A 0.759705 94A 0.776233 95A 0.778786 96A 0.793557 97A 0.803517 98A 0.817753 99A 0.828343 100A 0.842475 101A 0.847164 102A 0.862714 103A 0.865454 104A 0.891779 105A 0.909974 106A 0.917121 107A 0.927424 108A 0.935506 109A 0.966997 110A 0.978682 111A 0.981870 112A 0.990920 113A 1.015925 114A 1.019025 115A 1.024739 116A 1.034385 117A 1.045323 118A 1.047756 119A 1.069871 120A 1.071810 121A 1.085642 122A 1.135328 123A 1.149204 124A 1.165962 125A 1.199984 126A 1.261996 127A 1.296799 128A 1.326107 129A 1.360650 130A 1.389152 131A 1.397656 132A 1.410239 133A 1.429168 134A 1.441291 135A 1.452102 136A 1.470012 137A 1.499666 138A 1.530848 139A 1.552054 140A 1.575222 141A 1.584660 142A 1.597302 143A 1.608778 144A 1.628154 145A 1.641268 146A 1.649511 147A 1.655598 148A 1.664407 149A 1.676017 150A 1.697554 151A 1.713636 152A 1.715822 153A 1.727288 154A 1.736988 155A 1.750876 156A 1.755322 157A 1.759989 158A 1.772121 159A 1.776620 160A 1.790120 161A 1.813581 162A 1.820748 163A 1.823791 164A 1.832636 165A 1.852296 166A 1.866092 167A 1.890856 168A 1.903411 169A 1.920569 170A 1.933856 171A 1.935310 172A 1.954886 173A 1.958369 174A 1.963524 175A 1.973693 176A 1.987119 177A 1.997228 178A 2.002973 179A 2.018146 180A 2.025814 181A 2.029001 182A 2.041578 183A 2.047222 184A 2.060277 185A 2.067693 186A 2.077881 187A 2.083186 188A 2.093469 189A 2.097571 190A 2.120631 191A 2.120902 192A 2.131070 193A 2.143373 194A 2.162826 195A 2.186571 196A 2.199488 197A 2.205505 198A 2.218536 199A 2.232162 200A 2.247151 201A 2.251454 202A 2.255161 203A 2.266890 204A 2.300810 205A 2.307987 206A 2.331985 207A 2.343478 208A 2.346743 209A 2.370180 210A 2.377273 211A 2.389194 212A 2.396391 213A 2.417507 214A 2.431139 215A 2.442202 216A 2.446388 217A 2.457095 218A 2.498696 219A 2.499530 220A 2.503654 221A 2.524979 222A 2.532842 223A 2.560219 224A 2.570490 225A 2.584427 226A 2.593450 227A 2.602474 228A 2.615014 229A 2.645052 230A 2.653502 231A 2.669158 232A 2.694875 233A 2.701687 234A 2.704367 235A 2.717452 236A 2.733337 237A 2.759656 238A 2.767046 239A 2.775676 240A 2.792378 241A 2.808161 242A 2.836193 243A 2.869081 244A 2.892101 245A 2.905901 246A 2.928396 247A 2.929512 248A 2.961520 249A 2.977636 250A 2.997021 251A 3.029148 252A 3.057436 253A 3.091695 254A 3.124746 255A 3.137164 256A 3.166455 257A 3.198990 258A 3.206294 259A 3.227432 260A 3.235485 261A 3.251231 262A 3.377819 263A 3.403374 264A 3.435067 265A 3.526683 266A 3.575633 267A 3.649265 268A 3.677558 269A 3.682860 270A 3.727428 271A 3.762384 272A 3.776301 273A 3.798186 274A 3.805821 275A 3.875205 276A 3.939262 277A 3.945056 278A 4.046556 279A 4.063140 280A 4.157291 281A 4.236235 282A 4.239792 283A 4.312563 284A 4.414797 285A 4.454463 286A 4.504828 287A 4.599709 288A 4.614015 289A 4.704068 290A 4.746579 291A 4.766859 292A 4.785778 293A 5.131018 294A 5.190024 295A 5.439547 296A 5.508644 297A 5.532132 298A 5.681954 299A 5.811829 300A 5.851341 301A 5.911033 302A 5.986171 303A 6.061819 304A 18.111095 305A 18.138101 306A 18.198343 307A 18.608545 308A 18.685045 309A 18.760712 310A 25.227916 311A 25.264865 312A 25.311356 313A 25.349894 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.85930868896628 => Energetics <= Nuclear Repulsion Energy = 296.4111479557082021 One-Electron Energy = -1021.0163734011713359 Two-Electron Energy = 440.2674326079360299 DFT Exchange-Correlation Energy = -36.5139886314392186 Empirical Dispersion Energy = -0.0075272200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8593086889663368 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.7963865 -288.4019989 0.3943876 Dipole Y : 31.0012322 -30.6034802 0.3977520 Dipole Z : -29.5136897 29.0778349 -0.4358547 Magnitude : 0.7097307 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:45:39 2023 Module time: user time = 161.15 seconds = 2.69 minutes system time = 2.95 seconds = 0.05 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 8482.36 seconds = 141.37 minutes system time = 182.23 seconds = 3.04 minutes total time = 845 seconds = 14.08 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:45:39 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.503343449451 0.796302060292 0.732570424605 12.000000000000 C -6.932899769254 0.918749597158 1.625621657436 12.000000000000 C -7.662823728330 -3.258247798905 0.232132956586 12.000000000000 N -8.721797658488 -1.101023053824 1.313687852018 14.003074004430 C -5.266373978306 -3.350930136903 -0.635940245818 12.000000000000 H -7.536047206327 2.556238508721 2.791831090152 1.007825032230 H -1.324877370034 2.689339554074 -0.119367179885 1.007825032230 N -2.596865581409 2.554053855845 1.352033031555 14.003074004430 N -3.633744941889 -1.228044229302 -0.662886137663 14.003074004430 H -3.257197925850 4.270517647427 1.802345318162 1.007825032230 H -1.844432392031 -1.691691824424 -0.341162224281 1.007825032230 H -4.446004243378 -5.166184516870 -1.352037569669 1.007825032230 H -10.257904784650 -0.527375426739 0.407662748412 1.007825032230 H -8.876032146261 -4.944472506740 0.142410761826 1.007825032230 Gh(N) 2.026144550697 -2.356117631223 -1.469000302506 14.003074004430 Gh(C) 3.530430289215 -4.197460120133 -0.192065951776 12.000000000000 Gh(H) 1.314743559393 1.421452754447 -4.391548329542 1.007825032230 Gh(C) 3.063283585561 4.378149300403 -2.682563879749 12.000000000000 Gh(C) 3.045373672251 0.145737131033 -1.202209839166 12.000000000000 Gh(H) 2.446933222326 5.741761341818 -4.117200272771 1.007825032230 Gh(C) 5.273167367422 -3.601002262560 1.527066726233 12.000000000000 Gh(H) 6.307590187079 -5.055842730916 2.556797039962 1.007825032230 Gh(N) 5.798717758631 -1.064599487235 2.251900654216 14.003074004430 Gh(C) 4.783945915722 0.751024752761 0.542486089811 12.000000000000 Gh(H) 7.646210368985 -0.782410649443 2.590369068613 1.007825032230 Gh(N) 1.730684040236 2.031651102809 -2.662480084377 14.003074004430 Gh(N) 5.510560266559 3.294135399683 1.026085043929 14.003074004430 Gh(H) 1.774836730455 -2.805864141319 -3.297831377213 1.007825032230 Gh(H) 5.718043679874 6.821925962013 -0.938690911759 1.007825032230 Gh(C) 4.813354251756 4.968577610921 -0.962461167924 12.000000000000 Gh(H) 7.349738969775 3.441138950844 1.471480190610 1.007825032230 Gh(H) 3.058578852876 -6.169773788221 -0.615080697839 1.007825032230 Nuclear repulsion = 296.411147955708202 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661763 Total Blocks = 4777 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.025945297558 -0.024239600746 -0.027513416414 2 -0.018957331528 -0.012606451454 0.000642676900 3 -0.010949196237 0.015865462747 0.010404285234 4 -0.016320621065 -0.005544308050 -0.020318826437 5 0.005133002580 0.025585522974 0.005043846259 6 -0.002776129895 0.010298306797 0.007605065994 7 0.006797716570 -0.004496648111 -0.005833995397 8 -0.011662556235 0.018817992326 0.013039549003 9 0.012123696936 0.012638306966 0.021719004783 10 0.005174979041 -0.012002648588 -0.003262602495 11 -0.022748271050 0.003804054688 -0.008494250096 12 0.006654495700 -0.016725876247 -0.005957671888 13 0.023847674330 -0.007209445014 0.013353249977 14 -0.003666437757 -0.004043613766 -0.000007404245 15 0.000285088938 -0.000118027459 0.000074386975 16 0.000037704084 -0.000031184474 0.000006582954 17 0.000259041832 0.000048894793 -0.000136476811 18 0.000042215047 0.000019921927 -0.000006434669 19 0.000251299758 -0.000144284327 -0.000231489825 20 0.000009544298 0.000001030381 -0.000010143706 21 0.000008144070 -0.000001662672 0.000015939949 22 -0.000000597309 -0.000002274973 0.000000453518 23 0.000016309223 -0.000010252603 0.000002897261 24 0.000066742623 -0.000026804041 -0.000035677708 25 0.000000164994 0.000000642008 -0.000000314447 26 0.000161807978 0.000123182802 -0.000037117850 27 0.000016963859 0.000029526365 0.000023626557 28 0.000176294130 -0.000043151367 -0.000061002867 29 -0.000003250865 0.000004364309 0.000005050098 30 0.000052837427 0.000005457361 -0.000029211178 31 0.000000769266 -0.000000860092 -0.000000696947 32 0.000006075312 -0.000003814906 -0.000002672069 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:45:47 2023 Module time: user time = 73.71 seconds = 1.23 minutes system time = 1.56 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 8556.43 seconds = 142.61 minutes system time = 183.81 seconds = 3.06 minutes total time = 853 seconds = 14.22 minutes Psi4 stopped on: Monday, 04 September 2023 02:45PM Psi4 wall time for execution: 0:00:23.73 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.50334344945087, 0.796302060291758, 0.7325704246051244, -6.932899769254024, 0.9187495971575939, 1.625621657436354, -7.6628237283303635, -3.2582477989047716, 0.2321329565856247, -8.721797658488198, -1.1010230538238563, 1.31368785201798, -5.266373978306194, -3.3509301369033597, -0.6359402458177901, -7.5360472063266055, 2.5562385087211967, 2.791831090152442, -1.324877370034367, 2.6893395540744995, -0.11936717988494765, -2.596865581408736, 2.554053855844807, 1.3520330315547642, -3.633744941888899, -1.2280442293024623, -0.6628861376634813, -3.2571979258499657, 4.270517647426519, 1.802345318162072, -1.8444323920308152, -1.691691824423621, -0.34116222428146864, -4.446004243377529, -5.166184516870279, -1.3520375696694265, -10.257904784650254, -0.5273754267392096, 0.4076627484120522, -8.876032146260691, -4.944472506739694, 0.1424107618258509, 2.026144550697441, -2.3561176312227903, -1.4690003025060245, 3.530430289215109, -4.197460120132763, -0.19206595177552144, 1.3147435593932233, 1.4214527544469602, -4.391548329541568, 3.0632835855610954, 4.378149300402661, -2.682563879748883, 3.0453736722514826, 0.14573713103284572, -1.2022098391663913, 2.446933222325505, 5.741761341818046, -4.117200272771468, 5.273167367422074, -3.6010022625598923, 1.5270667262329432, 6.307590187078826, -5.0558427309157405, 2.5567970399623965, 5.798717758631211, -1.0645994872348559, 2.2519006542164144, 4.7839459157218425, 0.7510247527614743, 0.5424860898112825, 7.646210368984807, -0.7824106494431142, 2.590369068612886, 1.7306840402358712, 2.0316511028087576, -2.6624800843772425, 5.510560266559282, 3.2941353996826743, 1.0260850439294231, 1.7748367304553483, -2.805864141318632, -3.297831377213305, 5.718043679873645, 6.821925962012802, -0.9386909117594104, 4.813354251755718, 4.968577610920611, -0.9624611679237176, 7.349738969774748, 3.4411389508436994, 1.4714801906099044, 3.05857885287587, -6.169773788220973, -0.6150806978389186], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:45:47 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.503343449451 0.796302060292 0.732570424605 12.000000000000 Gh(C) -6.932899769254 0.918749597158 1.625621657436 12.000000000000 Gh(C) -7.662823728330 -3.258247798905 0.232132956586 12.000000000000 Gh(N) -8.721797658488 -1.101023053824 1.313687852018 14.003074004430 Gh(C) -5.266373978306 -3.350930136903 -0.635940245818 12.000000000000 Gh(H) -7.536047206327 2.556238508721 2.791831090152 1.007825032230 Gh(H) -1.324877370034 2.689339554074 -0.119367179885 1.007825032230 Gh(N) -2.596865581409 2.554053855845 1.352033031555 14.003074004430 Gh(N) -3.633744941889 -1.228044229302 -0.662886137663 14.003074004430 Gh(H) -3.257197925850 4.270517647427 1.802345318162 1.007825032230 Gh(H) -1.844432392031 -1.691691824424 -0.341162224281 1.007825032230 Gh(H) -4.446004243378 -5.166184516870 -1.352037569669 1.007825032230 Gh(H) -10.257904784650 -0.527375426739 0.407662748412 1.007825032230 Gh(H) -8.876032146261 -4.944472506740 0.142410761826 1.007825032230 N 2.026144550697 -2.356117631223 -1.469000302506 14.003074004430 C 3.530430289215 -4.197460120133 -0.192065951776 12.000000000000 H 1.314743559393 1.421452754447 -4.391548329542 1.007825032230 C 3.063283585561 4.378149300403 -2.682563879749 12.000000000000 C 3.045373672251 0.145737131033 -1.202209839166 12.000000000000 H 2.446933222326 5.741761341818 -4.117200272771 1.007825032230 C 5.273167367422 -3.601002262560 1.527066726233 12.000000000000 H 6.307590187079 -5.055842730916 2.556797039962 1.007825032230 N 5.798717758631 -1.064599487235 2.251900654216 14.003074004430 C 4.783945915722 0.751024752761 0.542486089811 12.000000000000 H 7.646210368985 -0.782410649443 2.590369068613 1.007825032230 N 1.730684040236 2.031651102809 -2.662480084377 14.003074004430 N 5.510560266559 3.294135399683 1.026085043929 14.003074004430 H 1.774836730455 -2.805864141319 -3.297831377213 1.007825032230 H 5.718043679874 6.821925962013 -0.938690911759 1.007825032230 C 4.813354251756 4.968577610921 -0.962461167924 12.000000000000 H 7.349738969775 3.441138950844 1.471480190610 1.007825032230 H 3.058578852876 -6.169773788221 -0.615080697839 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02686 B = 0.00910 C = 0.00768 [cm^-1] Rotational constants: A = 805.34027 B = 272.86703 C = 230.13198 [MHz] Nuclear repulsion = 520.040990421082370 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661763 Total Blocks = 4777 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.470 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2529 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7593 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.117 [GiB]. Minimum eigenvalue in the overlap matrix is 9.3105267677E-04. Reciprocal condition number of the overlap matrix is 1.6269993389E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.24573584781905 -4.52246e+02 0.00000e+00 @DF-RKS iter 1: -451.88384432251593 3.61892e-01 3.18058e-03 DIIS/ADIIS @DF-RKS iter 2: -451.69972964147712 1.84115e-01 3.81828e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40408290116795 -7.04353e-01 3.59062e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40863209087411 -4.54919e-03 1.73442e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40993740947789 -1.30532e-03 5.25365e-05 DIIS @DF-RKS iter 6: -452.41000185134556 -6.44419e-05 3.67267e-05 DIIS @DF-RKS iter 7: -452.41007343063256 -7.15793e-05 3.47403e-06 DIIS @DF-RKS iter 8: -452.41007388167378 -4.51041e-07 1.78175e-06 DIIS @DF-RKS iter 9: -452.41007402845918 -1.46785e-07 3.60934e-07 DIIS @DF-RKS iter 10: -452.41007403318883 -4.72966e-09 1.96834e-07 DIIS @DF-RKS iter 11: -452.41007403508132 -1.89249e-09 4.49537e-08 DIIS @DF-RKS iter 12: -452.41007403519126 -1.09935e-10 1.20144e-08 DIIS @DF-RKS iter 13: -452.41007403519689 -5.62750e-12 6.71090e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000205445 ; deviation = 2.054e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.340609 2A -14.340307 3A -14.339792 4A -14.338590 5A -10.229241 6A -10.225677 7A -10.206935 8A -10.205999 9A -10.205633 10A -10.205217 11A -0.979862 12A -0.927828 13A -0.922969 14A -0.875071 15A -0.760045 16A -0.709072 17A -0.696623 18A -0.634577 19A -0.562475 20A -0.550708 21A -0.525098 22A -0.518822 23A -0.482079 24A -0.481164 25A -0.450289 26A -0.440064 27A -0.420018 28A -0.410564 29A -0.368024 30A -0.359728 31A -0.353924 32A -0.341856 33A -0.290562 34A -0.262522 35A -0.180756 36A -0.132917 Virtual: 37A 0.009161 38A 0.038740 39A 0.051242 40A 0.057721 41A 0.062031 42A 0.081784 43A 0.094451 44A 0.103600 45A 0.117250 46A 0.120343 47A 0.123993 48A 0.128676 49A 0.141892 50A 0.162412 51A 0.179334 52A 0.187187 53A 0.202462 54A 0.218417 55A 0.226006 56A 0.233503 57A 0.240837 58A 0.266753 59A 0.284305 60A 0.295413 61A 0.303482 62A 0.305446 63A 0.334387 64A 0.340946 65A 0.375256 66A 0.384487 67A 0.397131 68A 0.404711 69A 0.409369 70A 0.419894 71A 0.435529 72A 0.438988 73A 0.459067 74A 0.462011 75A 0.473995 76A 0.476812 77A 0.491454 78A 0.495464 79A 0.507647 80A 0.512709 81A 0.521272 82A 0.534373 83A 0.542746 84A 0.554758 85A 0.555648 86A 0.558906 87A 0.574890 88A 0.581043 89A 0.589795 90A 0.594878 91A 0.616344 92A 0.626601 93A 0.632514 94A 0.640552 95A 0.656095 96A 0.658060 97A 0.670155 98A 0.676153 99A 0.685700 100A 0.688666 101A 0.699719 102A 0.716378 103A 0.725339 104A 0.733612 105A 0.754589 106A 0.758253 107A 0.763236 108A 0.767502 109A 0.776342 110A 0.800692 111A 0.806856 112A 0.814654 113A 0.840670 114A 0.850086 115A 0.862779 116A 0.868775 117A 0.892001 118A 0.900133 119A 0.920273 120A 0.934732 121A 0.942645 122A 0.966403 123A 0.971943 124A 0.986933 125A 0.997860 126A 1.004686 127A 1.013373 128A 1.019067 129A 1.034269 130A 1.039315 131A 1.048629 132A 1.052717 133A 1.061766 134A 1.070927 135A 1.085442 136A 1.091633 137A 1.135675 138A 1.145076 139A 1.147923 140A 1.173627 141A 1.267761 142A 1.276715 143A 1.319499 144A 1.331470 145A 1.333603 146A 1.392636 147A 1.410463 148A 1.414896 149A 1.424295 150A 1.426423 151A 1.436080 152A 1.451728 153A 1.496780 154A 1.500537 155A 1.542364 156A 1.561195 157A 1.567101 158A 1.570489 159A 1.585628 160A 1.596472 161A 1.613036 162A 1.618080 163A 1.629052 164A 1.630898 165A 1.637710 166A 1.652192 167A 1.661735 168A 1.673980 169A 1.684768 170A 1.696398 171A 1.709479 172A 1.714458 173A 1.731721 174A 1.736704 175A 1.744931 176A 1.757624 177A 1.768681 178A 1.775632 179A 1.783102 180A 1.794310 181A 1.814176 182A 1.832129 183A 1.836605 184A 1.846459 185A 1.863661 186A 1.866153 187A 1.893507 188A 1.919811 189A 1.940340 190A 1.942755 191A 1.950432 192A 1.951176 193A 1.959405 194A 1.964971 195A 1.977760 196A 1.983071 197A 1.998230 198A 1.998954 199A 2.020467 200A 2.041978 201A 2.060736 202A 2.062177 203A 2.086004 204A 2.093628 205A 2.098550 206A 2.100136 207A 2.114926 208A 2.124750 209A 2.136286 210A 2.143769 211A 2.154476 212A 2.173695 213A 2.193782 214A 2.195523 215A 2.216328 216A 2.232659 217A 2.241666 218A 2.250224 219A 2.262136 220A 2.279193 221A 2.298372 222A 2.305819 223A 2.323767 224A 2.351529 225A 2.358055 226A 2.363144 227A 2.374881 228A 2.384385 229A 2.399359 230A 2.400342 231A 2.410919 232A 2.423855 233A 2.435637 234A 2.447850 235A 2.457385 236A 2.469950 237A 2.502754 238A 2.517455 239A 2.538207 240A 2.545643 241A 2.551514 242A 2.581158 243A 2.590938 244A 2.605754 245A 2.612690 246A 2.622299 247A 2.643862 248A 2.646590 249A 2.665856 250A 2.674486 251A 2.698149 252A 2.724582 253A 2.736600 254A 2.751245 255A 2.763841 256A 2.786518 257A 2.791477 258A 2.851543 259A 2.877444 260A 2.891911 261A 2.905351 262A 2.926844 263A 2.931830 264A 2.950434 265A 2.966977 266A 2.976707 267A 3.013069 268A 3.032602 269A 3.052772 270A 3.085029 271A 3.174871 272A 3.223360 273A 3.235169 274A 3.313756 275A 3.375166 276A 3.397726 277A 3.403087 278A 3.599626 279A 3.632091 280A 3.649037 281A 3.660041 282A 3.692807 283A 3.742362 284A 3.769860 285A 3.821442 286A 3.888994 287A 3.903298 288A 4.053856 289A 4.091329 290A 4.165419 291A 4.297408 292A 4.342876 293A 4.438121 294A 4.492824 295A 4.615143 296A 4.746975 297A 4.786863 298A 4.834108 299A 5.139087 300A 5.460330 301A 5.466286 302A 5.723141 303A 5.881295 304A 5.992042 305A 6.044260 306A 6.142282 307A 18.109731 308A 18.152002 309A 18.604409 310A 18.706547 311A 25.249268 312A 25.314561 313A 25.363614 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41007403519689 => Energetics <= Nuclear Repulsion Energy = 520.0409904210823697 One-Electron Energy = -1643.5218870828725812 Two-Electron Energy = 722.2982432715103869 DFT Exchange-Correlation Energy = -51.2155241749170145 Empirical Dispersion Energy = -0.0118964700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4100740351968284 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.9966444 288.1367524 1.1401080 Dipole Y : -30.8020327 30.6180319 -0.1840008 Dipole Z : 29.6908791 -30.5346562 -0.8437771 Magnitude : 1.4302666 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:46:03 2023 Module time: user time = 159.12 seconds = 2.65 minutes system time = 3.46 seconds = 0.06 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 8716.74 seconds = 145.28 minutes system time = 187.32 seconds = 3.12 minutes total time = 869 seconds = 14.48 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:46:03 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.503343449451 0.796302060292 0.732570424605 12.000000000000 Gh(C) -6.932899769254 0.918749597158 1.625621657436 12.000000000000 Gh(C) -7.662823728330 -3.258247798905 0.232132956586 12.000000000000 Gh(N) -8.721797658488 -1.101023053824 1.313687852018 14.003074004430 Gh(C) -5.266373978306 -3.350930136903 -0.635940245818 12.000000000000 Gh(H) -7.536047206327 2.556238508721 2.791831090152 1.007825032230 Gh(H) -1.324877370034 2.689339554074 -0.119367179885 1.007825032230 Gh(N) -2.596865581409 2.554053855845 1.352033031555 14.003074004430 Gh(N) -3.633744941889 -1.228044229302 -0.662886137663 14.003074004430 Gh(H) -3.257197925850 4.270517647427 1.802345318162 1.007825032230 Gh(H) -1.844432392031 -1.691691824424 -0.341162224281 1.007825032230 Gh(H) -4.446004243378 -5.166184516870 -1.352037569669 1.007825032230 Gh(H) -10.257904784650 -0.527375426739 0.407662748412 1.007825032230 Gh(H) -8.876032146261 -4.944472506740 0.142410761826 1.007825032230 N 2.026144550697 -2.356117631223 -1.469000302506 14.003074004430 C 3.530430289215 -4.197460120133 -0.192065951776 12.000000000000 H 1.314743559393 1.421452754447 -4.391548329542 1.007825032230 C 3.063283585561 4.378149300403 -2.682563879749 12.000000000000 C 3.045373672251 0.145737131033 -1.202209839166 12.000000000000 H 2.446933222326 5.741761341818 -4.117200272771 1.007825032230 C 5.273167367422 -3.601002262560 1.527066726233 12.000000000000 H 6.307590187079 -5.055842730916 2.556797039962 1.007825032230 N 5.798717758631 -1.064599487235 2.251900654216 14.003074004430 C 4.783945915722 0.751024752761 0.542486089811 12.000000000000 H 7.646210368985 -0.782410649443 2.590369068613 1.007825032230 N 1.730684040236 2.031651102809 -2.662480084377 14.003074004430 N 5.510560266559 3.294135399683 1.026085043929 14.003074004430 H 1.774836730455 -2.805864141319 -3.297831377213 1.007825032230 H 5.718043679874 6.821925962013 -0.938690911759 1.007825032230 C 4.813354251756 4.968577610921 -0.962461167924 12.000000000000 H 7.349738969775 3.441138950844 1.471480190610 1.007825032230 H 3.058578852876 -6.169773788221 -0.615080697839 1.007825032230 Nuclear repulsion = 520.040990421082370 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661763 Total Blocks = 4777 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000088638789 0.000033123386 -0.000063893593 2 -0.000020792273 0.000000340627 0.000024298262 3 -0.000018466975 -0.000003873482 0.000008787755 4 0.000004306715 -0.000000162471 -0.000001757192 5 -0.000044046978 0.000010812244 -0.000008317088 6 0.000001463296 0.000001118522 -0.000000410538 7 -0.000175785010 0.000247513054 0.000524864213 8 -0.000130250146 -0.000081978690 0.000166736919 9 -0.000200361056 0.000025618554 -0.000108157947 10 -0.000047901821 0.000005412481 0.000023254082 11 -0.000350961335 0.000054799866 0.000939836130 12 -0.000073638529 -0.000033253342 0.000014532463 13 -0.000000282499 -0.000000286747 -0.000000012719 14 -0.000000064009 0.000000071514 -0.000000037124 15 -0.005681564383 -0.007371809589 -0.019298558085 16 0.007601087520 0.006508456921 0.007648767358 17 0.003619666506 0.007205713147 0.021620519526 18 0.007320423903 -0.000965283512 0.008767557176 19 0.007632064504 -0.000125306701 0.006611197682 20 -0.001826555914 0.002433049399 -0.003796139956 21 -0.005849334916 -0.002224805701 -0.004903797034 22 0.000942231413 -0.000104047804 -0.000282351239 23 0.015134686232 0.003161730769 0.001684366477 24 -0.000071342506 0.002664099118 0.001363017825 25 -0.014604507785 -0.001761319520 -0.001300515460 26 -0.010734119526 -0.006617578707 -0.029850225406 27 0.015439242040 -0.001600757849 0.002975678977 28 0.001217716972 0.003996717952 0.014453325854 29 0.001256926550 0.000839333625 -0.000262736390 30 -0.004405493731 -0.001951526037 -0.002755254372 31 -0.014605505343 -0.000727646273 -0.002520565451 32 -0.001237766193 -0.003672172519 -0.001647839223 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:46:11 2023 Module time: user time = 78.83 seconds = 1.31 minutes system time = 1.72 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 8796.05 seconds = 146.60 minutes system time = 189.05 seconds = 3.15 minutes total time = 877 seconds = 14.62 minutes Psi4 stopped on: Monday, 04 September 2023 02:46PM Psi4 wall time for execution: 0:00:24.19 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.262578237115 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.276657233726 -0.014078996610 -8.834703754349 -0.014078996610 -8.834703754349 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.50334345 0.79630206 0.73257042 6.000000 12.000000 -6.93289977 0.91874960 1.62562166 6.000000 12.000000 -7.66282373 -3.25824780 0.23213296 7.000000 14.003074 -8.72179766 -1.10102305 1.31368785 6.000000 12.000000 -5.26637398 -3.35093014 -0.63594025 1.000000 1.007825 -7.53604721 2.55623851 2.79183109 1.000000 1.007825 -1.32487737 2.68933955 -0.11936718 7.000000 14.003074 -2.59686558 2.55405386 1.35203303 7.000000 14.003074 -3.63374494 -1.22804423 -0.66288614 1.000000 1.007825 -3.25719793 4.27051765 1.80234532 1.000000 1.007825 -1.84443239 -1.69169182 -0.34116222 1.000000 1.007825 -4.44600424 -5.16618452 -1.35203757 1.000000 1.007825 -10.25790478 -0.52737543 0.40766275 1.000000 1.007825 -8.87603215 -4.94447251 0.14241076 7.000000 14.003074 2.02614455 -2.35611763 -1.46900030 6.000000 12.000000 3.53043029 -4.19746012 -0.19206595 1.000000 1.007825 1.31474356 1.42145275 -4.39154833 6.000000 12.000000 3.06328359 4.37814930 -2.68256388 6.000000 12.000000 3.04537367 0.14573713 -1.20220984 1.000000 1.007825 2.44693322 5.74176134 -4.11720027 6.000000 12.000000 5.27316737 -3.60100226 1.52706673 1.000000 1.007825 6.30759019 -5.05584273 2.55679704 7.000000 14.003074 5.79871776 -1.06459949 2.25190065 6.000000 12.000000 4.78394592 0.75102475 0.54248609 1.000000 1.007825 7.64621037 -0.78241065 2.59036907 7.000000 14.003074 1.73068404 2.03165110 -2.66248008 7.000000 14.003074 5.51056027 3.29413540 1.02608504 1.000000 1.007825 1.77483673 -2.80586414 -3.29783138 1.000000 1.007825 5.71804368 6.82192596 -0.93869091 6.000000 12.000000 4.81335425 4.96857761 -0.96246117 1.000000 1.007825 7.34973897 3.44113895 1.47148019 1.000000 1.007825 3.05857885 -6.16977379 -0.61508070 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.503343 -2.383067 Y(1) = 0.796302 0.421385 Z(1) = 0.732570 0.387660 X(2) = -6.932900 -3.668733 Y(2) = 0.918750 0.486181 Z(2) = 1.625622 0.860242 X(3) = -7.662824 -4.054992 Y(3) = -3.258248 -1.724190 Z(3) = 0.232133 0.122839 X(4) = -8.721798 -4.615377 Y(4) = -1.101023 -0.582636 Z(4) = 1.313688 0.695174 X(5) = -5.266374 -2.786845 Y(5) = -3.350930 -1.773236 Z(5) = -0.635940 -0.336525 X(6) = -7.536047 -3.987904 Y(6) = 2.556239 1.352703 Z(6) = 2.791831 1.477373 X(7) = -1.324877 -0.701095 Y(7) = 2.689340 1.423137 Z(7) = -0.119367 -0.063166 X(8) = -2.596866 -1.374202 Y(8) = 2.554054 1.351547 Z(8) = 1.352033 0.715465 X(9) = -3.633745 -1.922895 Y(9) = -1.228044 -0.649853 Z(9) = -0.662886 -0.350784 X(10) = -3.257198 -1.723635 Y(10) = 4.270518 2.259861 Z(10) = 1.802345 0.953760 X(11) = -1.844432 -0.976032 Y(11) = -1.691692 -0.895205 Z(11) = -0.341162 -0.180535 X(12) = -4.446004 -2.352724 Y(12) = -5.166185 -2.733827 Z(12) = -1.352038 -0.715467 X(13) = -10.257905 -5.428249 Y(13) = -0.527375 -0.279075 Z(13) = 0.407663 0.215726 X(14) = -8.876032 -4.696994 Y(14) = -4.944473 -2.616502 Z(14) = 0.142411 0.075361 X(15) = 2.026145 1.072190 Y(15) = -2.356118 -1.246804 Z(15) = -1.469000 -0.777361 X(16) = 3.530430 1.868223 Y(16) = -4.197460 -2.221200 Z(16) = -0.192066 -0.101637 X(17) = 1.314744 0.695732 Y(17) = 1.421453 0.752200 Z(17) = -4.391548 -2.323907 X(18) = 3.063284 1.621020 Y(18) = 4.378149 2.316817 Z(18) = -2.682564 -1.419552 X(19) = 3.045374 1.611542 Y(19) = 0.145737 0.077121 Z(19) = -1.202210 -0.636182 X(20) = 2.446933 1.294861 Y(20) = 5.741761 3.038409 Z(20) = -4.117200 -2.178729 X(21) = 5.273167 2.790440 Y(21) = -3.601002 -1.905568 Z(21) = 1.527067 0.808089 X(22) = 6.307590 3.337833 Y(22) = -5.055843 -2.675437 Z(22) = 2.556797 1.352999 X(23) = 5.798718 3.068549 Y(23) = -1.064599 -0.563362 Z(23) = 2.251901 1.191655 X(24) = 4.783946 2.531555 Y(24) = 0.751025 0.397425 Z(24) = 0.542486 0.287071 X(25) = 7.646210 4.046200 Y(25) = -0.782411 -0.414034 Z(25) = 2.590369 1.370764 X(26) = 1.730684 0.915839 Y(26) = 2.031651 1.075103 Z(26) = -2.662480 -1.408924 X(27) = 5.510560 2.916063 Y(27) = 3.294135 1.743181 Z(27) = 1.026085 0.542981 X(28) = 1.774837 0.939203 Y(28) = -2.805864 -1.484799 Z(28) = -3.297831 -1.745137 X(29) = 5.718044 3.025858 Y(29) = 6.821926 3.610008 Z(29) = -0.938691 -0.496734 X(30) = 4.813354 2.547117 Y(30) = 4.968578 2.629258 Z(30) = -0.962461 -0.509313 X(31) = 7.349739 3.889314 Y(31) = 3.441139 1.820972 Z(31) = 1.471480 0.778674 X(32) = 3.058579 1.618530 Y(32) = -6.169774 -3.264904 Z(32) = -0.615081 -0.325487 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.38307 -0.18408 -0.00260 -2.38566 Y(1) 0.42138 0.21648 0.00436 0.42574 Z(1) 0.38766 0.22962 0.00833 0.39599 X(2) -3.66873 0.15090 0.00313 -3.66560 Y(2) 0.48618 0.11886 0.00618 0.49236 Z(2) 0.86024 -0.00142 -0.00063 0.85961 X(3) -4.05499 0.08040 0.00177 -4.05322 Y(3) -1.72419 -0.13902 -0.00408 -1.72827 Z(3) 0.12284 -0.08669 -0.00264 0.12020 X(4) -4.61538 0.11606 0.00251 -4.61286 Y(4) -0.58264 0.03249 0.00354 -0.57909 Z(4) 0.69517 0.17218 0.00454 0.69972 X(5) -2.78685 -0.02688 -0.00031 -2.78716 Y(5) -1.77324 -0.17113 -0.00642 -1.77966 Z(5) -0.33653 -0.03663 -0.00137 -0.33789 X(6) -3.98790 0.02327 0.00112 -3.98679 Y(6) 1.35270 -0.08682 -0.00312 1.34959 Z(6) 1.47737 -0.05681 -0.00070 1.47667 X(7) -0.70109 -0.02697 0.00336 -0.69773 Y(7) 1.42314 0.01689 -0.00117 1.42196 Z(7) -0.06317 0.03758 0.00327 -0.05989 X(8) -1.37420 0.05123 0.00034 -1.37386 Y(8) 1.35155 -0.15172 0.00017 1.35172 Z(8) 0.71547 -0.10582 -0.00347 0.71200 X(9) -1.92290 -0.15256 -0.00213 -1.92503 Y(9) -0.64985 -0.11481 -0.00294 -0.65279 Z(9) -0.35078 -0.15727 -0.00512 -0.35590 X(10) -1.72363 -0.05267 -0.00015 -1.72379 Y(10) 2.25986 0.09114 0.00263 2.26249 Z(10) 0.95376 0.03261 -0.00174 0.95202 X(11) -0.97603 0.21885 0.00723 -0.96880 Y(11) -0.89520 -0.03334 0.00077 -0.89444 Z(11) -0.18054 0.04323 0.00061 -0.17993 X(12) -2.35272 -0.05151 0.00024 -2.35249 Y(12) -2.73383 0.13242 0.00152 -2.73230 Z(12) -0.71547 0.05095 0.00053 -0.71493 X(13) -5.42825 -0.19589 -0.00660 -5.43484 Y(13) -0.27908 0.05755 0.00011 -0.27896 Z(13) 0.21573 -0.11770 -0.00167 0.21405 X(14) -4.69699 0.02668 -0.00054 -4.69753 Y(14) -2.61650 0.03035 -0.00121 -2.61771 Z(14) 0.07536 0.00100 -0.00100 0.07436 X(15) 1.07219 0.03733 -0.00081 1.07138 Y(15) -1.24680 0.05543 0.00115 -1.24565 Z(15) -0.77736 0.15480 0.00182 -0.77554 X(16) 1.86822 -0.04933 -0.00104 1.86719 Y(16) -2.22120 -0.06839 -0.00207 -2.22327 Z(16) -0.10164 -0.05143 -0.00019 -0.10183 X(17) 0.69573 -0.03214 -0.00264 0.69309 Y(17) 0.75220 -0.06114 -0.00131 0.75089 Z(17) -2.32391 -0.18400 -0.00458 -2.32849 X(18) 1.62102 -0.04705 -0.00114 1.61988 Y(18) 2.31682 0.02960 0.00192 2.31874 Z(18) -1.41955 -0.07600 -0.00098 -1.42053 X(19) 1.61154 -0.03487 -0.00262 1.60893 Y(19) 0.07712 0.00097 0.00044 0.07756 Z(19) -0.63618 -0.04314 0.00144 -0.63474 X(20) 1.29486 0.01566 -0.00062 1.29425 Y(20) 3.03841 -0.02166 0.00064 3.03905 Z(20) -2.17873 0.03065 -0.00138 -2.18010 X(21) 2.79044 0.04344 0.00059 2.79103 Y(21) -1.90557 0.02241 -0.00077 -1.90633 Z(21) 0.80809 0.03921 0.00022 0.80831 X(22) 3.33783 -0.00850 0.00190 3.33974 Y(22) -2.67544 0.00145 -0.00168 -2.67712 Z(22) 1.35300 0.00161 0.00009 1.35309 X(23) 3.06855 -0.12435 -0.00135 3.06720 Y(23) -0.56336 -0.02380 -0.00016 -0.56353 Z(23) 1.19165 -0.02819 0.00031 1.19197 X(24) 2.53156 0.00198 -0.00282 2.52874 Y(24) 0.39743 -0.02112 -0.00056 0.39687 Z(24) 0.28707 0.00222 0.00087 0.28794 X(25) 4.04620 0.11785 0.00309 4.04929 Y(25) -0.41403 0.01516 0.00067 -0.41337 Z(25) 1.37076 0.01423 0.00321 1.37397 X(26) 0.91584 0.07852 -0.00043 0.91541 Y(26) 1.07510 0.05507 0.00020 1.07530 Z(26) -1.40892 0.23109 0.00318 -1.40574 X(27) 2.91606 -0.12235 -0.00132 2.91474 Y(27) 1.74318 0.01010 0.00053 1.74371 Z(27) 0.54298 -0.03892 0.00004 0.54302 X(28) 0.93920 -0.00355 -0.00297 0.93623 Y(28) -1.48480 -0.03379 -0.00141 -1.48621 Z(28) -1.74514 -0.12840 -0.00345 -1.74858 X(29) 3.02586 -0.01041 0.00162 3.02748 Y(29) 3.61001 -0.00741 0.00137 3.61138 Z(29) -0.49673 0.00144 -0.00072 -0.49745 X(30) 2.54712 0.03264 0.00026 2.54738 Y(30) 2.62926 0.00936 0.00111 2.63036 Z(30) -0.50931 0.03287 -0.00029 -0.50960 X(31) 3.88931 0.11810 0.00315 3.89247 Y(31) 1.82097 0.00727 0.00132 1.82229 Z(31) 0.77867 0.02375 0.00260 0.78128 X(32) 1.61853 0.01013 -0.00021 1.61832 Y(32) -3.26490 0.03130 -0.00174 -3.26665 Z(32) -0.32549 0.01338 -0.00114 -0.32663 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 10 -773.27665723 4.88e-03 2.80e-02 1.09e-02 o 1.57e-02 4.78e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3856647861 0.4257441569 0.3959895757 C -3.6656040448 0.4923596814 0.8596121414 C -4.0532211598 -1.7282675581 0.1201974999 N -4.6128637261 -0.5790913569 0.6997183595 C -2.7871575097 -1.7796580981 -0.3378944957 H -3.9867885871 1.3495873656 1.4766738279 H -0.6977329298 1.4219646941 -0.0598941923 N -1.3738575534 1.3517183706 0.7119987761 N -1.9250263061 -0.6527880331 -0.3559004554 H -1.7237869805 2.2624893296 0.9520157531 H -0.9688047191 -0.8944366801 -0.1799258341 H -2.3524850968 -2.7323049862 -0.7149331598 H -5.4348447760 -0.2789611197 0.2140521513 H -4.6975318209 -2.6177072736 0.0743620151 N 1.0713751688 -1.2456526061 -0.7755370554 C 1.8671876513 -2.2232655788 -0.1018253839 H 0.6930910263 0.7508859213 -2.3284875073 C 1.6198758824 2.3187360746 -1.4205333331 C 1.6089253321 0.0775604829 -0.6347407244 H 1.2942452582 3.0390478087 -2.1801048907 C 2.7910280779 -1.9063342202 0.8083058974 H 3.3397367842 -2.6771196401 1.3530894216 N 3.0672022003 -0.5635257219 1.1919674043 C 2.5287369799 0.3968671268 0.2879382147 H 4.0492857857 -0.4133668643 1.3739729770 N 0.9154115476 1.0752997816 -1.4057438456 N 2.9147397430 1.7437131964 0.5430244893 H 0.9362318615 -1.4862103876 -1.7485842542 H 3.0274779938 3.6113786191 -0.4974547846 C 2.5473759530 2.6303631295 -0.5096036475 H 3.8924689254 1.8222902779 0.7812785147 H 1.6183233662 -3.2666475093 -0.3266303597 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.385664786111 0.425744156939 0.395989575663 C -3.665604044770 0.492359681353 0.859612141352 C -4.053221159753 -1.728267558117 0.120197499943 N -4.612863726145 -0.579091356880 0.699718359542 C -2.787157509692 -1.779658098082 -0.337894495748 H -3.986788587084 1.349587365615 1.476673827915 H -0.697732929768 1.421964694137 -0.059894192345 N -1.373857553438 1.351718370638 0.711998776090 N -1.925026306064 -0.652788033066 -0.355900455432 H -1.723786980527 2.262489329585 0.952015753103 H -0.968804719143 -0.894436680129 -0.179925834108 H -2.352485096784 -2.732304986225 -0.714933159790 H -5.434844776023 -0.278961119731 0.214052151337 H -4.697531820943 -2.617707273606 0.074362015149 N 1.071375168805 -1.245652606055 -0.775537055380 C 1.867187651280 -2.223265578811 -0.101825383869 H 0.693091026297 0.750885921341 -2.328487507288 C 1.619875882396 2.318736074602 -1.420533333098 C 1.608925332108 0.077560482872 -0.634740724408 H 1.294245258182 3.039047808652 -2.180104890693 C 2.791028077887 -1.906334220193 0.808305897391 H 3.339736784203 -2.677119640075 1.353089421621 N 3.067202200321 -0.563525721940 1.191967404289 C 2.528736979874 0.396867126756 0.287938214660 H 4.049285785712 -0.413366864336 1.373972977014 N 0.915411547632 1.075299781574 -1.405743845581 N 2.914739743015 1.743713196407 0.543024489338 H 0.936231861492 -1.486210387608 -1.748584254215 H 3.027477993811 3.611378619065 -0.497454784569 C 2.547375953033 2.630363129512 -0.509603647453 H 3.892468925447 1.822290277935 0.781278514675 H 1.618323366223 -3.266647509330 -0.326630359652 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.508253072899263, 0.8045398561290811, 0.7483118465397876, -6.926987728985363, 0.9304249529747735, 1.624431521273479, -7.659477917842942, -3.2659523563551764, 0.22714035585645645, -8.717049096472548, -1.0943240661235214, 1.3222760644884273, -5.266964361831332, -3.3630664023287298, -0.6385280562630069, -7.533938549689166, 2.550350503390821, 2.7905091113914438, -1.3185241459744024, 2.687123831989274, -0.11318362003824764, -2.596214511389235, 2.5543775192556715, 1.345482688471288, -3.637772502763258, -1.2335906004719526, -0.6725543886914546, -3.2574852918253163, 4.275485194685724, 1.7990490404866735, -1.8307755882308179, -1.6902403620082094, -0.3400105493579488, -4.445552547142541, -5.16330811518764, -1.351027870011741, -10.270368161058752, -0.5271601159421591, 0.4044999425911663, -8.877048607206012, -4.946749823735145, 0.1405238427690532], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:46:12 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.508253072899 0.804539856129 0.748311846540 12.000000000000 C -6.926987728985 0.930424952975 1.624431521273 12.000000000000 C -7.659477917843 -3.265952356355 0.227140355856 12.000000000000 N -8.717049096473 -1.094324066124 1.322276064488 14.003074004430 C -5.266964361831 -3.363066402329 -0.638528056263 12.000000000000 H -7.533938549689 2.550350503391 2.790509111391 1.007825032230 H -1.318524145974 2.687123831989 -0.113183620038 1.007825032230 N -2.596214511389 2.554377519256 1.345482688471 14.003074004430 N -3.637772502763 -1.233590600472 -0.672554388691 14.003074004430 H -3.257485291825 4.275485194686 1.799049040487 1.007825032230 H -1.830775588231 -1.690240362008 -0.340010549358 1.007825032230 H -4.445552547143 -5.163308115188 -1.351027870012 1.007825032230 H -10.270368161059 -0.527160115942 0.404499942591 1.007825032230 H -8.877048607206 -4.946749823735 0.140523842769 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12375 B = 0.01664 C = 0.01477 [cm^-1] Rotational constants: A = 3709.84467 B = 498.79438 C = 442.71587 [MHz] Nuclear repulsion = 296.071351145253743 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295495 Total Blocks = 2213 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.674 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4786 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0515 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.914 [GiB]. Minimum eigenvalue in the overlap matrix is 1.4273748118E-03. Reciprocal condition number of the overlap matrix is 2.5406442921E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.55408208396102 -3.20554e+02 0.00000e+00 @DF-RKS iter 1: -320.40279074480401 1.51291e-01 7.09242e-03 DIIS/ADIIS @DF-RKS iter 2: -320.22291150235549 1.79879e-01 8.54307e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85383030074286 -6.30919e-01 8.66184e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85624481419376 -2.41451e-03 6.73611e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86014300655808 -3.89819e-03 1.67437e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86036948269214 -2.26476e-04 6.60259e-05 DIIS @DF-RKS iter 7: -320.86040463721133 -3.51545e-05 4.79180e-06 DIIS @DF-RKS iter 8: -320.86040476563733 -1.28426e-07 3.05364e-06 DIIS @DF-RKS iter 9: -320.86040484064080 -7.50035e-08 6.75474e-07 DIIS @DF-RKS iter 10: -320.86040484409784 -3.45705e-09 2.14775e-07 DIIS @DF-RKS iter 11: -320.86040484445539 -3.57545e-10 7.30277e-08 DIIS @DF-RKS iter 12: -320.86040484449961 -4.42242e-11 1.96162e-08 DIIS @DF-RKS iter 13: -320.86040484450223 -2.61480e-12 6.60001e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 51.9999854939 ; deviation = -1.451e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.337065 2A -14.334594 3A -14.318362 4A -10.238382 5A -10.201645 6A -10.196364 7A -10.179184 8A -0.965212 9A -0.904788 10A -0.875061 11A -0.732626 12A -0.682414 13A -0.614577 14A -0.538689 15A -0.517105 16A -0.512577 17A -0.470304 18A -0.450544 19A -0.421247 20A -0.404727 21A -0.386711 22A -0.362356 23A -0.313558 24A -0.282686 25A -0.220378 26A -0.140698 Virtual: 27A 0.025080 28A 0.050106 29A 0.063989 30A 0.088514 31A 0.103082 32A 0.110223 33A 0.115229 34A 0.143336 35A 0.145031 36A 0.215172 37A 0.242747 38A 0.268945 39A 0.326406 40A 0.339814 41A 0.407176 42A 0.422242 43A 0.443523 44A 0.468962 45A 0.485868 46A 0.492914 47A 0.522819 48A 0.531837 49A 0.543421 50A 0.570745 51A 0.587235 52A 0.599022 53A 0.605513 54A 0.617071 55A 0.636163 56A 0.663557 57A 0.669245 58A 0.691456 59A 0.702008 60A 0.762872 61A 0.773549 62A 0.796469 63A 0.827047 64A 0.831070 65A 0.847760 66A 0.879076 67A 0.894314 68A 0.907297 69A 0.956928 70A 0.977839 71A 1.015503 72A 1.028333 73A 1.033208 74A 1.054845 75A 1.071305 76A 1.134756 77A 1.159861 78A 1.241569 79A 1.285308 80A 1.318485 81A 1.356286 82A 1.396641 83A 1.437493 84A 1.451701 85A 1.463320 86A 1.493713 87A 1.532312 88A 1.550402 89A 1.568923 90A 1.590459 91A 1.603407 92A 1.625142 93A 1.655762 94A 1.660667 95A 1.696933 96A 1.729654 97A 1.746681 98A 1.759010 99A 1.808672 100A 1.814257 101A 1.832974 102A 1.874516 103A 1.928745 104A 1.937902 105A 1.964218 106A 1.999661 107A 2.020796 108A 2.031171 109A 2.046419 110A 2.091066 111A 2.105239 112A 2.150769 113A 2.168320 114A 2.235657 115A 2.299154 116A 2.350857 117A 2.410729 118A 2.441095 119A 2.504663 120A 2.527111 121A 2.572055 122A 2.589587 123A 2.607263 124A 2.635966 125A 2.695935 126A 2.717863 127A 2.772841 128A 2.831669 129A 2.855856 130A 2.914526 131A 2.996985 132A 3.155938 133A 3.392332 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86040484450223 => Energetics <= Nuclear Repulsion Energy = 296.0713511452537432 One-Electron Energy = -1020.4074027413005297 Two-Electron Energy = 439.9934391587656251 DFT Exchange-Correlation Energy = -36.5102699072210655 Empirical Dispersion Energy = -0.0075225000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8604048445022272 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.7993980 -288.3610442 0.4383538 Dipole Y : 31.0021497 -30.5935826 0.4085671 Dipole Z : -29.5057665 29.0649245 -0.4408421 Magnitude : 0.7439240 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:46:16 2023 Module time: user time = 40.30 seconds = 0.67 minutes system time = 0.45 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 8841.49 seconds = 147.36 minutes system time = 189.69 seconds = 3.16 minutes total time = 882 seconds = 14.70 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:46:16 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.508253072899 0.804539856129 0.748311846540 12.000000000000 C -6.926987728985 0.930424952975 1.624431521273 12.000000000000 C -7.659477917843 -3.265952356355 0.227140355856 12.000000000000 N -8.717049096473 -1.094324066124 1.322276064488 14.003074004430 C -5.266964361831 -3.363066402329 -0.638528056263 12.000000000000 H -7.533938549689 2.550350503391 2.790509111391 1.007825032230 H -1.318524145974 2.687123831989 -0.113183620038 1.007825032230 N -2.596214511389 2.554377519256 1.345482688471 14.003074004430 N -3.637772502763 -1.233590600472 -0.672554388691 14.003074004430 H -3.257485291825 4.275485194686 1.799049040487 1.007825032230 H -1.830775588231 -1.690240362008 -0.340010549358 1.007825032230 H -4.445552547143 -5.163308115188 -1.351027870012 1.007825032230 H -10.270368161059 -0.527160115942 0.404499942591 1.007825032230 H -8.877048607206 -4.946749823735 0.140523842769 1.007825032230 Nuclear repulsion = 296.071351145253743 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295495 Total Blocks = 2213 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.016915721589 -0.015147098938 -0.017507148092 2 -0.012211238449 -0.008161289693 -0.000017254131 3 -0.007230018540 0.010703248659 0.007024937242 4 -0.011727422588 -0.002977877847 -0.013639900670 5 0.003281883722 0.019381432793 0.003639318548 6 -0.001776577417 0.006696566195 0.005445668519 7 0.006060500544 -0.004066981715 -0.003992934063 8 -0.009424411576 0.014510526939 0.008584530394 9 0.008350631588 0.008352756774 0.015283022961 10 0.003802840843 -0.009771306120 -0.002620300131 11 -0.014369269564 0.002305119333 -0.006630010677 12 0.005357415302 -0.012878175767 -0.004469690241 13 0.016105584328 -0.005195104382 0.009075786453 14 -0.003135374519 -0.003745121028 -0.000166770752 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:46:17 2023 Module time: user time = 13.46 seconds = 0.22 minutes system time = 0.29 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 8855.51 seconds = 147.59 minutes system time = 190.00 seconds = 3.17 minutes total time = 883 seconds = 14.72 minutes Psi4 stopped on: Monday, 04 September 2023 02:46PM Psi4 wall time for execution: 0:00:05.10 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0246056466574225, -2.3539422729060657, -1.4655526348122798, 3.5284732857558327, -4.201363048110626, -0.1924220881327292, 1.3097522197139861, 1.418968742796255, -4.400203675324437, 3.0611217749630715, 4.381776138217188, -2.68441895163837, 3.0404282339949544, 0.14656807078602213, -1.1994861298054746, 2.445769077136529, 5.7429680405251275, -4.119801168181118, 5.2742786756688345, -3.6024495797532095, 1.5274767716621045, 6.31118785326001, -5.059022924825194, 2.5569684301186704, 5.796172130008687, -1.0649092791168673, 2.252491944578639, 4.778620335278453, 0.7499701777654308, 0.5441243667602469, 7.652041138705176, -0.7811501629343185, 2.596432630335694, 1.729877117106541, 2.032022089940344, -2.6564708706956375, 5.508059841286413, 3.2951403825558745, 1.0261675642654866, 1.7692218081466782, -2.8085305973903307, -3.3043453477540092, 5.721104259153788, 6.824516525366891, -0.9400533026338943, 4.8138428898100285, 4.970665925279374, -0.9630113262198411, 7.35570022095047, 3.4436295463812923, 1.476402420439957, 3.058187944590998, -6.173069141043046, -0.6172419240028988], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:46:17 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.024605646657 -2.353942272906 -1.465552634812 14.003074004430 C 3.528473285756 -4.201363048111 -0.192422088133 12.000000000000 H 1.309752219714 1.418968742796 -4.400203675324 1.007825032230 C 3.061121774963 4.381776138217 -2.684418951638 12.000000000000 C 3.040428233995 0.146568070786 -1.199486129805 12.000000000000 H 2.445769077137 5.742968040525 -4.119801168181 1.007825032230 C 5.274278675669 -3.602449579753 1.527476771662 12.000000000000 H 6.311187853260 -5.059022924825 2.556968430119 1.007825032230 N 5.796172130009 -1.064909279117 2.252491944579 14.003074004430 C 4.778620335278 0.749970177765 0.544124366760 12.000000000000 H 7.652041138705 -0.781150162934 2.596432630336 1.007825032230 N 1.729877117107 2.032022089940 -2.656470870696 14.003074004430 N 5.508059841286 3.295140382556 1.026167564265 14.003074004430 H 1.769221808147 -2.808530597390 -3.304345347754 1.007825032230 H 5.721104259154 6.824516525367 -0.940053302634 1.007825032230 C 4.813842889810 4.970665925279 -0.963011326220 12.000000000000 H 7.355700220950 3.443629546381 1.476402420440 1.007825032230 H 3.058187944591 -6.173069141043 -0.617241924003 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03462 B = 0.02115 C = 0.01531 [cm^-1] Rotational constants: A = 1037.98890 B = 634.17112 C = 459.04492 [MHz] Nuclear repulsion = 519.810136861635101 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375874 Total Blocks = 2753 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.169 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4269 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6296 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.419 [GiB]. Minimum eigenvalue in the overlap matrix is 9.6061626516E-04. Reciprocal condition number of the overlap matrix is 1.7114890688E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.23271847846479 -4.52233e+02 0.00000e+00 @DF-RKS iter 1: -451.88028067727942 3.52438e-01 5.52700e-03 DIIS/ADIIS @DF-RKS iter 2: -451.71154233278446 1.68738e-01 6.56202e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39983147181198 -6.88289e-01 6.02813e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40426304551346 -4.43157e-03 2.77303e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40541794905425 -1.15490e-03 7.03632e-05 DIIS @DF-RKS iter 6: -452.40548874045601 -7.07914e-05 1.61164e-05 DIIS @DF-RKS iter 7: -452.40549143015073 -2.68969e-06 9.37578e-06 DIIS @DF-RKS iter 8: -452.40549278309010 -1.35294e-06 3.56265e-06 DIIS @DF-RKS iter 9: -452.40549299580562 -2.12716e-07 6.79743e-07 DIIS @DF-RKS iter 10: -452.40549300305190 -7.24629e-09 2.58385e-07 DIIS @DF-RKS iter 11: -452.40549300398203 -9.30129e-10 1.44506e-07 DIIS @DF-RKS iter 12: -452.40549300434225 -3.60217e-10 2.39842e-08 DIIS @DF-RKS iter 13: -452.40549300435163 -9.37916e-12 9.41931e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999549441 ; deviation = -4.506e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338175 2A -14.337423 3A -14.336563 4A -14.335249 5A -10.226196 6A -10.223821 7A -10.205184 8A -10.204479 9A -10.204109 10A -10.203703 11A -0.976890 12A -0.924349 13A -0.919797 14A -0.871364 15A -0.757939 16A -0.706290 17A -0.693294 18A -0.632253 19A -0.559325 20A -0.548324 21A -0.522593 22A -0.514868 23A -0.478829 24A -0.478419 25A -0.447472 26A -0.437665 27A -0.418403 28A -0.408395 29A -0.365463 30A -0.357944 31A -0.351467 32A -0.339133 33A -0.287814 34A -0.260595 35A -0.178188 36A -0.129022 Virtual: 37A 0.010969 38A 0.042423 39A 0.053428 40A 0.059274 41A 0.064276 42A 0.095689 43A 0.107505 44A 0.122304 45A 0.123971 46A 0.129100 47A 0.162677 48A 0.180630 49A 0.220544 50A 0.229155 51A 0.238018 52A 0.292226 53A 0.296665 54A 0.335714 55A 0.374176 56A 0.397096 57A 0.420945 58A 0.434992 59A 0.461128 60A 0.463310 61A 0.464833 62A 0.482414 63A 0.489169 64A 0.492584 65A 0.510605 66A 0.544675 67A 0.551736 68A 0.560309 69A 0.564496 70A 0.576545 71A 0.580646 72A 0.585954 73A 0.602060 74A 0.632075 75A 0.642383 76A 0.650011 77A 0.663903 78A 0.674918 79A 0.679792 80A 0.695215 81A 0.740293 82A 0.741873 83A 0.761953 84A 0.768264 85A 0.775238 86A 0.826631 87A 0.840322 88A 0.850282 89A 0.890001 90A 0.892979 91A 0.933921 92A 0.943618 93A 0.977558 94A 0.986202 95A 1.012075 96A 1.014468 97A 1.030168 98A 1.037599 99A 1.041689 100A 1.055246 101A 1.058013 102A 1.077526 103A 1.126153 104A 1.146061 105A 1.171286 106A 1.261637 107A 1.270297 108A 1.324736 109A 1.331827 110A 1.346122 111A 1.401941 112A 1.414404 113A 1.418876 114A 1.427684 115A 1.447973 116A 1.494796 117A 1.505192 118A 1.545089 119A 1.562541 120A 1.565882 121A 1.581852 122A 1.584508 123A 1.614905 124A 1.626800 125A 1.630039 126A 1.632634 127A 1.635276 128A 1.659867 129A 1.687434 130A 1.697193 131A 1.711871 132A 1.735076 133A 1.770196 134A 1.781352 135A 1.822862 136A 1.837807 137A 1.846192 138A 1.851260 139A 1.916786 140A 1.941404 141A 1.948697 142A 1.953778 143A 1.976477 144A 1.977751 145A 1.989642 146A 2.049600 147A 2.056992 148A 2.086826 149A 2.096408 150A 2.128997 151A 2.134537 152A 2.187997 153A 2.205152 154A 2.226294 155A 2.267165 156A 2.349526 157A 2.370764 158A 2.381134 159A 2.411421 160A 2.431044 161A 2.440887 162A 2.461051 163A 2.534519 164A 2.539928 165A 2.563340 166A 2.592119 167A 2.615684 168A 2.620942 169A 2.686690 170A 2.712542 171A 2.727238 172A 2.755089 173A 2.874833 174A 2.902187 175A 2.922918 176A 2.924476 177A 2.942263 178A 3.015602 179A 3.374245 180A 3.395272 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40549300435163 => Energetics <= Nuclear Repulsion Energy = 519.8101368616351010 One-Electron Energy = -1643.2407220014601990 Two-Electron Energy = 722.2520784498718740 DFT Exchange-Correlation Energy = -51.2150931643984393 Empirical Dispersion Energy = -0.0118931500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4054930043516833 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.0322385 288.0145588 0.9823204 Dipole Y : -30.8344799 30.6374926 -0.1969873 Dipole Z : 29.6145447 -30.4618141 -0.8472693 Magnitude : 1.3121062 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:46:23 2023 Module time: user time = 57.73 seconds = 0.96 minutes system time = 0.78 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 8914.46 seconds = 148.57 minutes system time = 190.82 seconds = 3.18 minutes total time = 889 seconds = 14.82 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:46:23 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.024605646657 -2.353942272906 -1.465552634812 14.003074004430 C 3.528473285756 -4.201363048111 -0.192422088133 12.000000000000 H 1.309752219714 1.418968742796 -4.400203675324 1.007825032230 C 3.061121774963 4.381776138217 -2.684418951638 12.000000000000 C 3.040428233995 0.146568070786 -1.199486129805 12.000000000000 H 2.445769077137 5.742968040525 -4.119801168181 1.007825032230 C 5.274278675669 -3.602449579753 1.527476771662 12.000000000000 H 6.311187853260 -5.059022924825 2.556968430119 1.007825032230 N 5.796172130009 -1.064909279117 2.252491944579 14.003074004430 C 4.778620335278 0.749970177765 0.544124366760 12.000000000000 H 7.652041138705 -0.781150162934 2.596432630336 1.007825032230 N 1.729877117107 2.032022089940 -2.656470870696 14.003074004430 N 5.508059841286 3.295140382556 1.026167564265 14.003074004430 H 1.769221808147 -2.808530597390 -3.304345347754 1.007825032230 H 5.721104259154 6.824516525367 -0.940053302634 1.007825032230 C 4.813842889810 4.970665925279 -0.963011326220 12.000000000000 H 7.355700220950 3.443629546381 1.476402420440 1.007825032230 H 3.058187944591 -6.173069141043 -0.617241924003 1.007825032230 Nuclear repulsion = 519.810136861635101 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375874 Total Blocks = 2753 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004710076102 -0.003803597546 -0.013736564202 2 0.006625287473 0.004079418275 0.006855759443 3 0.001449024712 0.005099192462 0.015043577016 4 0.006650065279 0.000559615227 0.006756963778 5 0.007953545784 0.000215497700 0.005628216766 6 -0.001672092369 0.002216234658 -0.003435119052 7 -0.005105888629 -0.000880527853 -0.004080470581 8 0.001347601347 -0.000747219731 -0.000015274485 9 0.010881216015 0.003096830714 -0.000311150187 10 -0.001342177107 0.001746524998 0.001514733380 11 -0.010459880443 -0.001290458649 -0.000103383792 12 -0.008543301129 -0.005872286998 -0.020265613635 13 0.011120317107 -0.002500914947 0.001165220372 14 -0.000103011738 0.002555741366 0.009928950512 15 0.001462277627 0.001293438018 -0.000338124655 16 -0.003931922806 -0.002239069932 -0.001946663226 17 -0.010450637620 -0.000069553413 -0.001123126050 18 -0.001160501492 -0.003483018896 -0.001541921965 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:46:25 2023 Module time: user time = 22.87 seconds = 0.38 minutes system time = 0.50 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 8937.78 seconds = 148.96 minutes system time = 191.33 seconds = 3.19 minutes total time = 891 seconds = 14.85 minutes Psi4 stopped on: Monday, 04 September 2023 02:46PM Psi4 wall time for execution: 0:00:07.87 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.508253072899263, 0.8045398561290811, 0.7483118465397876, -6.926987728985363, 0.9304249529747735, 1.624431521273479, -7.659477917842942, -3.2659523563551764, 0.22714035585645645, -8.717049096472548, -1.0943240661235214, 1.3222760644884273, -5.266964361831332, -3.3630664023287298, -0.6385280562630069, -7.533938549689166, 2.550350503390821, 2.7905091113914438, -1.3185241459744024, 2.687123831989274, -0.11318362003824764, -2.596214511389235, 2.5543775192556715, 1.345482688471288, -3.637772502763258, -1.2335906004719526, -0.6725543886914546, -3.2574852918253163, 4.275485194685724, 1.7990490404866735, -1.8307755882308179, -1.6902403620082094, -0.3400105493579488, -4.445552547142541, -5.16330811518764, -1.351027870011741, -10.270368161058752, -0.5271601159421591, 0.4044999425911663, -8.877048607206012, -4.946749823735145, 0.1405238427690532, 2.0246056466574225, -2.3539422729060657, -1.4655526348122798, 3.5284732857558327, -4.201363048110626, -0.1924220881327292, 1.3097522197139861, 1.418968742796255, -4.400203675324437, 3.0611217749630715, 4.381776138217188, -2.68441895163837, 3.0404282339949544, 0.14656807078602213, -1.1994861298054746, 2.445769077136529, 5.7429680405251275, -4.119801168181118, 5.2742786756688345, -3.6024495797532095, 1.5274767716621045, 6.31118785326001, -5.059022924825194, 2.5569684301186704, 5.796172130008687, -1.0649092791168673, 2.252491944578639, 4.778620335278453, 0.7499701777654308, 0.5441243667602469, 7.652041138705176, -0.7811501629343185, 2.596432630335694, 1.729877117106541, 2.032022089940344, -2.6564708706956375, 5.508059841286413, 3.2951403825558745, 1.0261675642654866, 1.7692218081466782, -2.8085305973903307, -3.3043453477540092, 5.721104259153788, 6.824516525366891, -0.9400533026338943, 4.8138428898100285, 4.970665925279374, -0.9630113262198411, 7.35570022095047, 3.4436295463812923, 1.476402420439957, 3.058187944590998, -6.173069141043046, -0.6172419240028988], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:46:25 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.508253072899 0.804539856129 0.748311846540 12.000000000000 C -6.926987728985 0.930424952975 1.624431521273 12.000000000000 C -7.659477917843 -3.265952356355 0.227140355856 12.000000000000 N -8.717049096473 -1.094324066124 1.322276064488 14.003074004430 C -5.266964361831 -3.363066402329 -0.638528056263 12.000000000000 H -7.533938549689 2.550350503391 2.790509111391 1.007825032230 H -1.318524145974 2.687123831989 -0.113183620038 1.007825032230 N -2.596214511389 2.554377519256 1.345482688471 14.003074004430 N -3.637772502763 -1.233590600472 -0.672554388691 14.003074004430 H -3.257485291825 4.275485194686 1.799049040487 1.007825032230 H -1.830775588231 -1.690240362008 -0.340010549358 1.007825032230 H -4.445552547143 -5.163308115188 -1.351027870012 1.007825032230 H -10.270368161059 -0.527160115942 0.404499942591 1.007825032230 H -8.877048607206 -4.946749823735 0.140523842769 1.007825032230 N 2.024605646657 -2.353942272906 -1.465552634812 14.003074004430 C 3.528473285756 -4.201363048111 -0.192422088133 12.000000000000 H 1.309752219714 1.418968742796 -4.400203675324 1.007825032230 C 3.061121774963 4.381776138217 -2.684418951638 12.000000000000 C 3.040428233995 0.146568070786 -1.199486129805 12.000000000000 H 2.445769077137 5.742968040525 -4.119801168181 1.007825032230 C 5.274278675669 -3.602449579753 1.527476771662 12.000000000000 H 6.311187853260 -5.059022924825 2.556968430119 1.007825032230 N 5.796172130009 -1.064909279117 2.252491944579 14.003074004430 C 4.778620335278 0.749970177765 0.544124366760 12.000000000000 H 7.652041138705 -0.781150162934 2.596432630336 1.007825032230 N 1.729877117107 2.032022089940 -2.656470870696 14.003074004430 N 5.508059841286 3.295140382556 1.026167564265 14.003074004430 H 1.769221808147 -2.808530597390 -3.304345347754 1.007825032230 H 5.721104259154 6.824516525367 -0.940053302634 1.007825032230 C 4.813842889810 4.970665925279 -0.963011326220 12.000000000000 H 7.355700220950 3.443629546381 1.476402420440 1.007825032230 H 3.058187944591 -6.173069141043 -0.617241924003 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02682 B = 0.00911 C = 0.00768 [cm^-1] Rotational constants: A = 804.09707 B = 272.99217 C = 230.14263 [MHz] Nuclear repulsion = 1192.512107613078570 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661781 Total Blocks = 4773 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.471 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2530 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7491 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.117 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2700809394E-04. Reciprocal condition number of the overlap matrix is 1.6221029950E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.86736719791975 -7.72867e+02 0.00000e+00 @DF-RKS iter 1: -772.33133989005432 5.36027e-01 4.32898e-03 DIIS/ADIIS @DF-RKS iter 2: -771.81655582726228 5.14784e-01 5.37645e-03 DIIS/ADIIS @DF-RKS iter 3: -773.25277958064351 -1.43622e+00 8.02891e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27105121822967 -1.82716e-02 5.52735e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28438636370015 -1.33351e-02 2.15786e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28663136354010 -2.24500e-03 6.10366e-05 DIIS @DF-RKS iter 7: -773.28680074346255 -1.69380e-04 1.19591e-05 DIIS @DF-RKS iter 8: -773.28680572098608 -4.97752e-06 5.85920e-06 DIIS @DF-RKS iter 9: -773.28680717175109 -1.45077e-06 2.52711e-06 DIIS @DF-RKS iter 10: -773.28680748698071 -3.15230e-07 5.61155e-07 DIIS @DF-RKS iter 11: -773.28680750195178 -1.49711e-08 1.67237e-07 DIIS @DF-RKS iter 12: -773.28680750320848 -1.25669e-09 5.62130e-08 DIIS @DF-RKS iter 13: -773.28680750335320 -1.44723e-10 1.78170e-08 DIIS @DF-RKS iter 14: -773.28680750336730 -1.40972e-11 7.33962e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000859389 ; deviation = 8.594e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.358353 2A -14.357583 3A -14.354478 4A -14.353826 5A -14.304935 6A -14.297758 7A -14.297633 8A -10.245422 9A -10.240349 10A -10.221223 11A -10.219945 12A -10.219530 13A -10.217812 14A -10.211962 15A -10.181688 16A -10.176499 17A -10.152961 18A -0.995126 19A -0.943554 20A -0.937650 21A -0.936519 22A -0.889834 23A -0.880489 24A -0.844654 25A -0.774142 26A -0.722115 27A -0.710633 28A -0.709532 29A -0.657302 30A -0.649420 31A -0.589857 32A -0.576136 33A -0.564217 34A -0.539475 35A -0.532330 36A -0.512361 37A -0.497233 38A -0.496127 39A -0.491003 40A -0.487186 41A -0.464652 42A -0.454706 43A -0.445815 44A -0.433504 45A -0.425698 46A -0.420992 47A -0.398623 48A -0.387567 49A -0.378901 50A -0.374289 51A -0.367625 52A -0.360112 53A -0.352667 54A -0.340438 55A -0.307309 56A -0.288210 57A -0.276565 58A -0.258209 59A -0.197145 60A -0.194538 61A -0.149203 62A -0.116811 Virtual: 63A -0.005431 64A 0.029463 65A 0.040843 66A 0.043037 67A 0.046889 68A 0.050293 69A 0.083559 70A 0.084612 71A 0.092280 72A 0.100873 73A 0.104448 74A 0.110188 75A 0.114314 76A 0.121364 77A 0.128684 78A 0.145824 79A 0.151390 80A 0.153083 81A 0.165745 82A 0.184263 83A 0.199616 84A 0.204808 85A 0.213715 86A 0.222987 87A 0.248116 88A 0.269412 89A 0.275181 90A 0.283859 91A 0.291504 92A 0.321375 93A 0.349193 94A 0.359690 95A 0.364929 96A 0.381722 97A 0.403976 98A 0.419787 99A 0.426486 100A 0.437637 101A 0.443461 102A 0.447004 103A 0.450292 104A 0.459567 105A 0.467931 106A 0.477650 107A 0.481272 108A 0.491674 109A 0.504875 110A 0.508168 111A 0.520996 112A 0.526826 113A 0.537567 114A 0.544934 115A 0.547127 116A 0.555165 117A 0.560078 118A 0.564405 119A 0.571390 120A 0.583707 121A 0.589943 122A 0.594010 123A 0.600896 124A 0.612376 125A 0.615613 126A 0.628553 127A 0.634976 128A 0.643057 129A 0.648927 130A 0.651363 131A 0.660434 132A 0.663004 133A 0.670302 134A 0.672258 135A 0.689477 136A 0.702559 137A 0.708943 138A 0.725144 139A 0.729349 140A 0.743254 141A 0.747235 142A 0.765119 143A 0.767826 144A 0.780777 145A 0.788328 146A 0.807407 147A 0.826976 148A 0.831592 149A 0.855089 150A 0.865050 151A 0.877878 152A 0.882355 153A 0.887045 154A 0.901579 155A 0.907292 156A 0.922594 157A 0.932165 158A 0.941470 159A 0.964316 160A 0.966631 161A 0.982496 162A 0.988748 163A 0.996432 164A 1.003648 165A 1.005114 166A 1.017383 167A 1.027184 168A 1.030179 169A 1.039455 170A 1.043867 171A 1.047976 172A 1.061671 173A 1.069425 174A 1.073657 175A 1.089062 176A 1.097696 177A 1.111838 178A 1.130100 179A 1.138592 180A 1.157600 181A 1.169497 182A 1.188271 183A 1.255304 184A 1.265324 185A 1.296710 186A 1.309017 187A 1.320625 188A 1.328492 189A 1.337549 190A 1.359559 191A 1.384945 192A 1.388621 193A 1.409604 194A 1.416884 195A 1.418939 196A 1.435638 197A 1.445083 198A 1.467920 199A 1.473729 200A 1.484234 201A 1.490430 202A 1.499414 203A 1.522288 204A 1.542029 205A 1.551558 206A 1.553298 207A 1.560631 208A 1.561987 209A 1.575671 210A 1.577451 211A 1.595975 212A 1.602948 213A 1.613737 214A 1.617739 215A 1.618886 216A 1.627563 217A 1.630244 218A 1.637653 219A 1.648649 220A 1.663900 221A 1.684553 222A 1.687937 223A 1.692678 224A 1.704815 225A 1.713518 226A 1.720974 227A 1.733714 228A 1.750636 229A 1.766715 230A 1.768649 231A 1.789711 232A 1.803782 233A 1.818664 234A 1.822810 235A 1.836593 236A 1.838329 237A 1.854034 238A 1.860087 239A 1.876449 240A 1.907907 241A 1.918635 242A 1.927216 243A 1.937527 244A 1.940595 245A 1.952489 246A 1.960867 247A 1.966503 248A 1.980075 249A 1.988604 250A 2.006085 251A 2.029793 252A 2.035480 253A 2.061045 254A 2.070738 255A 2.081604 256A 2.086892 257A 2.097792 258A 2.118187 259A 2.120818 260A 2.131483 261A 2.140290 262A 2.152222 263A 2.176071 264A 2.197993 265A 2.210926 266A 2.240386 267A 2.249489 268A 2.272983 269A 2.289475 270A 2.327936 271A 2.341824 272A 2.355230 273A 2.372011 274A 2.381094 275A 2.401206 276A 2.415828 277A 2.426616 278A 2.440641 279A 2.448687 280A 2.470580 281A 2.523220 282A 2.534322 283A 2.544931 284A 2.561543 285A 2.574135 286A 2.592772 287A 2.598223 288A 2.607384 289A 2.611667 290A 2.638963 291A 2.643578 292A 2.664397 293A 2.687714 294A 2.705849 295A 2.718680 296A 2.730955 297A 2.749633 298A 2.754192 299A 2.820603 300A 2.861107 301A 2.875900 302A 2.898020 303A 2.909446 304A 2.916864 305A 2.934673 306A 2.955619 307A 2.968502 308A 3.005781 309A 3.040077 310A 3.201330 311A 3.359198 312A 3.379939 313A 3.423832 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28680750336730 => Energetics <= Nuclear Repulsion Energy = 1192.5121076130785696 One-Electron Energy = -3417.0109040578226995 Two-Electron Energy = 1538.9751981815275030 DFT Exchange-Correlation Energy = -87.7357385401505070 Empirical Dispersion Energy = -0.0274707000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2868075033670721 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.6594152 -0.3464853 2.3129299 Dipole Y : 0.2451208 0.0439100 0.2890308 Dipole Z : 0.0922519 -1.3968896 -1.3046377 Magnitude : 2.6711913 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:46:42 2023 Module time: user time = 179.30 seconds = 2.99 minutes system time = 4.70 seconds = 0.08 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 9118.16 seconds = 151.97 minutes system time = 196.06 seconds = 3.27 minutes total time = 908 seconds = 15.13 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:46:42 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.508253072899 0.804539856129 0.748311846540 12.000000000000 C -6.926987728985 0.930424952975 1.624431521273 12.000000000000 C -7.659477917843 -3.265952356355 0.227140355856 12.000000000000 N -8.717049096473 -1.094324066124 1.322276064488 14.003074004430 C -5.266964361831 -3.363066402329 -0.638528056263 12.000000000000 H -7.533938549689 2.550350503391 2.790509111391 1.007825032230 H -1.318524145974 2.687123831989 -0.113183620038 1.007825032230 N -2.596214511389 2.554377519256 1.345482688471 14.003074004430 N -3.637772502763 -1.233590600472 -0.672554388691 14.003074004430 H -3.257485291825 4.275485194686 1.799049040487 1.007825032230 H -1.830775588231 -1.690240362008 -0.340010549358 1.007825032230 H -4.445552547143 -5.163308115188 -1.351027870012 1.007825032230 H -10.270368161059 -0.527160115942 0.404499942591 1.007825032230 H -8.877048607206 -4.946749823735 0.140523842769 1.007825032230 N 2.024605646657 -2.353942272906 -1.465552634812 14.003074004430 C 3.528473285756 -4.201363048111 -0.192422088133 12.000000000000 H 1.309752219714 1.418968742796 -4.400203675324 1.007825032230 C 3.061121774963 4.381776138217 -2.684418951638 12.000000000000 C 3.040428233995 0.146568070786 -1.199486129805 12.000000000000 H 2.445769077137 5.742968040525 -4.119801168181 1.007825032230 C 5.274278675669 -3.602449579753 1.527476771662 12.000000000000 H 6.311187853260 -5.059022924825 2.556968430119 1.007825032230 N 5.796172130009 -1.064909279117 2.252491944579 14.003074004430 C 4.778620335278 0.749970177765 0.544124366760 12.000000000000 H 7.652041138705 -0.781150162934 2.596432630336 1.007825032230 N 1.729877117107 2.032022089940 -2.656470870696 14.003074004430 N 5.508059841286 3.295140382556 1.026167564265 14.003074004430 H 1.769221808147 -2.808530597390 -3.304345347754 1.007825032230 H 5.721104259154 6.824516525367 -0.940053302634 1.007825032230 C 4.813842889810 4.970665925279 -0.963011326220 12.000000000000 H 7.355700220950 3.443629546381 1.476402420440 1.007825032230 H 3.058187944591 -6.173069141043 -0.617241924003 1.007825032230 Nuclear repulsion = 1192.512107613078570 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661781 Total Blocks = 4773 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.013566271043 -0.017517523704 -0.017632635075 2 -0.011622325927 -0.009729060886 -0.000318817651 3 -0.006139650226 0.011786744959 0.007201215195 4 -0.009890293179 -0.001639246493 -0.014152453658 5 0.001650047216 0.014712467671 0.003350089829 6 -0.001812626104 0.006955620927 0.004710567245 7 0.002258165577 -0.001441788056 -0.001609876196 8 -0.004747652591 0.014349604323 0.008676531033 9 0.012819703034 0.009793391109 0.013213654709 10 0.004706637968 -0.008907571849 -0.003545232783 11 -0.018585549635 0.002885644646 -0.003441585342 12 0.004850545978 -0.012313468143 -0.004667256571 13 0.016129598969 -0.005011142052 0.009922550692 14 -0.002734444996 -0.003411069547 -0.000315855453 15 -0.002686787875 -0.004779808329 -0.014074042982 16 0.004148816928 0.007103751646 0.004472362000 17 0.003032544545 0.005196538371 0.014712850227 18 0.003761540057 -0.003204737672 0.007322630950 19 0.002543476306 0.000054973024 0.005644874546 20 -0.001563548797 0.002532039934 -0.003551514140 21 -0.004164456539 -0.002131732317 -0.003836921860 22 0.001371275767 -0.000882687569 0.000285417648 23 0.011433745981 0.002819242089 0.003379319488 24 -0.001911481660 0.001268283834 -0.001555057920 25 -0.009861686720 -0.001400307544 -0.000905238040 26 -0.006200757012 -0.005124412354 -0.021211064280 27 0.011586472894 -0.000735931912 0.004593052614 28 0.000569820266 0.002459385081 0.010193862400 29 0.001457652031 0.001480881828 -0.000202652929 30 -0.003123709819 -0.000919623496 -0.003104618835 31 -0.009868511551 -0.000396263863 -0.001952381721 32 -0.000985899735 -0.003907863648 -0.001573598267 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:46:50 2023 Module time: user time = 75.19 seconds = 1.25 minutes system time = 1.88 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 9193.87 seconds = 153.23 minutes system time = 197.97 seconds = 3.30 minutes total time = 916 seconds = 15.27 minutes Psi4 stopped on: Monday, 04 September 2023 02:46PM Psi4 wall time for execution: 0:00:25.67 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.508253072899263, 0.8045398561290811, 0.7483118465397876, -6.926987728985363, 0.9304249529747735, 1.624431521273479, -7.659477917842942, -3.2659523563551764, 0.22714035585645645, -8.717049096472548, -1.0943240661235214, 1.3222760644884273, -5.266964361831332, -3.3630664023287298, -0.6385280562630069, -7.533938549689166, 2.550350503390821, 2.7905091113914438, -1.3185241459744024, 2.687123831989274, -0.11318362003824764, -2.596214511389235, 2.5543775192556715, 1.345482688471288, -3.637772502763258, -1.2335906004719526, -0.6725543886914546, -3.2574852918253163, 4.275485194685724, 1.7990490404866735, -1.8307755882308179, -1.6902403620082094, -0.3400105493579488, -4.445552547142541, -5.16330811518764, -1.351027870011741, -10.270368161058752, -0.5271601159421591, 0.4044999425911663, -8.877048607206012, -4.946749823735145, 0.1405238427690532, 2.0246056466574225, -2.3539422729060657, -1.4655526348122798, 3.5284732857558327, -4.201363048110626, -0.1924220881327292, 1.3097522197139861, 1.418968742796255, -4.400203675324437, 3.0611217749630715, 4.381776138217188, -2.68441895163837, 3.0404282339949544, 0.14656807078602213, -1.1994861298054746, 2.445769077136529, 5.7429680405251275, -4.119801168181118, 5.2742786756688345, -3.6024495797532095, 1.5274767716621045, 6.31118785326001, -5.059022924825194, 2.5569684301186704, 5.796172130008687, -1.0649092791168673, 2.252491944578639, 4.778620335278453, 0.7499701777654308, 0.5441243667602469, 7.652041138705176, -0.7811501629343185, 2.596432630335694, 1.729877117106541, 2.032022089940344, -2.6564708706956375, 5.508059841286413, 3.2951403825558745, 1.0261675642654866, 1.7692218081466782, -2.8085305973903307, -3.3043453477540092, 5.721104259153788, 6.824516525366891, -0.9400533026338943, 4.8138428898100285, 4.970665925279374, -0.9630113262198411, 7.35570022095047, 3.4436295463812923, 1.476402420439957, 3.058187944590998, -6.173069141043046, -0.6172419240028988], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:46:51 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.508253072899 0.804539856129 0.748311846540 12.000000000000 C -6.926987728985 0.930424952975 1.624431521273 12.000000000000 C -7.659477917843 -3.265952356355 0.227140355856 12.000000000000 N -8.717049096473 -1.094324066124 1.322276064488 14.003074004430 C -5.266964361831 -3.363066402329 -0.638528056263 12.000000000000 H -7.533938549689 2.550350503391 2.790509111391 1.007825032230 H -1.318524145974 2.687123831989 -0.113183620038 1.007825032230 N -2.596214511389 2.554377519256 1.345482688471 14.003074004430 N -3.637772502763 -1.233590600472 -0.672554388691 14.003074004430 H -3.257485291825 4.275485194686 1.799049040487 1.007825032230 H -1.830775588231 -1.690240362008 -0.340010549358 1.007825032230 H -4.445552547143 -5.163308115188 -1.351027870012 1.007825032230 H -10.270368161059 -0.527160115942 0.404499942591 1.007825032230 H -8.877048607206 -4.946749823735 0.140523842769 1.007825032230 Gh(N) 2.024605646657 -2.353942272906 -1.465552634812 14.003074004430 Gh(C) 3.528473285756 -4.201363048111 -0.192422088133 12.000000000000 Gh(H) 1.309752219714 1.418968742796 -4.400203675324 1.007825032230 Gh(C) 3.061121774963 4.381776138217 -2.684418951638 12.000000000000 Gh(C) 3.040428233995 0.146568070786 -1.199486129805 12.000000000000 Gh(H) 2.445769077137 5.742968040525 -4.119801168181 1.007825032230 Gh(C) 5.274278675669 -3.602449579753 1.527476771662 12.000000000000 Gh(H) 6.311187853260 -5.059022924825 2.556968430119 1.007825032230 Gh(N) 5.796172130009 -1.064909279117 2.252491944579 14.003074004430 Gh(C) 4.778620335278 0.749970177765 0.544124366760 12.000000000000 Gh(H) 7.652041138705 -0.781150162934 2.596432630336 1.007825032230 Gh(N) 1.729877117107 2.032022089940 -2.656470870696 14.003074004430 Gh(N) 5.508059841286 3.295140382556 1.026167564265 14.003074004430 Gh(H) 1.769221808147 -2.808530597390 -3.304345347754 1.007825032230 Gh(H) 5.721104259154 6.824516525367 -0.940053302634 1.007825032230 Gh(C) 4.813842889810 4.970665925279 -0.963011326220 12.000000000000 Gh(H) 7.355700220950 3.443629546381 1.476402420440 1.007825032230 Gh(H) 3.058187944591 -6.173069141043 -0.617241924003 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02682 B = 0.00911 C = 0.00768 [cm^-1] Rotational constants: A = 804.09707 B = 272.99217 C = 230.14263 [MHz] Nuclear repulsion = 296.071351145253743 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661781 Total Blocks = 4773 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.471 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2530 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7491 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.117 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2700809394E-04. Reciprocal condition number of the overlap matrix is 1.6221029950E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.55414130075633 -3.20554e+02 0.00000e+00 @DF-RKS iter 1: -320.40393349862575 1.50208e-01 3.01347e-03 DIIS/ADIIS @DF-RKS iter 2: -319.27135568432396 1.13258e+00 4.73331e-03 DIIS/ADIIS @DF-RKS iter 3: -320.77706967531509 -1.50571e+00 1.23078e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85097993044627 -7.39103e-02 4.64263e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85801611061254 -7.03618e-03 2.67428e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86141658908878 -3.40048e-03 9.53685e-05 DIIS @DF-RKS iter 7: -320.86185098218101 -4.34393e-04 1.81323e-05 DIIS @DF-RKS iter 8: -320.86186185079464 -1.08686e-05 1.00159e-05 DIIS @DF-RKS iter 9: -320.86186626304601 -4.41225e-06 1.70106e-06 DIIS @DF-RKS iter 10: -320.86186636732407 -1.04278e-07 8.07464e-07 DIIS @DF-RKS iter 11: -320.86186639795181 -3.06277e-08 1.35112e-07 DIIS @DF-RKS iter 12: -320.86186639885790 -9.06084e-10 3.43766e-08 DIIS @DF-RKS iter 13: -320.86186639892333 -6.54268e-11 1.22672e-08 DIIS @DF-RKS iter 14: -320.86186639892998 -6.65068e-12 4.16247e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000745689 ; deviation = 7.457e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338317 2A -14.335526 3A -14.319147 4A -10.239089 5A -10.202253 6A -10.196978 7A -10.180141 8A -0.965951 9A -0.905497 10A -0.875761 11A -0.733297 12A -0.683085 13A -0.615273 14A -0.539315 15A -0.517727 16A -0.513192 17A -0.470996 18A -0.451146 19A -0.421941 20A -0.405346 21A -0.387483 22A -0.363052 23A -0.314263 24A -0.283485 25A -0.221119 26A -0.141652 Virtual: 27A 0.013466 28A 0.024165 29A 0.048628 30A 0.074190 31A 0.087328 32A 0.092510 33A 0.103609 34A 0.106995 35A 0.121692 36A 0.132983 37A 0.137371 38A 0.144023 39A 0.155051 40A 0.169157 41A 0.201065 42A 0.213039 43A 0.219376 44A 0.228558 45A 0.245295 46A 0.256922 47A 0.272726 48A 0.284467 49A 0.290549 50A 0.323388 51A 0.329852 52A 0.338517 53A 0.343336 54A 0.344107 55A 0.399062 56A 0.403194 57A 0.407239 58A 0.414165 59A 0.423979 60A 0.441122 61A 0.447558 62A 0.460742 63A 0.464369 64A 0.470400 65A 0.483569 66A 0.497127 67A 0.500755 68A 0.509365 69A 0.523973 70A 0.528070 71A 0.538508 72A 0.548074 73A 0.549306 74A 0.560936 75A 0.577034 76A 0.595166 77A 0.600762 78A 0.608606 79A 0.617989 80A 0.625715 81A 0.642148 82A 0.645651 83A 0.651421 84A 0.673947 85A 0.685722 86A 0.695809 87A 0.704360 88A 0.712617 89A 0.715469 90A 0.730614 91A 0.733873 92A 0.751707 93A 0.759562 94A 0.774345 95A 0.778710 96A 0.793029 97A 0.803519 98A 0.817604 99A 0.827850 100A 0.841840 101A 0.846418 102A 0.862322 103A 0.867807 104A 0.892762 105A 0.909574 106A 0.917836 107A 0.926951 108A 0.935932 109A 0.967582 110A 0.978415 111A 0.981382 112A 0.990835 113A 1.016561 114A 1.018834 115A 1.024506 116A 1.035808 117A 1.045513 118A 1.047343 119A 1.070610 120A 1.072324 121A 1.085853 122A 1.134668 123A 1.148759 124A 1.165101 125A 1.199998 126A 1.261943 127A 1.297872 128A 1.328129 129A 1.360670 130A 1.388823 131A 1.397216 132A 1.411255 133A 1.429643 134A 1.440282 135A 1.452411 136A 1.468567 137A 1.499066 138A 1.531180 139A 1.551839 140A 1.575084 141A 1.583965 142A 1.595934 143A 1.610078 144A 1.629246 145A 1.640794 146A 1.648803 147A 1.654999 148A 1.665337 149A 1.675911 150A 1.698107 151A 1.713569 152A 1.714659 153A 1.728373 154A 1.736014 155A 1.749777 156A 1.753942 157A 1.757656 158A 1.771129 159A 1.775907 160A 1.787597 161A 1.811028 162A 1.819158 163A 1.823238 164A 1.832158 165A 1.851426 166A 1.866280 167A 1.888892 168A 1.902178 169A 1.921241 170A 1.934736 171A 1.935925 172A 1.954174 173A 1.958986 174A 1.963838 175A 1.972994 176A 1.987229 177A 1.995273 178A 2.003234 179A 2.018131 180A 2.024571 181A 2.029036 182A 2.043652 183A 2.046259 184A 2.058917 185A 2.066630 186A 2.076644 187A 2.081889 188A 2.092240 189A 2.095890 190A 2.117509 191A 2.120564 192A 2.124034 193A 2.141792 194A 2.162643 195A 2.186818 196A 2.198051 197A 2.204412 198A 2.216529 199A 2.229983 200A 2.244780 201A 2.249262 202A 2.255281 203A 2.266236 204A 2.301717 205A 2.305967 206A 2.329964 207A 2.342774 208A 2.347979 209A 2.367913 210A 2.376298 211A 2.387894 212A 2.396355 213A 2.413980 214A 2.428883 215A 2.440495 216A 2.442725 217A 2.457457 218A 2.498254 219A 2.498787 220A 2.504927 221A 2.522161 222A 2.531535 223A 2.560935 224A 2.568949 225A 2.579570 226A 2.592283 227A 2.599857 228A 2.613012 229A 2.643135 230A 2.652758 231A 2.669071 232A 2.692948 233A 2.700414 234A 2.703587 235A 2.712445 236A 2.729916 237A 2.758355 238A 2.767213 239A 2.774450 240A 2.790598 241A 2.807825 242A 2.833727 243A 2.864519 244A 2.890485 245A 2.905135 246A 2.924570 247A 2.928813 248A 2.959624 249A 2.972684 250A 2.992345 251A 3.022643 252A 3.053516 253A 3.090217 254A 3.123118 255A 3.134496 256A 3.166616 257A 3.198456 258A 3.205616 259A 3.224356 260A 3.234910 261A 3.247790 262A 3.373970 263A 3.395627 264A 3.431360 265A 3.522570 266A 3.577638 267A 3.649172 268A 3.678558 269A 3.684105 270A 3.725381 271A 3.758455 272A 3.772469 273A 3.794708 274A 3.802794 275A 3.873470 276A 3.936725 277A 3.946095 278A 4.045120 279A 4.063620 280A 4.155738 281A 4.236844 282A 4.238988 283A 4.312836 284A 4.416612 285A 4.453255 286A 4.505028 287A 4.600994 288A 4.613976 289A 4.704469 290A 4.745151 291A 4.761524 292A 4.782082 293A 5.127238 294A 5.185883 295A 5.438774 296A 5.501311 297A 5.524318 298A 5.683993 299A 5.804461 300A 5.817838 301A 5.873290 302A 5.953949 303A 6.029289 304A 18.111515 305A 18.138212 306A 18.198552 307A 18.608900 308A 18.685256 309A 18.761322 310A 25.226974 311A 25.263972 312A 25.310351 313A 25.349072 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86186639892998 => Energetics <= Nuclear Repulsion Energy = 296.0713511452537432 One-Electron Energy = -1020.3735356622877362 Two-Electron Energy = 439.9558547740905396 DFT Exchange-Correlation Energy = -36.5080141559865083 Empirical Dispersion Energy = -0.0075225000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8618663989299762 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.7597836 -288.3610442 0.3987394 Dipole Y : 31.0002759 -30.5935826 0.4066933 Dipole Z : -29.4889083 29.0649245 -0.4239838 Magnitude : 0.7100386 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:47:06 2023 Module time: user time = 159.87 seconds = 2.66 minutes system time = 2.96 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 9354.92 seconds = 155.92 minutes system time = 200.97 seconds = 3.35 minutes total time = 932 seconds = 15.53 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:47:06 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.508253072899 0.804539856129 0.748311846540 12.000000000000 C -6.926987728985 0.930424952975 1.624431521273 12.000000000000 C -7.659477917843 -3.265952356355 0.227140355856 12.000000000000 N -8.717049096473 -1.094324066124 1.322276064488 14.003074004430 C -5.266964361831 -3.363066402329 -0.638528056263 12.000000000000 H -7.533938549689 2.550350503391 2.790509111391 1.007825032230 H -1.318524145974 2.687123831989 -0.113183620038 1.007825032230 N -2.596214511389 2.554377519256 1.345482688471 14.003074004430 N -3.637772502763 -1.233590600472 -0.672554388691 14.003074004430 H -3.257485291825 4.275485194686 1.799049040487 1.007825032230 H -1.830775588231 -1.690240362008 -0.340010549358 1.007825032230 H -4.445552547143 -5.163308115188 -1.351027870012 1.007825032230 H -10.270368161059 -0.527160115942 0.404499942591 1.007825032230 H -8.877048607206 -4.946749823735 0.140523842769 1.007825032230 Gh(N) 2.024605646657 -2.353942272906 -1.465552634812 14.003074004430 Gh(C) 3.528473285756 -4.201363048111 -0.192422088133 12.000000000000 Gh(H) 1.309752219714 1.418968742796 -4.400203675324 1.007825032230 Gh(C) 3.061121774963 4.381776138217 -2.684418951638 12.000000000000 Gh(C) 3.040428233995 0.146568070786 -1.199486129805 12.000000000000 Gh(H) 2.445769077137 5.742968040525 -4.119801168181 1.007825032230 Gh(C) 5.274278675669 -3.602449579753 1.527476771662 12.000000000000 Gh(H) 6.311187853260 -5.059022924825 2.556968430119 1.007825032230 Gh(N) 5.796172130009 -1.064909279117 2.252491944579 14.003074004430 Gh(C) 4.778620335278 0.749970177765 0.544124366760 12.000000000000 Gh(H) 7.652041138705 -0.781150162934 2.596432630336 1.007825032230 Gh(N) 1.729877117107 2.032022089940 -2.656470870696 14.003074004430 Gh(N) 5.508059841286 3.295140382556 1.026167564265 14.003074004430 Gh(H) 1.769221808147 -2.808530597390 -3.304345347754 1.007825032230 Gh(H) 5.721104259154 6.824516525367 -0.940053302634 1.007825032230 Gh(C) 4.813842889810 4.970665925279 -0.963011326220 12.000000000000 Gh(H) 7.355700220950 3.443629546381 1.476402420440 1.007825032230 Gh(H) 3.058187944591 -6.173069141043 -0.617241924003 1.007825032230 Nuclear repulsion = 296.071351145253743 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661781 Total Blocks = 4773 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.017052567461 -0.015308725087 -0.017383940205 2 -0.012228138296 -0.008017025016 0.000050298267 3 -0.007273721975 0.010704815612 0.007031266689 4 -0.011907882421 -0.003093829540 -0.013577371713 5 0.003416238610 0.019484849584 0.003792956293 6 -0.001771199120 0.006699750337 0.005438500329 7 0.006008615452 -0.004083121742 -0.003752334389 8 -0.009798337345 0.014626818311 0.008699694362 9 0.007509470827 0.008386668010 0.015627474570 10 0.003672328875 -0.009800869461 -0.002745393870 11 -0.014413367285 0.002414768514 -0.007142292196 12 0.005342176738 -0.012905865614 -0.004462388792 13 0.016135895610 -0.005206455792 0.009024534985 14 -0.003150180556 -0.003754803839 -0.000176129052 15 0.000284501424 -0.000117754659 0.000074680782 16 0.000038729878 -0.000031430121 0.000005997427 17 0.000260217737 0.000049031425 -0.000136911416 18 0.000042079952 0.000020777914 -0.000006239513 19 0.000249052010 -0.000144064555 -0.000231020155 20 0.000009644172 0.000001047895 -0.000010254780 21 0.000008034033 -0.000001630020 0.000016155480 22 -0.000000599184 -0.000002285032 0.000000451194 23 0.000016190930 -0.000010364909 0.000002777884 24 0.000068557806 -0.000027459139 -0.000036384344 25 0.000000172228 0.000000640836 -0.000000292563 26 0.000165486293 0.000122163648 -0.000038104327 27 0.000016880181 0.000029737292 0.000023756101 28 0.000177305089 -0.000043247912 -0.000060832618 29 -0.000003300572 0.000004405308 0.000005085005 30 0.000053301680 0.000005208301 -0.000029537622 31 0.000000796752 -0.000000847819 -0.000000698347 32 0.000005902021 -0.000003919259 -0.000002636735 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:47:14 2023 Module time: user time = 76.21 seconds = 1.27 minutes system time = 1.63 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 9431.45 seconds = 157.19 minutes system time = 202.62 seconds = 3.38 minutes total time = 940 seconds = 15.67 minutes Psi4 stopped on: Monday, 04 September 2023 02:47PM Psi4 wall time for execution: 0:00:23.83 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.508253072899263, 0.8045398561290811, 0.7483118465397876, -6.926987728985363, 0.9304249529747735, 1.624431521273479, -7.659477917842942, -3.2659523563551764, 0.22714035585645645, -8.717049096472548, -1.0943240661235214, 1.3222760644884273, -5.266964361831332, -3.3630664023287298, -0.6385280562630069, -7.533938549689166, 2.550350503390821, 2.7905091113914438, -1.3185241459744024, 2.687123831989274, -0.11318362003824764, -2.596214511389235, 2.5543775192556715, 1.345482688471288, -3.637772502763258, -1.2335906004719526, -0.6725543886914546, -3.2574852918253163, 4.275485194685724, 1.7990490404866735, -1.8307755882308179, -1.6902403620082094, -0.3400105493579488, -4.445552547142541, -5.16330811518764, -1.351027870011741, -10.270368161058752, -0.5271601159421591, 0.4044999425911663, -8.877048607206012, -4.946749823735145, 0.1405238427690532, 2.0246056466574225, -2.3539422729060657, -1.4655526348122798, 3.5284732857558327, -4.201363048110626, -0.1924220881327292, 1.3097522197139861, 1.418968742796255, -4.400203675324437, 3.0611217749630715, 4.381776138217188, -2.68441895163837, 3.0404282339949544, 0.14656807078602213, -1.1994861298054746, 2.445769077136529, 5.7429680405251275, -4.119801168181118, 5.2742786756688345, -3.6024495797532095, 1.5274767716621045, 6.31118785326001, -5.059022924825194, 2.5569684301186704, 5.796172130008687, -1.0649092791168673, 2.252491944578639, 4.778620335278453, 0.7499701777654308, 0.5441243667602469, 7.652041138705176, -0.7811501629343185, 2.596432630335694, 1.729877117106541, 2.032022089940344, -2.6564708706956375, 5.508059841286413, 3.2951403825558745, 1.0261675642654866, 1.7692218081466782, -2.8085305973903307, -3.3043453477540092, 5.721104259153788, 6.824516525366891, -0.9400533026338943, 4.8138428898100285, 4.970665925279374, -0.9630113262198411, 7.35570022095047, 3.4436295463812923, 1.476402420439957, 3.058187944590998, -6.173069141043046, -0.6172419240028988], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:47:14 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.508253072899 0.804539856129 0.748311846540 12.000000000000 Gh(C) -6.926987728985 0.930424952975 1.624431521273 12.000000000000 Gh(C) -7.659477917843 -3.265952356355 0.227140355856 12.000000000000 Gh(N) -8.717049096473 -1.094324066124 1.322276064488 14.003074004430 Gh(C) -5.266964361831 -3.363066402329 -0.638528056263 12.000000000000 Gh(H) -7.533938549689 2.550350503391 2.790509111391 1.007825032230 Gh(H) -1.318524145974 2.687123831989 -0.113183620038 1.007825032230 Gh(N) -2.596214511389 2.554377519256 1.345482688471 14.003074004430 Gh(N) -3.637772502763 -1.233590600472 -0.672554388691 14.003074004430 Gh(H) -3.257485291825 4.275485194686 1.799049040487 1.007825032230 Gh(H) -1.830775588231 -1.690240362008 -0.340010549358 1.007825032230 Gh(H) -4.445552547143 -5.163308115188 -1.351027870012 1.007825032230 Gh(H) -10.270368161059 -0.527160115942 0.404499942591 1.007825032230 Gh(H) -8.877048607206 -4.946749823735 0.140523842769 1.007825032230 N 2.024605646657 -2.353942272906 -1.465552634812 14.003074004430 C 3.528473285756 -4.201363048111 -0.192422088133 12.000000000000 H 1.309752219714 1.418968742796 -4.400203675324 1.007825032230 C 3.061121774963 4.381776138217 -2.684418951638 12.000000000000 C 3.040428233995 0.146568070786 -1.199486129805 12.000000000000 H 2.445769077137 5.742968040525 -4.119801168181 1.007825032230 C 5.274278675669 -3.602449579753 1.527476771662 12.000000000000 H 6.311187853260 -5.059022924825 2.556968430119 1.007825032230 N 5.796172130009 -1.064909279117 2.252491944579 14.003074004430 C 4.778620335278 0.749970177765 0.544124366760 12.000000000000 H 7.652041138705 -0.781150162934 2.596432630336 1.007825032230 N 1.729877117107 2.032022089940 -2.656470870696 14.003074004430 N 5.508059841286 3.295140382556 1.026167564265 14.003074004430 H 1.769221808147 -2.808530597390 -3.304345347754 1.007825032230 H 5.721104259154 6.824516525367 -0.940053302634 1.007825032230 C 4.813842889810 4.970665925279 -0.963011326220 12.000000000000 H 7.355700220950 3.443629546381 1.476402420440 1.007825032230 H 3.058187944591 -6.173069141043 -0.617241924003 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02682 B = 0.00911 C = 0.00768 [cm^-1] Rotational constants: A = 804.09707 B = 272.99217 C = 230.14263 [MHz] Nuclear repulsion = 519.810136861635101 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661781 Total Blocks = 4773 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.471 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2530 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7491 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.117 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2700809394E-04. Reciprocal condition number of the overlap matrix is 1.6221029950E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.23277505648690 -4.52233e+02 0.00000e+00 @DF-RKS iter 1: -451.88418235761384 3.48593e-01 3.17795e-03 DIIS/ADIIS @DF-RKS iter 2: -451.69153194828198 1.92650e-01 3.83749e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40466511601210 -7.13133e-01 3.63997e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40934924604812 -4.68413e-03 1.76476e-04 DIIS/ADIIS @DF-RKS iter 5: -452.41070288213854 -1.35364e-03 5.39531e-05 DIIS @DF-RKS iter 6: -452.41077066647324 -6.77843e-05 3.79445e-05 DIIS @DF-RKS iter 7: -452.41084709798378 -7.64315e-05 3.51526e-06 DIIS @DF-RKS iter 8: -452.41084755561474 -4.57631e-07 1.82866e-06 DIIS @DF-RKS iter 9: -452.41084771000112 -1.54386e-07 3.74938e-07 DIIS @DF-RKS iter 10: -452.41084771511555 -5.11443e-09 2.06105e-07 DIIS @DF-RKS iter 11: -452.41084771720665 -2.09110e-09 4.60303e-08 DIIS @DF-RKS iter 12: -452.41084771732676 -1.20110e-10 1.09618e-08 DIIS @DF-RKS iter 13: -452.41084771733199 -5.22959e-12 5.03601e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000173723 ; deviation = 1.737e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.341101 2A -14.340811 3A -14.340230 4A -14.339294 5A -10.229097 6A -10.225728 7A -10.207308 8A -10.206228 9A -10.205892 10A -10.205421 11A -0.979445 12A -0.927056 13A -0.922347 14A -0.874097 15A -0.759971 16A -0.708308 17A -0.695599 18A -0.634590 19A -0.561662 20A -0.550403 21A -0.524873 22A -0.517330 23A -0.481038 24A -0.480890 25A -0.449908 26A -0.439792 27A -0.420348 28A -0.410337 29A -0.367665 30A -0.360205 31A -0.353665 32A -0.341696 33A -0.290343 34A -0.262476 35A -0.180595 36A -0.132658 Virtual: 37A 0.008962 38A 0.038109 39A 0.050133 40A 0.057317 41A 0.061413 42A 0.081601 43A 0.094305 44A 0.102982 45A 0.117345 46A 0.119891 47A 0.123561 48A 0.128594 49A 0.141864 50A 0.161361 51A 0.178730 52A 0.186965 53A 0.202433 54A 0.218461 55A 0.226148 56A 0.233436 57A 0.240751 58A 0.266930 59A 0.284457 60A 0.295131 61A 0.303221 62A 0.305593 63A 0.333888 64A 0.340791 65A 0.374535 66A 0.384056 67A 0.396986 68A 0.404491 69A 0.409104 70A 0.419653 71A 0.435118 72A 0.438609 73A 0.458925 74A 0.461707 75A 0.473885 76A 0.476655 77A 0.491418 78A 0.495192 79A 0.507531 80A 0.512544 81A 0.521316 82A 0.534374 83A 0.542497 84A 0.553959 85A 0.555632 86A 0.558156 87A 0.574651 88A 0.580254 89A 0.588643 90A 0.593355 91A 0.616242 92A 0.626178 93A 0.631707 94A 0.639671 95A 0.655211 96A 0.656965 97A 0.669213 98A 0.674973 99A 0.684185 100A 0.688179 101A 0.699398 102A 0.715846 103A 0.724776 104A 0.732681 105A 0.753964 106A 0.758125 107A 0.762633 108A 0.766983 109A 0.775256 110A 0.800389 111A 0.806317 112A 0.814511 113A 0.840134 114A 0.849855 115A 0.862622 116A 0.868622 117A 0.892138 118A 0.900015 119A 0.919594 120A 0.933922 121A 0.941890 122A 0.966435 123A 0.972301 124A 0.987159 125A 0.997941 126A 1.005073 127A 1.012836 128A 1.018824 129A 1.034097 130A 1.039234 131A 1.048663 132A 1.052450 133A 1.061864 134A 1.070745 135A 1.084737 136A 1.090670 137A 1.135749 138A 1.145269 139A 1.147511 140A 1.173314 141A 1.267567 142A 1.276751 143A 1.318800 144A 1.330619 145A 1.333429 146A 1.391993 147A 1.410529 148A 1.414659 149A 1.423448 150A 1.425832 151A 1.435825 152A 1.451050 153A 1.496337 154A 1.499456 155A 1.541344 156A 1.561392 157A 1.567918 158A 1.570637 159A 1.584070 160A 1.599386 161A 1.612885 162A 1.617856 163A 1.628268 164A 1.630202 165A 1.637177 166A 1.652274 167A 1.661280 168A 1.674431 169A 1.684365 170A 1.695742 171A 1.708237 172A 1.713817 173A 1.730946 174A 1.737106 175A 1.744050 176A 1.757899 177A 1.767749 178A 1.774467 179A 1.781521 180A 1.794891 181A 1.813305 182A 1.830120 183A 1.835698 184A 1.844460 185A 1.861546 186A 1.864808 187A 1.892790 188A 1.917717 189A 1.938905 190A 1.942953 191A 1.948929 192A 1.951057 193A 1.958712 194A 1.964085 195A 1.976535 196A 1.981372 197A 1.996535 198A 1.998659 199A 2.018722 200A 2.041923 201A 2.055687 202A 2.060044 203A 2.084145 204A 2.086792 205A 2.096598 206A 2.100159 207A 2.113872 208A 2.121477 209A 2.135434 210A 2.142430 211A 2.152678 212A 2.171767 213A 2.190095 214A 2.193169 215A 2.213605 216A 2.230501 217A 2.239503 218A 2.248342 219A 2.259635 220A 2.276139 221A 2.294883 222A 2.305907 223A 2.323381 224A 2.349495 225A 2.356083 226A 2.362288 227A 2.373523 228A 2.384307 229A 2.396742 230A 2.400053 231A 2.408987 232A 2.422881 233A 2.434772 234A 2.446543 235A 2.456064 236A 2.469071 237A 2.507916 238A 2.515877 239A 2.536631 240A 2.543227 241A 2.549630 242A 2.578416 243A 2.588280 244A 2.603903 245A 2.611542 246A 2.622521 247A 2.641530 248A 2.645755 249A 2.666613 250A 2.673994 251A 2.697700 252A 2.722591 253A 2.732518 254A 2.751675 255A 2.761800 256A 2.787847 257A 2.789983 258A 2.847886 259A 2.874540 260A 2.889744 261A 2.901579 262A 2.921549 263A 2.928322 264A 2.946665 265A 2.963466 266A 2.973503 267A 3.010139 268A 3.026210 269A 3.056443 270A 3.089382 271A 3.179732 272A 3.224158 273A 3.236766 274A 3.313166 275A 3.373319 276A 3.393298 277A 3.397187 278A 3.602160 279A 3.632154 280A 3.649337 281A 3.661601 282A 3.693769 283A 3.737817 284A 3.758031 285A 3.817194 286A 3.886198 287A 3.899804 288A 4.053469 289A 4.091016 290A 4.166156 291A 4.298158 292A 4.343721 293A 4.432185 294A 4.486761 295A 4.619690 296A 4.748984 297A 4.789029 298A 4.826148 299A 5.149894 300A 5.454400 301A 5.477752 302A 5.724760 303A 5.868510 304A 5.945323 305A 6.017782 306A 6.098497 307A 18.108170 308A 18.150355 309A 18.604220 310A 18.706475 311A 25.246733 312A 25.315884 313A 25.361868 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41084771733199 => Energetics <= Nuclear Repulsion Energy = 519.8101368616351010 One-Electron Energy = -1643.0831812727928991 Two-Electron Energy = 722.0794496804255687 DFT Exchange-Correlation Energy = -51.2053598365997473 Empirical Dispersion Energy = -0.0118931500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4108477173319898 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.8742976 288.0145588 1.1402612 Dipole Y : -30.8217975 30.6374926 -0.1843049 Dipole Z : 29.6170786 -30.4618141 -0.8447355 Magnitude : 1.4309934 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:47:30 2023 Module time: user time = 156.93 seconds = 2.62 minutes system time = 3.33 seconds = 0.06 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 9589.57 seconds = 159.83 minutes system time = 205.99 seconds = 3.43 minutes total time = 956 seconds = 15.93 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:47:30 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.508253072899 0.804539856129 0.748311846540 12.000000000000 Gh(C) -6.926987728985 0.930424952975 1.624431521273 12.000000000000 Gh(C) -7.659477917843 -3.265952356355 0.227140355856 12.000000000000 Gh(N) -8.717049096473 -1.094324066124 1.322276064488 14.003074004430 Gh(C) -5.266964361831 -3.363066402329 -0.638528056263 12.000000000000 Gh(H) -7.533938549689 2.550350503391 2.790509111391 1.007825032230 Gh(H) -1.318524145974 2.687123831989 -0.113183620038 1.007825032230 Gh(N) -2.596214511389 2.554377519256 1.345482688471 14.003074004430 Gh(N) -3.637772502763 -1.233590600472 -0.672554388691 14.003074004430 Gh(H) -3.257485291825 4.275485194686 1.799049040487 1.007825032230 Gh(H) -1.830775588231 -1.690240362008 -0.340010549358 1.007825032230 Gh(H) -4.445552547143 -5.163308115188 -1.351027870012 1.007825032230 Gh(H) -10.270368161059 -0.527160115942 0.404499942591 1.007825032230 Gh(H) -8.877048607206 -4.946749823735 0.140523842769 1.007825032230 N 2.024605646657 -2.353942272906 -1.465552634812 14.003074004430 C 3.528473285756 -4.201363048111 -0.192422088133 12.000000000000 H 1.309752219714 1.418968742796 -4.400203675324 1.007825032230 C 3.061121774963 4.381776138217 -2.684418951638 12.000000000000 C 3.040428233995 0.146568070786 -1.199486129805 12.000000000000 H 2.445769077137 5.742968040525 -4.119801168181 1.007825032230 C 5.274278675669 -3.602449579753 1.527476771662 12.000000000000 H 6.311187853260 -5.059022924825 2.556968430119 1.007825032230 N 5.796172130009 -1.064909279117 2.252491944579 14.003074004430 C 4.778620335278 0.749970177765 0.544124366760 12.000000000000 H 7.652041138705 -0.781150162934 2.596432630336 1.007825032230 N 1.729877117107 2.032022089940 -2.656470870696 14.003074004430 N 5.508059841286 3.295140382556 1.026167564265 14.003074004430 H 1.769221808147 -2.808530597390 -3.304345347754 1.007825032230 H 5.721104259154 6.824516525367 -0.940053302634 1.007825032230 C 4.813842889810 4.970665925279 -0.963011326220 12.000000000000 H 7.355700220950 3.443629546381 1.476402420440 1.007825032230 H 3.058187944591 -6.173069141043 -0.617241924003 1.007825032230 Nuclear repulsion = 519.810136861635101 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661781 Total Blocks = 4773 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000089331674 0.000033719959 -0.000067230400 2 -0.000021238777 0.000000516649 0.000025041891 3 -0.000018517306 -0.000003918708 0.000008707653 4 0.000004477080 -0.000000428466 -0.000001633085 5 -0.000043677497 0.000010755452 -0.000008110152 6 0.000001623665 0.000001245346 -0.000000471078 7 -0.000169446322 0.000244938026 0.000530041177 8 -0.000133095309 -0.000081244784 0.000165087712 9 -0.000200887754 0.000023683585 -0.000103317247 10 -0.000047960711 0.000005250779 0.000023108314 11 -0.000349319094 0.000056917210 0.000938084392 12 -0.000074090238 -0.000033536374 0.000014366003 13 -0.000000290576 -0.000000265846 0.000000012497 14 -0.000000106791 0.000000097532 -0.000000012498 15 -0.004356014043 -0.004545690484 -0.014182582649 16 0.006175182061 0.004710002248 0.006363054988 17 0.001940673755 0.005016286097 0.014604163625 18 0.005986830156 -0.000021827081 0.006815969235 19 0.006854407745 0.000207215698 0.006434661843 20 -0.001585159910 0.002274189874 -0.003528016504 21 -0.004928560961 -0.001255432161 -0.004034244548 22 0.001315698982 -0.000777033839 0.000090267745 23 0.011177088128 0.003098511242 0.000661339405 24 -0.001574301990 0.001564938011 0.000814220383 25 -0.010317535482 -0.001307432924 -0.000290541510 26 -0.008006728685 -0.005522053415 -0.021629505956 27 0.011649113959 -0.001820485535 0.002002204565 28 0.000510151361 0.002477814047 0.009525038016 29 0.001458955587 0.001354396803 -0.000316586335 30 -0.003774475378 -0.001980378135 -0.001897793479 31 -0.010301003746 -0.000155323705 -0.001358979959 32 -0.001080933640 -0.003629656243 -0.001569479366 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:47:38 2023 Module time: user time = 75.90 seconds = 1.27 minutes system time = 1.70 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 9665.82 seconds = 161.10 minutes system time = 207.71 seconds = 3.46 minutes total time = 964 seconds = 16.07 minutes Psi4 stopped on: Monday, 04 September 2023 02:47PM Psi4 wall time for execution: 0:00:23.73 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.265897848854 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.279991235959 -0.014093387105 -8.843733926175 -0.014093387105 -8.843733926175 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.50825307 0.80453986 0.74831185 6.000000 12.000000 -6.92698773 0.93042495 1.62443152 6.000000 12.000000 -7.65947792 -3.26595236 0.22714036 7.000000 14.003074 -8.71704910 -1.09432407 1.32227606 6.000000 12.000000 -5.26696436 -3.36306640 -0.63852806 1.000000 1.007825 -7.53393855 2.55035050 2.79050911 1.000000 1.007825 -1.31852415 2.68712383 -0.11318362 7.000000 14.003074 -2.59621451 2.55437752 1.34548269 7.000000 14.003074 -3.63777250 -1.23359060 -0.67255439 1.000000 1.007825 -3.25748529 4.27548519 1.79904904 1.000000 1.007825 -1.83077559 -1.69024036 -0.34001055 1.000000 1.007825 -4.44555255 -5.16330812 -1.35102787 1.000000 1.007825 -10.27036816 -0.52716012 0.40449994 1.000000 1.007825 -8.87704861 -4.94674982 0.14052384 7.000000 14.003074 2.02460565 -2.35394227 -1.46555263 6.000000 12.000000 3.52847329 -4.20136305 -0.19242209 1.000000 1.007825 1.30975222 1.41896874 -4.40020368 6.000000 12.000000 3.06112177 4.38177614 -2.68441895 6.000000 12.000000 3.04042823 0.14656807 -1.19948613 1.000000 1.007825 2.44576908 5.74296804 -4.11980117 6.000000 12.000000 5.27427868 -3.60244958 1.52747677 1.000000 1.007825 6.31118785 -5.05902292 2.55696843 7.000000 14.003074 5.79617213 -1.06490928 2.25249194 6.000000 12.000000 4.77862034 0.74997018 0.54412437 1.000000 1.007825 7.65204114 -0.78115016 2.59643263 7.000000 14.003074 1.72987712 2.03202209 -2.65647087 7.000000 14.003074 5.50805984 3.29514038 1.02616756 1.000000 1.007825 1.76922181 -2.80853060 -3.30434535 1.000000 1.007825 5.72110426 6.82451653 -0.94005330 6.000000 12.000000 4.81384289 4.97066593 -0.96301133 1.000000 1.007825 7.35570022 3.44362955 1.47640242 1.000000 1.007825 3.05818794 -6.17306914 -0.61724192 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.508253 -2.385665 Y(1) = 0.804540 0.425744 Z(1) = 0.748312 0.395990 X(2) = -6.926988 -3.665604 Y(2) = 0.930425 0.492360 Z(2) = 1.624432 0.859612 X(3) = -7.659478 -4.053221 Y(3) = -3.265952 -1.728268 Z(3) = 0.227140 0.120197 X(4) = -8.717049 -4.612864 Y(4) = -1.094324 -0.579091 Z(4) = 1.322276 0.699718 X(5) = -5.266964 -2.787158 Y(5) = -3.363066 -1.779658 Z(5) = -0.638528 -0.337894 X(6) = -7.533939 -3.986789 Y(6) = 2.550351 1.349587 Z(6) = 2.790509 1.476674 X(7) = -1.318524 -0.697733 Y(7) = 2.687124 1.421965 Z(7) = -0.113184 -0.059894 X(8) = -2.596215 -1.373858 Y(8) = 2.554378 1.351718 Z(8) = 1.345483 0.711999 X(9) = -3.637773 -1.925026 Y(9) = -1.233591 -0.652788 Z(9) = -0.672554 -0.355900 X(10) = -3.257485 -1.723787 Y(10) = 4.275485 2.262489 Z(10) = 1.799049 0.952016 X(11) = -1.830776 -0.968805 Y(11) = -1.690240 -0.894437 Z(11) = -0.340011 -0.179926 X(12) = -4.445553 -2.352485 Y(12) = -5.163308 -2.732305 Z(12) = -1.351028 -0.714933 X(13) = -10.270368 -5.434845 Y(13) = -0.527160 -0.278961 Z(13) = 0.404500 0.214052 X(14) = -8.877049 -4.697532 Y(14) = -4.946750 -2.617707 Z(14) = 0.140524 0.074362 X(15) = 2.024606 1.071375 Y(15) = -2.353942 -1.245653 Z(15) = -1.465553 -0.775537 X(16) = 3.528473 1.867188 Y(16) = -4.201363 -2.223266 Z(16) = -0.192422 -0.101825 X(17) = 1.309752 0.693091 Y(17) = 1.418969 0.750886 Z(17) = -4.400204 -2.328488 X(18) = 3.061122 1.619876 Y(18) = 4.381776 2.318736 Z(18) = -2.684419 -1.420533 X(19) = 3.040428 1.608925 Y(19) = 0.146568 0.077560 Z(19) = -1.199486 -0.634741 X(20) = 2.445769 1.294245 Y(20) = 5.742968 3.039048 Z(20) = -4.119801 -2.180105 X(21) = 5.274279 2.791028 Y(21) = -3.602450 -1.906334 Z(21) = 1.527477 0.808306 X(22) = 6.311188 3.339737 Y(22) = -5.059023 -2.677120 Z(22) = 2.556968 1.353089 X(23) = 5.796172 3.067202 Y(23) = -1.064909 -0.563526 Z(23) = 2.252492 1.191967 X(24) = 4.778620 2.528737 Y(24) = 0.749970 0.396867 Z(24) = 0.544124 0.287938 X(25) = 7.652041 4.049286 Y(25) = -0.781150 -0.413367 Z(25) = 2.596433 1.373973 X(26) = 1.729877 0.915412 Y(26) = 2.032022 1.075300 Z(26) = -2.656471 -1.405744 X(27) = 5.508060 2.914740 Y(27) = 3.295140 1.743713 Z(27) = 1.026168 0.543024 X(28) = 1.769222 0.936232 Y(28) = -2.808531 -1.486210 Z(28) = -3.304345 -1.748584 X(29) = 5.721104 3.027478 Y(29) = 6.824517 3.611379 Z(29) = -0.940053 -0.497455 X(30) = 4.813843 2.547376 Y(30) = 4.970666 2.630363 Z(30) = -0.963011 -0.509604 X(31) = 7.355700 3.892469 Y(31) = 3.443630 1.822290 Z(31) = 1.476402 0.781279 X(32) = 3.058188 1.618323 Y(32) = -6.173069 -3.266648 Z(32) = -0.617242 -0.326630 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.38566 -0.11138 -0.00740 -2.39306 Y(1) 0.42574 0.14327 0.01020 0.43594 Z(1) 0.39599 0.14573 0.00451 0.40050 X(2) -3.66560 0.09544 0.00606 -3.65955 Y(2) 0.49236 0.08135 0.00467 0.49703 Z(2) 0.85961 0.00339 0.00192 0.86153 X(3) -4.05322 0.05007 -0.00390 -4.05712 Y(3) -1.72827 -0.09713 -0.00972 -1.73799 Z(3) 0.12020 -0.05920 -0.00252 0.11767 X(4) -4.61286 0.08003 0.00492 -4.60795 Y(4) -0.57909 0.01255 -0.00682 -0.58591 Z(4) 0.69972 0.11710 0.01101 0.71073 X(5) -2.78716 -0.01285 0.00385 -2.78330 Y(5) -1.77966 -0.12027 -0.00946 -1.78912 Z(5) -0.33789 -0.02640 -0.00330 -0.34119 X(6) -3.98679 0.01499 -0.00171 -3.98850 Y(6) 1.34959 -0.05727 0.00004 1.34963 Z(6) 1.47667 -0.03887 -0.00007 1.47660 X(7) -0.69773 -0.02043 -0.00064 -0.69838 Y(7) 1.42196 0.01376 0.00325 1.42521 Z(7) -0.05989 0.01961 -0.00501 -0.06491 X(8) -1.37386 0.03494 0.00543 -1.36843 Y(8) 1.35172 -0.11793 -0.01636 1.33536 Z(8) 0.71200 -0.06917 0.00002 0.71202 X(9) -1.92503 -0.11420 -0.00944 -1.93446 Y(9) -0.65279 -0.08021 -0.00731 -0.66010 Z(9) -0.35590 -0.10688 -0.01072 -0.36662 X(10) -1.72379 -0.04025 -0.00629 -1.73008 Y(10) 2.26249 0.07319 0.01238 2.27487 Z(10) 0.95202 0.02837 0.00597 0.95798 X(11) -0.96880 0.14988 0.01237 -0.95643 Y(11) -0.89444 -0.02240 -0.00419 -0.89863 Z(11) -0.17993 0.03186 0.00333 -0.17660 X(12) -2.35249 -0.04070 -0.00488 -2.35736 Y(12) -2.73230 0.10094 0.01125 -2.72105 Z(12) -0.71493 0.03863 0.00436 -0.71057 X(13) -5.43484 -0.13264 -0.01112 -5.44596 Y(13) -0.27896 0.04119 0.00521 -0.27375 Z(13) 0.21405 -0.08217 -0.00922 0.20483 X(14) -4.69753 0.02241 0.00448 -4.69305 Y(14) -2.61771 0.02802 0.00645 -2.61126 Z(14) 0.07436 0.00253 0.00098 0.07534 X(15) 1.07138 0.02740 -0.00198 1.06940 Y(15) -1.24565 0.03230 0.00255 -1.24310 Z(15) -0.77554 0.11289 0.00908 -0.76646 X(16) 1.86719 -0.03757 -0.00115 1.86604 Y(16) -2.22327 -0.05359 -0.00689 -2.23016 Z(16) -0.10183 -0.04086 -0.00379 -0.10562 X(17) 0.69309 -0.01879 0.00039 0.69348 Y(17) 0.75089 -0.04309 -0.00340 0.74748 Z(17) -2.32849 -0.12596 -0.01084 -2.33933 X(18) 1.61988 -0.03611 -0.00117 1.61871 Y(18) 2.31874 0.02178 0.00296 2.32170 Z(18) -1.42053 -0.05989 -0.00669 -1.42722 X(19) 1.60893 -0.02796 0.00571 1.61463 Y(19) 0.07756 -0.00171 0.00106 0.07862 Z(19) -0.63474 -0.04177 -0.00359 -0.63833 X(20) 1.29425 0.01368 0.00204 1.29629 Y(20) 3.03905 -0.02037 -0.00326 3.03579 Z(20) -2.18010 0.02841 0.00513 -2.17498 X(21) 2.79103 0.03584 0.00355 2.79458 Y(21) -1.90633 0.01446 0.00017 -1.90616 Z(21) 0.80831 0.03213 0.00200 0.81030 X(22) 3.33974 -0.01157 -0.00330 3.33643 Y(22) -2.67712 0.00701 0.00235 -2.67477 Z(22) 1.35309 -0.00148 -0.00030 1.35279 X(23) 3.06720 -0.09163 -0.00811 3.05909 Y(23) -0.56353 -0.02330 0.00011 -0.56341 Z(23) 1.19197 -0.01981 0.00106 1.19302 X(24) 2.52874 0.01440 0.00259 2.53133 Y(24) 0.39687 -0.01217 -0.00229 0.39458 Z(24) 0.28794 0.00674 -0.00499 0.28295 X(25) 4.04929 0.08242 0.00587 4.05516 Y(25) -0.41337 0.01140 0.00013 -0.41324 Z(25) 1.37397 0.00591 -0.00229 1.37168 X(26) 0.91541 0.05687 0.00218 0.91759 Y(26) 1.07530 0.04611 0.00400 1.07930 Z(26) -1.40574 0.16320 0.01592 -1.38982 X(27) 2.91474 -0.09096 -0.00824 2.90650 Y(27) 1.74371 0.01191 0.00060 1.74431 Z(27) 0.54302 -0.03075 0.00058 0.54360 X(28) 0.93623 0.00182 0.00334 0.93957 Y(28) -1.48621 -0.02126 -0.00128 -1.48749 Z(28) -1.74858 -0.08781 -0.00594 -1.75453 X(29) 3.02748 -0.01206 -0.00297 3.02451 Y(29) 3.61138 -0.01166 -0.00238 3.60900 Z(29) -0.49745 0.00189 0.00075 -0.49671 X(30) 2.54738 0.02747 0.00254 2.54991 Y(30) 2.63036 0.00975 0.00060 2.63096 Z(30) -0.50960 0.02574 0.00101 -0.50859 X(31) 3.89247 0.08254 0.00577 3.89824 Y(31) 1.82229 0.00255 -0.00048 1.82181 Z(31) 0.78128 0.01414 -0.00116 0.78012 X(32) 1.61832 0.00883 0.00118 1.61950 Y(32) -3.26665 0.03096 0.00589 -3.26075 Z(32) -0.32663 0.01272 0.00281 -0.32382 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 11 -773.27999124 -3.33e-03 1.98e-02 7.61e-03 o 3.09e-02 1.10e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3930603787 0.4359439333 0.4004953741 C -3.6595452552 0.4970326018 0.8615285040 C -4.0571199073 -1.7379867632 0.1176731859 N -4.6079454992 -0.5859121794 0.7107291376 C -2.7833049845 -1.7891159224 -0.3411899735 H -3.9884951837 1.3496271036 1.4766026218 H -0.6983765663 1.4252129689 -0.0649068810 N -1.3684271365 1.3353584151 0.7120223040 N -1.9344634776 -0.6601006213 -0.3666157582 H -1.7300808385 2.2748714651 0.9579845883 H -0.9564329281 -0.8986287128 -0.1765979336 H -2.3573601204 -2.7210520066 -0.7105734236 H -5.4459607756 -0.2737512775 0.2048287473 H -4.6930534254 -2.6112588683 0.0753405439 N 1.0693965194 -1.2430988923 -0.7664598726 C 1.8660354252 -2.2301564962 -0.1056164921 H 0.6934794119 0.7474812247 -2.3393269193 C 1.6187066149 2.3216982629 -1.4272194200 C 1.6146330908 0.0786164518 -0.6383294870 H 1.2962890676 3.0357878023 -2.1749771172 C 2.7945801344 -1.9061627707 0.8103042770 H 3.3364336606 -2.6747706072 1.3527867020 N 3.0590923204 -0.5634110049 1.1930227842 C 2.5313287840 0.3945786990 0.2829522358 H 4.0551595381 -0.4132402264 1.3716794892 N 0.9175872724 1.0792954973 -1.3898223209 N 2.9064969161 1.7443138005 0.5436011341 H 0.9395729961 -1.4874858382 -1.7545268912 H 3.0245076156 3.6089974953 -0.4967066456 C 2.5499135619 2.6309589248 -0.5085910518 H 3.8982401156 1.8218126446 0.7801204081 H 1.6195018117 -3.2607526488 -0.3238225517 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.393060378718 0.435943933312 0.400495374058 C -3.659545255240 0.497032601834 0.861528504003 C -4.057119907252 -1.737986763171 0.117673185880 N -4.607945499168 -0.585912179406 0.710729137587 C -2.783304984466 -1.789115922426 -0.341189973486 H -3.988495183723 1.349627103552 1.476602621829 H -0.698376566251 1.425212968938 -0.064906881048 N -1.368427136452 1.335358415069 0.712022303984 N -1.934463477623 -0.660100621293 -0.366615758168 H -1.730080838511 2.274871465101 0.957984588259 H -0.956432928080 -0.898628712814 -0.176597933589 H -2.357360120440 -2.721052006558 -0.710573423570 H -5.445960775591 -0.273751277535 0.204828747299 H -4.693053425396 -2.611258868346 0.075340543887 N 1.069396519421 -1.243098892262 -0.766459872642 C 1.866035425195 -2.230156496244 -0.105616492075 H 0.693479411873 0.747481224691 -2.339326919286 C 1.618706614896 2.321698262885 -1.427219420043 C 1.614633090785 0.078616451817 -0.638329486973 H 1.296289067590 3.035787802308 -2.174977117158 C 2.794580134410 -1.906162770728 0.810304277025 H 3.336433660624 -2.674770607168 1.352786702027 N 3.059092320382 -0.563411004853 1.193022784237 C 2.531328784047 0.394578699031 0.282952235821 H 4.055159538078 -0.413240226417 1.371679489182 N 0.917587272411 1.079295497342 -1.389822320886 N 2.906496916138 1.744313800501 0.543601134078 H 0.939572996127 -1.487485838157 -1.754526891160 H 3.024507615588 3.608997495335 -0.496706645622 C 2.549913561932 2.630958924834 -0.508591051784 H 3.898240115592 1.821812644600 0.780120408080 H 1.619501811677 -3.260752648792 -0.323822551697 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.522228717462199, 0.8238146400137998, 0.7568265714814901, -6.9155382761228905, 0.9392554928892102, 1.6280529218402777, -7.66684548284969, -3.284318992064537, 0.22237009362343077, -8.70775499446352, -1.1072135526467703, 1.3430834194226517, -5.2596841442619136, -3.380939100081423, -0.6447556066415902, -7.537163549944361, 2.5504255972081977, 2.7903745513906846, -1.3197404426511545, 2.69326218174339, -0.12265622883763713, -2.5859525105397037, 2.5234616838051322, 1.3455271497468715, -3.655606172407661, -1.247409389488378, -0.6928033762145291, -3.2693789596888454, 4.298884039660132, 1.8103285042188106, -1.8073962914415795, -1.69816215569209, -0.3337217288055982, -4.454765006706971, -5.142043065521971, -1.3427891625759265, -10.291374355853254, -0.5173149410344342, 0.38707023501558097, -8.868585666139422, -4.934564103846931, 0.14237299409000068], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:47:39 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.522228717462 0.823814640014 0.756826571481 12.000000000000 C -6.915538276123 0.939255492889 1.628052921840 12.000000000000 C -7.666845482850 -3.284318992065 0.222370093623 12.000000000000 N -8.707754994464 -1.107213552647 1.343083419423 14.003074004430 C -5.259684144262 -3.380939100081 -0.644755606642 12.000000000000 H -7.537163549944 2.550425597208 2.790374551391 1.007825032230 H -1.319740442651 2.693262181743 -0.122656228838 1.007825032230 N -2.585952510540 2.523461683805 1.345527149747 14.003074004430 N -3.655606172408 -1.247409389488 -0.692803376215 14.003074004430 H -3.269378959689 4.298884039660 1.810328504219 1.007825032230 H -1.807396291442 -1.698162155692 -0.333721728806 1.007825032230 H -4.454765006707 -5.142043065522 -1.342789162576 1.007825032230 H -10.291374355853 -0.517314941034 0.387070235016 1.007825032230 H -8.868585666139 -4.934564103847 0.142372994090 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12327 B = 0.01663 C = 0.01476 [cm^-1] Rotational constants: A = 3695.57758 B = 498.57588 C = 442.47189 [MHz] Nuclear repulsion = 295.560104057501405 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295569 Total Blocks = 2218 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4787 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0176 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.913 [GiB]. Minimum eigenvalue in the overlap matrix is 1.4007524241E-03. Reciprocal condition number of the overlap matrix is 2.5019083262E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.51854364151632 -3.20519e+02 0.00000e+00 @DF-RKS iter 1: -320.40659343969924 1.11950e-01 7.03500e-03 DIIS/ADIIS @DF-RKS iter 2: -320.22244278339542 1.84151e-01 8.52904e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85626637812970 -6.33824e-01 8.09194e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85856287742018 -2.29650e-03 6.06363e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86157224573856 -3.00937e-03 1.77022e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86182868540612 -2.56440e-04 6.89166e-05 DIIS @DF-RKS iter 7: -320.86186805485369 -3.93694e-05 4.95399e-06 DIIS @DF-RKS iter 8: -320.86186820040666 -1.45553e-07 3.02647e-06 DIIS @DF-RKS iter 9: -320.86186827547624 -7.50696e-08 6.21703e-07 DIIS @DF-RKS iter 10: -320.86186827840010 -2.92385e-09 1.50577e-07 DIIS @DF-RKS iter 11: -320.86186827856045 -1.60355e-10 7.37768e-08 DIIS @DF-RKS iter 12: -320.86186827860524 -4.47926e-11 2.15448e-08 DIIS @DF-RKS iter 13: -320.86186827860854 -3.29692e-12 7.88701e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 51.9999928503 ; deviation = -7.150e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338704 2A -14.337879 3A -14.321121 4A -10.238056 5A -10.199557 6A -10.193907 7A -10.180297 8A -0.961444 9A -0.901217 10A -0.872099 11A -0.732763 12A -0.680371 13A -0.612850 14A -0.536355 15A -0.513805 16A -0.508260 17A -0.469852 18A -0.447566 19A -0.425248 20A -0.401949 21A -0.384609 22A -0.363043 23A -0.314102 24A -0.282608 25A -0.220400 26A -0.142597 Virtual: 27A 0.024804 28A 0.047603 29A 0.061830 30A 0.085326 31A 0.101654 32A 0.109776 33A 0.114071 34A 0.139971 35A 0.146932 36A 0.212121 37A 0.241111 38A 0.267282 39A 0.326516 40A 0.340417 41A 0.406538 42A 0.422490 43A 0.443017 44A 0.474000 45A 0.484242 46A 0.491269 47A 0.522072 48A 0.531474 49A 0.540639 50A 0.567391 51A 0.584925 52A 0.598007 53A 0.602231 54A 0.617761 55A 0.625342 56A 0.653758 57A 0.664259 58A 0.688857 59A 0.702282 60A 0.761727 61A 0.773476 62A 0.794750 63A 0.824192 64A 0.829186 65A 0.846897 66A 0.876937 67A 0.895467 68A 0.906987 69A 0.956698 70A 0.977480 71A 1.014101 72A 1.026890 73A 1.031279 74A 1.055942 75A 1.072855 76A 1.134908 77A 1.158888 78A 1.237466 79A 1.291042 80A 1.319542 81A 1.357024 82A 1.395082 83A 1.433995 84A 1.452053 85A 1.461511 86A 1.492581 87A 1.530269 88A 1.551834 89A 1.566014 90A 1.585216 91A 1.602691 92A 1.626113 93A 1.656592 94A 1.662337 95A 1.703444 96A 1.729758 97A 1.741080 98A 1.750326 99A 1.800227 100A 1.807411 101A 1.831166 102A 1.869858 103A 1.928592 104A 1.940653 105A 1.967302 106A 1.986661 107A 2.013146 108A 2.023801 109A 2.046849 110A 2.071048 111A 2.085085 112A 2.132819 113A 2.163578 114A 2.226236 115A 2.302120 116A 2.366484 117A 2.403517 118A 2.435575 119A 2.496016 120A 2.532044 121A 2.571060 122A 2.582396 123A 2.604943 124A 2.631091 125A 2.690535 126A 2.710202 127A 2.758379 128A 2.829623 129A 2.838151 130A 2.925261 131A 2.967456 132A 3.136610 133A 3.384098 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86186827860854 => Energetics <= Nuclear Repulsion Energy = 295.5601040575014054 One-Electron Energy = -1019.4429820132006625 Two-Electron Energy = 439.5201298917040162 DFT Exchange-Correlation Energy = -36.4916019446132225 Empirical Dispersion Energy = -0.0075182700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8618682786085401 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.8230362 -288.3793797 0.4436565 Dipole Y : 31.4324203 -30.9807690 0.4516513 Dipole Z : -29.5063639 29.0765934 -0.4297705 Magnitude : 0.7651945 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:47:42 2023 Module time: user time = 38.55 seconds = 0.64 minutes system time = 0.41 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 9709.80 seconds = 161.83 minutes system time = 208.31 seconds = 3.47 minutes total time = 968 seconds = 16.13 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:47:42 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.522228717462 0.823814640014 0.756826571481 12.000000000000 C -6.915538276123 0.939255492889 1.628052921840 12.000000000000 C -7.666845482850 -3.284318992065 0.222370093623 12.000000000000 N -8.707754994464 -1.107213552647 1.343083419423 14.003074004430 C -5.259684144262 -3.380939100081 -0.644755606642 12.000000000000 H -7.537163549944 2.550425597208 2.790374551391 1.007825032230 H -1.319740442651 2.693262181743 -0.122656228838 1.007825032230 N -2.585952510540 2.523461683805 1.345527149747 14.003074004430 N -3.655606172408 -1.247409389488 -0.692803376215 14.003074004430 H -3.269378959689 4.298884039660 1.810328504219 1.007825032230 H -1.807396291442 -1.698162155692 -0.333721728806 1.007825032230 H -4.454765006707 -5.142043065522 -1.342789162576 1.007825032230 H -10.291374355853 -0.517314941034 0.387070235016 1.007825032230 H -8.868585666139 -4.934564103847 0.142372994090 1.007825032230 Nuclear repulsion = 295.560104057501405 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295569 Total Blocks = 2218 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.003822449132 0.003321862271 -0.003590857155 2 0.002255536505 -0.003342627987 -0.003081887893 3 -0.021980516977 -0.001006832807 0.006885182970 4 0.003894148479 -0.011734011057 -0.001574045348 5 0.018801713832 0.006715572919 -0.004255799532 6 -0.001322908048 0.005393308516 0.004491108140 7 0.007133892547 -0.002254658453 -0.003702063133 8 -0.003189859075 -0.016557596563 0.000208523909 9 -0.008927990009 0.000923726396 0.006017197422 10 -0.006075636786 0.013125348337 0.002687290855 11 0.003938012731 -0.001860091239 -0.003255476712 12 -0.000659465253 0.000193999657 0.000911112739 13 -0.001863730804 0.001128722004 -0.001929883985 14 0.004180622650 0.005962329005 0.000198349655 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:47:44 2023 Module time: user time = 14.15 seconds = 0.24 minutes system time = 0.30 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 9724.27 seconds = 162.07 minutes system time = 208.62 seconds = 3.48 minutes total time = 970 seconds = 16.17 minutes Psi4 stopped on: Monday, 04 September 2023 02:47PM Psi4 wall time for execution: 0:00:04.97 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.020866541223018, -2.3491164532345152, -1.4483992454466204, 3.5262958940213567, -4.214384994811955, -0.19958624435380154, 1.3104861620826171, 1.4125347985884555, -4.4206871953608715, 3.0589121796196466, 4.3873738628029955, -2.697053824815338, 3.051214334685942, 0.1485635628898659, -1.2062679081834502, 2.4496313171692616, 5.736807521367877, -4.110111080566701, 5.280991089680516, -3.6021255872191036, 1.5312531618639118, 6.304945854338255, -5.054583895971139, 2.5563963729925576, 5.780846678012398, -1.0646924952405572, 2.254486323639416, 4.783518135336274, 0.7456456761089356, 0.5347022322877838, 7.6631409220057325, -0.7809108519497349, 2.5920985664625693, 1.7339886410619023, 2.0395728984165515, -2.6263835495223775, 5.492483155988638, 3.296275359803271, 1.0272572648949958, 1.7755356375561504, -2.8109408496145103, -3.3155753040433, 5.715491057822998, 6.820016853646955, -0.9386395249202462, 4.818638275641779, 4.971791815264998, -0.9610977977303335, 7.366606189741509, 3.4427269501894298, 1.4742139161525323, 3.060414883751578, -6.161929469077302, -0.6119359359539346], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:47:44 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.020866541223 -2.349116453235 -1.448399245447 14.003074004430 C 3.526295894021 -4.214384994812 -0.199586244354 12.000000000000 H 1.310486162083 1.412534798588 -4.420687195361 1.007825032230 C 3.058912179620 4.387373862803 -2.697053824815 12.000000000000 C 3.051214334686 0.148563562890 -1.206267908183 12.000000000000 H 2.449631317169 5.736807521368 -4.110111080567 1.007825032230 C 5.280991089681 -3.602125587219 1.531253161864 12.000000000000 H 6.304945854338 -5.054583895971 2.556396372993 1.007825032230 N 5.780846678012 -1.064692495241 2.254486323639 14.003074004430 C 4.783518135336 0.745645676109 0.534702232288 12.000000000000 H 7.663140922006 -0.780910851950 2.592098566463 1.007825032230 N 1.733988641062 2.039572898417 -2.626383549522 14.003074004430 N 5.492483155989 3.296275359803 1.027257264895 14.003074004430 H 1.775535637556 -2.810940849615 -3.315575304043 1.007825032230 H 5.715491057823 6.820016853647 -0.938639524920 1.007825032230 C 4.818638275642 4.971791815265 -0.961097797730 12.000000000000 H 7.366606189742 3.442726950189 1.474213916153 1.007825032230 H 3.060414883752 -6.161929469077 -0.611935935954 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03462 B = 0.02118 C = 0.01531 [cm^-1] Rotational constants: A = 1037.92075 B = 635.00007 C = 459.09954 [MHz] Nuclear repulsion = 519.829165975932142 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375880 Total Blocks = 2765 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.169 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4269 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6235 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.419 [GiB]. Minimum eigenvalue in the overlap matrix is 9.6109768915E-04. Reciprocal condition number of the overlap matrix is 1.7124395127E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.22471545025854 -4.52225e+02 0.00000e+00 @DF-RKS iter 1: -451.88061523923523 3.44100e-01 5.51021e-03 DIIS/ADIIS @DF-RKS iter 2: -451.69079874919595 1.89816e-01 6.64500e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39971562409744 -7.08917e-01 6.39405e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40474413458463 -5.02851e-03 2.94091e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40605651768516 -1.31238e-03 7.04955e-05 DIIS @DF-RKS iter 6: -452.40612907816637 -7.25605e-05 1.37219e-05 DIIS @DF-RKS iter 7: -452.40613137284930 -2.29468e-06 6.04203e-06 DIIS @DF-RKS iter 8: -452.40613188277325 -5.09924e-07 2.49206e-06 DIIS @DF-RKS iter 9: -452.40613197647781 -9.37046e-08 9.17156e-07 DIIS @DF-RKS iter 10: -452.40613199058566 -1.41079e-08 2.65356e-07 DIIS @DF-RKS iter 11: -452.40613199152227 -9.36609e-10 1.66290e-07 DIIS @DF-RKS iter 12: -452.40613199199845 -4.76177e-10 2.95740e-08 DIIS @DF-RKS iter 13: -452.40613199201005 -1.15961e-11 1.72035e-08 DIIS @DF-RKS iter 14: -452.40613199201516 -5.11591e-12 5.13651e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999663797 ; deviation = -3.362e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.340041 2A -14.339015 3A -14.337949 4A -14.337693 5A -10.225754 6A -10.223613 7A -10.205473 8A -10.204309 9A -10.203878 10A -10.203345 11A -0.977428 12A -0.923560 13A -0.919901 14A -0.870421 15A -0.758372 16A -0.704095 17A -0.690456 18A -0.633984 19A -0.557598 20A -0.549683 21A -0.523320 22A -0.509460 23A -0.479026 24A -0.474317 25A -0.447876 26A -0.438167 27A -0.422331 28A -0.407482 29A -0.362517 30A -0.361386 31A -0.350974 32A -0.339800 33A -0.288765 34A -0.260343 35A -0.177936 36A -0.129780 Virtual: 37A 0.008939 38A 0.040919 39A 0.049902 40A 0.056923 41A 0.064147 42A 0.096238 43A 0.106017 44A 0.121384 45A 0.123758 46A 0.129109 47A 0.161201 48A 0.179895 49A 0.221763 50A 0.229953 51A 0.237681 52A 0.293866 53A 0.295634 54A 0.333257 55A 0.373888 56A 0.398240 57A 0.421855 58A 0.434895 59A 0.463256 60A 0.463647 61A 0.464232 62A 0.481902 63A 0.489842 64A 0.492510 65A 0.508773 66A 0.541872 67A 0.551604 68A 0.559971 69A 0.564859 70A 0.577617 71A 0.579344 72A 0.584065 73A 0.597348 74A 0.629420 75A 0.639003 76A 0.643600 77A 0.654339 78A 0.672401 79A 0.677132 80A 0.693915 81A 0.733649 82A 0.737815 83A 0.761376 84A 0.767826 85A 0.772286 86A 0.824771 87A 0.839961 88A 0.848638 89A 0.888117 90A 0.891299 91A 0.934522 92A 0.942932 93A 0.974267 94A 0.986967 95A 1.007875 96A 1.012641 97A 1.029384 98A 1.032480 99A 1.044793 100A 1.055557 101A 1.061850 102A 1.081152 103A 1.124530 104A 1.145578 105A 1.170890 106A 1.259000 107A 1.274092 108A 1.322578 109A 1.329613 110A 1.344560 111A 1.404767 112A 1.414005 113A 1.418179 114A 1.427058 115A 1.451222 116A 1.493161 117A 1.504206 118A 1.541888 119A 1.564881 120A 1.572543 121A 1.579630 122A 1.581443 123A 1.617972 124A 1.628756 125A 1.631644 126A 1.632148 127A 1.632678 128A 1.658482 129A 1.684867 130A 1.700066 131A 1.713758 132A 1.735749 133A 1.765112 134A 1.775581 135A 1.823897 136A 1.832771 137A 1.843578 138A 1.845883 139A 1.913038 140A 1.934613 141A 1.943755 142A 1.959199 143A 1.976017 144A 1.978604 145A 1.987179 146A 2.030923 147A 2.058452 148A 2.061015 149A 2.092264 150A 2.114983 151A 2.130546 152A 2.174274 153A 2.208724 154A 2.223786 155A 2.267468 156A 2.356652 157A 2.371925 158A 2.377717 159A 2.411326 160A 2.430867 161A 2.443063 162A 2.454973 163A 2.531859 164A 2.543946 165A 2.551097 166A 2.594072 167A 2.615463 168A 2.624111 169A 2.687746 170A 2.713754 171A 2.721588 172A 2.752615 173A 2.868650 174A 2.902650 175A 2.908589 176A 2.923957 177A 2.941751 178A 2.994545 179A 3.368250 180A 3.385162 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40613199201516 => Energetics <= Nuclear Repulsion Energy = 519.8291659759321419 One-Electron Energy = -1643.2903536959074700 Two-Electron Energy = 722.2699776061691637 DFT Exchange-Correlation Energy = -51.2030349882088345 Empirical Dispersion Energy = -0.0118868900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4061319920151618 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.9743275 287.9609666 0.9866391 Dipole Y : -30.8748567 30.6791822 -0.1956744 Dipole Z : 29.4660129 -30.3138169 -0.8478040 Magnitude : 1.3154911 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:47:50 2023 Module time: user time = 62.99 seconds = 1.05 minutes system time = 0.79 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 9788.33 seconds = 163.14 minutes system time = 209.45 seconds = 3.49 minutes total time = 976 seconds = 16.27 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:47:50 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.020866541223 -2.349116453235 -1.448399245447 14.003074004430 C 3.526295894021 -4.214384994812 -0.199586244354 12.000000000000 H 1.310486162083 1.412534798588 -4.420687195361 1.007825032230 C 3.058912179620 4.387373862803 -2.697053824815 12.000000000000 C 3.051214334686 0.148563562890 -1.206267908183 12.000000000000 H 2.449631317169 5.736807521368 -4.110111080567 1.007825032230 C 5.280991089681 -3.602125587219 1.531253161864 12.000000000000 H 6.304945854338 -5.054583895971 2.556396372993 1.007825032230 N 5.780846678012 -1.064692495241 2.254486323639 14.003074004430 C 4.783518135336 0.745645676109 0.534702232288 12.000000000000 H 7.663140922006 -0.780910851950 2.592098566463 1.007825032230 N 1.733988641062 2.039572898417 -2.626383549522 14.003074004430 N 5.492483155989 3.296275359803 1.027257264895 14.003074004430 H 1.775535637556 -2.810940849615 -3.315575304043 1.007825032230 H 5.715491057823 6.820016853647 -0.938639524920 1.007825032230 C 4.818638275642 4.971791815265 -0.961097797730 12.000000000000 H 7.366606189742 3.442726950189 1.474213916153 1.007825032230 H 3.060414883752 -6.161929469077 -0.611935935954 1.007825032230 Nuclear repulsion = 519.829165975932142 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375880 Total Blocks = 2765 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002349526514 0.000366898801 0.001003252105 2 -0.002883684026 -0.010249385976 -0.003563858645 3 -0.002536294355 -0.001441802050 -0.005507096482 4 -0.003834574661 0.004337905856 -0.008885571106 5 0.008235194565 0.002978132165 0.003437309219 6 0.001390185790 -0.002888537933 0.002982037446 7 0.005140574778 0.000923102938 0.005265621206 8 -0.001340546423 0.001671222757 -0.002383781048 9 -0.002127156888 0.001184914466 -0.003186937252 10 -0.002364730744 -0.000144882809 -0.000561696037 11 -0.000424713756 -0.000126990640 0.001170678770 12 0.001102820236 0.001465169438 0.007442718852 13 -0.001565962712 -0.002295779996 -0.002823042159 14 -0.000698313320 -0.000491525426 -0.000885698080 15 -0.000671054161 -0.001632491759 -0.000811588862 16 0.004014242195 0.000446554866 0.005566970156 17 -0.000338050466 0.000591530713 0.000846137592 18 0.001258198760 0.005291226259 0.000890329336 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:47:52 2023 Module time: user time = 23.21 seconds = 0.39 minutes system time = 0.51 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 9812.48 seconds = 163.54 minutes system time = 210.00 seconds = 3.50 minutes total time = 978 seconds = 16.30 minutes Psi4 stopped on: Monday, 04 September 2023 02:47PM Psi4 wall time for execution: 0:00:08.37 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.522228717462199, 0.8238146400137998, 0.7568265714814901, -6.9155382761228905, 0.9392554928892102, 1.6280529218402777, -7.66684548284969, -3.284318992064537, 0.22237009362343077, -8.70775499446352, -1.1072135526467703, 1.3430834194226517, -5.2596841442619136, -3.380939100081423, -0.6447556066415902, -7.537163549944361, 2.5504255972081977, 2.7903745513906846, -1.3197404426511545, 2.69326218174339, -0.12265622883763713, -2.5859525105397037, 2.5234616838051322, 1.3455271497468715, -3.655606172407661, -1.247409389488378, -0.6928033762145291, -3.2693789596888454, 4.298884039660132, 1.8103285042188106, -1.8073962914415795, -1.69816215569209, -0.3337217288055982, -4.454765006706971, -5.142043065521971, -1.3427891625759265, -10.291374355853254, -0.5173149410344342, 0.38707023501558097, -8.868585666139422, -4.934564103846931, 0.14237299409000068, 2.020866541223018, -2.3491164532345152, -1.4483992454466204, 3.5262958940213567, -4.214384994811955, -0.19958624435380154, 1.3104861620826171, 1.4125347985884555, -4.4206871953608715, 3.0589121796196466, 4.3873738628029955, -2.697053824815338, 3.051214334685942, 0.1485635628898659, -1.2062679081834502, 2.4496313171692616, 5.736807521367877, -4.110111080566701, 5.280991089680516, -3.6021255872191036, 1.5312531618639118, 6.304945854338255, -5.054583895971139, 2.5563963729925576, 5.780846678012398, -1.0646924952405572, 2.254486323639416, 4.783518135336274, 0.7456456761089356, 0.5347022322877838, 7.6631409220057325, -0.7809108519497349, 2.5920985664625693, 1.7339886410619023, 2.0395728984165515, -2.6263835495223775, 5.492483155988638, 3.296275359803271, 1.0272572648949958, 1.7755356375561504, -2.8109408496145103, -3.3155753040433, 5.715491057822998, 6.820016853646955, -0.9386395249202462, 4.818638275641779, 4.971791815264998, -0.9610977977303335, 7.366606189741509, 3.4427269501894298, 1.4742139161525323, 3.060414883751578, -6.161929469077302, -0.6119359359539346], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:47:52 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.522228717462 0.823814640014 0.756826571481 12.000000000000 C -6.915538276123 0.939255492889 1.628052921840 12.000000000000 C -7.666845482850 -3.284318992065 0.222370093623 12.000000000000 N -8.707754994464 -1.107213552647 1.343083419423 14.003074004430 C -5.259684144262 -3.380939100081 -0.644755606642 12.000000000000 H -7.537163549944 2.550425597208 2.790374551391 1.007825032230 H -1.319740442651 2.693262181743 -0.122656228838 1.007825032230 N -2.585952510540 2.523461683805 1.345527149747 14.003074004430 N -3.655606172408 -1.247409389488 -0.692803376215 14.003074004430 H -3.269378959689 4.298884039660 1.810328504219 1.007825032230 H -1.807396291442 -1.698162155692 -0.333721728806 1.007825032230 H -4.454765006707 -5.142043065522 -1.342789162576 1.007825032230 H -10.291374355853 -0.517314941034 0.387070235016 1.007825032230 H -8.868585666139 -4.934564103847 0.142372994090 1.007825032230 N 2.020866541223 -2.349116453235 -1.448399245447 14.003074004430 C 3.526295894021 -4.214384994812 -0.199586244354 12.000000000000 H 1.310486162083 1.412534798588 -4.420687195361 1.007825032230 C 3.058912179620 4.387373862803 -2.697053824815 12.000000000000 C 3.051214334686 0.148563562890 -1.206267908183 12.000000000000 H 2.449631317169 5.736807521368 -4.110111080567 1.007825032230 C 5.280991089681 -3.602125587219 1.531253161864 12.000000000000 H 6.304945854338 -5.054583895971 2.556396372993 1.007825032230 N 5.780846678012 -1.064692495241 2.254486323639 14.003074004430 C 4.783518135336 0.745645676109 0.534702232288 12.000000000000 H 7.663140922006 -0.780910851950 2.592098566463 1.007825032230 N 1.733988641062 2.039572898417 -2.626383549522 14.003074004430 N 5.492483155989 3.296275359803 1.027257264895 14.003074004430 H 1.775535637556 -2.810940849615 -3.315575304043 1.007825032230 H 5.715491057823 6.820016853647 -0.938639524920 1.007825032230 C 4.818638275642 4.971791815265 -0.961097797730 12.000000000000 H 7.366606189742 3.442726950189 1.474213916153 1.007825032230 H 3.060414883752 -6.161929469077 -0.611935935954 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02680 B = 0.00911 C = 0.00768 [cm^-1] Rotational constants: A = 803.44581 B = 273.03912 C = 230.11445 [MHz] Nuclear repulsion = 1192.013414642633052 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661831 Total Blocks = 4792 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.474 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2533 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7205 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.114 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2753537796E-04. Reciprocal condition number of the overlap matrix is 1.6253718149E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.82547841965584 -7.72825e+02 0.00000e+00 @DF-RKS iter 1: -772.33660633923796 4.88872e-01 4.30358e-03 DIIS/ADIIS @DF-RKS iter 2: -771.81922575304009 5.17381e-01 5.37369e-03 DIIS/ADIIS @DF-RKS iter 3: -773.25768500655658 -1.43846e+00 7.73700e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27438722868237 -1.67022e-02 5.32549e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28662001824216 -1.22328e-02 2.14922e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28884797827038 -2.22796e-03 6.13037e-05 DIIS @DF-RKS iter 7: -773.28902107941099 -1.73101e-04 1.08626e-05 DIIS @DF-RKS iter 8: -773.28902572878610 -4.64938e-06 3.99818e-06 DIIS @DF-RKS iter 9: -773.28902644670200 -7.17916e-07 1.16872e-06 DIIS @DF-RKS iter 10: -773.28902650003079 -5.33288e-08 5.32600e-07 DIIS @DF-RKS iter 11: -773.28902651293185 -1.29011e-08 1.98151e-07 DIIS @DF-RKS iter 12: -773.28902651476824 -1.83638e-09 6.18286e-08 DIIS @DF-RKS iter 13: -773.28902651493286 -1.64619e-10 2.42893e-08 DIIS @DF-RKS iter 14: -773.28902651495821 -2.53522e-11 1.04338e-08 DIIS @DF-RKS iter 15: -773.28902651496503 -6.82121e-12 2.47285e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000618069 ; deviation = 6.181e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.360224 2A -14.360069 3A -14.356326 4A -14.355937 5A -14.304835 6A -14.301267 7A -14.300025 8A -10.245238 9A -10.240386 10A -10.221534 11A -10.220536 12A -10.219170 13A -10.217719 14A -10.211090 15A -10.179127 16A -10.173443 17A -10.153587 18A -0.995906 19A -0.942867 20A -0.937979 21A -0.932266 22A -0.889202 23A -0.875957 24A -0.841915 25A -0.774848 26A -0.720121 27A -0.708828 28A -0.708054 29A -0.655174 30A -0.651264 31A -0.587767 32A -0.574618 33A -0.565767 34A -0.540332 35A -0.527163 36A -0.509695 37A -0.497382 38A -0.492284 39A -0.486447 40A -0.483871 41A -0.465308 42A -0.454823 43A -0.445454 44A -0.437699 45A -0.424453 46A -0.418845 47A -0.401395 48A -0.384907 49A -0.378138 50A -0.376653 51A -0.367025 52A -0.357603 53A -0.352551 54A -0.340281 55A -0.308426 56A -0.288091 57A -0.276493 58A -0.258054 59A -0.197110 60A -0.194060 61A -0.150207 62A -0.118284 Virtual: 63A -0.007649 64A 0.027733 65A 0.037443 66A 0.040394 67A 0.047035 68A 0.049695 69A 0.083405 70A 0.084821 71A 0.089325 72A 0.097564 73A 0.102595 74A 0.109130 75A 0.114447 76A 0.122426 77A 0.128207 78A 0.146346 79A 0.150013 80A 0.152448 81A 0.165515 82A 0.181782 83A 0.197788 84A 0.205426 85A 0.214033 86A 0.222265 87A 0.246004 88A 0.267947 89A 0.276040 90A 0.282641 91A 0.290388 92A 0.319007 93A 0.349432 94A 0.360130 95A 0.365595 96A 0.382301 97A 0.404558 98A 0.419405 99A 0.426630 100A 0.437607 101A 0.441973 102A 0.449019 103A 0.450688 104A 0.460003 105A 0.467789 106A 0.477039 107A 0.481125 108A 0.495279 109A 0.505104 110A 0.507531 111A 0.519582 112A 0.523528 113A 0.536729 114A 0.544275 115A 0.546967 116A 0.555381 117A 0.557325 118A 0.563900 119A 0.569629 120A 0.581249 121A 0.585289 122A 0.592517 123A 0.599590 124A 0.609027 125A 0.613091 126A 0.626683 127A 0.630663 128A 0.638888 129A 0.643982 130A 0.647145 131A 0.651238 132A 0.660549 133A 0.666056 134A 0.668338 135A 0.686482 136A 0.700078 137A 0.707025 138A 0.719388 139A 0.726410 140A 0.741741 141A 0.746753 142A 0.759485 143A 0.767736 144A 0.780043 145A 0.786637 146A 0.804999 147A 0.825658 148A 0.829299 149A 0.853644 150A 0.864156 151A 0.875735 152A 0.880795 153A 0.884314 154A 0.899242 155A 0.906073 156A 0.922310 157A 0.931235 158A 0.942150 159A 0.962538 160A 0.966422 161A 0.981528 162A 0.987022 163A 0.996332 164A 1.000179 165A 1.005713 166A 1.016038 167A 1.028243 168A 1.029655 169A 1.038673 170A 1.043105 171A 1.047800 172A 1.060806 173A 1.067905 174A 1.073649 175A 1.090387 176A 1.099191 177A 1.113913 178A 1.129966 179A 1.138646 180A 1.156726 181A 1.169469 182A 1.189279 183A 1.258401 184A 1.262036 185A 1.297579 186A 1.307640 187A 1.317973 188A 1.328880 189A 1.336971 190A 1.362702 191A 1.384825 192A 1.390217 193A 1.408271 194A 1.417465 195A 1.419391 196A 1.435828 197A 1.445172 198A 1.464158 199A 1.474295 200A 1.482397 201A 1.490328 202A 1.497426 203A 1.520752 204A 1.539823 205A 1.550642 206A 1.555589 207A 1.559966 208A 1.562999 209A 1.575915 210A 1.577504 211A 1.596938 212A 1.603863 213A 1.612923 214A 1.616369 215A 1.618086 216A 1.626422 217A 1.628885 218A 1.637514 219A 1.650792 220A 1.663256 221A 1.685691 222A 1.688172 223A 1.696834 224A 1.704479 225A 1.712614 226A 1.721547 227A 1.734238 228A 1.747851 229A 1.763229 230A 1.765313 231A 1.783890 232A 1.800365 233A 1.816019 234A 1.821042 235A 1.828386 236A 1.830591 237A 1.851170 238A 1.858549 239A 1.873711 240A 1.904106 241A 1.915514 242A 1.920485 243A 1.933535 244A 1.943781 245A 1.953348 246A 1.962849 247A 1.968058 248A 1.981610 249A 1.987540 250A 2.004781 251A 2.017138 252A 2.029612 253A 2.043891 254A 2.065052 255A 2.071211 256A 2.081957 257A 2.089274 258A 2.097455 259A 2.104243 260A 2.122772 261A 2.134878 262A 2.142515 263A 2.160524 264A 2.194497 265A 2.203733 266A 2.235227 267A 2.247044 268A 2.267273 269A 2.290707 270A 2.330400 271A 2.349033 272A 2.357282 273A 2.369253 274A 2.393627 275A 2.404178 276A 2.416321 277A 2.427087 278A 2.434222 279A 2.442986 280A 2.465723 281A 2.523309 282A 2.533119 283A 2.542800 284A 2.555284 285A 2.571075 286A 2.592234 287A 2.596313 288A 2.605691 289A 2.612639 290A 2.632816 291A 2.640952 292A 2.663165 293A 2.686920 294A 2.705571 295A 2.712647 296A 2.725178 297A 2.744145 298A 2.751854 299A 2.808839 300A 2.854701 301A 2.874516 302A 2.893513 303A 2.897265 304A 2.916291 305A 2.927399 306A 2.952071 307A 2.963454 308A 2.984005 309A 3.013489 310A 3.184764 311A 3.352601 312A 3.369290 313A 3.414969 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28902651496503 => Energetics <= Nuclear Repulsion Energy = 1192.0134146426330517 One-Electron Energy = -3416.0913161360422237 Two-Electron Energy = 1538.5221272140108795 DFT Exchange-Correlation Energy = -87.7058038955666603 Empirical Dispersion Energy = -0.0274483400000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2890265149649167 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.7700606 -0.4184131 2.3516475 Dipole Y : 0.6268695 -0.3015868 0.3252827 Dipole Z : -0.0639734 -1.2372235 -1.3011969 Magnitude : 2.7072437 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:48:10 2023 Module time: user time = 191.17 seconds = 3.19 minutes system time = 4.74 seconds = 0.08 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 10004.69 seconds = 166.74 minutes system time = 214.78 seconds = 3.58 minutes total time = 996 seconds = 16.60 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:48:10 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.522228717462 0.823814640014 0.756826571481 12.000000000000 C -6.915538276123 0.939255492889 1.628052921840 12.000000000000 C -7.666845482850 -3.284318992065 0.222370093623 12.000000000000 N -8.707754994464 -1.107213552647 1.343083419423 14.003074004430 C -5.259684144262 -3.380939100081 -0.644755606642 12.000000000000 H -7.537163549944 2.550425597208 2.790374551391 1.007825032230 H -1.319740442651 2.693262181743 -0.122656228838 1.007825032230 N -2.585952510540 2.523461683805 1.345527149747 14.003074004430 N -3.655606172408 -1.247409389488 -0.692803376215 14.003074004430 H -3.269378959689 4.298884039660 1.810328504219 1.007825032230 H -1.807396291442 -1.698162155692 -0.333721728806 1.007825032230 H -4.454765006707 -5.142043065522 -1.342789162576 1.007825032230 H -10.291374355853 -0.517314941034 0.387070235016 1.007825032230 H -8.868585666139 -4.934564103847 0.142372994090 1.007825032230 N 2.020866541223 -2.349116453235 -1.448399245447 14.003074004430 C 3.526295894021 -4.214384994812 -0.199586244354 12.000000000000 H 1.310486162083 1.412534798588 -4.420687195361 1.007825032230 C 3.058912179620 4.387373862803 -2.697053824815 12.000000000000 C 3.051214334686 0.148563562890 -1.206267908183 12.000000000000 H 2.449631317169 5.736807521368 -4.110111080567 1.007825032230 C 5.280991089681 -3.602125587219 1.531253161864 12.000000000000 H 6.304945854338 -5.054583895971 2.556396372993 1.007825032230 N 5.780846678012 -1.064692495241 2.254486323639 14.003074004430 C 4.783518135336 0.745645676109 0.534702232288 12.000000000000 H 7.663140922006 -0.780910851950 2.592098566463 1.007825032230 N 1.733988641062 2.039572898417 -2.626383549522 14.003074004430 N 5.492483155989 3.296275359803 1.027257264895 14.003074004430 H 1.775535637556 -2.810940849615 -3.315575304043 1.007825032230 H 5.715491057823 6.820016853647 -0.938639524920 1.007825032230 C 4.818638275642 4.971791815265 -0.961097797730 12.000000000000 H 7.366606189742 3.442726950189 1.474213916153 1.007825032230 H 3.060414883752 -6.161929469077 -0.611935935954 1.007825032230 Nuclear repulsion = 1192.013414642633052 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661831 Total Blocks = 4792 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000661250635 0.001013203898 -0.003789463444 2 0.002839885827 -0.004892282006 -0.003390164639 3 -0.020851409208 0.000254046357 0.007149172186 4 0.005662239162 -0.010475689213 -0.002182269863 5 0.017205188378 0.001860405639 -0.004476127570 6 -0.001357148704 0.005644189102 0.003740632656 7 0.003145839715 0.000509822992 -0.001320306815 8 0.001695148007 -0.016663240765 0.000214043683 9 -0.004603489273 0.002512809583 0.003801258836 10 -0.005159547660 0.013840587492 0.001769918646 11 -0.000321908515 -0.001262191497 0.000123250684 12 -0.001171896675 0.000763075135 0.000703313966 13 -0.001732014204 0.001273194209 -0.001025552771 14 0.004568845096 0.006275859772 0.000001294507 15 -0.000581321823 -0.000645301964 0.000693993213 16 -0.005356417472 -0.007194584209 -0.005918208031 17 -0.000891842067 -0.001391389061 -0.005975168281 18 -0.006741424322 0.000574760012 -0.008288973270 19 0.002905254208 0.002804852979 0.003424093389 20 0.001500196142 -0.002584907104 0.002887427007 21 0.006121557735 -0.000366459336 0.005458384227 22 -0.001328598952 0.001539594694 -0.002072804404 23 -0.001712027630 0.000936532278 0.000563676755 24 -0.002756125212 -0.000634126539 -0.003739025726 25 0.000235149860 -0.000215180443 0.000373891730 26 0.003222381925 0.002169512489 0.006774543789 27 -0.001226782998 -0.000541152676 0.000655488331 28 0.000093130130 -0.000597009108 -0.000728560581 29 -0.000691814958 -0.001440200559 -0.000667825054 30 0.004851695226 0.001746502584 0.004372001517 31 0.000311430139 0.000256907049 0.000032698952 32 0.001445945364 0.004878818087 0.000861612655 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:48:19 2023 Module time: user time = 77.03 seconds = 1.28 minutes system time = 1.96 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 10082.52 seconds = 168.04 minutes system time = 216.78 seconds = 3.61 minutes total time = 1005 seconds = 16.75 minutes Psi4 stopped on: Monday, 04 September 2023 02:48PM Psi4 wall time for execution: 0:00:26.90 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.522228717462199, 0.8238146400137998, 0.7568265714814901, -6.9155382761228905, 0.9392554928892102, 1.6280529218402777, -7.66684548284969, -3.284318992064537, 0.22237009362343077, -8.70775499446352, -1.1072135526467703, 1.3430834194226517, -5.2596841442619136, -3.380939100081423, -0.6447556066415902, -7.537163549944361, 2.5504255972081977, 2.7903745513906846, -1.3197404426511545, 2.69326218174339, -0.12265622883763713, -2.5859525105397037, 2.5234616838051322, 1.3455271497468715, -3.655606172407661, -1.247409389488378, -0.6928033762145291, -3.2693789596888454, 4.298884039660132, 1.8103285042188106, -1.8073962914415795, -1.69816215569209, -0.3337217288055982, -4.454765006706971, -5.142043065521971, -1.3427891625759265, -10.291374355853254, -0.5173149410344342, 0.38707023501558097, -8.868585666139422, -4.934564103846931, 0.14237299409000068, 2.020866541223018, -2.3491164532345152, -1.4483992454466204, 3.5262958940213567, -4.214384994811955, -0.19958624435380154, 1.3104861620826171, 1.4125347985884555, -4.4206871953608715, 3.0589121796196466, 4.3873738628029955, -2.697053824815338, 3.051214334685942, 0.1485635628898659, -1.2062679081834502, 2.4496313171692616, 5.736807521367877, -4.110111080566701, 5.280991089680516, -3.6021255872191036, 1.5312531618639118, 6.304945854338255, -5.054583895971139, 2.5563963729925576, 5.780846678012398, -1.0646924952405572, 2.254486323639416, 4.783518135336274, 0.7456456761089356, 0.5347022322877838, 7.6631409220057325, -0.7809108519497349, 2.5920985664625693, 1.7339886410619023, 2.0395728984165515, -2.6263835495223775, 5.492483155988638, 3.296275359803271, 1.0272572648949958, 1.7755356375561504, -2.8109408496145103, -3.3155753040433, 5.715491057822998, 6.820016853646955, -0.9386395249202462, 4.818638275641779, 4.971791815264998, -0.9610977977303335, 7.366606189741509, 3.4427269501894298, 1.4742139161525323, 3.060414883751578, -6.161929469077302, -0.6119359359539346], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:48:19 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.522228717462 0.823814640014 0.756826571481 12.000000000000 C -6.915538276123 0.939255492889 1.628052921840 12.000000000000 C -7.666845482850 -3.284318992065 0.222370093623 12.000000000000 N -8.707754994464 -1.107213552647 1.343083419423 14.003074004430 C -5.259684144262 -3.380939100081 -0.644755606642 12.000000000000 H -7.537163549944 2.550425597208 2.790374551391 1.007825032230 H -1.319740442651 2.693262181743 -0.122656228838 1.007825032230 N -2.585952510540 2.523461683805 1.345527149747 14.003074004430 N -3.655606172408 -1.247409389488 -0.692803376215 14.003074004430 H -3.269378959689 4.298884039660 1.810328504219 1.007825032230 H -1.807396291442 -1.698162155692 -0.333721728806 1.007825032230 H -4.454765006707 -5.142043065522 -1.342789162576 1.007825032230 H -10.291374355853 -0.517314941034 0.387070235016 1.007825032230 H -8.868585666139 -4.934564103847 0.142372994090 1.007825032230 Gh(N) 2.020866541223 -2.349116453235 -1.448399245447 14.003074004430 Gh(C) 3.526295894021 -4.214384994812 -0.199586244354 12.000000000000 Gh(H) 1.310486162083 1.412534798588 -4.420687195361 1.007825032230 Gh(C) 3.058912179620 4.387373862803 -2.697053824815 12.000000000000 Gh(C) 3.051214334686 0.148563562890 -1.206267908183 12.000000000000 Gh(H) 2.449631317169 5.736807521368 -4.110111080567 1.007825032230 Gh(C) 5.280991089681 -3.602125587219 1.531253161864 12.000000000000 Gh(H) 6.304945854338 -5.054583895971 2.556396372993 1.007825032230 Gh(N) 5.780846678012 -1.064692495241 2.254486323639 14.003074004430 Gh(C) 4.783518135336 0.745645676109 0.534702232288 12.000000000000 Gh(H) 7.663140922006 -0.780910851950 2.592098566463 1.007825032230 Gh(N) 1.733988641062 2.039572898417 -2.626383549522 14.003074004430 Gh(N) 5.492483155989 3.296275359803 1.027257264895 14.003074004430 Gh(H) 1.775535637556 -2.810940849615 -3.315575304043 1.007825032230 Gh(H) 5.715491057823 6.820016853647 -0.938639524920 1.007825032230 Gh(C) 4.818638275642 4.971791815265 -0.961097797730 12.000000000000 Gh(H) 7.366606189742 3.442726950189 1.474213916153 1.007825032230 Gh(H) 3.060414883752 -6.161929469077 -0.611935935954 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02680 B = 0.00911 C = 0.00768 [cm^-1] Rotational constants: A = 803.44581 B = 273.03912 C = 230.11445 [MHz] Nuclear repulsion = 295.560104057501405 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661831 Total Blocks = 4792 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.474 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2533 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7205 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.114 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2753537796E-04. Reciprocal condition number of the overlap matrix is 1.6253718149E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.51858824197757 -3.20519e+02 0.00000e+00 @DF-RKS iter 1: -320.40774833982840 1.10840e-01 2.98905e-03 DIIS/ADIIS @DF-RKS iter 2: -319.30170402763315 1.10604e+00 4.71313e-03 DIIS/ADIIS @DF-RKS iter 3: -320.78547997466382 -1.48378e+00 1.18283e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85254445551340 -6.70645e-02 4.63691e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85976165659451 -7.21720e-03 2.58134e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86287250995019 -3.11085e-03 9.53093e-05 DIIS @DF-RKS iter 7: -320.86331058540969 -4.38075e-04 1.84062e-05 DIIS @DF-RKS iter 8: -320.86332179148030 -1.12061e-05 1.01939e-05 DIIS @DF-RKS iter 9: -320.86332645758256 -4.66610e-06 1.64175e-06 DIIS @DF-RKS iter 10: -320.86332655551297 -9.79304e-08 7.79536e-07 DIIS @DF-RKS iter 11: -320.86332658390830 -2.83953e-08 1.32720e-07 DIIS @DF-RKS iter 12: -320.86332658481314 -9.04834e-10 3.20932e-08 DIIS @DF-RKS iter 13: -320.86332658487095 -5.78098e-11 1.21018e-08 DIIS @DF-RKS iter 14: -320.86332658487765 -6.70752e-12 4.39551e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000586415 ; deviation = 5.864e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339632 2A -14.339114 3A -14.321891 4A -10.238760 5A -10.200158 6A -10.194519 7A -10.181229 8A -0.962172 9A -0.901911 10A -0.872803 11A -0.733431 12A -0.681028 13A -0.613533 14A -0.536967 15A -0.514433 16A -0.508853 17A -0.470535 18A -0.448167 19A -0.425939 20A -0.402559 21A -0.385373 22A -0.363739 23A -0.314805 24A -0.283397 25A -0.221141 26A -0.143530 Virtual: 27A 0.012531 28A 0.024024 29A 0.047271 30A 0.070888 31A 0.084284 32A 0.092204 33A 0.103510 34A 0.107026 35A 0.121328 36A 0.132003 37A 0.136584 38A 0.144154 39A 0.154654 40A 0.168060 41A 0.200356 42A 0.212017 43A 0.217769 44A 0.228127 45A 0.243703 46A 0.257279 47A 0.271989 48A 0.284062 49A 0.290288 50A 0.323298 51A 0.330422 52A 0.337591 53A 0.341459 54A 0.345153 55A 0.398202 56A 0.402982 57A 0.406281 58A 0.414016 59A 0.424107 60A 0.439837 61A 0.447313 62A 0.460531 63A 0.463806 64A 0.473636 65A 0.482197 66A 0.496839 67A 0.500438 68A 0.507479 69A 0.524334 70A 0.527194 71A 0.536589 72A 0.547356 73A 0.548132 74A 0.559963 75A 0.573286 76A 0.593807 77A 0.599949 78A 0.608549 79A 0.619835 80A 0.623660 81A 0.629440 82A 0.644180 83A 0.651114 84A 0.675958 85A 0.679814 86A 0.693380 87A 0.703496 88A 0.710601 89A 0.714173 90A 0.729324 91A 0.733017 92A 0.752449 93A 0.758523 94A 0.771302 95A 0.777265 96A 0.791824 97A 0.801933 98A 0.816239 99A 0.826373 100A 0.841618 101A 0.845356 102A 0.860063 103A 0.865859 104A 0.888911 105A 0.909788 106A 0.917637 107A 0.926728 108A 0.934729 109A 0.967992 110A 0.975228 111A 0.980542 112A 0.989168 113A 1.014198 114A 1.017071 115A 1.021751 116A 1.035169 117A 1.044078 118A 1.046213 119A 1.071366 120A 1.072237 121A 1.087779 122A 1.133404 123A 1.149951 124A 1.164757 125A 1.198274 126A 1.259712 127A 1.299939 128A 1.331997 129A 1.360935 130A 1.388844 131A 1.397282 132A 1.410072 133A 1.428935 134A 1.436659 135A 1.453485 136A 1.466158 137A 1.498946 138A 1.529187 139A 1.552980 140A 1.572878 141A 1.581828 142A 1.590973 143A 1.610664 144A 1.627554 145A 1.637883 146A 1.644867 147A 1.655095 148A 1.668644 149A 1.673124 150A 1.703341 151A 1.709736 152A 1.712087 153A 1.728831 154A 1.736046 155A 1.742993 156A 1.748803 157A 1.753819 158A 1.770032 159A 1.771782 160A 1.785668 161A 1.802873 162A 1.814167 163A 1.823374 164A 1.829657 165A 1.847526 166A 1.860398 167A 1.882580 168A 1.902726 169A 1.920875 170A 1.932039 171A 1.936656 172A 1.949386 173A 1.956254 174A 1.964695 175A 1.967143 176A 1.981691 177A 1.989846 178A 2.001597 179A 2.015993 180A 2.020013 181A 2.029156 182A 2.042357 183A 2.047140 184A 2.053147 185A 2.062581 186A 2.072777 187A 2.075695 188A 2.084212 189A 2.090876 190A 2.091592 191A 2.117100 192A 2.119023 193A 2.139309 194A 2.158624 195A 2.186132 196A 2.192804 197A 2.204067 198A 2.210207 199A 2.225365 200A 2.241802 201A 2.245413 202A 2.254763 203A 2.268442 204A 2.303389 205A 2.306755 206A 2.330581 207A 2.346128 208A 2.357015 209A 2.367750 210A 2.375316 211A 2.390762 212A 2.401761 213A 2.407743 214A 2.426611 215A 2.436538 216A 2.444080 217A 2.458833 218A 2.491441 219A 2.496200 220A 2.506940 221A 2.520579 222A 2.534740 223A 2.558626 224A 2.566928 225A 2.573126 226A 2.587795 227A 2.596619 228A 2.611092 229A 2.636039 230A 2.649186 231A 2.668723 232A 2.688704 233A 2.697437 234A 2.702518 235A 2.707007 236A 2.727862 237A 2.748943 238A 2.762768 239A 2.767670 240A 2.788939 241A 2.799437 242A 2.827326 243A 2.851052 244A 2.882084 245A 2.906314 246A 2.914976 247A 2.934164 248A 2.951812 249A 2.965372 250A 2.986709 251A 3.007501 252A 3.048487 253A 3.087540 254A 3.125538 255A 3.127700 256A 3.152582 257A 3.200415 258A 3.208040 259A 3.210823 260A 3.232559 261A 3.246204 262A 3.360146 263A 3.386485 264A 3.419032 265A 3.518394 266A 3.583057 267A 3.649468 268A 3.681109 269A 3.686656 270A 3.728655 271A 3.745933 272A 3.764042 273A 3.795481 274A 3.796334 275A 3.872613 276A 3.930977 277A 3.956716 278A 4.046085 279A 4.067247 280A 4.170328 281A 4.239757 282A 4.243669 283A 4.327681 284A 4.433430 285A 4.458541 286A 4.509308 287A 4.614355 288A 4.627076 289A 4.715445 290A 4.765592 291A 4.769272 292A 4.790586 293A 5.145817 294A 5.179604 295A 5.453149 296A 5.501686 297A 5.522071 298A 5.697440 299A 5.719824 300A 5.759167 301A 5.798679 302A 5.875628 303A 5.942943 304A 18.110418 305A 18.137638 306A 18.198435 307A 18.610263 308A 18.684586 309A 18.760502 310A 25.223589 311A 25.260520 312A 25.306595 313A 25.346178 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86332658487765 => Energetics <= Nuclear Repulsion Energy = 295.5601040575014054 One-Electron Energy = -1019.4095183641105677 Two-Electron Energy = 439.4829634639611982 DFT Exchange-Correlation Energy = -36.4893574722297771 Empirical Dispersion Energy = -0.0075182700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8633265848776546 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.7837930 -288.3793797 0.4044132 Dipole Y : 31.4305746 -30.9807690 0.4498056 Dipole Z : -29.4896672 29.0765934 -0.4130738 Magnitude : 0.7324651 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:48:34 2023 Module time: user time = 159.75 seconds = 2.66 minutes system time = 3.20 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 10243.45 seconds = 170.72 minutes system time = 220.02 seconds = 3.67 minutes total time = 1020 seconds = 17.00 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:48:35 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.522228717462 0.823814640014 0.756826571481 12.000000000000 C -6.915538276123 0.939255492889 1.628052921840 12.000000000000 C -7.666845482850 -3.284318992065 0.222370093623 12.000000000000 N -8.707754994464 -1.107213552647 1.343083419423 14.003074004430 C -5.259684144262 -3.380939100081 -0.644755606642 12.000000000000 H -7.537163549944 2.550425597208 2.790374551391 1.007825032230 H -1.319740442651 2.693262181743 -0.122656228838 1.007825032230 N -2.585952510540 2.523461683805 1.345527149747 14.003074004430 N -3.655606172408 -1.247409389488 -0.692803376215 14.003074004430 H -3.269378959689 4.298884039660 1.810328504219 1.007825032230 H -1.807396291442 -1.698162155692 -0.333721728806 1.007825032230 H -4.454765006707 -5.142043065522 -1.342789162576 1.007825032230 H -10.291374355853 -0.517314941034 0.387070235016 1.007825032230 H -8.868585666139 -4.934564103847 0.142372994090 1.007825032230 Gh(N) 2.020866541223 -2.349116453235 -1.448399245447 14.003074004430 Gh(C) 3.526295894021 -4.214384994812 -0.199586244354 12.000000000000 Gh(H) 1.310486162083 1.412534798588 -4.420687195361 1.007825032230 Gh(C) 3.058912179620 4.387373862803 -2.697053824815 12.000000000000 Gh(C) 3.051214334686 0.148563562890 -1.206267908183 12.000000000000 Gh(H) 2.449631317169 5.736807521368 -4.110111080567 1.007825032230 Gh(C) 5.280991089681 -3.602125587219 1.531253161864 12.000000000000 Gh(H) 6.304945854338 -5.054583895971 2.556396372993 1.007825032230 Gh(N) 5.780846678012 -1.064692495241 2.254486323639 14.003074004430 Gh(C) 4.783518135336 0.745645676109 0.534702232288 12.000000000000 Gh(H) 7.663140922006 -0.780910851950 2.592098566463 1.007825032230 Gh(N) 1.733988641062 2.039572898417 -2.626383549522 14.003074004430 Gh(N) 5.492483155989 3.296275359803 1.027257264895 14.003074004430 Gh(H) 1.775535637556 -2.810940849615 -3.315575304043 1.007825032230 Gh(H) 5.715491057823 6.820016853647 -0.938639524920 1.007825032230 Gh(C) 4.818638275642 4.971791815265 -0.961097797730 12.000000000000 Gh(H) 7.366606189742 3.442726950189 1.474213916153 1.007825032230 Gh(H) 3.060414883752 -6.161929469077 -0.611935935954 1.007825032230 Nuclear repulsion = 295.560104057501405 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661831 Total Blocks = 4792 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.003941972892 0.003172370175 -0.003466078268 2 0.002234700752 -0.003208892749 -0.003025836405 3 -0.022021825354 -0.001014541513 0.006885253780 4 0.003730146513 -0.011833967954 -0.001501294252 5 0.018937748876 0.006826670071 -0.004098448691 6 -0.001319929614 0.005397781196 0.004480419107 7 0.007085340054 -0.002273008478 -0.003462929432 8 -0.003564066159 -0.016460671126 0.000327268146 9 -0.009787542448 0.000963036730 0.006330313357 10 -0.006201309130 0.013097682132 0.002568348867 11 0.003916810062 -0.001764837428 -0.003742364076 12 -0.000672517545 0.000165758078 0.000917537799 13 -0.001838545225 0.001120973845 -0.001978873239 14 0.004165483015 0.005953796036 0.000189167293 15 0.000284685489 -0.000113504926 0.000081104796 16 0.000038203622 -0.000031032387 0.000006264404 17 0.000255573372 0.000049854470 -0.000133539383 18 0.000039011898 0.000021757375 -0.000003034590 19 0.000243054363 -0.000139636675 -0.000227793751 20 0.000009730832 0.000000993483 -0.000010451748 21 0.000008944354 -0.000001584395 0.000015111363 22 -0.000000764913 -0.000002426221 0.000000540675 23 0.000017248794 -0.000011145538 0.000003444150 24 0.000068905076 -0.000026769112 -0.000037619946 25 0.000000199781 0.000000609877 -0.000000367441 26 0.000167242332 0.000120196423 -0.000050501406 27 0.000016077385 0.000029756772 0.000023525354 28 0.000176739312 -0.000043445033 -0.000059966357 29 -0.000003385339 0.000004473601 0.000005049614 30 0.000053348497 0.000004506027 -0.000029782246 31 0.000000819601 -0.000000734909 -0.000000561001 32 0.000005489852 -0.000004047977 -0.000002822572 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:48:43 2023 Module time: user time = 81.20 seconds = 1.35 minutes system time = 1.64 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 10325.25 seconds = 172.09 minutes system time = 221.69 seconds = 3.69 minutes total time = 1029 seconds = 17.15 minutes Psi4 stopped on: Monday, 04 September 2023 02:48PM Psi4 wall time for execution: 0:00:24.31 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.522228717462199, 0.8238146400137998, 0.7568265714814901, -6.9155382761228905, 0.9392554928892102, 1.6280529218402777, -7.66684548284969, -3.284318992064537, 0.22237009362343077, -8.70775499446352, -1.1072135526467703, 1.3430834194226517, -5.2596841442619136, -3.380939100081423, -0.6447556066415902, -7.537163549944361, 2.5504255972081977, 2.7903745513906846, -1.3197404426511545, 2.69326218174339, -0.12265622883763713, -2.5859525105397037, 2.5234616838051322, 1.3455271497468715, -3.655606172407661, -1.247409389488378, -0.6928033762145291, -3.2693789596888454, 4.298884039660132, 1.8103285042188106, -1.8073962914415795, -1.69816215569209, -0.3337217288055982, -4.454765006706971, -5.142043065521971, -1.3427891625759265, -10.291374355853254, -0.5173149410344342, 0.38707023501558097, -8.868585666139422, -4.934564103846931, 0.14237299409000068, 2.020866541223018, -2.3491164532345152, -1.4483992454466204, 3.5262958940213567, -4.214384994811955, -0.19958624435380154, 1.3104861620826171, 1.4125347985884555, -4.4206871953608715, 3.0589121796196466, 4.3873738628029955, -2.697053824815338, 3.051214334685942, 0.1485635628898659, -1.2062679081834502, 2.4496313171692616, 5.736807521367877, -4.110111080566701, 5.280991089680516, -3.6021255872191036, 1.5312531618639118, 6.304945854338255, -5.054583895971139, 2.5563963729925576, 5.780846678012398, -1.0646924952405572, 2.254486323639416, 4.783518135336274, 0.7456456761089356, 0.5347022322877838, 7.6631409220057325, -0.7809108519497349, 2.5920985664625693, 1.7339886410619023, 2.0395728984165515, -2.6263835495223775, 5.492483155988638, 3.296275359803271, 1.0272572648949958, 1.7755356375561504, -2.8109408496145103, -3.3155753040433, 5.715491057822998, 6.820016853646955, -0.9386395249202462, 4.818638275641779, 4.971791815264998, -0.9610977977303335, 7.366606189741509, 3.4427269501894298, 1.4742139161525323, 3.060414883751578, -6.161929469077302, -0.6119359359539346], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:48:43 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.522228717462 0.823814640014 0.756826571481 12.000000000000 Gh(C) -6.915538276123 0.939255492889 1.628052921840 12.000000000000 Gh(C) -7.666845482850 -3.284318992065 0.222370093623 12.000000000000 Gh(N) -8.707754994464 -1.107213552647 1.343083419423 14.003074004430 Gh(C) -5.259684144262 -3.380939100081 -0.644755606642 12.000000000000 Gh(H) -7.537163549944 2.550425597208 2.790374551391 1.007825032230 Gh(H) -1.319740442651 2.693262181743 -0.122656228838 1.007825032230 Gh(N) -2.585952510540 2.523461683805 1.345527149747 14.003074004430 Gh(N) -3.655606172408 -1.247409389488 -0.692803376215 14.003074004430 Gh(H) -3.269378959689 4.298884039660 1.810328504219 1.007825032230 Gh(H) -1.807396291442 -1.698162155692 -0.333721728806 1.007825032230 Gh(H) -4.454765006707 -5.142043065522 -1.342789162576 1.007825032230 Gh(H) -10.291374355853 -0.517314941034 0.387070235016 1.007825032230 Gh(H) -8.868585666139 -4.934564103847 0.142372994090 1.007825032230 N 2.020866541223 -2.349116453235 -1.448399245447 14.003074004430 C 3.526295894021 -4.214384994812 -0.199586244354 12.000000000000 H 1.310486162083 1.412534798588 -4.420687195361 1.007825032230 C 3.058912179620 4.387373862803 -2.697053824815 12.000000000000 C 3.051214334686 0.148563562890 -1.206267908183 12.000000000000 H 2.449631317169 5.736807521368 -4.110111080567 1.007825032230 C 5.280991089681 -3.602125587219 1.531253161864 12.000000000000 H 6.304945854338 -5.054583895971 2.556396372993 1.007825032230 N 5.780846678012 -1.064692495241 2.254486323639 14.003074004430 C 4.783518135336 0.745645676109 0.534702232288 12.000000000000 H 7.663140922006 -0.780910851950 2.592098566463 1.007825032230 N 1.733988641062 2.039572898417 -2.626383549522 14.003074004430 N 5.492483155989 3.296275359803 1.027257264895 14.003074004430 H 1.775535637556 -2.810940849615 -3.315575304043 1.007825032230 H 5.715491057823 6.820016853647 -0.938639524920 1.007825032230 C 4.818638275642 4.971791815265 -0.961097797730 12.000000000000 H 7.366606189742 3.442726950189 1.474213916153 1.007825032230 H 3.060414883752 -6.161929469077 -0.611935935954 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02680 B = 0.00911 C = 0.00768 [cm^-1] Rotational constants: A = 803.44581 B = 273.03912 C = 230.11445 [MHz] Nuclear repulsion = 519.829165975932142 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661831 Total Blocks = 4792 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.474 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2533 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7205 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.114 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2753537796E-04. Reciprocal condition number of the overlap matrix is 1.6253718149E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.22476232386805 -4.52225e+02 0.00000e+00 @DF-RKS iter 1: -451.88461081130163 3.40152e-01 3.16824e-03 DIIS/ADIIS @DF-RKS iter 2: -451.67312673444303 2.11484e-01 3.87998e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40463925126886 -7.31513e-01 3.83026e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40991160600504 -5.27235e-03 1.83356e-04 DIIS/ADIIS @DF-RKS iter 5: -452.41138697913578 -1.47537e-03 5.36625e-05 DIIS @DF-RKS iter 6: -452.41144862714697 -6.16480e-05 3.89168e-05 DIIS @DF-RKS iter 7: -452.41152919502906 -8.05679e-05 3.75328e-06 DIIS @DF-RKS iter 8: -452.41152973230396 -5.37275e-07 1.90526e-06 DIIS @DF-RKS iter 9: -452.41152989970072 -1.67397e-07 3.97927e-07 DIIS @DF-RKS iter 10: -452.41152990555554 -5.85482e-09 2.16133e-07 DIIS @DF-RKS iter 11: -452.41152990785571 -2.30017e-09 5.42027e-08 DIIS @DF-RKS iter 12: -452.41152990802016 -1.64448e-10 1.28551e-08 DIIS @DF-RKS iter 13: -452.41152990802669 -6.53699e-12 7.02821e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000095904 ; deviation = 9.590e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.342698 2A -14.342471 3A -14.341846 4A -14.341738 5A -10.228680 6A -10.225521 7A -10.207634 8A -10.206157 9A -10.205639 10A -10.204954 11A -0.979986 12A -0.926256 13A -0.922468 14A -0.873163 15A -0.760415 16A -0.706118 17A -0.692764 18A -0.636322 19A -0.559934 20A -0.551763 21A -0.525591 22A -0.511928 23A -0.481160 24A -0.476884 25A -0.450315 26A -0.440300 27A -0.424300 28A -0.409437 29A -0.364720 30A -0.363668 31A -0.353186 32A -0.342377 33A -0.291305 34A -0.262231 35A -0.180347 36A -0.133442 Virtual: 37A 0.006927 38A 0.036657 39A 0.047054 40A 0.054964 41A 0.061030 42A 0.081206 43A 0.094759 44A 0.101722 45A 0.116418 46A 0.119460 47A 0.123558 48A 0.128875 49A 0.141611 50A 0.159907 51A 0.178277 52A 0.186760 53A 0.202761 54A 0.219585 55A 0.227050 56A 0.233063 57A 0.240672 58A 0.267582 59A 0.285762 60A 0.294597 61A 0.302702 62A 0.306057 63A 0.331671 64A 0.340715 65A 0.374176 66A 0.383330 67A 0.397749 68A 0.403878 69A 0.408985 70A 0.420450 71A 0.435078 72A 0.438829 73A 0.459260 74A 0.462491 75A 0.473384 76A 0.477243 77A 0.491323 78A 0.494910 79A 0.507027 80A 0.512419 81A 0.521000 82A 0.533586 83A 0.539576 84A 0.553502 85A 0.555451 86A 0.558109 87A 0.575394 88A 0.578596 89A 0.587503 90A 0.589147 91A 0.616045 92A 0.623322 93A 0.628040 94A 0.636900 95A 0.650315 96A 0.653891 97A 0.667447 98A 0.672993 99A 0.679802 100A 0.686771 101A 0.697853 102A 0.714382 103A 0.722253 104A 0.727135 105A 0.751744 106A 0.757261 107A 0.761370 108A 0.765910 109A 0.771554 110A 0.797373 111A 0.803803 112A 0.812793 113A 0.838250 114A 0.847441 115A 0.860970 116A 0.867490 117A 0.890680 118A 0.899244 119A 0.919569 120A 0.931330 121A 0.941771 122A 0.965260 123A 0.970068 124A 0.986916 125A 0.996452 126A 1.004811 127A 1.012072 128A 1.016393 129A 1.033122 130A 1.038298 131A 1.048527 132A 1.052306 133A 1.062025 134A 1.071902 135A 1.085063 136A 1.087770 137A 1.135142 138A 1.144617 139A 1.148840 140A 1.172888 141A 1.268853 142A 1.275397 143A 1.316752 144A 1.328351 145A 1.331152 146A 1.394665 147A 1.412437 148A 1.412993 149A 1.423074 150A 1.426893 151A 1.437317 152A 1.448726 153A 1.494788 154A 1.498286 155A 1.538672 156A 1.561668 157A 1.568066 158A 1.574729 159A 1.583237 160A 1.598304 161A 1.615492 162A 1.617915 163A 1.628736 164A 1.629692 165A 1.635932 166A 1.651207 167A 1.662901 168A 1.672843 169A 1.681104 170A 1.697545 171A 1.707422 172A 1.712891 173A 1.730384 174A 1.733948 175A 1.742442 176A 1.753053 177A 1.765237 178A 1.773346 179A 1.776890 180A 1.792670 181A 1.809509 182A 1.825858 183A 1.835418 184A 1.842173 185A 1.853619 186A 1.862319 187A 1.890960 188A 1.915205 189A 1.932690 190A 1.943175 191A 1.946189 192A 1.952619 193A 1.959202 194A 1.966550 195A 1.970305 196A 1.980818 197A 1.993371 198A 1.999669 199A 2.011523 200A 2.037387 201A 2.041601 202A 2.051668 203A 2.065176 204A 2.081424 205A 2.093446 206A 2.098219 207A 2.109658 208A 2.113205 209A 2.132347 210A 2.140373 211A 2.148463 212A 2.167603 213A 2.174356 214A 2.191987 215A 2.210927 216A 2.227438 217A 2.236248 218A 2.247503 219A 2.258375 220A 2.273274 221A 2.292736 222A 2.304127 223A 2.321832 224A 2.348929 225A 2.359942 226A 2.362218 227A 2.374768 228A 2.386244 229A 2.393807 230A 2.400704 231A 2.409063 232A 2.422976 233A 2.436048 234A 2.447903 235A 2.453618 236A 2.464691 237A 2.501943 238A 2.508937 239A 2.528703 240A 2.545299 241A 2.547213 242A 2.571966 243A 2.583556 244A 2.603236 245A 2.609101 246A 2.624126 247A 2.633285 248A 2.642079 249A 2.670750 250A 2.676410 251A 2.698248 252A 2.721361 253A 2.727126 254A 2.751013 255A 2.758702 256A 2.787515 257A 2.794461 258A 2.853456 259A 2.872443 260A 2.883036 261A 2.899153 262A 2.906561 263A 2.927954 264A 2.940751 265A 2.956161 266A 2.966447 267A 2.997578 268A 3.014875 269A 3.066838 270A 3.093379 271A 3.178880 272A 3.219538 273A 3.230597 274A 3.307811 275A 3.366814 276A 3.381466 277A 3.385574 278A 3.607857 279A 3.618471 280A 3.639262 281A 3.670237 282A 3.680219 283A 3.735819 284A 3.745177 285A 3.808881 286A 3.883105 287A 3.896994 288A 4.051027 289A 4.091983 290A 4.177683 291A 4.309788 292A 4.341956 293A 4.436629 294A 4.482238 295A 4.646059 296A 4.773678 297A 4.780609 298A 4.832063 299A 5.153104 300A 5.457168 301A 5.512164 302A 5.710705 303A 5.759260 304A 5.864765 305A 5.913505 306A 5.962536 307A 18.107200 308A 18.147958 309A 18.602761 310A 18.706332 311A 25.242637 312A 25.311872 313A 25.356115 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41152990802669 => Energetics <= Nuclear Repulsion Energy = 519.8291659759321419 One-Electron Energy = -1643.1324221596476036 Two-Electron Energy = 722.0968388906746895 DFT Exchange-Correlation Energy = -51.1932257249860285 Empirical Dispersion Energy = -0.0118868900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4115299080266936 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.8153054 287.9609666 1.1456612 Dipole Y : -30.8631675 30.6791822 -0.1839853 Dipole Z : 29.4673622 -30.3138169 -0.8464547 Magnitude : 1.4362715 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:48:58 2023 Module time: user time = 154.33 seconds = 2.57 minutes system time = 3.10 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 10481.14 seconds = 174.69 minutes system time = 224.85 seconds = 3.75 minutes total time = 1044 seconds = 17.40 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:48:58 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.522228717462 0.823814640014 0.756826571481 12.000000000000 Gh(C) -6.915538276123 0.939255492889 1.628052921840 12.000000000000 Gh(C) -7.666845482850 -3.284318992065 0.222370093623 12.000000000000 Gh(N) -8.707754994464 -1.107213552647 1.343083419423 14.003074004430 Gh(C) -5.259684144262 -3.380939100081 -0.644755606642 12.000000000000 Gh(H) -7.537163549944 2.550425597208 2.790374551391 1.007825032230 Gh(H) -1.319740442651 2.693262181743 -0.122656228838 1.007825032230 Gh(N) -2.585952510540 2.523461683805 1.345527149747 14.003074004430 Gh(N) -3.655606172408 -1.247409389488 -0.692803376215 14.003074004430 Gh(H) -3.269378959689 4.298884039660 1.810328504219 1.007825032230 Gh(H) -1.807396291442 -1.698162155692 -0.333721728806 1.007825032230 Gh(H) -4.454765006707 -5.142043065522 -1.342789162576 1.007825032230 Gh(H) -10.291374355853 -0.517314941034 0.387070235016 1.007825032230 Gh(H) -8.868585666139 -4.934564103847 0.142372994090 1.007825032230 N 2.020866541223 -2.349116453235 -1.448399245447 14.003074004430 C 3.526295894021 -4.214384994812 -0.199586244354 12.000000000000 H 1.310486162083 1.412534798588 -4.420687195361 1.007825032230 C 3.058912179620 4.387373862803 -2.697053824815 12.000000000000 C 3.051214334686 0.148563562890 -1.206267908183 12.000000000000 H 2.449631317169 5.736807521368 -4.110111080567 1.007825032230 C 5.280991089681 -3.602125587219 1.531253161864 12.000000000000 H 6.304945854338 -5.054583895971 2.556396372993 1.007825032230 N 5.780846678012 -1.064692495241 2.254486323639 14.003074004430 C 4.783518135336 0.745645676109 0.534702232288 12.000000000000 H 7.663140922006 -0.780910851950 2.592098566463 1.007825032230 N 1.733988641062 2.039572898417 -2.626383549522 14.003074004430 N 5.492483155989 3.296275359803 1.027257264895 14.003074004430 H 1.775535637556 -2.810940849615 -3.315575304043 1.007825032230 H 5.715491057823 6.820016853647 -0.938639524920 1.007825032230 C 4.818638275642 4.971791815265 -0.961097797730 12.000000000000 H 7.366606189742 3.442726950189 1.474213916153 1.007825032230 H 3.060414883752 -6.161929469077 -0.611935935954 1.007825032230 Nuclear repulsion = 519.829165975932142 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661831 Total Blocks = 4792 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000089632177 0.000033700521 -0.000070247668 2 -0.000020642839 0.000000263501 0.000026012340 3 -0.000018363045 -0.000003779549 0.000008446049 4 0.000004272486 -0.000000710762 -0.000001472797 5 -0.000042907809 0.000010008177 -0.000007324531 6 0.000001640983 0.000001327756 -0.000000535056 7 -0.000195135107 0.000267422411 0.000504570992 8 -0.000120954936 -0.000096022531 0.000175763302 9 -0.000199625821 0.000023980983 -0.000100339928 10 -0.000046806007 0.000004426184 0.000024506702 11 -0.000355491093 0.000055536379 0.000908534986 12 -0.000072361231 -0.000032480497 0.000013656658 13 -0.000000294450 -0.000000243312 0.000000042285 14 -0.000000120362 0.000000166961 0.000000027884 15 -0.002041083501 -0.000339334031 0.000620021853 16 -0.003324614268 -0.009622471944 -0.004039977865 17 -0.002040820616 -0.001548839021 -0.005990817824 18 -0.004499436471 0.003758031529 -0.008821760609 19 0.007209134024 0.002959603642 0.004210699823 20 0.001482777864 -0.002834555379 0.002890032354 21 0.005328934055 0.000557889553 0.005297858518 22 -0.001374123325 0.001641387701 -0.002276414004 23 -0.001865219594 0.001179207833 -0.002189702762 24 -0.002565405055 -0.000351062512 -0.001301539653 25 -0.000265761097 -0.000139692878 0.000981996031 26 0.001584708206 0.001805605035 0.006149907652 27 -0.001058084571 -0.001589971712 -0.001962175321 28 -0.000097102840 -0.000573430182 -0.001322942691 29 -0.000677329521 -0.001568684180 -0.000788071058 30 0.004182511852 0.000699714396 0.005615720209 31 -0.000169290233 0.000502105837 0.000608632325 32 0.001342309741 0.005150592010 0.000861606171 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:49:07 2023 Module time: user time = 81.21 seconds = 1.35 minutes system time = 1.65 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 10562.64 seconds = 176.04 minutes system time = 226.52 seconds = 3.78 minutes total time = 1053 seconds = 17.55 minutes Psi4 stopped on: Monday, 04 September 2023 02:49PM Psi4 wall time for execution: 0:00:23.83 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.268000270624 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.282170292684 -0.014170022061 -8.891823086750 -0.014170022061 -8.891823086750 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.52222872 0.82381464 0.75682657 6.000000 12.000000 -6.91553828 0.93925549 1.62805292 6.000000 12.000000 -7.66684548 -3.28431899 0.22237009 7.000000 14.003074 -8.70775499 -1.10721355 1.34308342 6.000000 12.000000 -5.25968414 -3.38093910 -0.64475561 1.000000 1.007825 -7.53716355 2.55042560 2.79037455 1.000000 1.007825 -1.31974044 2.69326218 -0.12265623 7.000000 14.003074 -2.58595251 2.52346168 1.34552715 7.000000 14.003074 -3.65560617 -1.24740939 -0.69280338 1.000000 1.007825 -3.26937896 4.29888404 1.81032850 1.000000 1.007825 -1.80739629 -1.69816216 -0.33372173 1.000000 1.007825 -4.45476501 -5.14204307 -1.34278916 1.000000 1.007825 -10.29137436 -0.51731494 0.38707024 1.000000 1.007825 -8.86858567 -4.93456410 0.14237299 7.000000 14.003074 2.02086654 -2.34911645 -1.44839925 6.000000 12.000000 3.52629589 -4.21438499 -0.19958624 1.000000 1.007825 1.31048616 1.41253480 -4.42068720 6.000000 12.000000 3.05891218 4.38737386 -2.69705382 6.000000 12.000000 3.05121433 0.14856356 -1.20626791 1.000000 1.007825 2.44963132 5.73680752 -4.11011108 6.000000 12.000000 5.28099109 -3.60212559 1.53125316 1.000000 1.007825 6.30494585 -5.05458390 2.55639637 7.000000 14.003074 5.78084668 -1.06469250 2.25448632 6.000000 12.000000 4.78351814 0.74564568 0.53470223 1.000000 1.007825 7.66314092 -0.78091085 2.59209857 7.000000 14.003074 1.73398864 2.03957290 -2.62638355 7.000000 14.003074 5.49248316 3.29627536 1.02725726 1.000000 1.007825 1.77553564 -2.81094085 -3.31557530 1.000000 1.007825 5.71549106 6.82001685 -0.93863952 6.000000 12.000000 4.81863828 4.97179182 -0.96109780 1.000000 1.007825 7.36660619 3.44272695 1.47421392 1.000000 1.007825 3.06041488 -6.16192947 -0.61193594 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.522229 -2.393060 Y(1) = 0.823815 0.435944 Z(1) = 0.756827 0.400495 X(2) = -6.915538 -3.659545 Y(2) = 0.939255 0.497033 Z(2) = 1.628053 0.861529 X(3) = -7.666845 -4.057120 Y(3) = -3.284319 -1.737987 Z(3) = 0.222370 0.117673 X(4) = -8.707755 -4.607945 Y(4) = -1.107214 -0.585912 Z(4) = 1.343083 0.710729 X(5) = -5.259684 -2.783305 Y(5) = -3.380939 -1.789116 Z(5) = -0.644756 -0.341190 X(6) = -7.537164 -3.988495 Y(6) = 2.550426 1.349627 Z(6) = 2.790375 1.476603 X(7) = -1.319740 -0.698377 Y(7) = 2.693262 1.425213 Z(7) = -0.122656 -0.064907 X(8) = -2.585953 -1.368427 Y(8) = 2.523462 1.335358 Z(8) = 1.345527 0.712022 X(9) = -3.655606 -1.934463 Y(9) = -1.247409 -0.660101 Z(9) = -0.692803 -0.366616 X(10) = -3.269379 -1.730081 Y(10) = 4.298884 2.274871 Z(10) = 1.810329 0.957985 X(11) = -1.807396 -0.956433 Y(11) = -1.698162 -0.898629 Z(11) = -0.333722 -0.176598 X(12) = -4.454765 -2.357360 Y(12) = -5.142043 -2.721052 Z(12) = -1.342789 -0.710573 X(13) = -10.291374 -5.445961 Y(13) = -0.517315 -0.273751 Z(13) = 0.387070 0.204829 X(14) = -8.868586 -4.693053 Y(14) = -4.934564 -2.611259 Z(14) = 0.142373 0.075341 X(15) = 2.020867 1.069397 Y(15) = -2.349116 -1.243099 Z(15) = -1.448399 -0.766460 X(16) = 3.526296 1.866035 Y(16) = -4.214385 -2.230156 Z(16) = -0.199586 -0.105616 X(17) = 1.310486 0.693479 Y(17) = 1.412535 0.747481 Z(17) = -4.420687 -2.339327 X(18) = 3.058912 1.618707 Y(18) = 4.387374 2.321698 Z(18) = -2.697054 -1.427219 X(19) = 3.051214 1.614633 Y(19) = 0.148564 0.078616 Z(19) = -1.206268 -0.638329 X(20) = 2.449631 1.296289 Y(20) = 5.736808 3.035788 Z(20) = -4.110111 -2.174977 X(21) = 5.280991 2.794580 Y(21) = -3.602126 -1.906163 Z(21) = 1.531253 0.810304 X(22) = 6.304946 3.336434 Y(22) = -5.054584 -2.674771 Z(22) = 2.556396 1.352787 X(23) = 5.780847 3.059092 Y(23) = -1.064692 -0.563411 Z(23) = 2.254486 1.193023 X(24) = 4.783518 2.531329 Y(24) = 0.745646 0.394579 Z(24) = 0.534702 0.282952 X(25) = 7.663141 4.055160 Y(25) = -0.780911 -0.413240 Z(25) = 2.592099 1.371679 X(26) = 1.733989 0.917587 Y(26) = 2.039573 1.079295 Z(26) = -2.626384 -1.389822 X(27) = 5.492483 2.906497 Y(27) = 3.296275 1.744314 Z(27) = 1.027257 0.543601 X(28) = 1.775536 0.939573 Y(28) = -2.810941 -1.487486 Z(28) = -3.315575 -1.754527 X(29) = 5.715491 3.024508 Y(29) = 6.820017 3.608997 Z(29) = -0.938640 -0.496707 X(30) = 4.818638 2.549914 Y(30) = 4.971792 2.630959 Z(30) = -0.961098 -0.508591 X(31) = 7.366606 3.898240 Y(31) = 3.442727 1.821813 Z(31) = 1.474214 0.780120 X(32) = 3.060415 1.619502 Y(32) = -6.161929 -3.260753 Z(32) = -0.611936 -0.323823 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.39306 -0.00520 0.00277 -2.39029 Y(1) 0.43594 -0.00930 0.00278 0.43872 Z(1) 0.40050 0.03167 -0.00860 0.39189 X(2) -3.65955 -0.02374 -0.00998 -3.66953 Y(2) 0.49703 0.04141 0.00071 0.49774 Z(2) 0.86153 0.02861 0.01151 0.87304 X(3) -4.05712 0.17130 0.02415 -4.03297 Y(3) -1.73799 -0.00219 -0.00451 -1.74250 Z(3) 0.11767 -0.05883 -0.00970 0.10797 X(4) -4.60795 -0.04797 -0.00785 -4.61580 Y(4) -0.58591 0.08548 0.00180 -0.58411 Z(4) 0.71073 0.01857 0.00737 0.71810 X(5) -2.78330 -0.14098 -0.02154 -2.80485 Y(5) -1.78912 -0.01433 -0.00092 -1.79004 Z(5) -0.34119 0.03811 0.00671 -0.33448 X(6) -3.98850 0.01122 -0.00172 -3.99022 Y(6) 1.34963 -0.04645 -0.00320 1.34643 Z(6) 1.47660 -0.03091 -0.00499 1.47161 X(7) -0.69838 -0.02793 -0.01106 -0.70943 Y(7) 1.42521 -0.00215 0.00644 1.43166 Z(7) -0.06491 0.01700 -0.01161 -0.07651 X(8) -1.36843 -0.01805 -0.00091 -1.36933 Y(8) 1.33536 0.13729 0.00351 1.33887 Z(8) 0.71202 0.00066 0.00903 0.72105 X(9) -1.93446 0.02920 -0.00205 -1.93651 Y(9) -0.66010 -0.02018 -0.00632 -0.66642 Z(9) -0.36662 -0.02956 -0.00666 -0.37328 X(10) -1.73008 0.04109 0.00058 -1.72950 Y(10) 2.27487 -0.11422 -0.01085 2.26402 Z(10) 0.95798 -0.01536 0.00823 0.96622 X(11) -0.95643 -0.00045 -0.00011 -0.95655 Y(11) -0.89863 0.01164 -0.00430 -0.90293 Z(11) -0.17660 0.00246 0.00298 -0.17362 X(12) -2.35736 0.00895 -0.00471 -2.36207 Y(12) -2.72105 -0.00679 0.00861 -2.71244 Z(12) -0.71057 -0.00563 0.00261 -0.70796 X(13) -5.44596 0.01447 0.00304 -5.44292 Y(13) -0.27375 -0.01056 0.00400 -0.26975 Z(13) 0.20483 0.00805 -0.00587 0.19896 X(14) -4.69305 -0.03777 -0.00081 -4.69387 Y(14) -2.61126 -0.05177 0.00055 -2.61071 Z(14) 0.07534 -0.00009 0.00357 0.07891 X(15) 1.06940 0.00968 -0.00027 1.06913 Y(15) -1.24310 -0.00144 0.00156 -1.24154 Z(15) -0.76646 -0.00821 0.00366 -0.76280 X(16) 1.86604 0.04081 0.00657 1.87261 Y(16) -2.23016 0.06418 0.00596 -2.22419 Z(16) -0.10562 0.04489 0.00166 -0.10396 X(17) 0.69348 0.01354 0.00910 0.70258 Y(17) 0.74748 0.01099 0.00179 0.74927 Z(17) -2.33933 0.04414 0.00581 -2.33352 X(18) 1.61871 0.05038 0.00842 1.62713 Y(18) 2.32170 -0.00933 -0.00210 2.31960 Z(18) -1.42722 0.06879 0.00384 -1.42338 X(19) 1.61463 -0.03039 0.00850 1.62313 Y(19) 0.07862 -0.02441 -0.00311 0.07551 Z(19) -0.63833 -0.02372 -0.00933 -0.64765 X(20) 1.29629 -0.01152 0.00160 1.29789 Y(20) 3.03579 0.02175 -0.00068 3.03511 Z(20) -2.17498 -0.02463 0.00442 -2.17056 X(21) 2.79458 -0.04881 -0.00293 2.79165 Y(21) -1.90616 -0.00000 0.00179 -1.90437 Z(21) 0.81030 -0.04458 -0.00406 0.80625 X(22) 3.33643 0.01066 -0.00614 3.33030 Y(22) -2.67477 -0.01295 0.00342 -2.67135 Z(22) 1.35279 0.01797 0.00301 1.35580 X(23) 3.05909 0.01641 -0.00367 3.05542 Y(23) -0.56341 -0.00785 0.00106 -0.56235 Z(23) 1.19302 0.00360 0.00106 1.19409 X(24) 2.53133 0.02162 0.01128 2.54261 Y(24) 0.39458 0.00331 -0.00151 0.39307 Z(24) 0.28295 0.02440 -0.00449 0.27846 X(25) 4.05516 -0.00063 0.00007 4.05523 Y(25) -0.41324 0.00167 -0.00159 -0.41483 Z(25) 1.37168 -0.00464 -0.01038 1.36130 X(26) 0.91759 -0.02120 -0.00168 0.91591 Y(26) 1.07930 -0.01408 -0.00058 1.07872 Z(26) -1.38982 -0.06688 -0.00082 -1.39064 X(27) 2.90650 0.01442 -0.00429 2.90221 Y(27) 1.74431 0.01052 -0.00017 1.74415 Z(27) 0.54360 0.00189 0.00180 0.54540 X(28) 0.93957 0.00564 0.01168 0.95125 Y(28) -1.48749 0.00389 0.00188 -1.48561 Z(28) -1.75453 0.00191 0.00183 -1.75269 X(29) 3.02451 0.00562 -0.00606 3.01845 Y(29) 3.60900 0.01243 -0.00293 3.60607 Z(29) -0.49671 0.00574 0.00331 -0.49340 X(30) 2.54991 -0.03815 -0.00167 2.54824 Y(30) 2.63096 -0.01227 -0.00238 2.62858 Z(30) -0.50859 -0.03586 -0.00304 -0.51163 X(31) 3.89824 -0.00117 -0.00020 3.89804 Y(31) 1.82181 -0.00286 -0.00332 1.81849 Z(31) 0.78012 -0.00223 -0.00762 0.77250 X(32) 1.61950 -0.01117 -0.00021 1.61929 Y(32) -3.26075 -0.04139 0.00266 -3.25810 Z(32) -0.32382 -0.00736 0.00470 -0.31912 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 12 -773.28217029 -2.18e-03 2.08e-02 4.82e-03 o 4.56e-02 1.18e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3902868153 0.4387200144 0.3918903983 C -3.6695251753 0.4977439314 0.8730403080 C -4.0329684598 -1.7424962029 0.1079690542 N -4.6157999659 -0.5841099700 0.7181023794 C -2.8048481302 -1.7900380077 -0.3344754560 H -3.9902180046 1.3464297173 1.4716115588 H -0.7094342405 1.4316563256 -0.0765148984 N -1.3693334282 1.3388710970 0.7210480465 N -1.9365143892 -0.6664185180 -0.3732760687 H -1.7295017938 2.2640205870 0.9662168580 H -0.9565452125 -0.9029267450 -0.1736153317 H -2.3620737271 -2.7124415014 -0.7079638417 H -5.4429169910 -0.2697470903 0.1989563306 H -4.6938672445 -2.6107056679 0.0789058890 N 1.0691265452 -1.2415428511 -0.7627979630 C 1.8726067924 -2.2241949046 -0.1039585630 H 0.7025755344 0.7492681114 -2.3335163530 C 1.6271271597 2.3195953044 -1.4233835019 C 1.6231310383 0.0755105307 -0.6476546884 H 1.2978920927 3.0351069074 -2.1705559665 C 2.7916534771 -1.9043704499 0.8062461259 H 3.3302965828 -2.6713458284 1.3557965698 N 3.0554240007 -0.5623549394 1.1940864472 C 2.5426130061 0.3930707095 0.2784593355 H 4.0552292005 -0.4148286259 1.3613032054 N 0.9159079421 1.0787194613 -1.3906385697 N 2.9022059973 1.7441458344 0.5454042256 H 0.9512525343 -1.4856052278 -1.7526947781 H 3.0184498462 3.6060721153 -0.4934001449 C 2.5482449827 2.6285753684 -0.5116279754 H 3.8980430538 1.8184893186 0.7725025760 H 1.6192893754 -3.2580972577 -0.3191214484 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.390286815285 0.438720014437 0.391890398262 C -3.669525175303 0.497743931367 0.873040307962 C -4.032968459807 -1.742496202866 0.107969054240 N -4.615799965898 -0.584109969981 0.718102379395 C -2.804848130154 -1.790038007697 -0.334475456021 H -3.990218004613 1.346429717330 1.471611558823 H -0.709434240458 1.431656325595 -0.076514898363 N -1.369333428210 1.338871096958 0.721048046476 N -1.936514389218 -0.666418518035 -0.373276068703 H -1.729501793828 2.264020586952 0.966216857960 H -0.956545212530 -0.902926744986 -0.173615331653 H -2.362073727099 -2.712441501409 -0.707963841729 H -5.442916991014 -0.269747090334 0.198956330551 H -4.693867244523 -2.610705667930 0.078905888959 N 1.069126545230 -1.241542851094 -0.762797962956 C 1.872606792421 -2.224194904606 -0.103958562955 H 0.702575534414 0.749268111351 -2.333516353038 C 1.627127159667 2.319595304403 -1.423383501926 C 1.623131038346 0.075510530684 -0.647654688431 H 1.297892092671 3.035106907432 -2.170555966463 C 2.791653477107 -1.904370449899 0.806246125857 H 3.330296582758 -2.671345828388 1.355796569778 N 3.055424000748 -0.562354939384 1.194086447196 C 2.542613006060 0.393070709453 0.278459335548 H 4.055229200508 -0.414828625864 1.361303205380 N 0.915907942110 1.078719461283 -1.390638569709 N 2.902205997304 1.744145834406 0.545404225557 H 0.951252534305 -1.485605227844 -1.752694778052 H 3.018449846166 3.606072115309 -0.493400144924 C 2.548244982730 2.628575368404 -0.511627975361 H 3.898043053777 1.818489318644 0.772502576016 H 1.619289375410 -3.258097257694 -0.319121448399 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.51698744218199, 0.8290606730433889, 0.7405655239115055, -6.934397591795597, 0.9405997108916411, 1.6498070785327452, -7.621205861644824, -3.2928405980673467, 0.2040319425387172, -8.722597785445661, -1.1038078704136272, 1.3570168270954126, -5.300394789494024, -3.3826815887068147, -0.6320670075678347, -7.540419209589876, 2.5443834129305745, 2.7809428092332604, -1.3406364184881885, 2.705438361153288, -0.14459220242391357, -2.587665153751337, 2.5300996905414133, 1.3625833311364948, -3.6594818336306107, -1.2593484840195954, -0.7053895390357212, -3.2682847238238275, 4.278378851737468, 1.8258852393446918, -1.8076084782993695, -1.7062842593752983, -0.3280854280038087, -4.463672432356446, -5.125771568988171, -1.3378577675956589, -10.285622436616979, -0.5097481238707656, 0.37597297566829313, -8.870123561406206, -4.933518706568344, 0.14911051981890147], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:49:08 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516987442182 0.829060673043 0.740565523912 12.000000000000 C -6.934397591796 0.940599710892 1.649807078533 12.000000000000 C -7.621205861645 -3.292840598067 0.204031942539 12.000000000000 N -8.722597785446 -1.103807870414 1.357016827095 14.003074004430 C -5.300394789494 -3.382681588707 -0.632067007568 12.000000000000 H -7.540419209590 2.544383412931 2.780942809233 1.007825032230 H -1.340636418488 2.705438361153 -0.144592202424 1.007825032230 N -2.587665153751 2.530099690541 1.362583331136 14.003074004430 N -3.659481833631 -1.259348484020 -0.705389539036 14.003074004430 H -3.268284723824 4.278378851737 1.825885239345 1.007825032230 H -1.807608478299 -1.706284259375 -0.328085428004 1.007825032230 H -4.463672432356 -5.125771568988 -1.337857767596 1.007825032230 H -10.285622436617 -0.509748123871 0.375972975668 1.007825032230 H -8.870123561406 -4.933518706568 0.149110519819 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12257 B = 0.01661 C = 0.01474 [cm^-1] Rotational constants: A = 3674.65903 B = 497.98230 C = 441.78986 [MHz] Nuclear repulsion = 295.379514833480300 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295575 Total Blocks = 2223 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4787 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0176 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.913 [GiB]. Minimum eigenvalue in the overlap matrix is 1.3963811882E-03. Reciprocal condition number of the overlap matrix is 2.4938588324E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.50903079198679 -3.20509e+02 0.00000e+00 @DF-RKS iter 1: -320.40152350228612 1.07507e-01 7.05851e-03 DIIS/ADIIS @DF-RKS iter 2: -320.21779044971942 1.83733e-01 8.53178e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85446721342839 -6.36677e-01 8.38217e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85683448892217 -2.36728e-03 6.41830e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86031951190949 -3.48502e-03 1.62076e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86052727385703 -2.07762e-04 6.67499e-05 DIIS @DF-RKS iter 7: -320.86056361872676 -3.63449e-05 4.74685e-06 DIIS @DF-RKS iter 8: -320.86056376904611 -1.50319e-07 2.54411e-06 DIIS @DF-RKS iter 9: -320.86056382088287 -5.18368e-08 6.67653e-07 DIIS @DF-RKS iter 10: -320.86056382425988 -3.37701e-09 1.15609e-07 DIIS @DF-RKS iter 11: -320.86056382435572 -9.58380e-11 6.09317e-08 DIIS @DF-RKS iter 12: -320.86056382438613 -3.04112e-11 1.56339e-08 DIIS @DF-RKS iter 13: -320.86056382438801 -1.87583e-12 8.02308e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000049186 ; deviation = 4.919e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338896 2A -14.338236 3A -14.320509 4A -10.238288 5A -10.198448 6A -10.192298 7A -10.179746 8A -0.959243 9A -0.898559 10A -0.870922 11A -0.738145 12A -0.680637 13A -0.610983 14A -0.535382 15A -0.513831 16A -0.507309 17A -0.467291 18A -0.448866 19A -0.425797 20A -0.405103 21A -0.382144 22A -0.359016 23A -0.315980 24A -0.281528 25A -0.224146 26A -0.145226 Virtual: 27A 0.028345 28A 0.046873 29A 0.061725 30A 0.086235 31A 0.100941 32A 0.109365 33A 0.114296 34A 0.142162 35A 0.145963 36A 0.205320 37A 0.242017 38A 0.265963 39A 0.321917 40A 0.344379 41A 0.408338 42A 0.425501 43A 0.437047 44A 0.470446 45A 0.483885 46A 0.490196 47A 0.520603 48A 0.529758 49A 0.541484 50A 0.569707 51A 0.586609 52A 0.599003 53A 0.603701 54A 0.618002 55A 0.624822 56A 0.650906 57A 0.662853 58A 0.696739 59A 0.708220 60A 0.764385 61A 0.773378 62A 0.794443 63A 0.823269 64A 0.829191 65A 0.848808 66A 0.872733 67A 0.891940 68A 0.910305 69A 0.961544 70A 0.977678 71A 1.013196 72A 1.028678 73A 1.033267 74A 1.063195 75A 1.072260 76A 1.133431 77A 1.158983 78A 1.233926 79A 1.288573 80A 1.320639 81A 1.357206 82A 1.394044 83A 1.433178 84A 1.452304 85A 1.458857 86A 1.495600 87A 1.529922 88A 1.553870 89A 1.567740 90A 1.584003 91A 1.606062 92A 1.625376 93A 1.661844 94A 1.664294 95A 1.702489 96A 1.730913 97A 1.742576 98A 1.751236 99A 1.796496 100A 1.809091 101A 1.833609 102A 1.868624 103A 1.935532 104A 1.940007 105A 1.976963 106A 1.995719 107A 2.010274 108A 2.021099 109A 2.045729 110A 2.083879 111A 2.090210 112A 2.136235 113A 2.171997 114A 2.227515 115A 2.309217 116A 2.369995 117A 2.395075 118A 2.435593 119A 2.494520 120A 2.517224 121A 2.560537 122A 2.588215 123A 2.602356 124A 2.629152 125A 2.691971 126A 2.713497 127A 2.758841 128A 2.827431 129A 2.845849 130A 2.949704 131A 2.967464 132A 3.123485 133A 3.376900 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86056382438801 => Energetics <= Nuclear Repulsion Energy = 295.3795148334803002 One-Electron Energy = -1019.0839015474982716 Two-Electron Energy = 439.3477494892955519 DFT Exchange-Correlation Energy = -36.4963991296655479 Empirical Dispersion Energy = -0.0075274700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8605638243880094 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.0472623 -288.6024948 0.4447675 Dipole Y : 31.4225961 -31.0136895 0.4089066 Dipole Z : -29.6525741 29.1948757 -0.4576984 Magnitude : 0.7579648 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:49:12 2023 Module time: user time = 40.75 seconds = 0.68 minutes system time = 0.50 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 10608.71 seconds = 176.81 minutes system time = 227.22 seconds = 3.79 minutes total time = 1058 seconds = 17.63 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:49:12 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516987442182 0.829060673043 0.740565523912 12.000000000000 C -6.934397591796 0.940599710892 1.649807078533 12.000000000000 C -7.621205861645 -3.292840598067 0.204031942539 12.000000000000 N -8.722597785446 -1.103807870414 1.357016827095 14.003074004430 C -5.300394789494 -3.382681588707 -0.632067007568 12.000000000000 H -7.540419209590 2.544383412931 2.780942809233 1.007825032230 H -1.340636418488 2.705438361153 -0.144592202424 1.007825032230 N -2.587665153751 2.530099690541 1.362583331136 14.003074004430 N -3.659481833631 -1.259348484020 -0.705389539036 14.003074004430 H -3.268284723824 4.278378851737 1.825885239345 1.007825032230 H -1.807608478299 -1.706284259375 -0.328085428004 1.007825032230 H -4.463672432356 -5.125771568988 -1.337857767596 1.007825032230 H -10.285622436617 -0.509748123871 0.375972975668 1.007825032230 H -8.870123561406 -4.933518706568 0.149110519819 1.007825032230 Nuclear repulsion = 295.379514833480300 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295575 Total Blocks = 2223 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.021517743100 0.004303617399 -0.012433780766 2 -0.017878347917 0.004781673533 0.010452957516 3 0.045016921248 -0.007635291770 -0.017521129044 4 -0.005605394638 -0.002874689600 0.002413216332 5 -0.039623599613 0.005916247720 0.014596166235 6 0.001693353287 -0.001867230867 -0.001259720750 7 0.009849005133 -0.003108691195 -0.009796662316 8 -0.011589931376 -0.004102952259 0.012018836325 9 -0.006312517358 -0.003427257920 0.002015041916 10 -0.001990978537 0.003147740965 0.000275956729 11 0.006857284132 -0.000541472407 -0.002359195338 12 0.000875258700 0.001621197716 0.001052685744 13 -0.000991356502 0.002206181158 -0.000374276182 14 -0.001811678973 0.001577406315 0.000922919803 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:49:13 2023 Module time: user time = 13.52 seconds = 0.23 minutes system time = 0.27 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 10622.83 seconds = 177.05 minutes system time = 227.51 seconds = 3.79 minutes total time = 1059 seconds = 17.65 minutes Psi4 stopped on: Monday, 04 September 2023 02:49PM Psi4 wall time for execution: 0:00:05.23 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0203563639409254, -2.34617596158688, -1.441479239043961, 3.538713978348476, -4.203119219344048, -0.19645321238094604, 1.327675342489457, 1.4159115249923653, -4.4097068165187725, 3.074824703064171, 4.383399847220265, -2.6898049901348937, 3.0672731282031824, 0.14269422258047687, -1.2238899850038494, 2.45266059554539, 5.735520816531986, -4.101756316594437, 5.275460508914776, -3.598738591723274, 1.5235843675809422, 6.293348457960584, -5.048112002038463, 2.562084198716312, 5.773914558565124, -1.0626968207344725, 2.2564963553219797, 4.804842224479519, 0.7427959888060769, 0.5262118812635962, 7.663272564919266, -0.7839124918831646, 2.5724902318758525, 1.7308151667196754, 2.03848434802651, -2.6279260362484798, 5.484374494564841, 3.295957949885545, 1.0306646139695348, 1.7976067659832409, -2.807387011172736, -3.3121131120382774, 5.704043532683473, 6.814488686584617, -0.9323911441674426, 4.815485117931465, 4.967287546408495, -0.9668367515538633, 7.36623379688088, 3.4364467743066602, 1.4598182998800824, 3.0600134373885743, -6.156911507146318, -0.6030521382329037], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:49:13 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.020356363941 -2.346175961587 -1.441479239044 14.003074004430 C 3.538713978348 -4.203119219344 -0.196453212381 12.000000000000 H 1.327675342489 1.415911524992 -4.409706816519 1.007825032230 C 3.074824703064 4.383399847220 -2.689804990135 12.000000000000 C 3.067273128203 0.142694222580 -1.223889985004 12.000000000000 H 2.452660595545 5.735520816532 -4.101756316594 1.007825032230 C 5.275460508915 -3.598738591723 1.523584367581 12.000000000000 H 6.293348457961 -5.048112002038 2.562084198716 1.007825032230 N 5.773914558565 -1.062696820734 2.256496355322 14.003074004430 C 4.804842224480 0.742795988806 0.526211881264 12.000000000000 H 7.663272564919 -0.783912491883 2.572490231876 1.007825032230 N 1.730815166720 2.038484348027 -2.627926036248 14.003074004430 N 5.484374494565 3.295957949886 1.030664613970 14.003074004430 H 1.797606765983 -2.807387011173 -3.312113112038 1.007825032230 H 5.704043532683 6.814488686585 -0.932391144167 1.007825032230 C 4.815485117931 4.967287546408 -0.966836751554 12.000000000000 H 7.366233796881 3.436446774307 1.459818299880 1.007825032230 H 3.060013437389 -6.156911507146 -0.603052138233 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03469 B = 0.02117 C = 0.01532 [cm^-1] Rotational constants: A = 1039.91510 B = 634.63903 C = 459.24222 [MHz] Nuclear repulsion = 520.452221296795528 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375817 Total Blocks = 2759 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.168 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4267 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6235 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.420 [GiB]. Minimum eigenvalue in the overlap matrix is 9.8735156557E-04. Reciprocal condition number of the overlap matrix is 1.7546818227E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.25248552968583 -4.52252e+02 0.00000e+00 @DF-RKS iter 1: -451.87669681250674 3.75789e-01 5.52897e-03 DIIS/ADIIS @DF-RKS iter 2: -451.68591944798226 1.90777e-01 6.66869e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39972744853935 -7.13808e-01 6.34626e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40465982379618 -4.93238e-03 2.92577e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40594773890717 -1.28792e-03 7.26752e-05 DIIS @DF-RKS iter 6: -452.40602061790014 -7.28790e-05 2.09072e-05 DIIS @DF-RKS iter 7: -452.40602569428410 -5.07638e-06 1.12307e-05 DIIS @DF-RKS iter 8: -452.40602775316103 -2.05888e-06 3.50486e-06 DIIS @DF-RKS iter 9: -452.40602795477162 -2.01611e-07 6.69444e-07 DIIS @DF-RKS iter 10: -452.40602796220179 -7.43017e-09 2.00846e-07 DIIS @DF-RKS iter 11: -452.40602796269718 -4.95390e-10 1.46220e-07 DIIS @DF-RKS iter 12: -452.40602796304950 -3.52316e-10 2.94328e-08 DIIS @DF-RKS iter 13: -452.40602796306314 -1.36424e-11 1.27964e-08 DIIS @DF-RKS iter 14: -452.40602796306490 -1.76215e-12 4.93673e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999673598 ; deviation = -3.264e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.340143 2A -14.339154 3A -14.338020 4A -14.337001 5A -10.225497 6A -10.223132 7A -10.204671 8A -10.203456 9A -10.203267 10A -10.202598 11A -0.978291 12A -0.924308 13A -0.921049 14A -0.870912 15A -0.759899 16A -0.707074 17A -0.690078 18A -0.633487 19A -0.557336 20A -0.549206 21A -0.524149 22A -0.508616 23A -0.479053 24A -0.473363 25A -0.448576 26A -0.439598 27A -0.420845 28A -0.408746 29A -0.361328 30A -0.359973 31A -0.351933 32A -0.340448 33A -0.289184 34A -0.261552 35A -0.180457 36A -0.131227 Virtual: 37A 0.009546 38A 0.040619 39A 0.050591 40A 0.058248 41A 0.064234 42A 0.095926 43A 0.106524 44A 0.121907 45A 0.122733 46A 0.128265 47A 0.161803 48A 0.178999 49A 0.221691 50A 0.232717 51A 0.236794 52A 0.293644 53A 0.296901 54A 0.336585 55A 0.374902 56A 0.400370 57A 0.420861 58A 0.435024 59A 0.461735 60A 0.462382 61A 0.466087 62A 0.482684 63A 0.488556 64A 0.491930 65A 0.508105 66A 0.540292 67A 0.550866 68A 0.563109 69A 0.567133 70A 0.578821 71A 0.581003 72A 0.587081 73A 0.598544 74A 0.628834 75A 0.637670 76A 0.641523 77A 0.650371 78A 0.669650 79A 0.675453 80A 0.697314 81A 0.735196 82A 0.738160 83A 0.760835 84A 0.765974 85A 0.770422 86A 0.825591 87A 0.839473 88A 0.848303 89A 0.887791 90A 0.889271 91A 0.933921 92A 0.944353 93A 0.970759 94A 0.986686 95A 1.005890 96A 1.014583 97A 1.031123 98A 1.033552 99A 1.045993 100A 1.057053 101A 1.067525 102A 1.086306 103A 1.123601 104A 1.147081 105A 1.171894 106A 1.256252 107A 1.273586 108A 1.320167 109A 1.332064 110A 1.341597 111A 1.407968 112A 1.412011 113A 1.420900 114A 1.429348 115A 1.454032 116A 1.493722 117A 1.503894 118A 1.543359 119A 1.565387 120A 1.572625 121A 1.579672 122A 1.584110 123A 1.621886 124A 1.626666 125A 1.631422 126A 1.636427 127A 1.637065 128A 1.655122 129A 1.680881 130A 1.699753 131A 1.714707 132A 1.740568 133A 1.767264 134A 1.776698 135A 1.829048 136A 1.834096 137A 1.844426 138A 1.845938 139A 1.917883 140A 1.936440 141A 1.945092 142A 1.959357 143A 1.979642 144A 1.983586 145A 1.990086 146A 2.033007 147A 2.060603 148A 2.065701 149A 2.092412 150A 2.115843 151A 2.128977 152A 2.175260 153A 2.208774 154A 2.230704 155A 2.271520 156A 2.358881 157A 2.372985 158A 2.378816 159A 2.415597 160A 2.433485 161A 2.448605 162A 2.455583 163A 2.526136 164A 2.542039 165A 2.544581 166A 2.595814 167A 2.617631 168A 2.624043 169A 2.687132 170A 2.720403 171A 2.728106 172A 2.756931 173A 2.876105 174A 2.905165 175A 2.909427 176A 2.932990 177A 2.948992 178A 2.991432 179A 3.360448 180A 3.383493 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40602796306490 => Energetics <= Nuclear Repulsion Energy = 520.4522212967955284 One-Electron Energy = -1644.5132436465082719 Two-Electron Energy = 722.8813837252816938 DFT Exchange-Correlation Energy = -51.2145022286337266 Empirical Dispersion Energy = -0.0118871100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4060279630648438 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.1979822 288.1906765 0.9926943 Dipole Y : -30.8884475 30.6909502 -0.1974973 Dipole Z : 29.5524226 -30.4034691 -0.8510465 Magnitude : 1.3223945 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:49:19 2023 Module time: user time = 64.96 seconds = 1.08 minutes system time = 0.83 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 10688.89 seconds = 178.15 minutes system time = 228.40 seconds = 3.81 minutes total time = 1065 seconds = 17.75 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:49:19 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.020356363941 -2.346175961587 -1.441479239044 14.003074004430 C 3.538713978348 -4.203119219344 -0.196453212381 12.000000000000 H 1.327675342489 1.415911524992 -4.409706816519 1.007825032230 C 3.074824703064 4.383399847220 -2.689804990135 12.000000000000 C 3.067273128203 0.142694222580 -1.223889985004 12.000000000000 H 2.452660595545 5.735520816532 -4.101756316594 1.007825032230 C 5.275460508915 -3.598738591723 1.523584367581 12.000000000000 H 6.293348457961 -5.048112002038 2.562084198716 1.007825032230 N 5.773914558565 -1.062696820734 2.256496355322 14.003074004430 C 4.804842224480 0.742795988806 0.526211881264 12.000000000000 H 7.663272564919 -0.783912491883 2.572490231876 1.007825032230 N 1.730815166720 2.038484348027 -2.627926036248 14.003074004430 N 5.484374494565 3.295957949886 1.030664613970 14.003074004430 H 1.797606765983 -2.807387011173 -3.312113112038 1.007825032230 H 5.704043532683 6.814488686585 -0.932391144167 1.007825032230 C 4.815485117931 4.967287546408 -0.966836751554 12.000000000000 H 7.366233796881 3.436446774307 1.459818299880 1.007825032230 H 3.060013437389 -6.156911507146 -0.603052138233 1.007825032230 Nuclear repulsion = 520.452221296795528 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375817 Total Blocks = 2759 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003502846696 0.000432364156 0.003164193182 2 0.007206896382 -0.002814382917 0.004746298864 3 -0.000478265021 0.000149942634 0.001639512278 4 0.008083125011 0.006228641661 0.002335586913 5 0.005781745508 -0.000673778959 -0.002244159208 6 0.000424184711 -0.002048765033 0.001953206577 7 -0.003502842687 -0.001444137860 -0.004104426110 8 -0.001161486031 0.001540923244 -0.001786933711 9 -0.005578484659 0.000961317107 -0.003488899995 10 0.006256300280 0.000184766915 0.004796277580 11 -0.000024579821 0.000537005659 0.000199357633 12 -0.004412079861 -0.000457345159 -0.000294006877 13 -0.004897717326 -0.001972430957 -0.002554075364 14 0.000172878343 0.000496367913 -0.000797113242 15 -0.001483460956 -0.003102045665 -0.000527989504 16 -0.003579741198 -0.000438710271 -0.003951737617 17 0.000409458005 -0.000380053671 0.000454057298 18 0.000297533742 0.002787727746 0.000450688625 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:49:21 2023 Module time: user time = 23.39 seconds = 0.39 minutes system time = 0.47 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 10712.57 seconds = 178.54 minutes system time = 228.88 seconds = 3.81 minutes total time = 1067 seconds = 17.78 minutes Psi4 stopped on: Monday, 04 September 2023 02:49PM Psi4 wall time for execution: 0:00:08.43 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.51698744218199, 0.8290606730433889, 0.7405655239115055, -6.934397591795597, 0.9405997108916411, 1.6498070785327452, -7.621205861644824, -3.2928405980673467, 0.2040319425387172, -8.722597785445661, -1.1038078704136272, 1.3570168270954126, -5.300394789494024, -3.3826815887068147, -0.6320670075678347, -7.540419209589876, 2.5443834129305745, 2.7809428092332604, -1.3406364184881885, 2.705438361153288, -0.14459220242391357, -2.587665153751337, 2.5300996905414133, 1.3625833311364948, -3.6594818336306107, -1.2593484840195954, -0.7053895390357212, -3.2682847238238275, 4.278378851737468, 1.8258852393446918, -1.8076084782993695, -1.7062842593752983, -0.3280854280038087, -4.463672432356446, -5.125771568988171, -1.3378577675956589, -10.285622436616979, -0.5097481238707656, 0.37597297566829313, -8.870123561406206, -4.933518706568344, 0.14911051981890147, 2.0203563639409254, -2.34617596158688, -1.441479239043961, 3.538713978348476, -4.203119219344048, -0.19645321238094604, 1.327675342489457, 1.4159115249923653, -4.4097068165187725, 3.074824703064171, 4.383399847220265, -2.6898049901348937, 3.0672731282031824, 0.14269422258047687, -1.2238899850038494, 2.45266059554539, 5.735520816531986, -4.101756316594437, 5.275460508914776, -3.598738591723274, 1.5235843675809422, 6.293348457960584, -5.048112002038463, 2.562084198716312, 5.773914558565124, -1.0626968207344725, 2.2564963553219797, 4.804842224479519, 0.7427959888060769, 0.5262118812635962, 7.663272564919266, -0.7839124918831646, 2.5724902318758525, 1.7308151667196754, 2.03848434802651, -2.6279260362484798, 5.484374494564841, 3.295957949885545, 1.0306646139695348, 1.7976067659832409, -2.807387011172736, -3.3121131120382774, 5.704043532683473, 6.814488686584617, -0.9323911441674426, 4.815485117931465, 4.967287546408495, -0.9668367515538633, 7.36623379688088, 3.4364467743066602, 1.4598182998800824, 3.0600134373885743, -6.156911507146318, -0.6030521382329037], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:49:22 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516987442182 0.829060673043 0.740565523912 12.000000000000 C -6.934397591796 0.940599710892 1.649807078533 12.000000000000 C -7.621205861645 -3.292840598067 0.204031942539 12.000000000000 N -8.722597785446 -1.103807870414 1.357016827095 14.003074004430 C -5.300394789494 -3.382681588707 -0.632067007568 12.000000000000 H -7.540419209590 2.544383412931 2.780942809233 1.007825032230 H -1.340636418488 2.705438361153 -0.144592202424 1.007825032230 N -2.587665153751 2.530099690541 1.362583331136 14.003074004430 N -3.659481833631 -1.259348484020 -0.705389539036 14.003074004430 H -3.268284723824 4.278378851737 1.825885239345 1.007825032230 H -1.807608478299 -1.706284259375 -0.328085428004 1.007825032230 H -4.463672432356 -5.125771568988 -1.337857767596 1.007825032230 H -10.285622436617 -0.509748123871 0.375972975668 1.007825032230 H -8.870123561406 -4.933518706568 0.149110519819 1.007825032230 N 2.020356363941 -2.346175961587 -1.441479239044 14.003074004430 C 3.538713978348 -4.203119219344 -0.196453212381 12.000000000000 H 1.327675342489 1.415911524992 -4.409706816519 1.007825032230 C 3.074824703064 4.383399847220 -2.689804990135 12.000000000000 C 3.067273128203 0.142694222580 -1.223889985004 12.000000000000 H 2.452660595545 5.735520816532 -4.101756316594 1.007825032230 C 5.275460508915 -3.598738591723 1.523584367581 12.000000000000 H 6.293348457961 -5.048112002038 2.562084198716 1.007825032230 N 5.773914558565 -1.062696820734 2.256496355322 14.003074004430 C 4.804842224480 0.742795988806 0.526211881264 12.000000000000 H 7.663272564919 -0.783912491883 2.572490231876 1.007825032230 N 1.730815166720 2.038484348027 -2.627926036248 14.003074004430 N 5.484374494565 3.295957949886 1.030664613970 14.003074004430 H 1.797606765983 -2.807387011173 -3.312113112038 1.007825032230 H 5.704043532683 6.814488686585 -0.932391144167 1.007825032230 C 4.815485117931 4.967287546408 -0.966836751554 12.000000000000 H 7.366233796881 3.436446774307 1.459818299880 1.007825032230 H 3.060013437389 -6.156911507146 -0.603052138233 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02681 B = 0.00910 C = 0.00767 [cm^-1] Rotational constants: A = 803.71405 B = 272.74104 C = 229.99778 [MHz] Nuclear repulsion = 1192.106314714812243 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661762 Total Blocks = 4769 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.473 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2532 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7328 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.115 [GiB]. Minimum eigenvalue in the overlap matrix is 9.5313384195E-04. Reciprocal condition number of the overlap matrix is 1.6683685681E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.84285365420976 -7.72843e+02 0.00000e+00 @DF-RKS iter 1: -772.32805435362957 5.14799e-01 4.31789e-03 DIIS/ADIIS @DF-RKS iter 2: -771.86559130068497 4.62463e-01 5.31410e-03 DIIS/ADIIS @DF-RKS iter 3: -773.26201649788231 -1.39643e+00 7.03544e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27441476988747 -1.23983e-02 5.04598e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28572061816215 -1.13058e-02 1.88730e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28741893668928 -1.69832e-03 5.70230e-05 DIIS @DF-RKS iter 7: -773.28756820181331 -1.49265e-04 9.41711e-06 DIIS @DF-RKS iter 8: -773.28757148977195 -3.28796e-06 4.18157e-06 DIIS @DF-RKS iter 9: -773.28757222032630 -7.30554e-07 1.77083e-06 DIIS @DF-RKS iter 10: -773.28757236694389 -1.46618e-07 5.41891e-07 DIIS @DF-RKS iter 11: -773.28757238136564 -1.44217e-08 1.55838e-07 DIIS @DF-RKS iter 12: -773.28757238246305 -1.09742e-09 5.64097e-08 DIIS @DF-RKS iter 13: -773.28757238260300 -1.39948e-10 2.12153e-08 DIIS @DF-RKS iter 14: -773.28757238262256 -1.95541e-11 8.62041e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000460765 ; deviation = 4.608e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.360202 2A -14.359617 3A -14.356381 4A -14.356057 5A -14.305537 6A -14.300426 7A -14.299168 8A -10.244986 9A -10.239869 10A -10.220494 11A -10.219773 12A -10.218483 13A -10.217254 14A -10.211174 15A -10.177663 16A -10.171720 17A -10.152651 18A -0.996708 19A -0.943549 20A -0.939104 21A -0.929865 22A -0.889703 23A -0.872491 24A -0.841149 25A -0.776316 26A -0.723138 27A -0.714614 28A -0.707676 29A -0.654567 30A -0.650793 31A -0.585621 32A -0.574338 33A -0.565316 34A -0.541200 35A -0.526329 36A -0.508944 37A -0.497224 38A -0.491347 39A -0.486093 40A -0.482837 41A -0.465989 42A -0.455855 43A -0.442629 44A -0.436237 45A -0.425788 46A -0.420381 47A -0.401885 48A -0.387117 49A -0.376747 50A -0.375810 51A -0.367957 52A -0.354887 53A -0.352607 54A -0.336433 55A -0.308862 56A -0.289601 57A -0.277650 58A -0.256977 59A -0.199654 60A -0.197574 61A -0.151669 62A -0.120293 Virtual: 63A -0.007066 64A 0.027338 65A 0.037932 66A 0.041715 67A 0.049327 68A 0.051765 69A 0.082379 70A 0.084468 71A 0.090034 72A 0.098390 73A 0.101955 74A 0.110198 75A 0.113670 76A 0.121762 77A 0.127939 78A 0.147444 79A 0.150504 80A 0.152605 81A 0.165048 82A 0.181315 83A 0.197371 84A 0.205069 85A 0.216596 86A 0.220922 87A 0.239809 88A 0.269286 89A 0.275945 90A 0.282968 91A 0.290626 92A 0.322384 93A 0.345122 94A 0.361710 95A 0.367529 96A 0.384719 97A 0.403596 98A 0.419526 99A 0.427264 100A 0.440497 101A 0.443794 102A 0.447263 103A 0.448884 104A 0.459619 105A 0.465895 106A 0.475981 107A 0.479361 108A 0.492704 109A 0.504222 110A 0.506342 111A 0.518536 112A 0.522474 113A 0.536606 114A 0.547040 115A 0.547594 116A 0.555556 117A 0.558823 118A 0.564294 119A 0.571760 120A 0.583685 121A 0.585000 122A 0.593408 123A 0.601233 124A 0.610303 125A 0.612404 126A 0.624670 127A 0.630748 128A 0.637441 129A 0.644611 130A 0.645297 131A 0.650889 132A 0.658494 133A 0.663140 134A 0.667630 135A 0.687809 136A 0.702807 137A 0.715235 138A 0.722420 139A 0.728728 140A 0.741943 141A 0.745095 142A 0.757987 143A 0.766904 144A 0.778174 145A 0.787636 146A 0.806907 147A 0.825468 148A 0.828793 149A 0.854909 150A 0.865682 151A 0.873775 152A 0.880607 153A 0.882600 154A 0.896970 155A 0.904583 156A 0.922968 157A 0.933181 158A 0.941094 159A 0.959866 160A 0.966843 161A 0.982427 162A 0.987895 163A 0.995117 164A 0.999465 165A 1.007852 166A 1.017777 167A 1.028377 168A 1.030733 169A 1.039495 170A 1.043345 171A 1.050101 172A 1.065019 173A 1.071755 174A 1.073833 175A 1.092150 176A 1.100122 177A 1.116935 178A 1.129895 179A 1.138901 180A 1.158039 181A 1.168718 182A 1.188937 183A 1.256729 184A 1.259897 185A 1.295716 186A 1.307991 187A 1.316303 188A 1.325054 189A 1.337054 190A 1.363471 191A 1.384653 192A 1.393195 193A 1.407837 194A 1.418412 195A 1.420096 196A 1.436404 197A 1.443298 198A 1.464544 199A 1.476859 200A 1.482574 201A 1.486700 202A 1.497775 203A 1.522096 204A 1.541364 205A 1.549342 206A 1.554992 207A 1.562484 208A 1.564590 209A 1.578697 210A 1.579331 211A 1.599139 212A 1.607014 213A 1.612321 214A 1.617228 215A 1.620131 216A 1.628328 217A 1.630991 218A 1.635689 219A 1.651855 220A 1.664384 221A 1.687334 222A 1.688216 223A 1.696264 224A 1.704655 225A 1.713853 226A 1.725619 227A 1.736496 228A 1.748840 229A 1.764790 230A 1.765791 231A 1.784660 232A 1.800562 233A 1.816625 234A 1.822225 235A 1.827098 236A 1.831225 237A 1.854355 238A 1.862074 239A 1.873283 240A 1.907873 241A 1.916587 242A 1.922515 243A 1.935684 244A 1.945951 245A 1.954511 246A 1.967822 247A 1.977222 248A 1.983659 249A 1.999135 250A 2.009566 251A 2.019599 252A 2.032805 253A 2.046023 254A 2.065339 255A 2.070087 256A 2.081917 257A 2.096468 258A 2.099533 259A 2.108752 260A 2.121801 261A 2.136345 262A 2.151599 263A 2.161028 264A 2.197848 265A 2.206036 266A 2.236248 267A 2.249626 268A 2.265942 269A 2.297030 270A 2.336779 271A 2.351484 272A 2.358849 273A 2.370127 274A 2.397287 275A 2.406761 276A 2.418451 277A 2.427252 278A 2.432839 279A 2.442737 280A 2.465870 281A 2.518975 282A 2.528940 283A 2.538687 284A 2.549720 285A 2.561190 286A 2.592975 287A 2.597282 288A 2.605643 289A 2.608750 290A 2.635333 291A 2.637599 292A 2.661832 293A 2.684363 294A 2.709694 295A 2.717323 296A 2.726322 297A 2.746491 298A 2.758247 299A 2.809984 300A 2.861166 301A 2.876253 302A 2.895432 303A 2.900697 304A 2.923741 305A 2.934223 306A 2.957054 307A 2.980174 308A 2.984000 309A 3.014711 310A 3.170440 311A 3.344674 312A 3.367712 313A 3.407687 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28757238262256 => Energetics <= Nuclear Repulsion Energy = 1192.1063147148122425 One-Electron Energy = -3416.2691025537405949 Two-Electron Energy = 1538.6246745596295114 DFT Exchange-Correlation Energy = -87.7220520233237835 Empirical Dispersion Energy = -0.0274070800000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2875723826224430 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.7804919 -0.4118182 2.3686737 Dipole Y : 0.6077219 -0.3227393 0.2849825 Dipole Z : -0.1266464 -1.2085934 -1.3352398 Magnitude : 2.7339889 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:49:39 2023 Module time: user time = 177.87 seconds = 2.96 minutes system time = 4.55 seconds = 0.08 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 10891.51 seconds = 181.53 minutes system time = 233.47 seconds = 3.89 minutes total time = 1085 seconds = 18.08 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:49:39 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516987442182 0.829060673043 0.740565523912 12.000000000000 C -6.934397591796 0.940599710892 1.649807078533 12.000000000000 C -7.621205861645 -3.292840598067 0.204031942539 12.000000000000 N -8.722597785446 -1.103807870414 1.357016827095 14.003074004430 C -5.300394789494 -3.382681588707 -0.632067007568 12.000000000000 H -7.540419209590 2.544383412931 2.780942809233 1.007825032230 H -1.340636418488 2.705438361153 -0.144592202424 1.007825032230 N -2.587665153751 2.530099690541 1.362583331136 14.003074004430 N -3.659481833631 -1.259348484020 -0.705389539036 14.003074004430 H -3.268284723824 4.278378851737 1.825885239345 1.007825032230 H -1.807608478299 -1.706284259375 -0.328085428004 1.007825032230 H -4.463672432356 -5.125771568988 -1.337857767596 1.007825032230 H -10.285622436617 -0.509748123871 0.375972975668 1.007825032230 H -8.870123561406 -4.933518706568 0.149110519819 1.007825032230 N 2.020356363941 -2.346175961587 -1.441479239044 14.003074004430 C 3.538713978348 -4.203119219344 -0.196453212381 12.000000000000 H 1.327675342489 1.415911524992 -4.409706816519 1.007825032230 C 3.074824703064 4.383399847220 -2.689804990135 12.000000000000 C 3.067273128203 0.142694222580 -1.223889985004 12.000000000000 H 2.452660595545 5.735520816532 -4.101756316594 1.007825032230 C 5.275460508915 -3.598738591723 1.523584367581 12.000000000000 H 6.293348457961 -5.048112002038 2.562084198716 1.007825032230 N 5.773914558565 -1.062696820734 2.256496355322 14.003074004430 C 4.804842224480 0.742795988806 0.526211881264 12.000000000000 H 7.663272564919 -0.783912491883 2.572490231876 1.007825032230 N 1.730815166720 2.038484348027 -2.627926036248 14.003074004430 N 5.484374494565 3.295957949886 1.030664613970 14.003074004430 H 1.797606765983 -2.807387011173 -3.312113112038 1.007825032230 H 5.704043532683 6.814488686585 -0.932391144167 1.007825032230 C 4.815485117931 4.967287546408 -0.966836751554 12.000000000000 H 7.366233796881 3.436446774307 1.459818299880 1.007825032230 H 3.060013437389 -6.156911507146 -0.603052138233 1.007825032230 Nuclear repulsion = 1192.106314714812243 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661762 Total Blocks = 4769 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.018366717532 0.002086547286 -0.012700210314 2 -0.017442233887 0.003173938609 0.010111954800 3 0.046133479974 -0.006422999256 -0.017294614327 4 -0.003696301725 -0.001527869996 0.001814528441 5 -0.041148128968 0.001080981546 0.014366451456 6 0.001656190794 -0.001602008172 -0.001991359313 7 0.005662909063 -0.000165017591 -0.007581735519 8 -0.006769207874 -0.004512117693 0.012182422163 9 -0.001917496629 -0.001840792344 -0.000137201352 10 -0.001034338164 0.003954738681 -0.000688041871 11 0.002473751567 0.000020250979 0.001053385213 12 0.000346966804 0.002169080253 0.000863461968 13 -0.000874175919 0.002375947819 0.000550854809 14 -0.001399470257 0.001903257127 0.000738208298 15 -0.001894879599 -0.000516930970 0.002866969551 16 0.004779365656 0.000190025313 0.002419401157 17 0.001135637531 0.000192195027 0.001185070368 18 0.005210255490 0.002532610079 0.002908044788 19 0.000673016137 -0.000913757700 -0.002192888533 20 0.000532147349 -0.001743218822 0.001858306620 21 -0.002517378387 -0.002716016707 -0.003941669522 22 -0.001153043209 0.001408928897 -0.001468865998 23 -0.005234679643 0.000720221328 0.000324269484 24 0.006011125862 -0.000409308566 0.001449598281 25 0.000648183178 0.000449280188 -0.000598891185 26 -0.002293134420 0.000198320627 -0.000871882951 27 -0.004650349423 -0.000146111517 0.000962232117 28 0.001032760803 0.000385735702 -0.000709781532 29 -0.001506286578 -0.002908031177 -0.000378568220 30 -0.002698333772 0.000846273999 -0.005141078944 31 0.001068895491 -0.000710638090 -0.000355572998 32 0.000468729841 0.002383336839 0.000423381375 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:49:48 2023 Module time: user time = 80.73 seconds = 1.35 minutes system time = 1.94 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 10972.53 seconds = 182.88 minutes system time = 235.42 seconds = 3.92 minutes total time = 1094 seconds = 18.23 minutes Psi4 stopped on: Monday, 04 September 2023 02:49PM Psi4 wall time for execution: 0:00:26.09 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.51698744218199, 0.8290606730433889, 0.7405655239115055, -6.934397591795597, 0.9405997108916411, 1.6498070785327452, -7.621205861644824, -3.2928405980673467, 0.2040319425387172, -8.722597785445661, -1.1038078704136272, 1.3570168270954126, -5.300394789494024, -3.3826815887068147, -0.6320670075678347, -7.540419209589876, 2.5443834129305745, 2.7809428092332604, -1.3406364184881885, 2.705438361153288, -0.14459220242391357, -2.587665153751337, 2.5300996905414133, 1.3625833311364948, -3.6594818336306107, -1.2593484840195954, -0.7053895390357212, -3.2682847238238275, 4.278378851737468, 1.8258852393446918, -1.8076084782993695, -1.7062842593752983, -0.3280854280038087, -4.463672432356446, -5.125771568988171, -1.3378577675956589, -10.285622436616979, -0.5097481238707656, 0.37597297566829313, -8.870123561406206, -4.933518706568344, 0.14911051981890147, 2.0203563639409254, -2.34617596158688, -1.441479239043961, 3.538713978348476, -4.203119219344048, -0.19645321238094604, 1.327675342489457, 1.4159115249923653, -4.4097068165187725, 3.074824703064171, 4.383399847220265, -2.6898049901348937, 3.0672731282031824, 0.14269422258047687, -1.2238899850038494, 2.45266059554539, 5.735520816531986, -4.101756316594437, 5.275460508914776, -3.598738591723274, 1.5235843675809422, 6.293348457960584, -5.048112002038463, 2.562084198716312, 5.773914558565124, -1.0626968207344725, 2.2564963553219797, 4.804842224479519, 0.7427959888060769, 0.5262118812635962, 7.663272564919266, -0.7839124918831646, 2.5724902318758525, 1.7308151667196754, 2.03848434802651, -2.6279260362484798, 5.484374494564841, 3.295957949885545, 1.0306646139695348, 1.7976067659832409, -2.807387011172736, -3.3121131120382774, 5.704043532683473, 6.814488686584617, -0.9323911441674426, 4.815485117931465, 4.967287546408495, -0.9668367515538633, 7.36623379688088, 3.4364467743066602, 1.4598182998800824, 3.0600134373885743, -6.156911507146318, -0.6030521382329037], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:49:48 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516987442182 0.829060673043 0.740565523912 12.000000000000 C -6.934397591796 0.940599710892 1.649807078533 12.000000000000 C -7.621205861645 -3.292840598067 0.204031942539 12.000000000000 N -8.722597785446 -1.103807870414 1.357016827095 14.003074004430 C -5.300394789494 -3.382681588707 -0.632067007568 12.000000000000 H -7.540419209590 2.544383412931 2.780942809233 1.007825032230 H -1.340636418488 2.705438361153 -0.144592202424 1.007825032230 N -2.587665153751 2.530099690541 1.362583331136 14.003074004430 N -3.659481833631 -1.259348484020 -0.705389539036 14.003074004430 H -3.268284723824 4.278378851737 1.825885239345 1.007825032230 H -1.807608478299 -1.706284259375 -0.328085428004 1.007825032230 H -4.463672432356 -5.125771568988 -1.337857767596 1.007825032230 H -10.285622436617 -0.509748123871 0.375972975668 1.007825032230 H -8.870123561406 -4.933518706568 0.149110519819 1.007825032230 Gh(N) 2.020356363941 -2.346175961587 -1.441479239044 14.003074004430 Gh(C) 3.538713978348 -4.203119219344 -0.196453212381 12.000000000000 Gh(H) 1.327675342489 1.415911524992 -4.409706816519 1.007825032230 Gh(C) 3.074824703064 4.383399847220 -2.689804990135 12.000000000000 Gh(C) 3.067273128203 0.142694222580 -1.223889985004 12.000000000000 Gh(H) 2.452660595545 5.735520816532 -4.101756316594 1.007825032230 Gh(C) 5.275460508915 -3.598738591723 1.523584367581 12.000000000000 Gh(H) 6.293348457961 -5.048112002038 2.562084198716 1.007825032230 Gh(N) 5.773914558565 -1.062696820734 2.256496355322 14.003074004430 Gh(C) 4.804842224480 0.742795988806 0.526211881264 12.000000000000 Gh(H) 7.663272564919 -0.783912491883 2.572490231876 1.007825032230 Gh(N) 1.730815166720 2.038484348027 -2.627926036248 14.003074004430 Gh(N) 5.484374494565 3.295957949886 1.030664613970 14.003074004430 Gh(H) 1.797606765983 -2.807387011173 -3.312113112038 1.007825032230 Gh(H) 5.704043532683 6.814488686585 -0.932391144167 1.007825032230 Gh(C) 4.815485117931 4.967287546408 -0.966836751554 12.000000000000 Gh(H) 7.366233796881 3.436446774307 1.459818299880 1.007825032230 Gh(H) 3.060013437389 -6.156911507146 -0.603052138233 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02681 B = 0.00910 C = 0.00767 [cm^-1] Rotational constants: A = 803.71405 B = 272.74104 C = 229.99778 [MHz] Nuclear repulsion = 295.379514833480300 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661762 Total Blocks = 4769 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.473 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2532 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7328 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.115 [GiB]. Minimum eigenvalue in the overlap matrix is 9.5313384195E-04. Reciprocal condition number of the overlap matrix is 1.6683685681E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.50905945282051 -3.20509e+02 0.00000e+00 @DF-RKS iter 1: -320.40267072077813 1.06389e-01 2.99904e-03 DIIS/ADIIS @DF-RKS iter 2: -319.36941269950637 1.03326e+00 4.68086e-03 DIIS/ADIIS @DF-RKS iter 3: -320.79009987784701 -1.42069e+00 1.13691e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85145334133978 -6.13535e-02 4.62961e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85907903021268 -7.62569e-03 2.37047e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86162172239023 -2.54269e-03 8.84254e-05 DIIS @DF-RKS iter 7: -320.86200355997335 -3.81838e-04 1.41436e-05 DIIS @DF-RKS iter 8: -320.86200970713054 -6.14716e-06 8.74671e-06 DIIS @DF-RKS iter 9: -320.86201303829546 -3.33116e-06 1.37341e-06 DIIS @DF-RKS iter 10: -320.86201310357876 -6.52833e-08 7.14272e-07 DIIS @DF-RKS iter 11: -320.86201312850517 -2.49264e-08 1.47915e-07 DIIS @DF-RKS iter 12: -320.86201312963584 -1.13067e-09 3.27985e-08 DIIS @DF-RKS iter 13: -320.86201312969411 -5.82645e-11 1.38603e-08 DIIS @DF-RKS iter 14: -320.86201312970320 -9.09495e-12 3.51334e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000415900 ; deviation = 4.159e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.340130 2A -14.339160 3A -14.321273 4A -10.238991 5A -10.199044 6A -10.192904 7A -10.180670 8A -0.959967 9A -0.899244 10A -0.871630 11A -0.738791 12A -0.681310 13A -0.611663 14A -0.535999 15A -0.514444 16A -0.507901 17A -0.467979 18A -0.449449 19A -0.426480 20A -0.405728 21A -0.382907 22A -0.359695 23A -0.316677 24A -0.282313 25A -0.224877 26A -0.146166 Virtual: 27A 0.012374 28A 0.027162 29A 0.047205 30A 0.071916 31A 0.084997 32A 0.091776 33A 0.102480 34A 0.107022 35A 0.121839 36A 0.132127 37A 0.137533 38A 0.144010 39A 0.154548 40A 0.167883 41A 0.197393 42A 0.211090 43A 0.217278 44A 0.228182 45A 0.242449 46A 0.257011 47A 0.272217 48A 0.283882 49A 0.289982 50A 0.319223 51A 0.331195 52A 0.337817 53A 0.342002 54A 0.347162 55A 0.397990 56A 0.403237 57A 0.408150 58A 0.415156 59A 0.425853 60A 0.438476 61A 0.443517 62A 0.460889 63A 0.464298 64A 0.471666 65A 0.481615 66A 0.495156 67A 0.500090 68A 0.507770 69A 0.525575 70A 0.527300 71A 0.537454 72A 0.547126 73A 0.549043 74A 0.560923 75A 0.575455 76A 0.595279 77A 0.600218 78A 0.608332 79A 0.618455 80A 0.624188 81A 0.629182 82A 0.645421 83A 0.652265 84A 0.678794 85A 0.683041 86A 0.701049 87A 0.703585 88A 0.707330 89A 0.716087 90A 0.730417 91A 0.732412 92A 0.751940 93A 0.759013 94A 0.773332 95A 0.776389 96A 0.792244 97A 0.801189 98A 0.814473 99A 0.827086 100A 0.841542 101A 0.846093 102A 0.858509 103A 0.866791 104A 0.884254 105A 0.910148 106A 0.918280 107A 0.927655 108A 0.932909 109A 0.968238 110A 0.972932 111A 0.982760 112A 0.988172 113A 1.011976 114A 1.016741 115A 1.021791 116A 1.035584 117A 1.045481 118A 1.045791 119A 1.071960 120A 1.075535 121A 1.085305 122A 1.133027 123A 1.149631 124A 1.164511 125A 1.196386 126A 1.257651 127A 1.297962 128A 1.332884 129A 1.360756 130A 1.388683 131A 1.397601 132A 1.409440 133A 1.426784 134A 1.435615 135A 1.455657 136A 1.462177 137A 1.503009 138A 1.529234 139A 1.554662 140A 1.573829 141A 1.581368 142A 1.588756 143A 1.613598 144A 1.627394 145A 1.635310 146A 1.644125 147A 1.658094 148A 1.670367 149A 1.675517 150A 1.701722 151A 1.706609 152A 1.712818 153A 1.729109 154A 1.738973 155A 1.745285 156A 1.749051 157A 1.755607 158A 1.767123 159A 1.773143 160A 1.787481 161A 1.801648 162A 1.813518 163A 1.827056 164A 1.832220 165A 1.847831 166A 1.857368 167A 1.882647 168A 1.905006 169A 1.921342 170A 1.930637 171A 1.938652 172A 1.946327 173A 1.958588 174A 1.971044 175A 1.975397 176A 1.987166 177A 1.991992 178A 2.002003 179A 2.015501 180A 2.021901 181A 2.030290 182A 2.043144 183A 2.046679 184A 2.054651 185A 2.063152 186A 2.077557 187A 2.081344 188A 2.090330 189A 2.093569 190A 2.096346 191A 2.113889 192A 2.122614 193A 2.142469 194A 2.161815 195A 2.188503 196A 2.193709 197A 2.206977 198A 2.210983 199A 2.222904 200A 2.242334 201A 2.248801 202A 2.253988 203A 2.269764 204A 2.308158 205A 2.310576 206A 2.332593 207A 2.349139 208A 2.361580 209A 2.369221 210A 2.377387 211A 2.391652 212A 2.401738 213A 2.402291 214A 2.425702 215A 2.437276 216A 2.447476 217A 2.458112 218A 2.490825 219A 2.494879 220A 2.501575 221A 2.522220 222A 2.531885 223A 2.553728 224A 2.564929 225A 2.570872 226A 2.583591 227A 2.597718 228A 2.606730 229A 2.631553 230A 2.646178 231A 2.662288 232A 2.683075 233A 2.697513 234A 2.703344 235A 2.706963 236A 2.730863 237A 2.747723 238A 2.759756 239A 2.766537 240A 2.789271 241A 2.796063 242A 2.828853 243A 2.853747 244A 2.880004 245A 2.907606 246A 2.915297 247A 2.952786 248A 2.955564 249A 2.971587 250A 2.991880 251A 3.011935 252A 3.051045 253A 3.097153 254A 3.128748 255A 3.133705 256A 3.145288 257A 3.202964 258A 3.216693 259A 3.229755 260A 3.243374 261A 3.263234 262A 3.358366 263A 3.379228 264A 3.418700 265A 3.523769 266A 3.580249 267A 3.643694 268A 3.679618 269A 3.690516 270A 3.734784 271A 3.744171 272A 3.761262 273A 3.796585 274A 3.801850 275A 3.872885 276A 3.944805 277A 3.959894 278A 4.046635 279A 4.069164 280A 4.168263 281A 4.238665 282A 4.243665 283A 4.332344 284A 4.437693 285A 4.455506 286A 4.510820 287A 4.614486 288A 4.623983 289A 4.719857 290A 4.770496 291A 4.776849 292A 4.792991 293A 5.145826 294A 5.171299 295A 5.453330 296A 5.528446 297A 5.552414 298A 5.686280 299A 5.727965 300A 5.775666 301A 5.804253 302A 5.880305 303A 5.933610 304A 18.111369 305A 18.138366 306A 18.199073 307A 18.612806 308A 18.686587 309A 18.759742 310A 25.223544 311A 25.259880 312A 25.305885 313A 25.345493 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86201312970320 => Energetics <= Nuclear Repulsion Energy = 295.3795148334803002 One-Electron Energy = -1019.0506175464217904 Two-Electron Energy = 439.3107856300523508 DFT Exchange-Correlation Energy = -36.4941685768139976 Empirical Dispersion Energy = -0.0075274700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8620131297032003 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.0082312 -288.6024948 0.4057365 Dipole Y : 31.4209622 -31.0136895 0.4072727 Dipole Z : -29.6361073 29.1948757 -0.4412316 Magnitude : 0.7246920 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:50:03 2023 Module time: user time = 160.59 seconds = 2.68 minutes system time = 2.97 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 11134.40 seconds = 185.57 minutes system time = 238.44 seconds = 3.97 minutes total time = 1109 seconds = 18.48 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:50:03 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516987442182 0.829060673043 0.740565523912 12.000000000000 C -6.934397591796 0.940599710892 1.649807078533 12.000000000000 C -7.621205861645 -3.292840598067 0.204031942539 12.000000000000 N -8.722597785446 -1.103807870414 1.357016827095 14.003074004430 C -5.300394789494 -3.382681588707 -0.632067007568 12.000000000000 H -7.540419209590 2.544383412931 2.780942809233 1.007825032230 H -1.340636418488 2.705438361153 -0.144592202424 1.007825032230 N -2.587665153751 2.530099690541 1.362583331136 14.003074004430 N -3.659481833631 -1.259348484020 -0.705389539036 14.003074004430 H -3.268284723824 4.278378851737 1.825885239345 1.007825032230 H -1.807608478299 -1.706284259375 -0.328085428004 1.007825032230 H -4.463672432356 -5.125771568988 -1.337857767596 1.007825032230 H -10.285622436617 -0.509748123871 0.375972975668 1.007825032230 H -8.870123561406 -4.933518706568 0.149110519819 1.007825032230 Gh(N) 2.020356363941 -2.346175961587 -1.441479239044 14.003074004430 Gh(C) 3.538713978348 -4.203119219344 -0.196453212381 12.000000000000 Gh(H) 1.327675342489 1.415911524992 -4.409706816519 1.007825032230 Gh(C) 3.074824703064 4.383399847220 -2.689804990135 12.000000000000 Gh(C) 3.067273128203 0.142694222580 -1.223889985004 12.000000000000 Gh(H) 2.452660595545 5.735520816532 -4.101756316594 1.007825032230 Gh(C) 5.275460508915 -3.598738591723 1.523584367581 12.000000000000 Gh(H) 6.293348457961 -5.048112002038 2.562084198716 1.007825032230 Gh(N) 5.773914558565 -1.062696820734 2.256496355322 14.003074004430 Gh(C) 4.804842224480 0.742795988806 0.526211881264 12.000000000000 Gh(H) 7.663272564919 -0.783912491883 2.572490231876 1.007825032230 Gh(N) 1.730815166720 2.038484348027 -2.627926036248 14.003074004430 Gh(N) 5.484374494565 3.295957949886 1.030664613970 14.003074004430 Gh(H) 1.797606765983 -2.807387011173 -3.312113112038 1.007825032230 Gh(H) 5.704043532683 6.814488686585 -0.932391144167 1.007825032230 Gh(C) 4.815485117931 4.967287546408 -0.966836751554 12.000000000000 Gh(H) 7.366233796881 3.436446774307 1.459818299880 1.007825032230 Gh(H) 3.060013437389 -6.156911507146 -0.603052138233 1.007825032230 Nuclear repulsion = 295.379514833480300 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661762 Total Blocks = 4769 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.021635078129 0.004159512846 -0.012310726796 2 -0.017899961121 0.004912775001 0.010516237883 3 0.044971796855 -0.007644203884 -0.017526001581 4 -0.005769550159 -0.002979865932 0.002483740140 5 -0.039478504899 0.006028202465 0.014764862730 6 0.001695350911 -0.001862325215 -0.001271690480 7 0.009817558732 -0.003135221921 -0.009562649562 8 -0.011965378260 -0.004004641283 0.012151326308 9 -0.007188399261 -0.003386737300 0.002310050776 10 -0.002121634539 0.003123412876 0.000155619590 11 0.006837184686 -0.000448103360 -0.002847047142 12 0.000862252393 0.001589799023 0.001057916536 13 -0.000965070699 0.002196708764 -0.000423122365 14 -0.001827530046 0.001570533867 0.000913016962 15 0.000291258461 -0.000112565744 0.000086587876 16 0.000037516015 -0.000031698532 0.000006483886 17 0.000248022411 0.000050608380 -0.000128609143 18 0.000037111429 0.000020837650 -0.000002424025 19 0.000239423718 -0.000137581367 -0.000222018465 20 0.000009685776 0.000001005010 -0.000010325395 21 0.000009524136 -0.000000989467 0.000014971431 22 -0.000000884997 -0.000002589949 0.000000524244 23 0.000017905797 -0.000011312297 0.000004183116 24 0.000066421456 -0.000025558752 -0.000037578854 25 0.000000197873 0.000000561236 -0.000000469830 26 0.000164603683 0.000121092890 -0.000057948049 27 0.000015874374 0.000029244270 0.000023076954 28 0.000179347164 -0.000043445997 -0.000060467462 29 -0.000003360538 0.000004500927 0.000004916103 30 0.000053358657 0.000004632145 -0.000029442274 31 0.000000798476 -0.000000636495 -0.000000398539 32 0.000005168678 -0.000004101974 -0.000002610113 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:50:12 2023 Module time: user time = 78.21 seconds = 1.30 minutes system time = 1.58 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 11212.90 seconds = 186.88 minutes system time = 240.03 seconds = 4.00 minutes total time = 1118 seconds = 18.63 minutes Psi4 stopped on: Monday, 04 September 2023 02:50PM Psi4 wall time for execution: 0:00:24.09 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.51698744218199, 0.8290606730433889, 0.7405655239115055, -6.934397591795597, 0.9405997108916411, 1.6498070785327452, -7.621205861644824, -3.2928405980673467, 0.2040319425387172, -8.722597785445661, -1.1038078704136272, 1.3570168270954126, -5.300394789494024, -3.3826815887068147, -0.6320670075678347, -7.540419209589876, 2.5443834129305745, 2.7809428092332604, -1.3406364184881885, 2.705438361153288, -0.14459220242391357, -2.587665153751337, 2.5300996905414133, 1.3625833311364948, -3.6594818336306107, -1.2593484840195954, -0.7053895390357212, -3.2682847238238275, 4.278378851737468, 1.8258852393446918, -1.8076084782993695, -1.7062842593752983, -0.3280854280038087, -4.463672432356446, -5.125771568988171, -1.3378577675956589, -10.285622436616979, -0.5097481238707656, 0.37597297566829313, -8.870123561406206, -4.933518706568344, 0.14911051981890147, 2.0203563639409254, -2.34617596158688, -1.441479239043961, 3.538713978348476, -4.203119219344048, -0.19645321238094604, 1.327675342489457, 1.4159115249923653, -4.4097068165187725, 3.074824703064171, 4.383399847220265, -2.6898049901348937, 3.0672731282031824, 0.14269422258047687, -1.2238899850038494, 2.45266059554539, 5.735520816531986, -4.101756316594437, 5.275460508914776, -3.598738591723274, 1.5235843675809422, 6.293348457960584, -5.048112002038463, 2.562084198716312, 5.773914558565124, -1.0626968207344725, 2.2564963553219797, 4.804842224479519, 0.7427959888060769, 0.5262118812635962, 7.663272564919266, -0.7839124918831646, 2.5724902318758525, 1.7308151667196754, 2.03848434802651, -2.6279260362484798, 5.484374494564841, 3.295957949885545, 1.0306646139695348, 1.7976067659832409, -2.807387011172736, -3.3121131120382774, 5.704043532683473, 6.814488686584617, -0.9323911441674426, 4.815485117931465, 4.967287546408495, -0.9668367515538633, 7.36623379688088, 3.4364467743066602, 1.4598182998800824, 3.0600134373885743, -6.156911507146318, -0.6030521382329037], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:50:12 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.516987442182 0.829060673043 0.740565523912 12.000000000000 Gh(C) -6.934397591796 0.940599710892 1.649807078533 12.000000000000 Gh(C) -7.621205861645 -3.292840598067 0.204031942539 12.000000000000 Gh(N) -8.722597785446 -1.103807870414 1.357016827095 14.003074004430 Gh(C) -5.300394789494 -3.382681588707 -0.632067007568 12.000000000000 Gh(H) -7.540419209590 2.544383412931 2.780942809233 1.007825032230 Gh(H) -1.340636418488 2.705438361153 -0.144592202424 1.007825032230 Gh(N) -2.587665153751 2.530099690541 1.362583331136 14.003074004430 Gh(N) -3.659481833631 -1.259348484020 -0.705389539036 14.003074004430 Gh(H) -3.268284723824 4.278378851737 1.825885239345 1.007825032230 Gh(H) -1.807608478299 -1.706284259375 -0.328085428004 1.007825032230 Gh(H) -4.463672432356 -5.125771568988 -1.337857767596 1.007825032230 Gh(H) -10.285622436617 -0.509748123871 0.375972975668 1.007825032230 Gh(H) -8.870123561406 -4.933518706568 0.149110519819 1.007825032230 N 2.020356363941 -2.346175961587 -1.441479239044 14.003074004430 C 3.538713978348 -4.203119219344 -0.196453212381 12.000000000000 H 1.327675342489 1.415911524992 -4.409706816519 1.007825032230 C 3.074824703064 4.383399847220 -2.689804990135 12.000000000000 C 3.067273128203 0.142694222580 -1.223889985004 12.000000000000 H 2.452660595545 5.735520816532 -4.101756316594 1.007825032230 C 5.275460508915 -3.598738591723 1.523584367581 12.000000000000 H 6.293348457961 -5.048112002038 2.562084198716 1.007825032230 N 5.773914558565 -1.062696820734 2.256496355322 14.003074004430 C 4.804842224480 0.742795988806 0.526211881264 12.000000000000 H 7.663272564919 -0.783912491883 2.572490231876 1.007825032230 N 1.730815166720 2.038484348027 -2.627926036248 14.003074004430 N 5.484374494565 3.295957949886 1.030664613970 14.003074004430 H 1.797606765983 -2.807387011173 -3.312113112038 1.007825032230 H 5.704043532683 6.814488686585 -0.932391144167 1.007825032230 C 4.815485117931 4.967287546408 -0.966836751554 12.000000000000 H 7.366233796881 3.436446774307 1.459818299880 1.007825032230 H 3.060013437389 -6.156911507146 -0.603052138233 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02681 B = 0.00910 C = 0.00767 [cm^-1] Rotational constants: A = 803.71405 B = 272.74104 C = 229.99778 [MHz] Nuclear repulsion = 520.452221296795528 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661762 Total Blocks = 4769 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.473 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2532 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7328 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.115 [GiB]. Minimum eigenvalue in the overlap matrix is 9.5313384195E-04. Reciprocal condition number of the overlap matrix is 1.6683685681E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.25253208066761 -4.52253e+02 0.00000e+00 @DF-RKS iter 1: -451.88069248006610 3.71840e-01 3.17903e-03 DIIS/ADIIS @DF-RKS iter 2: -451.66768352534382 2.13009e-01 3.89440e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40464396065829 -7.36960e-01 3.80816e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40981755017549 -5.17359e-03 1.83739e-04 DIIS/ADIIS @DF-RKS iter 5: -452.41128703398340 -1.46948e-03 5.54717e-05 DIIS @DF-RKS iter 6: -452.41135733492024 -7.03009e-05 3.92987e-05 DIIS @DF-RKS iter 7: -452.41143924736878 -8.19124e-05 3.77597e-06 DIIS @DF-RKS iter 8: -452.41143978872731 -5.41359e-07 1.89339e-06 DIIS @DF-RKS iter 9: -452.41143995382663 -1.65099e-07 3.99699e-07 DIIS @DF-RKS iter 10: -452.41143995986391 -6.03728e-09 2.08210e-07 DIIS @DF-RKS iter 11: -452.41143996197457 -2.11065e-09 5.42842e-08 DIIS @DF-RKS iter 12: -452.41143996213771 -1.63141e-10 1.13443e-08 DIIS @DF-RKS iter 13: -452.41143996214453 -6.82121e-12 3.61873e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000109155 ; deviation = 1.092e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.342833 2A -14.342536 3A -14.342018 4A -14.341099 5A -10.228482 6A -10.225053 7A -10.206833 8A -10.205295 9A -10.205063 10A -10.204276 11A -0.980882 12A -0.927043 13A -0.923636 14A -0.873684 15A -0.761961 16A -0.709121 17A -0.692432 18A -0.635853 19A -0.559703 20A -0.551301 21A -0.526456 22A -0.511117 23A -0.481208 24A -0.475967 25A -0.451041 26A -0.441761 27A -0.422830 28A -0.410734 29A -0.363564 30A -0.362281 31A -0.354176 32A -0.343051 33A -0.291750 34A -0.263468 35A -0.182892 36A -0.134930 Virtual: 37A 0.007495 38A 0.036429 39A 0.047487 40A 0.056259 41A 0.061251 42A 0.081309 43A 0.094469 44A 0.102106 45A 0.114937 46A 0.120213 47A 0.124055 48A 0.128578 49A 0.141363 50A 0.160507 51A 0.177532 52A 0.186883 53A 0.203120 54A 0.219488 55A 0.229318 56A 0.232800 57A 0.240724 58A 0.267868 59A 0.285968 60A 0.294576 61A 0.303185 62A 0.306472 63A 0.334820 64A 0.341682 65A 0.375110 66A 0.384406 67A 0.399303 68A 0.403946 69A 0.409441 70A 0.419450 71A 0.435496 72A 0.438973 73A 0.459149 74A 0.462235 75A 0.472975 76A 0.476986 77A 0.490281 78A 0.495454 79A 0.507819 80A 0.512619 81A 0.521045 82A 0.534848 83A 0.538302 84A 0.554025 85A 0.554863 86A 0.560529 87A 0.576391 88A 0.580037 89A 0.589273 90A 0.590577 91A 0.614569 92A 0.623367 93A 0.627578 94A 0.634775 95A 0.647216 96A 0.653524 97A 0.666019 98A 0.671061 99A 0.680240 100A 0.688197 101A 0.697033 102A 0.715192 103A 0.722527 104A 0.728966 105A 0.751564 106A 0.754753 107A 0.761509 108A 0.765273 109A 0.771288 110A 0.796085 111A 0.802575 112A 0.814702 113A 0.836479 114A 0.846885 115A 0.859040 116A 0.866560 117A 0.889362 118A 0.898851 119A 0.920528 120A 0.931204 121A 0.943596 122A 0.964239 123A 0.967998 124A 0.985862 125A 0.996602 126A 1.004605 127A 1.011294 128A 1.017276 129A 1.033420 130A 1.038387 131A 1.048781 132A 1.053636 133A 1.062290 134A 1.074778 135A 1.085035 136A 1.090156 137A 1.136172 138A 1.144934 139A 1.150670 140A 1.173752 141A 1.266595 142A 1.274051 143A 1.316450 144A 1.328222 145A 1.328935 146A 1.397998 147A 1.409082 148A 1.415111 149A 1.422919 150A 1.427434 151A 1.439335 152A 1.449402 153A 1.494768 154A 1.499196 155A 1.539932 156A 1.560428 157A 1.568061 158A 1.578008 159A 1.585539 160A 1.594415 161A 1.615284 162A 1.618907 163A 1.629526 164A 1.633183 165A 1.639374 166A 1.649341 167A 1.663736 168A 1.674004 169A 1.678083 170A 1.697884 171A 1.707366 172A 1.713285 173A 1.729838 174A 1.735402 175A 1.743837 176A 1.756218 177A 1.765832 178A 1.774560 179A 1.779806 180A 1.791566 181A 1.808045 182A 1.827351 183A 1.836852 184A 1.843563 185A 1.855270 186A 1.864756 187A 1.892306 188A 1.918883 189A 1.934616 190A 1.944327 191A 1.946966 192A 1.952762 193A 1.961146 194A 1.966274 195A 1.974038 196A 1.984501 197A 1.995330 198A 2.002173 199A 2.012319 200A 2.038310 201A 2.042185 202A 2.055214 203A 2.065793 204A 2.082807 205A 2.098196 206A 2.098735 207A 2.112687 208A 2.114191 209A 2.131600 210A 2.139777 211A 2.152130 212A 2.166718 213A 2.174112 214A 2.198490 215A 2.209598 216A 2.222336 217A 2.231789 218A 2.244878 219A 2.260339 220A 2.272329 221A 2.295271 222A 2.304836 223A 2.323043 224A 2.351343 225A 2.360759 226A 2.364282 227A 2.375045 228A 2.390725 229A 2.395620 230A 2.403839 231A 2.413605 232A 2.424615 233A 2.439081 234A 2.451583 235A 2.454724 236A 2.464936 237A 2.489925 238A 2.505747 239A 2.531479 240A 2.539346 241A 2.543916 242A 2.566686 243A 2.578307 244A 2.599924 245A 2.605628 246A 2.622992 247A 2.633121 248A 2.637557 249A 2.674266 250A 2.677430 251A 2.699972 252A 2.725963 253A 2.732466 254A 2.750190 255A 2.760709 256A 2.787276 257A 2.794860 258A 2.859670 259A 2.880322 260A 2.885469 261A 2.901877 262A 2.906868 263A 2.933116 264A 2.947623 265A 2.957505 266A 2.970606 267A 2.998564 268A 3.015877 269A 3.086726 270A 3.094638 271A 3.183282 272A 3.234564 273A 3.252113 274A 3.332589 275A 3.359730 276A 3.382810 277A 3.396794 278A 3.604638 279A 3.615068 280A 3.640503 281A 3.657382 282A 3.682594 283A 3.725832 284A 3.739636 285A 3.815533 286A 3.878660 287A 3.911476 288A 4.049282 289A 4.089549 290A 4.167870 291A 4.297193 292A 4.341139 293A 4.427214 294A 4.476687 295A 4.641323 296A 4.749564 297A 4.800375 298A 4.833057 299A 5.128041 300A 5.438902 301A 5.641774 302A 5.681545 303A 5.756931 304A 5.859236 305A 5.888117 306A 5.970102 307A 18.106552 308A 18.147795 309A 18.598605 310A 18.703392 311A 25.240046 312A 25.311078 313A 25.353219 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41143996214453 => Energetics <= Nuclear Repulsion Energy = 520.4522212967955284 One-Electron Energy = -1644.3533242523226363 Two-Electron Energy = 722.7061569707155968 DFT Exchange-Correlation Energy = -51.2046068673329771 Empirical Dispersion Energy = -0.0118871100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4114399621445841 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.0371200 288.1906765 1.1535565 Dipole Y : -30.8773540 30.6909502 -0.1864039 Dipole Z : 29.5533262 -30.4034691 -0.8501429 Magnitude : 1.4450543 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:50:27 2023 Module time: user time = 154.15 seconds = 2.57 minutes system time = 3.08 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 11368.30 seconds = 189.47 minutes system time = 243.16 seconds = 4.05 minutes total time = 1133 seconds = 18.88 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:50:27 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.516987442182 0.829060673043 0.740565523912 12.000000000000 Gh(C) -6.934397591796 0.940599710892 1.649807078533 12.000000000000 Gh(C) -7.621205861645 -3.292840598067 0.204031942539 12.000000000000 Gh(N) -8.722597785446 -1.103807870414 1.357016827095 14.003074004430 Gh(C) -5.300394789494 -3.382681588707 -0.632067007568 12.000000000000 Gh(H) -7.540419209590 2.544383412931 2.780942809233 1.007825032230 Gh(H) -1.340636418488 2.705438361153 -0.144592202424 1.007825032230 Gh(N) -2.587665153751 2.530099690541 1.362583331136 14.003074004430 Gh(N) -3.659481833631 -1.259348484020 -0.705389539036 14.003074004430 Gh(H) -3.268284723824 4.278378851737 1.825885239345 1.007825032230 Gh(H) -1.807608478299 -1.706284259375 -0.328085428004 1.007825032230 Gh(H) -4.463672432356 -5.125771568988 -1.337857767596 1.007825032230 Gh(H) -10.285622436617 -0.509748123871 0.375972975668 1.007825032230 Gh(H) -8.870123561406 -4.933518706568 0.149110519819 1.007825032230 N 2.020356363941 -2.346175961587 -1.441479239044 14.003074004430 C 3.538713978348 -4.203119219344 -0.196453212381 12.000000000000 H 1.327675342489 1.415911524992 -4.409706816519 1.007825032230 C 3.074824703064 4.383399847220 -2.689804990135 12.000000000000 C 3.067273128203 0.142694222580 -1.223889985004 12.000000000000 H 2.452660595545 5.735520816532 -4.101756316594 1.007825032230 C 5.275460508915 -3.598738591723 1.523584367581 12.000000000000 H 6.293348457961 -5.048112002038 2.562084198716 1.007825032230 N 5.773914558565 -1.062696820734 2.256496355322 14.003074004430 C 4.804842224480 0.742795988806 0.526211881264 12.000000000000 H 7.663272564919 -0.783912491883 2.572490231876 1.007825032230 N 1.730815166720 2.038484348027 -2.627926036248 14.003074004430 N 5.484374494565 3.295957949886 1.030664613970 14.003074004430 H 1.797606765983 -2.807387011173 -3.312113112038 1.007825032230 H 5.704043532683 6.814488686585 -0.932391144167 1.007825032230 C 4.815485117931 4.967287546408 -0.966836751554 12.000000000000 H 7.366233796881 3.436446774307 1.459818299880 1.007825032230 H 3.060013437389 -6.156911507146 -0.603052138233 1.007825032230 Nuclear repulsion = 520.452221296795528 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661762 Total Blocks = 4769 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000089121347 0.000031102639 -0.000066639969 2 -0.000019453717 0.000000099637 0.000025790401 3 -0.000017671425 -0.000004143201 0.000009134602 4 0.000003987960 -0.000000384254 -0.000001694481 5 -0.000040278088 0.000010703822 -0.000009776803 6 0.000001568405 0.000001251854 -0.000000607689 7 -0.000226902231 0.000274648276 0.000473143688 8 -0.000110463875 -0.000098784822 0.000186672671 9 -0.000199887692 0.000024875776 -0.000098853532 10 -0.000043927200 0.000004696224 0.000024604430 11 -0.000364540883 0.000058343932 0.000878600819 12 -0.000072689011 -0.000032951979 0.000014110759 13 -0.000000280856 -0.000000202290 0.000000054613 14 -0.000000054638 0.000000037359 -0.000000057562 15 -0.003239433061 -0.000251651539 0.002822449985 16 0.006781108323 -0.002202051833 0.004271907692 17 0.000023970394 0.000038051479 0.001157234586 18 0.007421011124 0.005651548770 0.002394607238 19 0.004837648193 -0.000690625577 -0.001457243345 20 0.000513478987 -0.001991960067 0.001864925567 21 -0.003306013843 -0.001790437012 -0.004073640975 22 -0.001193947737 0.001509520482 -0.001679481804 23 -0.005337253256 0.000938856054 -0.002459524033 24 0.006086444828 -0.000053553856 0.003983381489 25 0.000140663215 0.000522651673 0.000005782740 26 -0.003973844818 -0.000128151837 -0.001552398639 27 -0.004424819538 -0.001237330111 -0.001660931637 28 0.000776564907 0.000418246031 -0.001246761401 29 -0.001488288071 -0.003037558258 -0.000503871823 30 -0.003400628931 -0.000188631334 -0.003910254305 31 0.000584098807 -0.000471348583 0.000211028028 32 0.000376055772 0.002648758381 0.000424288190 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:50:35 2023 Module time: user time = 78.80 seconds = 1.31 minutes system time = 1.65 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 11447.38 seconds = 190.79 minutes system time = 244.82 seconds = 4.08 minutes total time = 1141 seconds = 19.02 minutes Psi4 stopped on: Monday, 04 September 2023 02:50PM Psi4 wall time for execution: 0:00:23.64 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.266591787453 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.280711078228 -0.014119290775 -8.859988724225 -0.014119290775 -8.859988724225 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.51698744 0.82906067 0.74056552 6.000000 12.000000 -6.93439759 0.94059971 1.64980708 6.000000 12.000000 -7.62120586 -3.29284060 0.20403194 7.000000 14.003074 -8.72259779 -1.10380787 1.35701683 6.000000 12.000000 -5.30039479 -3.38268159 -0.63206701 1.000000 1.007825 -7.54041921 2.54438341 2.78094281 1.000000 1.007825 -1.34063642 2.70543836 -0.14459220 7.000000 14.003074 -2.58766515 2.53009969 1.36258333 7.000000 14.003074 -3.65948183 -1.25934848 -0.70538954 1.000000 1.007825 -3.26828472 4.27837885 1.82588524 1.000000 1.007825 -1.80760848 -1.70628426 -0.32808543 1.000000 1.007825 -4.46367243 -5.12577157 -1.33785777 1.000000 1.007825 -10.28562244 -0.50974812 0.37597298 1.000000 1.007825 -8.87012356 -4.93351871 0.14911052 7.000000 14.003074 2.02035636 -2.34617596 -1.44147924 6.000000 12.000000 3.53871398 -4.20311922 -0.19645321 1.000000 1.007825 1.32767534 1.41591152 -4.40970682 6.000000 12.000000 3.07482470 4.38339985 -2.68980499 6.000000 12.000000 3.06727313 0.14269422 -1.22388999 1.000000 1.007825 2.45266060 5.73552082 -4.10175632 6.000000 12.000000 5.27546051 -3.59873859 1.52358437 1.000000 1.007825 6.29334846 -5.04811200 2.56208420 7.000000 14.003074 5.77391456 -1.06269682 2.25649636 6.000000 12.000000 4.80484222 0.74279599 0.52621188 1.000000 1.007825 7.66327256 -0.78391249 2.57249023 7.000000 14.003074 1.73081517 2.03848435 -2.62792604 7.000000 14.003074 5.48437449 3.29595795 1.03066461 1.000000 1.007825 1.79760677 -2.80738701 -3.31211311 1.000000 1.007825 5.70404353 6.81448869 -0.93239114 6.000000 12.000000 4.81548512 4.96728755 -0.96683675 1.000000 1.007825 7.36623380 3.43644677 1.45981830 1.000000 1.007825 3.06001344 -6.15691151 -0.60305214 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.516987 -2.390287 Y(1) = 0.829061 0.438720 Z(1) = 0.740566 0.391890 X(2) = -6.934398 -3.669525 Y(2) = 0.940600 0.497744 Z(2) = 1.649807 0.873040 X(3) = -7.621206 -4.032968 Y(3) = -3.292841 -1.742496 Z(3) = 0.204032 0.107969 X(4) = -8.722598 -4.615800 Y(4) = -1.103808 -0.584110 Z(4) = 1.357017 0.718102 X(5) = -5.300395 -2.804848 Y(5) = -3.382682 -1.790038 Z(5) = -0.632067 -0.334475 X(6) = -7.540419 -3.990218 Y(6) = 2.544383 1.346430 Z(6) = 2.780943 1.471612 X(7) = -1.340636 -0.709434 Y(7) = 2.705438 1.431656 Z(7) = -0.144592 -0.076515 X(8) = -2.587665 -1.369333 Y(8) = 2.530100 1.338871 Z(8) = 1.362583 0.721048 X(9) = -3.659482 -1.936514 Y(9) = -1.259348 -0.666419 Z(9) = -0.705390 -0.373276 X(10) = -3.268285 -1.729502 Y(10) = 4.278379 2.264021 Z(10) = 1.825885 0.966217 X(11) = -1.807608 -0.956545 Y(11) = -1.706284 -0.902927 Z(11) = -0.328085 -0.173615 X(12) = -4.463672 -2.362074 Y(12) = -5.125772 -2.712442 Z(12) = -1.337858 -0.707964 X(13) = -10.285622 -5.442917 Y(13) = -0.509748 -0.269747 Z(13) = 0.375973 0.198956 X(14) = -8.870124 -4.693867 Y(14) = -4.933519 -2.610706 Z(14) = 0.149111 0.078906 X(15) = 2.020356 1.069127 Y(15) = -2.346176 -1.241543 Z(15) = -1.441479 -0.762798 X(16) = 3.538714 1.872607 Y(16) = -4.203119 -2.224195 Z(16) = -0.196453 -0.103959 X(17) = 1.327675 0.702576 Y(17) = 1.415912 0.749268 Z(17) = -4.409707 -2.333516 X(18) = 3.074825 1.627127 Y(18) = 4.383400 2.319595 Z(18) = -2.689805 -1.423384 X(19) = 3.067273 1.623131 Y(19) = 0.142694 0.075511 Z(19) = -1.223890 -0.647655 X(20) = 2.452661 1.297892 Y(20) = 5.735521 3.035107 Z(20) = -4.101756 -2.170556 X(21) = 5.275461 2.791653 Y(21) = -3.598739 -1.904370 Z(21) = 1.523584 0.806246 X(22) = 6.293348 3.330297 Y(22) = -5.048112 -2.671346 Z(22) = 2.562084 1.355797 X(23) = 5.773915 3.055424 Y(23) = -1.062697 -0.562355 Z(23) = 2.256496 1.194086 X(24) = 4.804842 2.542613 Y(24) = 0.742796 0.393071 Z(24) = 0.526212 0.278459 X(25) = 7.663273 4.055229 Y(25) = -0.783912 -0.414829 Z(25) = 2.572490 1.361303 X(26) = 1.730815 0.915908 Y(26) = 2.038484 1.078719 Z(26) = -2.627926 -1.390639 X(27) = 5.484374 2.902206 Y(27) = 3.295958 1.744146 Z(27) = 1.030665 0.545404 X(28) = 1.797607 0.951253 Y(28) = -2.807387 -1.485605 Z(28) = -3.312113 -1.752695 X(29) = 5.704044 3.018450 Y(29) = 6.814489 3.606072 Z(29) = -0.932391 -0.493400 X(30) = 4.815485 2.548245 Y(30) = 4.967288 2.628575 Z(30) = -0.966837 -0.511628 X(31) = 7.366234 3.898043 Y(31) = 3.436447 1.818489 Z(31) = 1.459818 0.772503 X(32) = 3.060013 1.619289 Y(32) = -6.156912 -3.258097 Z(32) = -0.603052 -0.319121 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.39029 -0.15109 -0.00154 -2.39182 Y(1) 0.43872 -0.01812 -0.00006 0.43866 Z(1) 0.39189 0.10510 0.00622 0.39812 X(2) -3.66953 0.14336 0.00268 -3.66684 Y(2) 0.49774 -0.02507 0.00113 0.49887 Z(2) 0.87304 -0.08258 -0.00220 0.87084 X(3) -4.03297 -0.38060 -0.00676 -4.03973 Y(3) -1.74250 0.05281 0.00106 -1.74143 Z(3) 0.10797 0.14252 0.00236 0.11033 X(4) -4.61580 0.02913 -0.00011 -4.61591 Y(4) -0.58411 0.01172 0.00438 -0.57973 Z(4) 0.71810 -0.01438 0.00021 0.71832 X(5) -2.80485 0.33987 0.00621 -2.79864 Y(5) -1.79004 -0.00790 -0.00137 -1.79140 Z(5) -0.33448 -0.11705 -0.00268 -0.33716 X(6) -3.99022 -0.01362 0.00001 -3.99021 Y(6) 1.34643 0.01325 -0.00078 1.34565 Z(6) 1.47161 0.01630 0.00025 1.47186 X(7) -0.70943 -0.04878 -0.00017 -0.70961 Y(7) 1.43166 0.00340 -0.00052 1.43113 Z(7) -0.07651 0.06829 0.00292 -0.07360 X(8) -1.36933 0.05177 -0.00114 -1.37047 Y(8) 1.33887 0.03717 0.00421 1.34308 Z(8) 0.72105 -0.09774 -0.00395 0.71709 X(9) -1.93651 0.00693 0.00131 -1.93520 Y(9) -0.66642 0.01570 -0.00076 -0.66718 Z(9) -0.37328 0.00275 -0.00134 -0.37461 X(10) -1.72950 0.00708 0.00137 -1.72813 Y(10) 2.26402 -0.03274 -0.00280 2.26122 Z(10) 0.96622 0.00488 -0.00070 0.96552 X(11) -0.95655 -0.02355 0.00023 -0.95631 Y(11) -0.90293 0.00108 0.00146 -0.90147 Z(11) -0.17362 -0.00546 -0.00021 -0.17383 X(12) -2.36207 -0.00356 0.00098 -2.36109 Y(12) -2.71244 -0.01840 -0.00188 -2.71432 Z(12) -0.70796 -0.00695 -0.00098 -0.70894 X(13) -5.44292 0.00742 -0.00051 -5.44343 Y(13) -0.26975 -0.01965 -0.00118 -0.27093 Z(13) 0.19896 -0.00494 0.00044 0.19939 X(14) -4.69387 0.01140 -0.00123 -4.69510 Y(14) -2.61071 -0.01574 -0.00287 -2.61358 Z(14) 0.07891 -0.00616 -0.00044 0.07847 X(15) 1.06913 0.02018 0.00068 1.06981 Y(15) -1.24154 -0.00230 -0.00050 -1.24205 Z(15) -0.76280 -0.02572 -0.00225 -0.76505 X(16) 1.87261 -0.04257 -0.00235 1.87026 Y(16) -2.22419 0.00322 -0.00039 -2.22458 Z(16) -0.10396 -0.02379 -0.00078 -0.10474 X(17) 0.70258 -0.00318 -0.00069 0.70188 Y(17) 0.74927 -0.00209 0.00000 0.74927 Z(17) -2.33352 -0.01480 0.00012 -2.33339 X(18) 1.62713 -0.04808 -0.00246 1.62466 Y(18) 2.31960 -0.02545 -0.00012 2.31948 Z(18) -1.42338 -0.02349 -0.00092 -1.42430 X(19) 1.62313 -0.01135 -0.00401 1.61912 Y(19) 0.07551 0.00626 -0.00039 0.07512 Z(19) -0.64765 0.02272 0.00013 -0.64753 X(20) 1.29789 -0.00357 -0.00050 1.29739 Y(20) 3.03511 0.01484 0.00093 3.03604 Z(20) -2.17056 -0.01612 -0.00148 -2.17204 X(21) 2.79165 0.02244 0.00149 2.79315 Y(21) -1.90437 0.01952 -0.00019 -1.90456 Z(21) 0.80625 0.03285 0.00211 0.80836 X(22) 3.33030 0.00922 0.00105 3.33135 Y(22) -2.67135 -0.01189 -0.00089 -2.67224 Z(22) 1.35580 0.01299 0.00058 1.35637 X(23) 3.05542 0.04526 0.00218 3.05761 Y(23) -0.56235 -0.00621 -0.00059 -0.56294 Z(23) 1.19409 0.00584 0.00010 1.19418 X(24) 2.54261 -0.05038 -0.00101 2.54161 Y(24) 0.39307 0.00120 0.00077 0.39384 Z(24) 0.27846 -0.01895 0.00250 0.28096 X(25) 4.05523 -0.00398 0.00073 4.05596 Y(25) -0.41483 -0.00382 0.00023 -0.41460 Z(25) 1.36130 0.00334 0.00131 1.36261 X(26) 0.91591 0.02386 -0.00013 0.91577 Y(26) 1.07872 0.00208 -0.00063 1.07809 Z(26) -1.39064 -0.00366 -0.00287 -1.39351 X(27) 2.90221 0.04234 0.00191 2.90411 Y(27) 1.74415 0.00750 0.00061 1.74476 Z(27) 0.54540 -0.00038 -0.00031 0.54509 X(28) 0.95125 -0.00206 -0.00124 0.95001 Y(28) -1.48561 -0.00418 -0.00029 -1.48589 Z(28) -1.75269 0.00164 -0.00025 -1.75294 X(29) 3.01845 0.01234 0.00103 3.01947 Y(29) 3.60607 0.02453 0.00118 3.60725 Z(29) -0.49340 0.00336 -0.00001 -0.49341 X(30) 2.54824 0.02415 0.00164 2.54989 Y(30) 2.62858 -0.00487 0.00156 2.63014 Z(30) -0.51163 0.04246 0.00181 -0.50981 X(31) 3.89804 -0.00736 0.00069 3.89874 Y(31) 1.81849 0.00510 0.00054 1.81903 Z(31) 0.77250 0.00092 0.00107 0.77357 X(32) 1.61929 -0.00317 -0.00034 1.61895 Y(32) -3.25810 -0.02081 -0.00184 -3.25994 Z(32) -0.31912 -0.00373 -0.00075 -0.31987 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 13 -773.28071108 1.46e-03 4.62e-02 7.91e-03 o 1.28e-02 3.59e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3918248827 0.4386615038 0.3981151791 C -3.6668409986 0.4988725835 0.8708425710 C -4.0397274651 -1.7414323049 0.1103279534 N -4.6159134091 -0.5797322978 0.7183165088 C -2.7986429241 -1.7914037677 -0.3371576657 H -3.9902094861 1.3456462439 1.4718636851 H -0.7096089328 1.4311349108 -0.0735987044 N -1.3704684288 1.3430788640 0.7170931433 N -1.9351999407 -0.6671834851 -0.3746120934 H -1.7281297089 2.2612172411 0.9655168411 H -0.9563124699 -0.9014676198 -0.1738250403 H -2.3610916535 -2.7143235840 -0.7089443882 H -5.4434291649 -0.2709274596 0.1993939598 H -4.6950999552 -2.6135757032 0.0784654892 N 1.0698114379 -1.2420477979 -0.7650452167 C 1.8702552545 -2.2245843698 -0.1047429113 H 0.7018816351 0.7492698479 -2.3333931156 C 1.6246639874 2.3194756074 -1.4243020234 C 1.6191240618 0.0751199955 -0.6475277193 H 1.2973896043 3.0360359043 -2.1720401956 C 2.7931467235 -1.9045571124 0.8083580112 H 3.3313494445 -2.6722386267 1.3563717073 N 3.0576057343 -0.5629435215 1.1941841046 C 2.5416056284 0.3938360916 0.2809600056 H 4.0559568082 -0.4145951876 1.3626111792 N 0.9157741987 1.0780893619 -1.3935112650 N 2.9041116057 1.7447575411 0.5450946167 H 0.9500131736 -1.4858920880 -1.7529446471 H 3.0194749135 3.6072478001 -0.4934076992 C 2.5498885826 2.6301385410 -0.5098139771 H 3.8987362392 1.8190322904 0.7735702975 H 1.6189465572 -3.2599407893 -0.3198694524 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.391824882701 0.438661503757 0.398115179072 C -3.666840998610 0.498872583492 0.870842571039 C -4.039727465120 -1.741432304864 0.110327953377 N -4.615913409100 -0.579732297817 0.718316508754 C -2.798642924148 -1.791403767741 -0.337157665661 H -3.990209486069 1.345646243938 1.471863685135 H -0.709608932818 1.431134910820 -0.073598704364 N -1.370468428780 1.343078864038 0.717093143282 N -1.935199940698 -0.667183485101 -0.374612093446 H -1.728129708868 2.261217241083 0.965516841092 H -0.956312469943 -0.901467619849 -0.173825040255 H -2.361091653496 -2.714323584040 -0.708944388180 H -5.443429164896 -0.270927459562 0.199393959759 H -4.695099955227 -2.613575703171 0.078465489188 N 1.069811437930 -1.242047797883 -0.765045216742 C 1.870255254538 -2.224584369791 -0.104742911339 H 0.701881635133 0.749269847904 -2.333393115573 C 1.624663987422 2.319475607432 -1.424302023408 C 1.619124061784 0.075119995461 -0.647527719276 H 1.297389604272 3.036035904304 -2.172040195631 C 2.793146723475 -1.904557112417 0.808358011232 H 3.331349444479 -2.672238626700 1.356371707307 N 3.057605734282 -0.562943521512 1.194184104602 C 2.541605628403 0.393836091573 0.280960005586 H 4.055956808201 -0.414595187577 1.362611179163 N 0.915774198727 1.078089361881 -1.393511264968 N 2.904111605666 1.744757541065 0.545094616743 H 0.950013173588 -1.485892087988 -1.752944647052 H 3.019474913497 3.607247800148 -0.493407699207 C 2.549888582613 2.630138541030 -0.509813977132 H 3.898736239212 1.819032290426 0.773570297461 H 1.618946557238 -3.259940789347 -0.319869452425 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.519893968359804, 0.8289501038819013, 0.7523286548328796, -6.929325232974009, 0.9427325542999856, 1.6456539576534883, -7.633978530566185, -3.2908301222184946, 0.20848961586526762, -8.722812162026889, -1.0955352689565607, 1.357421472940414, -5.288668649589903, -3.3852625011443735, -0.6371356491981732, -7.54040311187511, 2.5429028627932877, 2.7814192589125795, -1.340966539204216, 2.704453030031807, -0.13908139443673062, -2.5898099939814774, 2.538051217922927, 1.3551096472458501, -3.656997885921397, -1.2607940622698912, -0.7079142598976984, -3.2656918590278874, 4.273081295810609, 1.8245623991810147, -1.8071686585524016, -1.7035269124820542, -0.3284817198284384, -4.461816582212231, -5.129328189706329, -1.339710731841233, -10.286590304983076, -0.5119786984379883, 0.37679997501571755, -8.872453047027934, -4.938942287144109, 0.1482782848646478], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:50:36 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.519893968360 0.828950103882 0.752328654833 12.000000000000 C -6.929325232974 0.942732554300 1.645653957653 12.000000000000 C -7.633978530566 -3.290830122218 0.208489615865 12.000000000000 N -8.722812162027 -1.095535268957 1.357421472940 14.003074004430 C -5.288668649590 -3.385262501144 -0.637135649198 12.000000000000 H -7.540403111875 2.542902862793 2.781419258913 1.007825032230 H -1.340966539204 2.704453030032 -0.139081394437 1.007825032230 N -2.589809993981 2.538051217923 1.355109647246 14.003074004430 N -3.656997885921 -1.260794062270 -0.707914259898 14.003074004430 H -3.265691859028 4.273081295811 1.824562399181 1.007825032230 H -1.807168658552 -1.703526912482 -0.328481719828 1.007825032230 H -4.461816582212 -5.129328189706 -1.339710731841 1.007825032230 H -10.286590304983 -0.511978698438 0.376799975016 1.007825032230 H -8.872453047028 -4.938942287144 0.148278284865 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12237 B = 0.01661 C = 0.01473 [cm^-1] Rotational constants: A = 3668.43063 B = 498.00776 C = 441.70630 [MHz] Nuclear repulsion = 295.228847447567546 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295559 Total Blocks = 2226 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4787 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0289 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.913 [GiB]. Minimum eigenvalue in the overlap matrix is 1.4059073694E-03. Reciprocal condition number of the overlap matrix is 2.5137102385E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.50256538232372 -3.20503e+02 0.00000e+00 @DF-RKS iter 1: -320.40590333427423 9.66620e-02 7.04466e-03 DIIS/ADIIS @DF-RKS iter 2: -320.22958606242099 1.76317e-01 8.47611e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85599575600315 -6.26410e-01 8.30202e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85841085670864 -2.41510e-03 6.25555e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86169717630719 -3.28632e-03 1.63430e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86190982373091 -2.12647e-04 6.69066e-05 DIIS @DF-RKS iter 7: -320.86194642536572 -3.66016e-05 4.63786e-06 DIIS @DF-RKS iter 8: -320.86194656468081 -1.39315e-07 2.59742e-06 DIIS @DF-RKS iter 9: -320.86194661781030 -5.31295e-08 6.97172e-07 DIIS @DF-RKS iter 10: -320.86194662134267 -3.53236e-09 1.57243e-07 DIIS @DF-RKS iter 11: -320.86194662151343 -1.70758e-10 8.18959e-08 DIIS @DF-RKS iter 12: -320.86194662157027 -5.68434e-11 1.89913e-08 DIIS @DF-RKS iter 13: -320.86194662157334 -3.06954e-12 7.22212e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000082814 ; deviation = 8.281e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338774 2A -14.337330 3A -14.320747 4A -10.238345 5A -10.199120 6A -10.193180 7A -10.179944 8A -0.958738 9A -0.898862 10A -0.871596 11A -0.736469 12A -0.681268 13A -0.611178 14A -0.535233 15A -0.514782 16A -0.508083 17A -0.467170 18A -0.449341 19A -0.426585 20A -0.404537 21A -0.382066 22A -0.359738 23A -0.315117 24A -0.282115 25A -0.222984 26A -0.145280 Virtual: 27A 0.027663 28A 0.047758 29A 0.062276 30A 0.086558 31A 0.100959 32A 0.109755 33A 0.113875 34A 0.142813 35A 0.146013 36A 0.205941 37A 0.241447 38A 0.264493 39A 0.321984 40A 0.342992 41A 0.407635 42A 0.425442 43A 0.438051 44A 0.471545 45A 0.484152 46A 0.490617 47A 0.521808 48A 0.530373 49A 0.541709 50A 0.569214 51A 0.586713 52A 0.598511 53A 0.603901 54A 0.617680 55A 0.626190 56A 0.652584 57A 0.665576 58A 0.695170 59A 0.706411 60A 0.763855 61A 0.773241 62A 0.794843 63A 0.824453 64A 0.829248 65A 0.848633 66A 0.874861 67A 0.893702 68A 0.909312 69A 0.959758 70A 0.975997 71A 1.013637 72A 1.027684 73A 1.033323 74A 1.060804 75A 1.072006 76A 1.132854 77A 1.157950 78A 1.234059 79A 1.289044 80A 1.320907 81A 1.356555 82A 1.394894 83A 1.432966 84A 1.451822 85A 1.459242 86A 1.495164 87A 1.529781 88A 1.552824 89A 1.567404 90A 1.584189 91A 1.606476 92A 1.626399 93A 1.661087 94A 1.662232 95A 1.702608 96A 1.730225 97A 1.743357 98A 1.751408 99A 1.796449 100A 1.809542 101A 1.834183 102A 1.870346 103A 1.934542 104A 1.941548 105A 1.974968 106A 1.999048 107A 2.011020 108A 2.024339 109A 2.047185 110A 2.084281 111A 2.091904 112A 2.136222 113A 2.170052 114A 2.228399 115A 2.309148 116A 2.370168 117A 2.393862 118A 2.434806 119A 2.498880 120A 2.520251 121A 2.562429 122A 2.586359 123A 2.602015 124A 2.630575 125A 2.688807 126A 2.711596 127A 2.766109 128A 2.825016 129A 2.847123 130A 2.943198 131A 2.969156 132A 3.131015 133A 3.371801 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86194662157334 => Energetics <= Nuclear Repulsion Energy = 295.2288474475675457 One-Electron Energy = -1018.7813756693035430 Two-Electron Energy = 439.1942453665532753 DFT Exchange-Correlation Energy = -36.4961330163906226 Empirical Dispersion Energy = -0.0075307500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8619466215733382 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.0393077 -288.5936287 0.4456790 Dipole Y : 31.3381919 -30.9177455 0.4204465 Dipole Z : -29.6180479 29.1721236 -0.4459244 Magnitude : 0.7577952 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:50:40 2023 Module time: user time = 41.48 seconds = 0.69 minutes system time = 0.48 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 11493.86 seconds = 191.56 minutes system time = 245.49 seconds = 4.09 minutes total time = 1146 seconds = 19.10 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:50:40 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.519893968360 0.828950103882 0.752328654833 12.000000000000 C -6.929325232974 0.942732554300 1.645653957653 12.000000000000 C -7.633978530566 -3.290830122218 0.208489615865 12.000000000000 N -8.722812162027 -1.095535268957 1.357421472940 14.003074004430 C -5.288668649590 -3.385262501144 -0.637135649198 12.000000000000 H -7.540403111875 2.542902862793 2.781419258913 1.007825032230 H -1.340966539204 2.704453030032 -0.139081394437 1.007825032230 N -2.589809993981 2.538051217923 1.355109647246 14.003074004430 N -3.656997885921 -1.260794062270 -0.707914259898 14.003074004430 H -3.265691859028 4.273081295811 1.824562399181 1.007825032230 H -1.807168658552 -1.703526912482 -0.328481719828 1.007825032230 H -4.461816582212 -5.129328189706 -1.339710731841 1.007825032230 H -10.286590304983 -0.511978698438 0.376799975016 1.007825032230 H -8.872453047028 -4.938942287144 0.148278284865 1.007825032230 Nuclear repulsion = 295.228847447567546 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295559 Total Blocks = 2226 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.014183676662 0.005808597117 -0.006983768106 2 -0.011893963323 0.003800743576 0.007336974218 3 0.026728347336 -0.006510523043 -0.011376344237 4 -0.005789612092 -0.000265958167 0.002536902903 5 -0.020876323626 0.004145822253 0.007806478085 6 0.001311201984 -0.001837520766 -0.000935220495 7 0.008158904925 -0.003346009599 -0.007025501700 8 -0.010292357265 0.001689673978 0.009648036845 9 -0.005443442811 -0.006034769719 0.000488763663 10 -0.000452729491 -0.001647082194 -0.000829580967 11 0.005703510281 -0.000360963150 -0.002552140064 12 0.000042917566 0.002702201252 0.001540414645 13 -0.000203894115 0.000823139209 -0.000197840130 14 -0.001170687194 0.001031534581 0.000547556522 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:50:41 2023 Module time: user time = 14.31 seconds = 0.24 minutes system time = 0.26 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 11508.46 seconds = 191.81 minutes system time = 245.76 seconds = 4.10 minutes total time = 1147 seconds = 19.12 minutes Psi4 stopped on: Monday, 04 September 2023 02:50PM Psi4 wall time for execution: 0:00:05.31 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.021650623570403, -2.3471301727265637, -1.4457259332330292, 3.534270215775621, -4.203855201879746, -0.19793541601393444, 1.3263640628891118, 1.4159148066021052, -4.409473931461691, 3.0701699821223167, 4.3831736527272955, -2.6915407441768067, 3.059701039911238, 0.1419562179670485, -1.2236500480737142, 2.451711030090287, 5.73727636619202, -4.104561103227519, 5.27828233558824, -3.599091332760753, 1.5275752525473099, 6.295338078262257, -5.049799146332741, 2.563171051129606, 5.778037437422459, -1.063809079759271, 2.256680901073048, 4.80293855660408, 0.7442423513932357, 0.5309374627644248, 7.664647544186479, -0.7834713574533398, 2.574961944105601, 1.7305624283543695, 2.0372936327243503, -2.63335464352941, 5.4879755724725, 3.2971139079404432, 1.03007953810592, 1.7952647136579079, -2.8079290982816802, -3.3125852960163935, 5.705980629199165, 6.816710408939743, -0.9324054196927055, 4.8185910715704985, 4.970241514557558, -0.9634087917100792, 7.367543727508231, 3.4374728422690803, 1.4618360009896654, 3.0593656049323945, -6.160395277074909, -0.6044656609834771], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:50:41 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.021650623570 -2.347130172727 -1.445725933233 14.003074004430 C 3.534270215776 -4.203855201880 -0.197935416014 12.000000000000 H 1.326364062889 1.415914806602 -4.409473931462 1.007825032230 C 3.070169982122 4.383173652727 -2.691540744177 12.000000000000 C 3.059701039911 0.141956217967 -1.223650048074 12.000000000000 H 2.451711030090 5.737276366192 -4.104561103228 1.007825032230 C 5.278282335588 -3.599091332761 1.527575252547 12.000000000000 H 6.295338078262 -5.049799146333 2.563171051130 1.007825032230 N 5.778037437422 -1.063809079759 2.256680901073 14.003074004430 C 4.802938556604 0.744242351393 0.530937462764 12.000000000000 H 7.664647544186 -0.783471357453 2.574961944106 1.007825032230 N 1.730562428354 2.037293632724 -2.633354643529 14.003074004430 N 5.487975572473 3.297113907940 1.030079538106 14.003074004430 H 1.795264713658 -2.807929098282 -3.312585296016 1.007825032230 H 5.705980629199 6.816710408940 -0.932405419693 1.007825032230 C 4.818591071570 4.970241514558 -0.963408791710 12.000000000000 H 7.367543727508 3.437472842269 1.461836000990 1.007825032230 H 3.059365604932 -6.160395277075 -0.604465660983 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03466 B = 0.02116 C = 0.01531 [cm^-1] Rotational constants: A = 1039.04153 B = 634.32516 C = 459.07801 [MHz] Nuclear repulsion = 520.159719170436233 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375835 Total Blocks = 2765 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.168 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4268 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6235 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.419 [GiB]. Minimum eigenvalue in the overlap matrix is 9.9849713055E-04. Reciprocal condition number of the overlap matrix is 1.7764166966E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.24298000678925 -4.52243e+02 0.00000e+00 @DF-RKS iter 1: -451.87901681886018 3.63963e-01 5.52225e-03 DIIS/ADIIS @DF-RKS iter 2: -451.69153838516667 1.87478e-01 6.64763e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39992935433941 -7.08391e-01 6.32753e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40483674267824 -4.90739e-03 2.91248e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40611185342038 -1.27511e-03 7.28475e-05 DIIS @DF-RKS iter 6: -452.40618192679153 -7.00734e-05 2.51982e-05 DIIS @DF-RKS iter 7: -452.40619050833078 -8.58154e-06 1.14071e-05 DIIS @DF-RKS iter 8: -452.40619267317697 -2.16485e-06 3.28852e-06 DIIS @DF-RKS iter 9: -452.40619284735629 -1.74179e-07 6.61332e-07 DIIS @DF-RKS iter 10: -452.40619285455244 -7.19615e-09 2.06251e-07 DIIS @DF-RKS iter 11: -452.40619285506972 -5.17275e-10 1.49520e-07 DIIS @DF-RKS iter 12: -452.40619285544057 -3.70846e-10 2.89894e-08 DIIS @DF-RKS iter 13: -452.40619285545313 -1.25624e-11 1.28250e-08 DIIS @DF-RKS iter 14: -452.40619285545597 -2.84217e-12 4.94779e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999665805 ; deviation = -3.342e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.340058 2A -14.339121 3A -14.338030 4A -14.336938 5A -10.225958 6A -10.223733 7A -10.205088 8A -10.203931 9A -10.203801 10A -10.203131 11A -0.978106 12A -0.924780 13A -0.920971 14A -0.871483 15A -0.758977 16A -0.706138 17A -0.689548 18A -0.634014 19A -0.557513 20A -0.549654 21A -0.524064 22A -0.509519 23A -0.478348 24A -0.474365 25A -0.448679 26A -0.439127 27A -0.421435 28A -0.408260 29A -0.361239 30A -0.360804 31A -0.351577 32A -0.340703 33A -0.289390 34A -0.260689 35A -0.179661 36A -0.130300 Virtual: 37A 0.008709 38A 0.040950 39A 0.050697 40A 0.057543 41A 0.064529 42A 0.095917 43A 0.106590 44A 0.121825 45A 0.122860 46A 0.128211 47A 0.161772 48A 0.179527 49A 0.222462 50A 0.231570 51A 0.237585 52A 0.293329 53A 0.296663 54A 0.335080 55A 0.374560 56A 0.399086 57A 0.421499 58A 0.435187 59A 0.462664 60A 0.462808 61A 0.464102 62A 0.482790 63A 0.489094 64A 0.492222 65A 0.507938 66A 0.541027 67A 0.551518 68A 0.562844 69A 0.566463 70A 0.578613 71A 0.580574 72A 0.586465 73A 0.598624 74A 0.628902 75A 0.638046 76A 0.642562 77A 0.652229 78A 0.669166 79A 0.675699 80A 0.694984 81A 0.735970 82A 0.736434 83A 0.761075 84A 0.766702 85A 0.770922 86A 0.825458 87A 0.839491 88A 0.848804 89A 0.887809 90A 0.889716 91A 0.933128 92A 0.944230 93A 0.971164 94A 0.985935 95A 1.006045 96A 1.013903 97A 1.030051 98A 1.032258 99A 1.044950 100A 1.056567 101A 1.065863 102A 1.084612 103A 1.123508 104A 1.146199 105A 1.171330 106A 1.256651 107A 1.274486 108A 1.320340 109A 1.331113 110A 1.341935 111A 1.407425 112A 1.411817 113A 1.419407 114A 1.428978 115A 1.452959 116A 1.493929 117A 1.503420 118A 1.543910 119A 1.565042 120A 1.572217 121A 1.578219 122A 1.583403 123A 1.620066 124A 1.627540 125A 1.630044 126A 1.634501 127A 1.634992 128A 1.655201 129A 1.681954 130A 1.699590 131A 1.714659 132A 1.739473 133A 1.766886 134A 1.776369 135A 1.827931 136A 1.833613 137A 1.843821 138A 1.845659 139A 1.917041 140A 1.935727 141A 1.944464 142A 1.959376 143A 1.977166 144A 1.981343 145A 1.989545 146A 2.034335 147A 2.062260 148A 2.063854 149A 2.090248 150A 2.116615 151A 2.128641 152A 2.176101 153A 2.207172 154A 2.229068 155A 2.270620 156A 2.358149 157A 2.372759 158A 2.379613 159A 2.414288 160A 2.432816 161A 2.447561 162A 2.455317 163A 2.528165 164A 2.542653 165A 2.546191 166A 2.595484 167A 2.616552 168A 2.623479 169A 2.687018 170A 2.717781 171A 2.726849 172A 2.756939 173A 2.875706 174A 2.905574 175A 2.908792 176A 2.927876 177A 2.947482 178A 2.993513 179A 3.361461 180A 3.382533 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40619285545597 => Energetics <= Nuclear Repulsion Energy = 520.1597191704362331 One-Electron Energy = -1643.9282326286249827 Two-Electron Energy = 722.5848066014141295 DFT Exchange-Correlation Energy = -51.2105934286812285 Empirical Dispersion Energy = -0.0118925700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4061928554559699 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.1887017 288.1775170 0.9888154 Dipole Y : -30.8880137 30.6900608 -0.1979529 Dipole Z : 29.5673195 -30.4178971 -0.8505776 Magnitude : 1.3192511 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:50:47 2023 Module time: user time = 61.67 seconds = 1.03 minutes system time = 0.82 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 11571.22 seconds = 192.85 minutes system time = 246.63 seconds = 4.11 minutes total time = 1153 seconds = 19.22 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:50:47 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.021650623570 -2.347130172727 -1.445725933233 14.003074004430 C 3.534270215776 -4.203855201880 -0.197935416014 12.000000000000 H 1.326364062889 1.415914806602 -4.409473931462 1.007825032230 C 3.070169982122 4.383173652727 -2.691540744177 12.000000000000 C 3.059701039911 0.141956217967 -1.223650048074 12.000000000000 H 2.451711030090 5.737276366192 -4.104561103228 1.007825032230 C 5.278282335588 -3.599091332761 1.527575252547 12.000000000000 H 6.295338078262 -5.049799146333 2.563171051130 1.007825032230 N 5.778037437422 -1.063809079759 2.256680901073 14.003074004430 C 4.802938556604 0.744242351393 0.530937462764 12.000000000000 H 7.664647544186 -0.783471357453 2.574961944106 1.007825032230 N 1.730562428354 2.037293632724 -2.633354643529 14.003074004430 N 5.487975572473 3.297113907940 1.030079538106 14.003074004430 H 1.795264713658 -2.807929098282 -3.312585296016 1.007825032230 H 5.705980629199 6.816710408940 -0.932405419693 1.007825032230 C 4.818591071570 4.970241514558 -0.963408791710 12.000000000000 H 7.367543727508 3.437472842269 1.461836000990 1.007825032230 H 3.059365604932 -6.160395277075 -0.604465660983 1.007825032230 Nuclear repulsion = 520.159719170436233 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375835 Total Blocks = 2765 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002640986465 0.000507779413 0.001934395636 2 0.003053446726 -0.003133336301 0.001141096603 3 -0.000048778557 0.000844562755 0.003710585221 4 0.003745859782 0.004434838791 -0.001126371926 5 0.001721936745 -0.002204233619 -0.005194937217 6 0.000455340765 -0.001759100918 0.001670671857 7 0.000507661602 -0.000434928079 0.000092871911 8 -0.001265817900 0.001720961714 -0.001996517663 9 -0.004492757626 0.000478031535 -0.003655392030 10 0.008668160069 0.001424733505 0.007968164116 11 -0.000806317553 0.000376073123 0.000202023719 12 -0.004336865858 -0.001172280543 -0.002603061435 13 -0.004214402933 -0.001816189932 -0.003065205368 14 0.000236727303 0.000757498508 0.000451430366 15 -0.001634829213 -0.003452859604 -0.000625072285 16 0.000940748795 0.001620624638 0.000395489793 17 -0.000208214249 -0.000298119250 0.000349593477 18 0.000329616847 0.002091462630 0.000341051818 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:50:49 2023 Module time: user time = 22.59 seconds = 0.38 minutes system time = 0.48 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 11594.07 seconds = 193.23 minutes system time = 247.12 seconds = 4.12 minutes total time = 1155 seconds = 19.25 minutes Psi4 stopped on: Monday, 04 September 2023 02:50PM Psi4 wall time for execution: 0:00:08.10 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.519893968359804, 0.8289501038819013, 0.7523286548328796, -6.929325232974009, 0.9427325542999856, 1.6456539576534883, -7.633978530566185, -3.2908301222184946, 0.20848961586526762, -8.722812162026889, -1.0955352689565607, 1.357421472940414, -5.288668649589903, -3.3852625011443735, -0.6371356491981732, -7.54040311187511, 2.5429028627932877, 2.7814192589125795, -1.340966539204216, 2.704453030031807, -0.13908139443673062, -2.5898099939814774, 2.538051217922927, 1.3551096472458501, -3.656997885921397, -1.2607940622698912, -0.7079142598976984, -3.2656918590278874, 4.273081295810609, 1.8245623991810147, -1.8071686585524016, -1.7035269124820542, -0.3284817198284384, -4.461816582212231, -5.129328189706329, -1.339710731841233, -10.286590304983076, -0.5119786984379883, 0.37679997501571755, -8.872453047027934, -4.938942287144109, 0.1482782848646478, 2.021650623570403, -2.3471301727265637, -1.4457259332330292, 3.534270215775621, -4.203855201879746, -0.19793541601393444, 1.3263640628891118, 1.4159148066021052, -4.409473931461691, 3.0701699821223167, 4.3831736527272955, -2.6915407441768067, 3.059701039911238, 0.1419562179670485, -1.2236500480737142, 2.451711030090287, 5.73727636619202, -4.104561103227519, 5.27828233558824, -3.599091332760753, 1.5275752525473099, 6.295338078262257, -5.049799146332741, 2.563171051129606, 5.778037437422459, -1.063809079759271, 2.256680901073048, 4.80293855660408, 0.7442423513932357, 0.5309374627644248, 7.664647544186479, -0.7834713574533398, 2.574961944105601, 1.7305624283543695, 2.0372936327243503, -2.63335464352941, 5.4879755724725, 3.2971139079404432, 1.03007953810592, 1.7952647136579079, -2.8079290982816802, -3.3125852960163935, 5.705980629199165, 6.816710408939743, -0.9324054196927055, 4.8185910715704985, 4.970241514557558, -0.9634087917100792, 7.367543727508231, 3.4374728422690803, 1.4618360009896654, 3.0593656049323945, -6.160395277074909, -0.6044656609834771], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:50:49 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.519893968360 0.828950103882 0.752328654833 12.000000000000 C -6.929325232974 0.942732554300 1.645653957653 12.000000000000 C -7.633978530566 -3.290830122218 0.208489615865 12.000000000000 N -8.722812162027 -1.095535268957 1.357421472940 14.003074004430 C -5.288668649590 -3.385262501144 -0.637135649198 12.000000000000 H -7.540403111875 2.542902862793 2.781419258913 1.007825032230 H -1.340966539204 2.704453030032 -0.139081394437 1.007825032230 N -2.589809993981 2.538051217923 1.355109647246 14.003074004430 N -3.656997885921 -1.260794062270 -0.707914259898 14.003074004430 H -3.265691859028 4.273081295811 1.824562399181 1.007825032230 H -1.807168658552 -1.703526912482 -0.328481719828 1.007825032230 H -4.461816582212 -5.129328189706 -1.339710731841 1.007825032230 H -10.286590304983 -0.511978698438 0.376799975016 1.007825032230 H -8.872453047028 -4.938942287144 0.148278284865 1.007825032230 N 2.021650623570 -2.347130172727 -1.445725933233 14.003074004430 C 3.534270215776 -4.203855201880 -0.197935416014 12.000000000000 H 1.326364062889 1.415914806602 -4.409473931462 1.007825032230 C 3.070169982122 4.383173652727 -2.691540744177 12.000000000000 C 3.059701039911 0.141956217967 -1.223650048074 12.000000000000 H 2.451711030090 5.737276366192 -4.104561103228 1.007825032230 C 5.278282335588 -3.599091332761 1.527575252547 12.000000000000 H 6.295338078262 -5.049799146333 2.563171051130 1.007825032230 N 5.778037437422 -1.063809079759 2.256680901073 14.003074004430 C 4.802938556604 0.744242351393 0.530937462764 12.000000000000 H 7.664647544186 -0.783471357453 2.574961944106 1.007825032230 N 1.730562428354 2.037293632724 -2.633354643529 14.003074004430 N 5.487975572473 3.297113907940 1.030079538106 14.003074004430 H 1.795264713658 -2.807929098282 -3.312585296016 1.007825032230 H 5.705980629199 6.816710408940 -0.932405419693 1.007825032230 C 4.818591071570 4.970241514558 -0.963408791710 12.000000000000 H 7.367543727508 3.437472842269 1.461836000990 1.007825032230 H 3.059365604932 -6.160395277075 -0.604465660983 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02678 B = 0.00910 C = 0.00767 [cm^-1] Rotational constants: A = 802.83077 B = 272.68853 C = 229.94069 [MHz] Nuclear repulsion = 1191.666653209955939 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661794 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.474 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2533 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7307 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.114 [GiB]. Minimum eigenvalue in the overlap matrix is 9.6355997539E-04. Reciprocal condition number of the overlap matrix is 1.6879524475E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.82670218363387 -7.72827e+02 0.00000e+00 @DF-RKS iter 1: -772.33445833403766 4.92244e-01 4.31115e-03 DIIS/ADIIS @DF-RKS iter 2: -771.90953796295594 4.24920e-01 5.25637e-03 DIIS/ADIIS @DF-RKS iter 3: -773.26677137693105 -1.35723e+00 6.62093e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27731782959677 -1.05465e-02 4.76529e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28736077932967 -1.00429e-02 1.80009e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28890897072279 -1.54819e-03 5.53711e-05 DIIS @DF-RKS iter 7: -773.28905076027195 -1.41790e-04 8.17965e-06 DIIS @DF-RKS iter 8: -773.28905328899714 -2.52873e-06 3.55036e-06 DIIS @DF-RKS iter 9: -773.28905382505377 -5.36057e-07 1.40152e-06 DIIS @DF-RKS iter 10: -773.28905391240858 -8.73548e-08 5.12210e-07 DIIS @DF-RKS iter 11: -773.28905392519403 -1.27854e-08 1.52411e-07 DIIS @DF-RKS iter 12: -773.28905392626245 -1.06843e-09 5.38414e-08 DIIS @DF-RKS iter 13: -773.28905392639138 -1.28921e-10 2.01154e-08 DIIS @DF-RKS iter 14: -773.28905392640843 -1.70530e-11 8.30716e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000489053 ; deviation = 4.891e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.360043 2A -14.359382 3A -14.356299 4A -14.355907 5A -14.305648 6A -14.299830 7A -14.299570 8A -10.245365 9A -10.240351 10A -10.220894 11A -10.220092 12A -10.218951 13A -10.217679 14A -10.211410 15A -10.178509 16A -10.172707 17A -10.153111 18A -0.996453 19A -0.943885 20A -0.938946 21A -0.929550 22A -0.890155 23A -0.872966 24A -0.842034 25A -0.775316 26A -0.722104 27A -0.712944 28A -0.707042 29A -0.655537 30A -0.651250 31A -0.585999 32A -0.574437 33A -0.565685 34A -0.541006 35A -0.527133 36A -0.508952 37A -0.496665 38A -0.492240 39A -0.486838 40A -0.483588 41A -0.466010 42A -0.455494 43A -0.442764 44A -0.436711 45A -0.425493 46A -0.420556 47A -0.402797 48A -0.386728 49A -0.377434 50A -0.375797 51A -0.367544 52A -0.355079 53A -0.352940 54A -0.337232 55A -0.308951 56A -0.288887 57A -0.276718 58A -0.257766 59A -0.198729 60A -0.196601 61A -0.150627 62A -0.120619 Virtual: 63A -0.007822 64A 0.027779 65A 0.038114 66A 0.041125 67A 0.049455 68A 0.051006 69A 0.082889 70A 0.084554 71A 0.090454 72A 0.098580 73A 0.102217 74A 0.110424 75A 0.113760 76A 0.121787 77A 0.127330 78A 0.147262 79A 0.150464 80A 0.152593 81A 0.165459 82A 0.181265 83A 0.198210 84A 0.205987 85A 0.215676 86A 0.221590 87A 0.240447 88A 0.268704 89A 0.275633 90A 0.282642 91A 0.289285 92A 0.320912 93A 0.345143 94A 0.361314 95A 0.366617 96A 0.383414 97A 0.404269 98A 0.419708 99A 0.427088 100A 0.439936 101A 0.442497 102A 0.448052 103A 0.449878 104A 0.459258 105A 0.466727 106A 0.476433 107A 0.479727 108A 0.493368 109A 0.504278 110A 0.506409 111A 0.519033 112A 0.523323 113A 0.536952 114A 0.546956 115A 0.547379 116A 0.555860 117A 0.558624 118A 0.564274 119A 0.571466 120A 0.583176 121A 0.585229 122A 0.593223 123A 0.600684 124A 0.610750 125A 0.612157 126A 0.625225 127A 0.631163 128A 0.638271 129A 0.644434 130A 0.645458 131A 0.651905 132A 0.659211 133A 0.663901 134A 0.667836 135A 0.686937 136A 0.703367 137A 0.713018 138A 0.721363 139A 0.728106 140A 0.741974 141A 0.745700 142A 0.758580 143A 0.767303 144A 0.779205 145A 0.787636 146A 0.806761 147A 0.825802 148A 0.828969 149A 0.854485 150A 0.865424 151A 0.874852 152A 0.880976 153A 0.882838 154A 0.898004 155A 0.904950 156A 0.922811 157A 0.932302 158A 0.941024 159A 0.959908 160A 0.967124 161A 0.981971 162A 0.987306 163A 0.994447 164A 0.999327 165A 1.006650 166A 1.016795 167A 1.028323 168A 1.029993 169A 1.039228 170A 1.043233 171A 1.049080 172A 1.063495 173A 1.071209 174A 1.073107 175A 1.091174 176A 1.099624 177A 1.115491 178A 1.129587 179A 1.138199 180A 1.157500 181A 1.167443 182A 1.188146 183A 1.257063 184A 1.260739 185A 1.295670 186A 1.307546 187A 1.316280 188A 1.325976 189A 1.337194 190A 1.363794 191A 1.383440 192A 1.392547 193A 1.407642 194A 1.418272 195A 1.419319 196A 1.436178 197A 1.443785 198A 1.464296 199A 1.476170 200A 1.482691 201A 1.486552 202A 1.497728 203A 1.522012 204A 1.541308 205A 1.549559 206A 1.555234 207A 1.561591 208A 1.563226 209A 1.577734 210A 1.578150 211A 1.597839 212A 1.605490 213A 1.612970 214A 1.616869 215A 1.618605 216A 1.627179 217A 1.629608 218A 1.635879 219A 1.651438 220A 1.664520 221A 1.686910 222A 1.688095 223A 1.696119 224A 1.704458 225A 1.714797 226A 1.724717 227A 1.736134 228A 1.748521 229A 1.764397 230A 1.765222 231A 1.784896 232A 1.801677 233A 1.816467 234A 1.821271 235A 1.826735 236A 1.830718 237A 1.853905 238A 1.862532 239A 1.873646 240A 1.907163 241A 1.916744 242A 1.921877 243A 1.935086 244A 1.945568 245A 1.954061 246A 1.965674 247A 1.974754 248A 1.983225 249A 1.996814 250A 2.009383 251A 2.020791 252A 2.033960 253A 2.048313 254A 2.065000 255A 2.069555 256A 2.082005 257A 2.098757 258A 2.104104 259A 2.108067 260A 2.121689 261A 2.136910 262A 2.148908 263A 2.161814 264A 2.196541 265A 2.205309 266A 2.235988 267A 2.249505 268A 2.267201 269A 2.295747 270A 2.336660 271A 2.350847 272A 2.358482 273A 2.370915 274A 2.396810 275A 2.406042 276A 2.418270 277A 2.425715 278A 2.432224 279A 2.442636 280A 2.465244 281A 2.521088 282A 2.530003 283A 2.541022 284A 2.552558 285A 2.563224 286A 2.592672 287A 2.596936 288A 2.603957 289A 2.609518 290A 2.633932 291A 2.637305 292A 2.662422 293A 2.685119 294A 2.707283 295A 2.716420 296A 2.723776 297A 2.746103 298A 2.756684 299A 2.815717 300A 2.860080 301A 2.875453 302A 2.895706 303A 2.899730 304A 2.921565 305A 2.932774 306A 2.956736 307A 2.976135 308A 2.985411 309A 3.016023 310A 3.177608 311A 3.345825 312A 3.366857 313A 3.402637 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28905392640843 => Energetics <= Nuclear Repulsion Energy = 1191.6666532099559390 One-Electron Energy = -3415.3856728908890545 Two-Electron Energy = 1538.1751712571735879 DFT Exchange-Correlation Energy = -87.7177821526486099 Empirical Dispersion Energy = -0.0274233500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2890539264084282 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.7731474 -0.4161117 2.3570357 Dipole Y : 0.5235247 -0.2276847 0.2958400 Dipole Z : -0.0745426 -1.2457735 -1.3203161 Magnitude : 2.7177883 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:51:07 2023 Module time: user time = 177.53 seconds = 2.96 minutes system time = 4.32 seconds = 0.07 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 11772.63 seconds = 196.21 minutes system time = 251.47 seconds = 4.19 minutes total time = 1173 seconds = 19.55 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:51:07 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.519893968360 0.828950103882 0.752328654833 12.000000000000 C -6.929325232974 0.942732554300 1.645653957653 12.000000000000 C -7.633978530566 -3.290830122218 0.208489615865 12.000000000000 N -8.722812162027 -1.095535268957 1.357421472940 14.003074004430 C -5.288668649590 -3.385262501144 -0.637135649198 12.000000000000 H -7.540403111875 2.542902862793 2.781419258913 1.007825032230 H -1.340966539204 2.704453030032 -0.139081394437 1.007825032230 N -2.589809993981 2.538051217923 1.355109647246 14.003074004430 N -3.656997885921 -1.260794062270 -0.707914259898 14.003074004430 H -3.265691859028 4.273081295811 1.824562399181 1.007825032230 H -1.807168658552 -1.703526912482 -0.328481719828 1.007825032230 H -4.461816582212 -5.129328189706 -1.339710731841 1.007825032230 H -10.286590304983 -0.511978698438 0.376799975016 1.007825032230 H -8.872453047028 -4.938942287144 0.148278284865 1.007825032230 N 2.021650623570 -2.347130172727 -1.445725933233 14.003074004430 C 3.534270215776 -4.203855201880 -0.197935416014 12.000000000000 H 1.326364062889 1.415914806602 -4.409473931462 1.007825032230 C 3.070169982122 4.383173652727 -2.691540744177 12.000000000000 C 3.059701039911 0.141956217967 -1.223650048074 12.000000000000 H 2.451711030090 5.737276366192 -4.104561103228 1.007825032230 C 5.278282335588 -3.599091332761 1.527575252547 12.000000000000 H 6.295338078262 -5.049799146333 2.563171051130 1.007825032230 N 5.778037437422 -1.063809079759 2.256680901073 14.003074004430 C 4.802938556604 0.744242351393 0.530937462764 12.000000000000 H 7.664647544186 -0.783471357453 2.574961944106 1.007825032230 N 1.730562428354 2.037293632724 -2.633354643529 14.003074004430 N 5.487975572473 3.297113907940 1.030079538106 14.003074004430 H 1.795264713658 -2.807929098282 -3.312585296016 1.007825032230 H 5.705980629199 6.816710408940 -0.932405419693 1.007825032230 C 4.818591071570 4.970241514558 -0.963408791710 12.000000000000 H 7.367543727508 3.437472842269 1.461836000990 1.007825032230 H 3.059365604932 -6.160395277075 -0.604465660983 1.007825032230 Nuclear repulsion = 1191.666653209955939 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661794 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.011026830300 0.003521655423 -0.007177989758 2 -0.011447849550 0.002214959843 0.006992992880 3 0.027843369971 -0.005289071412 -0.011137833237 4 -0.003895331856 0.001046157337 0.001929324870 5 -0.022424238650 -0.000679256722 0.007587847887 6 0.001275967351 -0.001576465887 -0.001664518996 7 0.003995144854 -0.000468773825 -0.004730031281 8 -0.005443280609 0.001342575788 0.009729532591 9 -0.001082350622 -0.004400197904 -0.001672777743 10 0.000483788230 -0.000825068286 -0.001783822906 11 0.001440740022 0.000211135918 0.000859093525 12 -0.000478860822 0.003247667104 0.001347338692 13 -0.000100704234 0.000985518478 0.000712644736 14 -0.000766379787 0.001353469546 0.000357456890 15 -0.001019755842 -0.000435866276 0.001607548007 16 0.000612596906 -0.000139924825 -0.001175044641 17 0.001569481224 0.000893308996 0.003262507409 18 0.000882243275 0.000753012256 -0.000557405963 19 -0.003466706981 -0.002440726443 -0.005144611562 20 0.000562054263 -0.001453517801 0.001576148344 21 0.001485411210 -0.001691095485 0.000260909606 22 -0.001258090773 0.001589170052 -0.001684596016 23 -0.004127926659 0.000221395395 0.000135043265 24 0.008380255390 0.000860395052 0.004681448461 25 -0.000139789353 0.000286695791 -0.000595589295 26 -0.002170412586 -0.000521033849 -0.003249568256 27 -0.003947082488 -0.000000241955 0.000421533507 28 0.001088216513 0.000646454041 0.000551855302 29 -0.001659028404 -0.003263105843 -0.000479308644 30 0.001809468714 0.002896987282 -0.000785496309 31 0.000445487586 -0.000628285923 -0.000459538898 32 0.000502131734 0.001685107258 0.000313817225 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:51:15 2023 Module time: user time = 79.75 seconds = 1.33 minutes system time = 1.86 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 11853.08 seconds = 197.55 minutes system time = 253.36 seconds = 4.22 minutes total time = 1181 seconds = 19.68 minutes Psi4 stopped on: Monday, 04 September 2023 02:51PM Psi4 wall time for execution: 0:00:25.95 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.519893968359804, 0.8289501038819013, 0.7523286548328796, -6.929325232974009, 0.9427325542999856, 1.6456539576534883, -7.633978530566185, -3.2908301222184946, 0.20848961586526762, -8.722812162026889, -1.0955352689565607, 1.357421472940414, -5.288668649589903, -3.3852625011443735, -0.6371356491981732, -7.54040311187511, 2.5429028627932877, 2.7814192589125795, -1.340966539204216, 2.704453030031807, -0.13908139443673062, -2.5898099939814774, 2.538051217922927, 1.3551096472458501, -3.656997885921397, -1.2607940622698912, -0.7079142598976984, -3.2656918590278874, 4.273081295810609, 1.8245623991810147, -1.8071686585524016, -1.7035269124820542, -0.3284817198284384, -4.461816582212231, -5.129328189706329, -1.339710731841233, -10.286590304983076, -0.5119786984379883, 0.37679997501571755, -8.872453047027934, -4.938942287144109, 0.1482782848646478, 2.021650623570403, -2.3471301727265637, -1.4457259332330292, 3.534270215775621, -4.203855201879746, -0.19793541601393444, 1.3263640628891118, 1.4159148066021052, -4.409473931461691, 3.0701699821223167, 4.3831736527272955, -2.6915407441768067, 3.059701039911238, 0.1419562179670485, -1.2236500480737142, 2.451711030090287, 5.73727636619202, -4.104561103227519, 5.27828233558824, -3.599091332760753, 1.5275752525473099, 6.295338078262257, -5.049799146332741, 2.563171051129606, 5.778037437422459, -1.063809079759271, 2.256680901073048, 4.80293855660408, 0.7442423513932357, 0.5309374627644248, 7.664647544186479, -0.7834713574533398, 2.574961944105601, 1.7305624283543695, 2.0372936327243503, -2.63335464352941, 5.4879755724725, 3.2971139079404432, 1.03007953810592, 1.7952647136579079, -2.8079290982816802, -3.3125852960163935, 5.705980629199165, 6.816710408939743, -0.9324054196927055, 4.8185910715704985, 4.970241514557558, -0.9634087917100792, 7.367543727508231, 3.4374728422690803, 1.4618360009896654, 3.0593656049323945, -6.160395277074909, -0.6044656609834771], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:51:15 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.519893968360 0.828950103882 0.752328654833 12.000000000000 C -6.929325232974 0.942732554300 1.645653957653 12.000000000000 C -7.633978530566 -3.290830122218 0.208489615865 12.000000000000 N -8.722812162027 -1.095535268957 1.357421472940 14.003074004430 C -5.288668649590 -3.385262501144 -0.637135649198 12.000000000000 H -7.540403111875 2.542902862793 2.781419258913 1.007825032230 H -1.340966539204 2.704453030032 -0.139081394437 1.007825032230 N -2.589809993981 2.538051217923 1.355109647246 14.003074004430 N -3.656997885921 -1.260794062270 -0.707914259898 14.003074004430 H -3.265691859028 4.273081295811 1.824562399181 1.007825032230 H -1.807168658552 -1.703526912482 -0.328481719828 1.007825032230 H -4.461816582212 -5.129328189706 -1.339710731841 1.007825032230 H -10.286590304983 -0.511978698438 0.376799975016 1.007825032230 H -8.872453047028 -4.938942287144 0.148278284865 1.007825032230 Gh(N) 2.021650623570 -2.347130172727 -1.445725933233 14.003074004430 Gh(C) 3.534270215776 -4.203855201880 -0.197935416014 12.000000000000 Gh(H) 1.326364062889 1.415914806602 -4.409473931462 1.007825032230 Gh(C) 3.070169982122 4.383173652727 -2.691540744177 12.000000000000 Gh(C) 3.059701039911 0.141956217967 -1.223650048074 12.000000000000 Gh(H) 2.451711030090 5.737276366192 -4.104561103228 1.007825032230 Gh(C) 5.278282335588 -3.599091332761 1.527575252547 12.000000000000 Gh(H) 6.295338078262 -5.049799146333 2.563171051130 1.007825032230 Gh(N) 5.778037437422 -1.063809079759 2.256680901073 14.003074004430 Gh(C) 4.802938556604 0.744242351393 0.530937462764 12.000000000000 Gh(H) 7.664647544186 -0.783471357453 2.574961944106 1.007825032230 Gh(N) 1.730562428354 2.037293632724 -2.633354643529 14.003074004430 Gh(N) 5.487975572473 3.297113907940 1.030079538106 14.003074004430 Gh(H) 1.795264713658 -2.807929098282 -3.312585296016 1.007825032230 Gh(H) 5.705980629199 6.816710408940 -0.932405419693 1.007825032230 Gh(C) 4.818591071570 4.970241514558 -0.963408791710 12.000000000000 Gh(H) 7.367543727508 3.437472842269 1.461836000990 1.007825032230 Gh(H) 3.059365604932 -6.160395277075 -0.604465660983 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02678 B = 0.00910 C = 0.00767 [cm^-1] Rotational constants: A = 802.83077 B = 272.68853 C = 229.94069 [MHz] Nuclear repulsion = 295.228847447567546 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661794 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.474 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2533 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7307 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.114 [GiB]. Minimum eigenvalue in the overlap matrix is 9.6355997539E-04. Reciprocal condition number of the overlap matrix is 1.6879524475E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.50259308714573 -3.20503e+02 0.00000e+00 @DF-RKS iter 1: -320.40704951529329 9.55436e-02 2.99316e-03 DIIS/ADIIS @DF-RKS iter 2: -319.42348380937051 9.83566e-01 4.64102e-03 DIIS/ADIIS @DF-RKS iter 3: -320.79593178004620 -1.37245e+00 1.10300e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85276981400420 -5.68380e-02 4.66253e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86059131812766 -7.82150e-03 2.32553e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86302218504193 -2.43087e-03 8.62583e-05 DIIS @DF-RKS iter 7: -320.86338780985847 -3.65625e-04 1.42347e-05 DIIS @DF-RKS iter 8: -320.86339401405411 -6.20420e-06 8.77527e-06 DIIS @DF-RKS iter 9: -320.86339741920381 -3.40515e-06 1.34856e-06 DIIS @DF-RKS iter 10: -320.86339748382261 -6.46188e-08 6.97990e-07 DIIS @DF-RKS iter 11: -320.86339750738415 -2.35615e-08 1.37267e-07 DIIS @DF-RKS iter 12: -320.86339750839244 -1.00829e-09 2.88286e-08 DIIS @DF-RKS iter 13: -320.86339750843871 -4.62705e-11 1.28005e-08 DIIS @DF-RKS iter 14: -320.86339750844672 -8.01492e-12 3.39247e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000439276 ; deviation = 4.393e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.340009 2A -14.338256 3A -14.321509 4A -10.239049 5A -10.199716 6A -10.193788 7A -10.180861 8A -0.959462 9A -0.899547 10A -0.872304 11A -0.737120 12A -0.681934 13A -0.611858 14A -0.535849 15A -0.515392 16A -0.508673 17A -0.467856 18A -0.449932 19A -0.427269 20A -0.405154 21A -0.382830 22A -0.360419 23A -0.315815 24A -0.282900 25A -0.223715 26A -0.146217 Virtual: 27A 0.012731 28A 0.026622 29A 0.047476 30A 0.072483 31A 0.085374 32A 0.091992 33A 0.102427 34A 0.106736 35A 0.121733 36A 0.132108 37A 0.137510 38A 0.144595 39A 0.154587 40A 0.168058 41A 0.197817 42A 0.210989 43A 0.217326 44A 0.228150 45A 0.242300 46A 0.256158 47A 0.272033 48A 0.283642 49A 0.290093 50A 0.319219 51A 0.331154 52A 0.337798 53A 0.342250 54A 0.345934 55A 0.398021 56A 0.403087 57A 0.407425 58A 0.415188 59A 0.425432 60A 0.439007 61A 0.444385 62A 0.460679 63A 0.464161 64A 0.472350 65A 0.481620 66A 0.495827 67A 0.500367 68A 0.507540 69A 0.525399 70A 0.527116 71A 0.537506 72A 0.547212 73A 0.548776 74A 0.560752 75A 0.575592 76A 0.595352 77A 0.599966 78A 0.608303 79A 0.618427 80A 0.624513 81A 0.630701 82A 0.645107 83A 0.651942 84A 0.678233 85A 0.684907 86A 0.698214 87A 0.703693 88A 0.708323 89A 0.715606 90A 0.730841 91A 0.732934 92A 0.752190 93A 0.759254 94A 0.772818 95A 0.776624 96A 0.792067 97A 0.801714 98A 0.814871 99A 0.827174 100A 0.841427 101A 0.846495 102A 0.858882 103A 0.867593 104A 0.886075 105A 0.909765 106A 0.918454 107A 0.927347 108A 0.933350 109A 0.967764 110A 0.973382 111A 0.981053 112A 0.988575 113A 1.013066 114A 1.016650 115A 1.022112 116A 1.035876 117A 1.045000 118A 1.045836 119A 1.072203 120A 1.074080 121A 1.085168 122A 1.132305 123A 1.149032 124A 1.163541 125A 1.196662 126A 1.257532 127A 1.298623 128A 1.333406 129A 1.359871 130A 1.388866 131A 1.397335 132A 1.410354 133A 1.427639 134A 1.435637 135A 1.455235 136A 1.462298 137A 1.502054 138A 1.529021 139A 1.553758 140A 1.573239 141A 1.581859 142A 1.589125 143A 1.613842 144A 1.628684 145A 1.636246 146A 1.644176 147A 1.657463 148A 1.669565 149A 1.675130 150A 1.702078 151A 1.707267 152A 1.712968 153A 1.728458 154A 1.738151 155A 1.745925 156A 1.749079 157A 1.754955 158A 1.767844 159A 1.772225 160A 1.786385 161A 1.801473 162A 1.814952 163A 1.825777 164A 1.832726 165A 1.847971 166A 1.860169 167A 1.883045 168A 1.904821 169A 1.921900 170A 1.930456 171A 1.939270 172A 1.947622 173A 1.958725 174A 1.969195 175A 1.973872 176A 1.988083 177A 1.991589 178A 2.002209 179A 2.016281 180A 2.021811 181A 2.030028 182A 2.043623 183A 2.046856 184A 2.056128 185A 2.063370 186A 2.076465 187A 2.083452 188A 2.090932 189A 2.094075 190A 2.095335 191A 2.114929 192A 2.121317 193A 2.142017 194A 2.161399 195A 2.188228 196A 2.193780 197A 2.206784 198A 2.210605 199A 2.224142 200A 2.243189 201A 2.248946 202A 2.254792 203A 2.269438 204A 2.307920 205A 2.310478 206A 2.333076 207A 2.347927 208A 2.361609 209A 2.367476 210A 2.378114 211A 2.391863 212A 2.401561 213A 2.403115 214A 2.426602 215A 2.436769 216A 2.446545 217A 2.458758 218A 2.494471 219A 2.496058 220A 2.502757 221A 2.522754 222A 2.532072 223A 2.555640 224A 2.565183 225A 2.569038 226A 2.585479 227A 2.596628 228A 2.607201 229A 2.632328 230A 2.647920 231A 2.664712 232A 2.684382 233A 2.695391 234A 2.702827 235A 2.706441 236A 2.729751 237A 2.749998 238A 2.760853 239A 2.766464 240A 2.789195 241A 2.798971 242A 2.827257 243A 2.854325 244A 2.880532 245A 2.907096 246A 2.915363 247A 2.949281 248A 2.954172 249A 2.969610 250A 2.992262 251A 3.012028 252A 3.051854 253A 3.092703 254A 3.130671 255A 3.131149 256A 3.148840 257A 3.203369 258A 3.212876 259A 3.222424 260A 3.234251 261A 3.254214 262A 3.357589 263A 3.374407 264A 3.419483 265A 3.524319 266A 3.581002 267A 3.643778 268A 3.680134 269A 3.687259 270A 3.731671 271A 3.745206 272A 3.762227 273A 3.798097 274A 3.801258 275A 3.872813 276A 3.939665 277A 3.957558 278A 4.046096 279A 4.067201 280A 4.169464 281A 4.239247 282A 4.241704 283A 4.330979 284A 4.432380 285A 4.458205 286A 4.508818 287A 4.614489 288A 4.624341 289A 4.718466 290A 4.769261 291A 4.776314 292A 4.793068 293A 5.146388 294A 5.164239 295A 5.453802 296A 5.515611 297A 5.538610 298A 5.682394 299A 5.737290 300A 5.787103 301A 5.803995 302A 5.886381 303A 5.941975 304A 18.112098 305A 18.138674 306A 18.199296 307A 18.612234 308A 18.686599 309A 18.760198 310A 25.224385 311A 25.260493 312A 25.306051 313A 25.345420 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86339750844672 => Energetics <= Nuclear Repulsion Energy = 295.2288474475675457 One-Electron Energy = -1018.7481142911634606 Two-Electron Energy = 439.1573035910800513 DFT Exchange-Correlation Energy = -36.4939035059308381 Empirical Dispersion Energy = -0.0075307500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8633975084467238 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.0003575 -288.5936287 0.4067288 Dipole Y : 31.3365569 -30.9177455 0.4188115 Dipole Z : -29.6016520 29.1721236 -0.4295284 Magnitude : 0.7247938 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:51:31 2023 Module time: user time = 160.19 seconds = 2.67 minutes system time = 3.18 seconds = 0.05 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 12014.57 seconds = 200.24 minutes system time = 256.58 seconds = 4.28 minutes total time = 1197 seconds = 19.95 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:51:31 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.519893968360 0.828950103882 0.752328654833 12.000000000000 C -6.929325232974 0.942732554300 1.645653957653 12.000000000000 C -7.633978530566 -3.290830122218 0.208489615865 12.000000000000 N -8.722812162027 -1.095535268957 1.357421472940 14.003074004430 C -5.288668649590 -3.385262501144 -0.637135649198 12.000000000000 H -7.540403111875 2.542902862793 2.781419258913 1.007825032230 H -1.340966539204 2.704453030032 -0.139081394437 1.007825032230 N -2.589809993981 2.538051217923 1.355109647246 14.003074004430 N -3.656997885921 -1.260794062270 -0.707914259898 14.003074004430 H -3.265691859028 4.273081295811 1.824562399181 1.007825032230 H -1.807168658552 -1.703526912482 -0.328481719828 1.007825032230 H -4.461816582212 -5.129328189706 -1.339710731841 1.007825032230 H -10.286590304983 -0.511978698438 0.376799975016 1.007825032230 H -8.872453047028 -4.938942287144 0.148278284865 1.007825032230 Gh(N) 2.021650623570 -2.347130172727 -1.445725933233 14.003074004430 Gh(C) 3.534270215776 -4.203855201880 -0.197935416014 12.000000000000 Gh(H) 1.326364062889 1.415914806602 -4.409473931462 1.007825032230 Gh(C) 3.070169982122 4.383173652727 -2.691540744177 12.000000000000 Gh(C) 3.059701039911 0.141956217967 -1.223650048074 12.000000000000 Gh(H) 2.451711030090 5.737276366192 -4.104561103228 1.007825032230 Gh(C) 5.278282335588 -3.599091332761 1.527575252547 12.000000000000 Gh(H) 6.295338078262 -5.049799146333 2.563171051130 1.007825032230 Gh(N) 5.778037437422 -1.063809079759 2.256680901073 14.003074004430 Gh(C) 4.802938556604 0.744242351393 0.530937462764 12.000000000000 Gh(H) 7.664647544186 -0.783471357453 2.574961944106 1.007825032230 Gh(N) 1.730562428354 2.037293632724 -2.633354643529 14.003074004430 Gh(N) 5.487975572473 3.297113907940 1.030079538106 14.003074004430 Gh(H) 1.795264713658 -2.807929098282 -3.312585296016 1.007825032230 Gh(H) 5.705980629199 6.816710408940 -0.932405419693 1.007825032230 Gh(C) 4.818591071570 4.970241514558 -0.963408791710 12.000000000000 Gh(H) 7.367543727508 3.437472842269 1.461836000990 1.007825032230 Gh(H) 3.059365604932 -6.160395277075 -0.604465660983 1.007825032230 Nuclear repulsion = 295.228847447567546 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661794 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.014300484959 0.005664942404 -0.006857044443 2 -0.011913306811 0.003931116995 0.007395979045 3 0.026685516681 -0.006522993119 -0.011381093863 4 -0.005952605748 -0.000365722924 0.002608467324 5 -0.020731386087 0.004261317870 0.007974644646 6 0.001312685448 -0.001832719905 -0.000946990474 7 0.008126949533 -0.003372129560 -0.006787806233 8 -0.010669593987 0.001790548423 0.009777604474 9 -0.006318435823 -0.005999249018 0.000784563586 10 -0.000585364386 -0.001671142971 -0.000949722771 11 0.005682770167 -0.000265310762 -0.003038439251 12 0.000030036698 0.002671194180 0.001545724257 13 -0.000177184265 0.000814779846 -0.000246368152 14 -0.001186240472 0.001024311544 0.000537861768 15 0.000290083199 -0.000113680567 0.000084486320 16 0.000038216980 -0.000031712057 0.000006307483 17 0.000249844068 0.000050428807 -0.000129508248 18 0.000038235897 0.000021031370 -0.000003551217 19 0.000240706932 -0.000139237499 -0.000223390641 20 0.000009526842 0.000001079087 -0.000010146490 21 0.000009324012 -0.000001166896 0.000015183725 22 -0.000000864626 -0.000002541618 0.000000523982 23 0.000017631860 -0.000011286410 0.000003829853 24 0.000067311338 -0.000025951280 -0.000037436604 25 0.000000195857 0.000000568327 -0.000000440174 26 0.000164542849 0.000121272211 -0.000056121086 27 0.000015921511 0.000029313156 0.000023130639 28 0.000178346829 -0.000043066463 -0.000060134819 29 -0.000003346535 0.000004515659 0.000004970711 30 0.000053323150 0.000004605319 -0.000029622161 31 0.000000800137 -0.000000649845 -0.000000437713 32 0.000005237938 -0.000004124791 -0.000002619755 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:51:39 2023 Module time: user time = 74.19 seconds = 1.24 minutes system time = 1.58 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 12089.22 seconds = 201.49 minutes system time = 258.17 seconds = 4.30 minutes total time = 1205 seconds = 20.08 minutes Psi4 stopped on: Monday, 04 September 2023 02:51PM Psi4 wall time for execution: 0:00:23.69 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.519893968359804, 0.8289501038819013, 0.7523286548328796, -6.929325232974009, 0.9427325542999856, 1.6456539576534883, -7.633978530566185, -3.2908301222184946, 0.20848961586526762, -8.722812162026889, -1.0955352689565607, 1.357421472940414, -5.288668649589903, -3.3852625011443735, -0.6371356491981732, -7.54040311187511, 2.5429028627932877, 2.7814192589125795, -1.340966539204216, 2.704453030031807, -0.13908139443673062, -2.5898099939814774, 2.538051217922927, 1.3551096472458501, -3.656997885921397, -1.2607940622698912, -0.7079142598976984, -3.2656918590278874, 4.273081295810609, 1.8245623991810147, -1.8071686585524016, -1.7035269124820542, -0.3284817198284384, -4.461816582212231, -5.129328189706329, -1.339710731841233, -10.286590304983076, -0.5119786984379883, 0.37679997501571755, -8.872453047027934, -4.938942287144109, 0.1482782848646478, 2.021650623570403, -2.3471301727265637, -1.4457259332330292, 3.534270215775621, -4.203855201879746, -0.19793541601393444, 1.3263640628891118, 1.4159148066021052, -4.409473931461691, 3.0701699821223167, 4.3831736527272955, -2.6915407441768067, 3.059701039911238, 0.1419562179670485, -1.2236500480737142, 2.451711030090287, 5.73727636619202, -4.104561103227519, 5.27828233558824, -3.599091332760753, 1.5275752525473099, 6.295338078262257, -5.049799146332741, 2.563171051129606, 5.778037437422459, -1.063809079759271, 2.256680901073048, 4.80293855660408, 0.7442423513932357, 0.5309374627644248, 7.664647544186479, -0.7834713574533398, 2.574961944105601, 1.7305624283543695, 2.0372936327243503, -2.63335464352941, 5.4879755724725, 3.2971139079404432, 1.03007953810592, 1.7952647136579079, -2.8079290982816802, -3.3125852960163935, 5.705980629199165, 6.816710408939743, -0.9324054196927055, 4.8185910715704985, 4.970241514557558, -0.9634087917100792, 7.367543727508231, 3.4374728422690803, 1.4618360009896654, 3.0593656049323945, -6.160395277074909, -0.6044656609834771], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:51:39 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.519893968360 0.828950103882 0.752328654833 12.000000000000 Gh(C) -6.929325232974 0.942732554300 1.645653957653 12.000000000000 Gh(C) -7.633978530566 -3.290830122218 0.208489615865 12.000000000000 Gh(N) -8.722812162027 -1.095535268957 1.357421472940 14.003074004430 Gh(C) -5.288668649590 -3.385262501144 -0.637135649198 12.000000000000 Gh(H) -7.540403111875 2.542902862793 2.781419258913 1.007825032230 Gh(H) -1.340966539204 2.704453030032 -0.139081394437 1.007825032230 Gh(N) -2.589809993981 2.538051217923 1.355109647246 14.003074004430 Gh(N) -3.656997885921 -1.260794062270 -0.707914259898 14.003074004430 Gh(H) -3.265691859028 4.273081295811 1.824562399181 1.007825032230 Gh(H) -1.807168658552 -1.703526912482 -0.328481719828 1.007825032230 Gh(H) -4.461816582212 -5.129328189706 -1.339710731841 1.007825032230 Gh(H) -10.286590304983 -0.511978698438 0.376799975016 1.007825032230 Gh(H) -8.872453047028 -4.938942287144 0.148278284865 1.007825032230 N 2.021650623570 -2.347130172727 -1.445725933233 14.003074004430 C 3.534270215776 -4.203855201880 -0.197935416014 12.000000000000 H 1.326364062889 1.415914806602 -4.409473931462 1.007825032230 C 3.070169982122 4.383173652727 -2.691540744177 12.000000000000 C 3.059701039911 0.141956217967 -1.223650048074 12.000000000000 H 2.451711030090 5.737276366192 -4.104561103228 1.007825032230 C 5.278282335588 -3.599091332761 1.527575252547 12.000000000000 H 6.295338078262 -5.049799146333 2.563171051130 1.007825032230 N 5.778037437422 -1.063809079759 2.256680901073 14.003074004430 C 4.802938556604 0.744242351393 0.530937462764 12.000000000000 H 7.664647544186 -0.783471357453 2.574961944106 1.007825032230 N 1.730562428354 2.037293632724 -2.633354643529 14.003074004430 N 5.487975572473 3.297113907940 1.030079538106 14.003074004430 H 1.795264713658 -2.807929098282 -3.312585296016 1.007825032230 H 5.705980629199 6.816710408940 -0.932405419693 1.007825032230 C 4.818591071570 4.970241514558 -0.963408791710 12.000000000000 H 7.367543727508 3.437472842269 1.461836000990 1.007825032230 H 3.059365604932 -6.160395277075 -0.604465660983 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02678 B = 0.00910 C = 0.00767 [cm^-1] Rotational constants: A = 802.83077 B = 272.68853 C = 229.94069 [MHz] Nuclear repulsion = 520.159719170436233 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661794 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.474 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2533 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7307 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.114 [GiB]. Minimum eigenvalue in the overlap matrix is 9.6355997539E-04. Reciprocal condition number of the overlap matrix is 1.6879524475E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.24302577032563 -4.52243e+02 0.00000e+00 @DF-RKS iter 1: -451.88299220681046 3.60034e-01 3.17516e-03 DIIS/ADIIS @DF-RKS iter 2: -451.67311832607095 2.09874e-01 3.88282e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40482039340509 -7.31702e-01 3.79914e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40996668447804 -5.14629e-03 1.83337e-04 DIIS/ADIIS @DF-RKS iter 5: -452.41142331529210 -1.45663e-03 5.66989e-05 DIIS @DF-RKS iter 6: -452.41149636857591 -7.30533e-05 4.05191e-05 DIIS @DF-RKS iter 7: -452.41158363655074 -8.72680e-05 3.66238e-06 DIIS @DF-RKS iter 8: -452.41158413632195 -4.99771e-07 1.88579e-06 DIIS @DF-RKS iter 9: -452.41158429969687 -1.63375e-07 4.16618e-07 DIIS @DF-RKS iter 10: -452.41158430631089 -6.61402e-09 2.13988e-07 DIIS @DF-RKS iter 11: -452.41158430856024 -2.24935e-09 5.24104e-08 DIIS @DF-RKS iter 12: -452.41158430871440 -1.54159e-10 1.12515e-08 DIIS @DF-RKS iter 13: -452.41158430872105 -6.65068e-12 3.47134e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000110845 ; deviation = 1.108e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.342739 2A -14.342533 3A -14.341974 4A -14.341011 5A -10.228925 6A -10.225635 7A -10.207237 8A -10.205749 9A -10.205587 10A -10.204807 11A -0.980686 12A -0.927500 13A -0.923543 14A -0.874239 15A -0.761029 16A -0.708171 17A -0.691885 18A -0.636367 19A -0.559870 20A -0.551740 21A -0.526355 22A -0.512007 23A -0.480490 24A -0.476955 25A -0.451133 26A -0.441276 27A -0.423405 28A -0.410233 29A -0.363461 30A -0.363096 31A -0.353807 32A -0.343290 33A -0.291940 34A -0.262593 35A -0.182080 36A -0.133982 Virtual: 37A 0.006673 38A 0.036750 39A 0.047569 40A 0.055563 41A 0.061562 42A 0.081242 43A 0.094467 44A 0.102164 45A 0.114908 46A 0.120273 47A 0.124009 48A 0.128528 49A 0.141218 50A 0.160481 51A 0.177988 52A 0.186817 53A 0.202937 54A 0.220287 55A 0.228363 56A 0.233198 57A 0.240746 58A 0.267838 59A 0.285914 60A 0.294127 61A 0.302896 62A 0.306400 63A 0.333427 64A 0.341349 65A 0.374820 66A 0.384153 67A 0.398378 68A 0.403697 69A 0.409217 70A 0.420033 71A 0.435537 72A 0.439115 73A 0.459074 74A 0.461656 75A 0.473272 76A 0.476928 77A 0.490604 78A 0.495475 79A 0.507586 80A 0.512438 81A 0.520919 82A 0.534753 83A 0.538843 84A 0.553924 85A 0.555311 86A 0.560231 87A 0.576076 88A 0.579806 89A 0.589218 90A 0.590283 91A 0.614621 92A 0.623593 93A 0.628154 94A 0.635344 95A 0.648111 96A 0.653460 97A 0.665863 98A 0.671004 99A 0.679754 100A 0.687015 101A 0.697297 102A 0.714845 103A 0.722323 104A 0.728437 105A 0.751644 106A 0.755148 107A 0.761369 108A 0.765126 109A 0.771128 110A 0.796551 111A 0.802674 112A 0.814719 113A 0.836429 114A 0.847472 115A 0.859129 116A 0.866711 117A 0.889857 118A 0.898731 119A 0.919745 120A 0.931213 121A 0.943369 122A 0.964362 123A 0.967925 124A 0.985804 125A 0.996221 126A 1.004244 127A 1.011326 128A 1.016669 129A 1.032585 130A 1.037746 131A 1.048723 132A 1.053017 133A 1.062319 134A 1.073352 135A 1.084719 136A 1.089199 137A 1.135726 138A 1.144407 139A 1.149876 140A 1.173154 141A 1.267275 142A 1.275009 143A 1.316344 144A 1.328356 145A 1.328605 146A 1.397418 147A 1.409544 148A 1.414315 149A 1.422855 150A 1.426890 151A 1.438564 152A 1.449146 153A 1.494543 154A 1.499083 155A 1.540388 156A 1.560951 157A 1.567847 158A 1.575802 159A 1.584876 160A 1.596518 161A 1.615873 162A 1.617395 163A 1.628341 164A 1.631329 165A 1.637834 166A 1.649368 167A 1.662966 168A 1.674373 169A 1.679076 170A 1.697923 171A 1.707825 172A 1.713387 173A 1.730337 174A 1.735826 175A 1.743752 176A 1.755987 177A 1.765793 178A 1.774276 179A 1.779034 180A 1.792323 181A 1.808265 182A 1.826951 183A 1.836020 184A 1.842598 185A 1.854781 186A 1.864635 187A 1.891769 188A 1.918289 189A 1.933939 190A 1.943751 191A 1.947059 192A 1.952816 193A 1.960316 194A 1.965667 195A 1.973156 196A 1.982411 197A 1.995408 198A 2.001880 199A 2.012675 200A 2.038916 201A 2.043146 202A 2.056706 203A 2.066683 204A 2.081116 205A 2.096613 206A 2.099150 207A 2.112121 208A 2.114188 209A 2.131824 210A 2.139450 211A 2.151276 212A 2.167353 213A 2.175148 214A 2.196365 215A 2.209787 216A 2.223886 217A 2.232295 218A 2.245584 219A 2.259920 220A 2.272095 221A 2.294304 222A 2.305823 223A 2.323541 224A 2.350519 225A 2.361218 226A 2.363786 227A 2.374872 228A 2.390231 229A 2.396193 230A 2.402677 231A 2.412459 232A 2.424577 233A 2.438554 234A 2.450984 235A 2.454121 236A 2.465558 237A 2.497529 238A 2.508236 239A 2.531329 240A 2.540625 241A 2.544720 242A 2.567859 243A 2.579451 244A 2.600594 245A 2.606251 246A 2.623161 247A 2.632920 248A 2.638079 249A 2.673025 250A 2.677080 251A 2.699033 252A 2.724339 253A 2.731460 254A 2.750488 255A 2.761056 256A 2.787899 257A 2.793724 258A 2.857103 259A 2.877760 260A 2.884702 261A 2.901848 262A 2.907754 263A 2.930969 264A 2.945639 265A 2.957285 266A 2.969129 267A 3.000594 268A 3.015983 269A 3.084081 270A 3.095879 271A 3.187636 272A 3.235316 273A 3.243155 274A 3.320202 275A 3.360473 276A 3.381825 277A 3.390661 278A 3.606693 279A 3.618304 280A 3.640266 281A 3.661154 282A 3.686785 283A 3.723748 284A 3.736803 285A 3.812706 286A 3.876210 287A 3.905190 288A 4.048084 289A 4.090865 290A 4.166645 291A 4.298706 292A 4.340723 293A 4.425012 294A 4.472513 295A 4.640332 296A 4.752493 297A 4.795728 298A 4.835350 299A 5.143866 300A 5.440965 301A 5.599936 302A 5.690209 303A 5.765728 304A 5.858685 305A 5.910064 306A 5.997947 307A 18.104542 308A 18.146002 309A 18.599516 310A 18.704127 311A 25.239362 312A 25.313237 313A 25.353924 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41158430872105 => Energetics <= Nuclear Repulsion Energy = 520.1597191704362331 One-Electron Energy = -1643.7692491165369120 Two-Electron Energy = 722.4105921685029443 DFT Exchange-Correlation Energy = -51.2007539611231550 Empirical Dispersion Energy = -0.0118925700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4115843087209896 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.0285445 288.1775170 1.1489726 Dipole Y : -30.8766395 30.6900608 -0.1865787 Dipole Z : 29.5686910 -30.4178971 -0.8492061 Magnitude : 1.4408680 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:51:54 2023 Module time: user time = 156.46 seconds = 2.61 minutes system time = 3.31 seconds = 0.06 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 12246.86 seconds = 204.11 minutes system time = 261.52 seconds = 4.36 minutes total time = 1220 seconds = 20.33 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:51:54 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.519893968360 0.828950103882 0.752328654833 12.000000000000 Gh(C) -6.929325232974 0.942732554300 1.645653957653 12.000000000000 Gh(C) -7.633978530566 -3.290830122218 0.208489615865 12.000000000000 Gh(N) -8.722812162027 -1.095535268957 1.357421472940 14.003074004430 Gh(C) -5.288668649590 -3.385262501144 -0.637135649198 12.000000000000 Gh(H) -7.540403111875 2.542902862793 2.781419258913 1.007825032230 Gh(H) -1.340966539204 2.704453030032 -0.139081394437 1.007825032230 Gh(N) -2.589809993981 2.538051217923 1.355109647246 14.003074004430 Gh(N) -3.656997885921 -1.260794062270 -0.707914259898 14.003074004430 Gh(H) -3.265691859028 4.273081295811 1.824562399181 1.007825032230 Gh(H) -1.807168658552 -1.703526912482 -0.328481719828 1.007825032230 Gh(H) -4.461816582212 -5.129328189706 -1.339710731841 1.007825032230 Gh(H) -10.286590304983 -0.511978698438 0.376799975016 1.007825032230 Gh(H) -8.872453047028 -4.938942287144 0.148278284865 1.007825032230 N 2.021650623570 -2.347130172727 -1.445725933233 14.003074004430 C 3.534270215776 -4.203855201880 -0.197935416014 12.000000000000 H 1.326364062889 1.415914806602 -4.409473931462 1.007825032230 C 3.070169982122 4.383173652727 -2.691540744177 12.000000000000 C 3.059701039911 0.141956217967 -1.223650048074 12.000000000000 H 2.451711030090 5.737276366192 -4.104561103228 1.007825032230 C 5.278282335588 -3.599091332761 1.527575252547 12.000000000000 H 6.295338078262 -5.049799146333 2.563171051130 1.007825032230 N 5.778037437422 -1.063809079759 2.256680901073 14.003074004430 C 4.802938556604 0.744242351393 0.530937462764 12.000000000000 H 7.664647544186 -0.783471357453 2.574961944106 1.007825032230 N 1.730562428354 2.037293632724 -2.633354643529 14.003074004430 N 5.487975572473 3.297113907940 1.030079538106 14.003074004430 H 1.795264713658 -2.807929098282 -3.312585296016 1.007825032230 H 5.705980629199 6.816710408940 -0.932405419693 1.007825032230 C 4.818591071570 4.970241514558 -0.963408791710 12.000000000000 H 7.367543727508 3.437472842269 1.461836000990 1.007825032230 H 3.059365604932 -6.160395277075 -0.604465660983 1.007825032230 Nuclear repulsion = 520.159719170436233 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661794 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000089729427 0.000031975243 -0.000069576197 2 -0.000020013718 0.000000181035 0.000026362463 3 -0.000017930126 -0.000004132741 0.000008911170 4 0.000004152716 -0.000000587482 -0.000001639964 5 -0.000040956072 0.000010635488 -0.000009188172 6 0.000001682560 0.000001356493 -0.000000633445 7 -0.000216604660 0.000272304561 0.000484724529 8 -0.000114472874 -0.000096143874 0.000182471018 9 -0.000199834262 0.000023267335 -0.000095428567 10 -0.000044931254 0.000004621361 0.000024634764 11 -0.000361392996 0.000057474690 0.000886977064 12 -0.000073077386 -0.000033066620 0.000014097991 13 -0.000000295732 -0.000000197191 0.000000067748 14 -0.000000098383 0.000000082699 -0.000000017576 15 -0.002350994031 -0.000182550461 0.001572777910 16 0.002623088672 -0.002521429315 0.000668790868 17 0.000448775011 0.000735916639 0.003234646822 18 0.003083308046 0.003861474396 -0.001066213250 19 0.000742345264 -0.002219364046 -0.004403628413 20 0.000544763660 -0.001702704619 0.001581588968 21 0.000700295679 -0.000782739466 0.000123109922 22 -0.001298809027 0.001689701478 -0.001889652899 23 -0.004244954871 0.000456524064 -0.002629954122 24 0.008488534494 0.001193889456 0.007170703161 25 -0.000643010828 0.000361686662 0.000008962784 26 -0.003873464136 -0.000841822410 -0.003881406066 27 -0.003735657775 -0.001082915640 -0.002180120342 28 0.000837621930 0.000679136654 0.000005541393 29 -0.001640021333 -0.003389090156 -0.000601526496 30 0.001116729390 0.001866969264 0.000438773658 31 -0.000035784428 -0.000388828212 0.000107779749 32 0.000408501620 0.001951549397 0.000314238454 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:52:03 2023 Module time: user time = 75.18 seconds = 1.25 minutes system time = 1.71 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 12322.36 seconds = 205.37 minutes system time = 263.25 seconds = 4.39 minutes total time = 1229 seconds = 20.48 minutes Psi4 stopped on: Monday, 04 September 2023 02:52PM Psi4 wall time for execution: 0:00:23.58 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.268139477029 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.282211586270 -0.014072109241 -8.830381864510 -0.014072109241 -8.830381864510 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.51989397 0.82895010 0.75232865 6.000000 12.000000 -6.92932523 0.94273255 1.64565396 6.000000 12.000000 -7.63397853 -3.29083012 0.20848962 7.000000 14.003074 -8.72281216 -1.09553527 1.35742147 6.000000 12.000000 -5.28866865 -3.38526250 -0.63713565 1.000000 1.007825 -7.54040311 2.54290286 2.78141926 1.000000 1.007825 -1.34096654 2.70445303 -0.13908139 7.000000 14.003074 -2.58980999 2.53805122 1.35510965 7.000000 14.003074 -3.65699789 -1.26079406 -0.70791426 1.000000 1.007825 -3.26569186 4.27308130 1.82456240 1.000000 1.007825 -1.80716866 -1.70352691 -0.32848172 1.000000 1.007825 -4.46181658 -5.12932819 -1.33971073 1.000000 1.007825 -10.28659030 -0.51197870 0.37679998 1.000000 1.007825 -8.87245305 -4.93894229 0.14827828 7.000000 14.003074 2.02165062 -2.34713017 -1.44572593 6.000000 12.000000 3.53427022 -4.20385520 -0.19793542 1.000000 1.007825 1.32636406 1.41591481 -4.40947393 6.000000 12.000000 3.07016998 4.38317365 -2.69154074 6.000000 12.000000 3.05970104 0.14195622 -1.22365005 1.000000 1.007825 2.45171103 5.73727637 -4.10456110 6.000000 12.000000 5.27828234 -3.59909133 1.52757525 1.000000 1.007825 6.29533808 -5.04979915 2.56317105 7.000000 14.003074 5.77803744 -1.06380908 2.25668090 6.000000 12.000000 4.80293856 0.74424235 0.53093746 1.000000 1.007825 7.66464754 -0.78347136 2.57496194 7.000000 14.003074 1.73056243 2.03729363 -2.63335464 7.000000 14.003074 5.48797557 3.29711391 1.03007954 1.000000 1.007825 1.79526471 -2.80792910 -3.31258530 1.000000 1.007825 5.70598063 6.81671041 -0.93240542 6.000000 12.000000 4.81859107 4.97024151 -0.96340879 1.000000 1.007825 7.36754373 3.43747284 1.46183600 1.000000 1.007825 3.05936560 -6.16039528 -0.60446566 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.519894 -2.391825 Y(1) = 0.828950 0.438662 Z(1) = 0.752329 0.398115 X(2) = -6.929325 -3.666841 Y(2) = 0.942733 0.498873 Z(2) = 1.645654 0.870843 X(3) = -7.633979 -4.039727 Y(3) = -3.290830 -1.741432 Z(3) = 0.208490 0.110328 X(4) = -8.722812 -4.615913 Y(4) = -1.095535 -0.579732 Z(4) = 1.357421 0.718317 X(5) = -5.288669 -2.798643 Y(5) = -3.385263 -1.791404 Z(5) = -0.637136 -0.337158 X(6) = -7.540403 -3.990209 Y(6) = 2.542903 1.345646 Z(6) = 2.781419 1.471864 X(7) = -1.340967 -0.709609 Y(7) = 2.704453 1.431135 Z(7) = -0.139081 -0.073599 X(8) = -2.589810 -1.370468 Y(8) = 2.538051 1.343079 Z(8) = 1.355110 0.717093 X(9) = -3.656998 -1.935200 Y(9) = -1.260794 -0.667183 Z(9) = -0.707914 -0.374612 X(10) = -3.265692 -1.728130 Y(10) = 4.273081 2.261217 Z(10) = 1.824562 0.965517 X(11) = -1.807169 -0.956312 Y(11) = -1.703527 -0.901468 Z(11) = -0.328482 -0.173825 X(12) = -4.461817 -2.361092 Y(12) = -5.129328 -2.714324 Z(12) = -1.339711 -0.708944 X(13) = -10.286590 -5.443429 Y(13) = -0.511979 -0.270927 Z(13) = 0.376800 0.199394 X(14) = -8.872453 -4.695100 Y(14) = -4.938942 -2.613576 Z(14) = 0.148278 0.078465 X(15) = 2.021651 1.069811 Y(15) = -2.347130 -1.242048 Z(15) = -1.445726 -0.765045 X(16) = 3.534270 1.870255 Y(16) = -4.203855 -2.224584 Z(16) = -0.197935 -0.104743 X(17) = 1.326364 0.701882 Y(17) = 1.415915 0.749270 Z(17) = -4.409474 -2.333393 X(18) = 3.070170 1.624664 Y(18) = 4.383174 2.319476 Z(18) = -2.691541 -1.424302 X(19) = 3.059701 1.619124 Y(19) = 0.141956 0.075120 Z(19) = -1.223650 -0.647528 X(20) = 2.451711 1.297390 Y(20) = 5.737276 3.036036 Z(20) = -4.104561 -2.172040 X(21) = 5.278282 2.793147 Y(21) = -3.599091 -1.904557 Z(21) = 1.527575 0.808358 X(22) = 6.295338 3.331349 Y(22) = -5.049799 -2.672239 Z(22) = 2.563171 1.356372 X(23) = 5.778037 3.057606 Y(23) = -1.063809 -0.562944 Z(23) = 2.256681 1.194184 X(24) = 4.802939 2.541606 Y(24) = 0.744242 0.393836 Z(24) = 0.530937 0.280960 X(25) = 7.664648 4.055957 Y(25) = -0.783471 -0.414595 Z(25) = 2.574962 1.362611 X(26) = 1.730562 0.915774 Y(26) = 2.037294 1.078089 Z(26) = -2.633355 -1.393511 X(27) = 5.487976 2.904112 Y(27) = 3.297114 1.744758 Z(27) = 1.030080 0.545095 X(28) = 1.795265 0.950013 Y(28) = -2.807929 -1.485892 Z(28) = -3.312585 -1.752945 X(29) = 5.705981 3.019475 Y(29) = 6.816710 3.607248 Z(29) = -0.932405 -0.493408 X(30) = 4.818591 2.549889 Y(30) = 4.970242 2.630139 Z(30) = -0.963409 -0.509814 X(31) = 7.367544 3.898736 Y(31) = 3.437473 1.819032 Z(31) = 1.461836 0.773570 X(32) = 3.059366 1.618947 Y(32) = -6.160395 -3.259941 Z(32) = -0.604466 -0.319869 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.39182 -0.09062 0.00171 -2.39012 Y(1) 0.43866 -0.02993 -0.00522 0.43344 Z(1) 0.39812 0.05961 0.02055 0.41867 X(2) -3.66684 0.09399 0.00835 -3.65849 Y(2) 0.49887 -0.01717 0.00471 0.50359 Z(2) 0.87084 -0.05691 -0.00765 0.86320 X(3) -4.03973 -0.22989 -0.01049 -4.05022 Y(3) -1.74143 0.04344 0.00551 -1.73592 Z(3) 0.11033 0.09180 0.00502 0.11534 X(4) -4.61591 0.03078 0.00258 -4.61333 Y(4) -0.57973 -0.00945 0.01133 -0.56840 Z(4) 0.71832 -0.01532 -0.00026 0.71806 X(5) -2.79864 0.18560 0.00061 -2.79804 Y(5) -1.79140 0.00664 -0.00168 -1.79308 Z(5) -0.33716 -0.06120 -0.00166 -0.33882 X(6) -3.99021 -0.01049 -0.00100 -3.99120 Y(6) 1.34565 0.01304 -0.00169 1.34396 Z(6) 1.47186 0.01361 0.00154 1.47340 X(7) -0.70961 -0.03496 -0.00179 -0.71140 Y(7) 1.43113 0.00589 0.00111 1.43224 Z(7) -0.07360 0.04492 0.00712 -0.06647 X(8) -1.37047 0.04079 -0.00640 -1.37686 Y(8) 1.34308 -0.01102 -0.00277 1.34031 Z(8) 0.71709 -0.07759 -0.01942 0.69767 X(9) -1.93520 0.00006 0.00407 -1.93113 Y(9) -0.66718 0.03674 0.00642 -0.66076 Z(9) -0.37461 0.01543 -0.00067 -0.37529 X(10) -1.72813 -0.00545 0.00050 -1.72763 Y(10) 2.26122 0.00664 0.00171 2.26293 Z(10) 0.96552 0.01391 0.00443 0.96994 X(11) -0.95631 -0.01502 0.00102 -0.95529 Y(11) -0.90147 -0.00048 0.00543 -0.89604 Z(11) -0.17383 -0.00378 -0.00052 -0.17435 X(12) -2.36109 0.00324 0.00557 -2.35552 Y(12) -2.71432 -0.02728 -0.01242 -2.72674 Z(12) -0.70894 -0.01094 -0.00651 -0.71545 X(13) -5.44343 0.00105 -0.00372 -5.44715 Y(13) -0.27093 -0.00819 -0.00158 -0.27251 Z(13) 0.19939 -0.00627 -0.00060 0.19880 X(14) -4.69510 0.00619 -0.00561 -4.70071 Y(14) -2.61358 -0.01121 -0.01149 -2.62507 Z(14) 0.07847 -0.00303 -0.00025 0.07821 X(15) 1.06981 0.01318 0.00208 1.07189 Y(15) -1.24205 -0.00303 -0.00158 -1.24362 Z(15) -0.76505 -0.01553 -0.01049 -0.77554 X(16) 1.87026 -0.00828 -0.00117 1.86909 Y(16) -2.22458 0.00593 -0.00369 -2.22827 Z(16) -0.10474 0.00584 0.00528 -0.09946 X(17) 0.70188 -0.00677 -0.00300 0.69889 Y(17) 0.74927 -0.00784 -0.00241 0.74686 Z(17) -2.33339 -0.03187 -0.00771 -2.34110 X(18) 1.62466 -0.01241 -0.00187 1.62279 Y(18) 2.31948 -0.01075 0.00452 2.32400 Z(18) -1.42430 0.00506 0.00259 -1.42172 X(19) 1.61912 0.02247 -0.00688 1.61225 Y(19) 0.07512 0.01884 0.00364 0.07876 Z(19) -0.64753 0.04706 0.00919 -0.63834 X(20) 1.29739 -0.00382 -0.00173 1.29566 Y(20) 3.03604 0.01245 0.00352 3.03956 Z(20) -2.17204 -0.01380 -0.00519 -2.17723 X(21) 2.79315 -0.01057 -0.00258 2.79057 Y(21) -1.90456 0.01106 -0.00359 -1.90814 Z(21) 0.80836 -0.00178 0.00053 0.80888 X(22) 3.33135 0.01009 0.00386 3.33521 Y(22) -2.67224 -0.01337 -0.00425 -2.67649 Z(22) 1.35637 0.01476 0.00482 1.36119 X(23) 3.05761 0.03620 0.01030 3.06791 Y(23) -0.56294 -0.00209 0.00009 -0.56286 Z(23) 1.19418 0.00737 0.00104 1.19523 X(24) 2.54161 -0.06997 -0.01338 2.52822 Y(24) 0.39384 -0.00920 0.00029 0.39412 Z(24) 0.28096 -0.04545 0.00078 0.28174 X(25) 4.05596 0.00250 0.00582 4.06178 Y(25) -0.41460 -0.00248 0.00081 -0.41379 Z(25) 1.36261 0.00331 0.00388 1.36649 X(26) 0.91577 0.02305 0.00233 0.91810 Y(26) 1.07809 0.00801 -0.00183 1.07626 Z(26) -1.39351 0.01578 -0.00437 -1.39788 X(27) 2.90411 0.03659 0.00986 2.91397 Y(27) 1.74476 0.00628 0.00137 1.74613 Z(27) 0.54509 0.00401 0.00055 0.54565 X(28) 0.95001 -0.00255 -0.00323 0.94678 Y(28) -1.48589 -0.00633 -0.00205 -1.48794 Z(28) -1.75294 -0.00872 -0.00372 -1.75667 X(29) 3.01947 0.01360 0.00464 3.02412 Y(29) 3.60725 0.02745 0.00786 3.61511 Z(29) -0.49341 0.00418 0.00145 -0.49196 X(30) 2.54989 -0.01302 -0.00379 2.54610 Y(30) 2.63014 -0.02180 0.00129 2.63143 Z(30) -0.50981 0.00658 -0.00154 -0.51136 X(31) 3.89874 -0.00224 0.00481 3.90354 Y(31) 1.81903 0.00442 0.00201 1.82104 Z(31) 0.77357 0.00179 0.00361 0.77718 X(32) 1.61895 -0.00344 -0.00152 1.61742 Y(32) -3.25994 -0.01507 -0.00537 -3.26531 Z(32) -0.31987 -0.00283 -0.00179 -0.32166 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 14 -773.28221159 -1.50e-03 2.79e-02 4.98e-03 o 3.88e-02 1.08e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3901186307 0.4334437119 0.4186693910 C -3.6584889209 0.5035859673 0.8631974856 C -4.0502177159 -1.7359212311 0.1153434363 N -4.6133303725 -0.5684035008 0.7180612617 C -2.7980350320 -1.7930825243 -0.3388214427 H -3.9912049915 1.3439555880 1.4734001390 H -0.7113977269 1.4322428804 -0.0664742801 N -1.3768639124 1.3403130946 0.6976748097 N -1.9311267717 -0.6607608814 -0.3752861083 H -1.7276277046 2.2629266548 0.9699419569 H -0.9552876659 -0.8960412914 -0.1743459677 H -2.3555228384 -2.7267444415 -0.7154512332 H -5.4471522989 -0.2725097897 0.1987978819 H -4.7007137911 -2.6250656771 0.0782128808 N 1.0718874767 -1.2436240674 -0.7755385332 C 1.8690859089 -2.2282698272 -0.0994634286 H 0.6988866277 0.7468626862 -2.3411017328 C 1.6227893370 2.3239980106 -1.4217161871 C 1.6122474304 0.0787559574 -0.6383363326 H 1.2956643534 3.0395589136 -2.1772337717 C 2.7905693632 -1.9081435305 0.8088839869 H 3.3352094827 -2.6764855185 1.3611868552 N 3.0679088852 -0.5628567833 1.1952282070 C 2.5282221478 0.3941211469 0.2817369948 H 4.0617813425 -0.4137872557 1.3664869475 N 0.9180997419 1.0762636002 -1.3978773952 N 2.9139711951 1.7461264507 0.5456481100 H 0.9467838887 -1.4879427451 -1.7566657804 H 3.0241156674 3.6151093235 -0.4919560043 C 2.5460975474 2.6314294812 -0.5113580808 H 3.9035439807 1.8210377077 0.7771779404 H 1.6174247880 -3.2653087137 -0.3216619045 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.390118630674 0.433443711858 0.418669390987 C -3.658488920884 0.503585967311 0.863197485554 C -4.050217715937 -1.735921231087 0.115343436326 N -4.613330372496 -0.568403500791 0.718061261673 C -2.798035032026 -1.793082524303 -0.338821442745 H -3.991204991543 1.343955587952 1.473400139030 H -0.711397726919 1.432242880414 -0.066474280109 N -1.376863912437 1.340313094566 0.697674809670 N -1.931126771737 -0.660760881354 -0.375286108287 H -1.727627704599 2.262926654817 0.969941956912 H -0.955287665936 -0.896041291416 -0.174345967711 H -2.355522838396 -2.726744441497 -0.715451233151 H -5.447152298902 -0.272509789651 0.198797881932 H -4.700713791085 -2.625065677105 0.078212880776 N 1.071887476654 -1.243624067432 -0.775538533167 C 1.869085908901 -2.228269827222 -0.099463428566 H 0.698886627739 0.746862686187 -2.341101732781 C 1.622789337020 2.323998010619 -1.421716187085 C 1.612247430441 0.078755957412 -0.638336332623 H 1.295664353422 3.039558913582 -2.177233771724 C 2.790569363229 -1.908143530476 0.808883986862 H 3.335209482662 -2.676485518541 1.361186855151 N 3.067908885175 -0.562856783331 1.195228207036 C 2.528222147766 0.394121146893 0.281736994801 H 4.061781342481 -0.413787255679 1.366486947450 N 0.918099741937 1.076263600229 -1.397877395194 N 2.913971195109 1.746126450695 0.545648109967 H 0.946783888743 -1.487942745129 -1.756665780378 H 3.024115667434 3.615109323457 -0.491956004339 C 2.546097547419 2.631429481176 -0.511358080806 H 3.903543980724 1.821037707668 0.777177940411 H 1.617424788033 -3.265308713685 -0.321661904545 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.516669619327615, 0.8190899062132799, 0.7911704860768367, -6.913542093491858, 0.9516395588406316, 1.6312068398816602, -7.653802231598839, -3.2804157021215916, 0.21796750502501025, -8.7179309302747, -1.0741269452464965, 1.356939125863234, -5.287519899966554, -3.388434891277652, -0.6402797322198935, -7.5422843445763625, 2.539707986008227, 2.784322735978974, -1.3443468701494963, 2.7065467891185895, -0.12561818379353024, -2.601895706531972, 2.532824671094984, 1.3184143149065246, -3.6493007121231202, -1.2486571001760804, -0.7091879633513362, -3.264743208446214, 4.276311619602719, 1.8329246561536392, -1.8052320596476308, -1.6932726378776304, -0.3294661300516161, -4.451293046828676, -5.152800208544515, -1.3520068867765922, -10.293626008582828, -0.514968868947213, 0.37567355117346074, -8.883061659313546, -4.960655191067596, 0.14780092414880106], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:52:03 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516669619328 0.819089906213 0.791170486077 12.000000000000 C -6.913542093492 0.951639558841 1.631206839882 12.000000000000 C -7.653802231599 -3.280415702122 0.217967505025 12.000000000000 N -8.717930930275 -1.074126945246 1.356939125863 14.003074004430 C -5.287519899967 -3.388434891278 -0.640279732220 12.000000000000 H -7.542284344576 2.539707986008 2.784322735979 1.007825032230 H -1.344346870149 2.706546789119 -0.125618183794 1.007825032230 N -2.601895706532 2.532824671095 1.318414314907 14.003074004430 N -3.649300712123 -1.248657100176 -0.709187963351 14.003074004430 H -3.264743208446 4.276311619603 1.832924656154 1.007825032230 H -1.805232059648 -1.693272637878 -0.329466130052 1.007825032230 H -4.451293046829 -5.152800208545 -1.352006886777 1.007825032230 H -10.293626008583 -0.514968868947 0.375673551173 1.007825032230 H -8.883061659314 -4.960655191068 0.147800924149 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12274 B = 0.01662 C = 0.01474 [cm^-1] Rotational constants: A = 3679.56536 B = 498.23033 C = 442.00000 [MHz] Nuclear repulsion = 295.389834373853489 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295544 Total Blocks = 2207 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4787 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0515 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.913 [GiB]. Minimum eigenvalue in the overlap matrix is 1.3721448523E-03. Reciprocal condition number of the overlap matrix is 2.4563937082E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.50757477465402 -3.20508e+02 0.00000e+00 @DF-RKS iter 1: -320.40548874649306 1.02086e-01 7.05335e-03 DIIS/ADIIS @DF-RKS iter 2: -320.22956992623210 1.75919e-01 8.48561e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85724675456532 -6.27677e-01 7.83268e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85958252859433 -2.33577e-03 5.67052e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86216180082533 -2.57927e-03 1.67287e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86238621527809 -2.24414e-04 6.85974e-05 DIIS @DF-RKS iter 7: -320.86242572191293 -3.95066e-05 4.56526e-06 DIIS @DF-RKS iter 8: -320.86242585472394 -1.32811e-07 2.48453e-06 DIIS @DF-RKS iter 9: -320.86242590394187 -4.92179e-08 6.29277e-07 DIIS @DF-RKS iter 10: -320.86242590689102 -2.94915e-09 1.15431e-07 DIIS @DF-RKS iter 11: -320.86242590697753 -8.65157e-11 6.72283e-08 DIIS @DF-RKS iter 12: -320.86242590701460 -3.70619e-11 1.61564e-08 DIIS @DF-RKS iter 13: -320.86242590701613 -1.53477e-12 7.62268e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000097247 ; deviation = 9.725e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.337408 2A -14.335871 3A -14.321127 4A -10.237021 5A -10.200544 6A -10.195224 7A -10.178236 8A -0.958979 9A -0.900098 10A -0.870600 11A -0.734675 12A -0.682833 13A -0.609428 14A -0.535287 15A -0.515898 16A -0.508800 17A -0.467704 18A -0.449355 19A -0.425024 20A -0.403149 21A -0.382480 22A -0.358744 23A -0.314141 24A -0.282582 25A -0.221204 26A -0.145064 Virtual: 27A 0.028605 28A 0.048995 29A 0.062305 30A 0.086296 31A 0.101855 32A 0.109136 33A 0.113837 34A 0.142501 35A 0.144773 36A 0.206758 37A 0.241489 38A 0.265438 39A 0.323485 40A 0.345160 41A 0.404604 42A 0.425680 43A 0.439722 44A 0.469707 45A 0.483636 46A 0.490585 47A 0.523871 48A 0.532037 49A 0.541560 50A 0.567361 51A 0.586149 52A 0.597666 53A 0.603748 54A 0.616515 55A 0.628540 56A 0.654658 57A 0.669914 58A 0.691596 59A 0.706300 60A 0.757259 61A 0.771863 62A 0.797935 63A 0.825629 64A 0.830121 65A 0.847755 66A 0.880832 67A 0.901694 68A 0.909984 69A 0.954950 70A 0.975040 71A 1.016038 72A 1.026816 73A 1.037540 74A 1.058885 75A 1.073788 76A 1.134095 77A 1.157812 78A 1.234941 79A 1.288202 80A 1.322664 81A 1.356403 82A 1.395882 83A 1.432112 84A 1.452124 85A 1.461514 86A 1.493592 87A 1.532488 88A 1.550383 89A 1.568308 90A 1.582617 91A 1.607037 92A 1.632386 93A 1.655429 94A 1.660638 95A 1.696979 96A 1.730787 97A 1.742923 98A 1.749360 99A 1.793826 100A 1.810405 101A 1.834848 102A 1.871086 103A 1.935698 104A 1.943475 105A 1.969901 106A 1.995809 107A 2.011708 108A 2.036710 109A 2.053056 110A 2.080938 111A 2.087645 112A 2.134416 113A 2.165586 114A 2.229490 115A 2.303300 116A 2.357842 117A 2.394687 118A 2.434935 119A 2.508882 120A 2.520470 121A 2.567744 122A 2.578458 123A 2.608877 124A 2.634259 125A 2.684728 126A 2.703669 127A 2.776374 128A 2.813809 129A 2.844080 130A 2.923411 131A 2.970790 132A 3.163286 133A 3.363985 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86242590701613 => Energetics <= Nuclear Repulsion Energy = 295.3898343738534891 One-Electron Energy = -1019.1197622203615083 Two-Electron Energy = 439.3695433521612017 DFT Exchange-Correlation Energy = -36.4945216526693130 Empirical Dispersion Energy = -0.0075197600000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8624259070160747 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.0562205 -288.5976817 0.4585388 Dipole Y : 31.1612108 -30.7175729 0.4436379 Dipole Z : -29.5074892 29.0971796 -0.4103096 Magnitude : 0.7585687 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:52:07 2023 Module time: user time = 40.67 seconds = 0.68 minutes system time = 0.45 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 12368.07 seconds = 206.13 minutes system time = 263.84 seconds = 4.40 minutes total time = 1233 seconds = 20.55 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:52:07 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516669619328 0.819089906213 0.791170486077 12.000000000000 C -6.913542093492 0.951639558841 1.631206839882 12.000000000000 C -7.653802231599 -3.280415702122 0.217967505025 12.000000000000 N -8.717930930275 -1.074126945246 1.356939125863 14.003074004430 C -5.287519899967 -3.388434891278 -0.640279732220 12.000000000000 H -7.542284344576 2.539707986008 2.784322735979 1.007825032230 H -1.344346870149 2.706546789119 -0.125618183794 1.007825032230 N -2.601895706532 2.532824671095 1.318414314907 14.003074004430 N -3.649300712123 -1.248657100176 -0.709187963351 14.003074004430 H -3.264743208446 4.276311619603 1.832924656154 1.007825032230 H -1.805232059648 -1.693272637878 -0.329466130052 1.007825032230 H -4.451293046829 -5.152800208545 -1.352006886777 1.007825032230 H -10.293626008583 -0.514968868947 0.375673551173 1.007825032230 H -8.883061659314 -4.960655191068 0.147800924149 1.007825032230 Nuclear repulsion = 295.389834373853489 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295544 Total Blocks = 2207 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002982371127 0.009494151519 0.008465076567 2 0.003958140468 0.000821949165 -0.001903256236 3 0.012917135639 0.001032366663 -0.004928530721 4 -0.003016985261 0.004897246004 0.004010320081 5 -0.013350913938 0.006013191142 0.005529711700 6 -0.000324626982 -0.001328339357 0.000599038767 7 0.001758518503 -0.002366633898 0.003407692386 8 -0.005325197287 -0.011513559211 -0.008736206815 9 0.001511531473 -0.000852781427 -0.000459509589 10 -0.003015099740 0.004940999717 0.000786355309 11 0.003628136902 0.000489572086 -0.003162646048 12 0.003792511665 -0.004683656549 -0.001614268506 13 -0.001697842112 -0.000995441944 -0.001445270670 14 -0.003811791327 -0.005937835575 -0.000540495571 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:52:08 2023 Module time: user time = 14.15 seconds = 0.24 minutes system time = 0.31 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 12382.93 seconds = 206.38 minutes system time = 264.17 seconds = 4.40 minutes total time = 1234 seconds = 20.57 minutes Psi4 stopped on: Monday, 04 September 2023 02:52PM Psi4 wall time for execution: 0:00:05.21 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0255737681846426, -2.350108890475068, -1.4655554274256435, 3.5320604727745444, -4.210819707070168, -0.1879586394891031, 1.3207043191708778, 1.4113659302170307, -4.424041106791768, 3.066627406281865, 4.391719756178204, -2.6866542217208504, 3.0467060900064658, 0.1488271902574323, -1.2062808445872717, 2.448450778485306, 5.743933888864618, -4.114375539656017, 5.2734118305956414, -3.6058686806642095, 1.5285692024382502, 6.3026324932606075, -5.057824608796767, 2.572270361808538, 5.79750757084, -1.0636451683517922, 2.258653968720335, 4.777647443593987, 0.7447810278799708, 0.5324057595842184, 7.675654318783433, -0.7819445874387431, 2.5822860846936115, 1.7349570681144217, 2.03384344323209, -2.6416054338841124, 5.506607496229924, 3.299700772231349, 1.0311254887108823, 1.7891622497195365, -2.8118042786551087, -3.3196172188783155, 5.7147503831555415, 6.83156653492333, -0.929662113974311, 4.8114270533214984, 4.9726810378773925, -0.9663267247627603, 7.376629042246921, 3.4412625316240297, 1.4686534581245543, 3.0564898779092737, -6.170539183934834, -0.60785290458398], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:52:08 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.025573768185 -2.350108890475 -1.465555427426 14.003074004430 C 3.532060472775 -4.210819707070 -0.187958639489 12.000000000000 H 1.320704319171 1.411365930217 -4.424041106792 1.007825032230 C 3.066627406282 4.391719756178 -2.686654221721 12.000000000000 C 3.046706090006 0.148827190257 -1.206280844587 12.000000000000 H 2.448450778485 5.743933888865 -4.114375539656 1.007825032230 C 5.273411830596 -3.605868680664 1.528569202438 12.000000000000 H 6.302632493261 -5.057824608797 2.572270361809 1.007825032230 N 5.797507570840 -1.063645168352 2.258653968720 14.003074004430 C 4.777647443594 0.744781027880 0.532405759584 12.000000000000 H 7.675654318783 -0.781944587439 2.582286084694 1.007825032230 N 1.734957068114 2.033843443232 -2.641605433884 14.003074004430 N 5.506607496230 3.299700772231 1.031125488711 14.003074004430 H 1.789162249720 -2.811804278655 -3.319617218878 1.007825032230 H 5.714750383156 6.831566534923 -0.929662113974 1.007825032230 C 4.811427053321 4.972681037877 -0.966326724763 12.000000000000 H 7.376629042247 3.441262531624 1.468653458125 1.007825032230 H 3.056489877909 -6.170539183935 -0.607852904584 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03457 B = 0.02114 C = 0.01530 [cm^-1] Rotational constants: A = 1036.51276 B = 633.81672 C = 458.53351 [MHz] Nuclear repulsion = 519.461344280808703 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375908 Total Blocks = 2762 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.170 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4269 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6420 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.418 [GiB]. Minimum eigenvalue in the overlap matrix is 9.4891726759E-04. Reciprocal condition number of the overlap matrix is 1.6924715947E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.20778099363270 -4.52208e+02 0.00000e+00 @DF-RKS iter 1: -451.88037180845373 3.27409e-01 5.51302e-03 DIIS/ADIIS @DF-RKS iter 2: -451.69854104701392 1.81831e-01 6.60776e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40008501472664 -7.01544e-01 6.21929e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40481316128609 -4.72815e-03 2.87851e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40606321729655 -1.25006e-03 7.22744e-05 DIIS @DF-RKS iter 6: -452.40613515670725 -7.19394e-05 2.12930e-05 DIIS @DF-RKS iter 7: -452.40614069255781 -5.53585e-06 1.07565e-05 DIIS @DF-RKS iter 8: -452.40614256248631 -1.86993e-06 3.55081e-06 DIIS @DF-RKS iter 9: -452.40614276942404 -2.06938e-07 6.46120e-07 DIIS @DF-RKS iter 10: -452.40614277623479 -6.81075e-09 2.21278e-07 DIIS @DF-RKS iter 11: -452.40614277685336 -6.18570e-10 1.48796e-07 DIIS @DF-RKS iter 12: -452.40614277722335 -3.69994e-10 2.81383e-08 DIIS @DF-RKS iter 13: -452.40614277723466 -1.13118e-11 1.41423e-08 DIIS @DF-RKS iter 14: -452.40614277723768 -3.01270e-12 5.01616e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999540688 ; deviation = -4.593e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339358 2A -14.338308 3A -14.337558 4A -14.337265 5A -10.225476 6A -10.224032 7A -10.205583 8A -10.204463 9A -10.204191 10A -10.203514 11A -0.975871 12A -0.922435 13A -0.918376 14A -0.868960 15A -0.758968 16A -0.706651 17A -0.692252 18A -0.631417 19A -0.557169 20A -0.547888 21A -0.522120 22A -0.511237 23A -0.479552 24A -0.474875 25A -0.446519 26A -0.438202 27A -0.418669 28A -0.409126 29A -0.364433 30A -0.357512 31A -0.351072 32A -0.338477 33A -0.287343 34A -0.261835 35A -0.179834 36A -0.131047 Virtual: 37A 0.011204 38A 0.040990 39A 0.051102 40A 0.058630 41A 0.063292 42A 0.095575 43A 0.106478 44A 0.121136 45A 0.123661 46A 0.128531 47A 0.161061 48A 0.177847 49A 0.218292 50A 0.230082 51A 0.235411 52A 0.292258 53A 0.295154 54A 0.336247 55A 0.372348 56A 0.398230 57A 0.419996 58A 0.433976 59A 0.460025 60A 0.462692 61A 0.466377 62A 0.481923 63A 0.488678 64A 0.492435 65A 0.509660 66A 0.543966 67A 0.550653 68A 0.559274 69A 0.564675 70A 0.577402 71A 0.579166 72A 0.584587 73A 0.598729 74A 0.630594 75A 0.640938 76A 0.645570 77A 0.656817 78A 0.671792 79A 0.676546 80A 0.697165 81A 0.739451 82A 0.740956 83A 0.761001 84A 0.767454 85A 0.773318 86A 0.825436 87A 0.838992 88A 0.849161 89A 0.888907 90A 0.891363 91A 0.934457 92A 0.943504 93A 0.976025 94A 0.985722 95A 1.009969 96A 1.013352 97A 1.030183 98A 1.037094 99A 1.042169 100A 1.055007 101A 1.059573 102A 1.078461 103A 1.124594 104A 1.146174 105A 1.171365 106A 1.259811 107A 1.269576 108A 1.324504 109A 1.331317 110A 1.344471 111A 1.403678 112A 1.415290 113A 1.417177 114A 1.425557 115A 1.447971 116A 1.491890 117A 1.504148 118A 1.542318 119A 1.563146 120A 1.569806 121A 1.580697 122A 1.581034 123A 1.617450 124A 1.628123 125A 1.630436 126A 1.632487 127A 1.633257 128A 1.657808 129A 1.682516 130A 1.697419 131A 1.710592 132A 1.734518 133A 1.766877 134A 1.778160 135A 1.822966 136A 1.833029 137A 1.844200 138A 1.847227 139A 1.914124 140A 1.939831 141A 1.946872 142A 1.953344 143A 1.976153 144A 1.979706 145A 1.987300 146A 2.035412 147A 2.060134 148A 2.067092 149A 2.097283 150A 2.119499 151A 2.128822 152A 2.179893 153A 2.206472 154A 2.223312 155A 2.266459 156A 2.351480 157A 2.367100 158A 2.377106 159A 2.409928 160A 2.428270 161A 2.440933 162A 2.456349 163A 2.527350 164A 2.535955 165A 2.554884 166A 2.589007 167A 2.613970 168A 2.620448 169A 2.684086 170A 2.712709 171A 2.719003 172A 2.750196 173A 2.868682 174A 2.898356 175A 2.909677 176A 2.928871 177A 2.941117 178A 2.999005 179A 3.360658 180A 3.385009 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40614277723768 => Energetics <= Nuclear Repulsion Energy = 519.4613442808087029 One-Electron Energy = -1642.5728304625833971 Two-Electron Energy = 721.9183541067502574 DFT Exchange-Correlation Energy = -51.2011216822133619 Empirical Dispersion Energy = -0.0118890200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4061427772376760 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.1977053 288.1842766 0.9865712 Dipole Y : -30.8942673 30.6924711 -0.2017963 Dipole Z : 29.5451943 -30.4114816 -0.8662873 Magnitude : 1.3283442 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:52:14 2023 Module time: user time = 61.73 seconds = 1.03 minutes system time = 0.85 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 12445.70 seconds = 207.43 minutes system time = 265.07 seconds = 4.42 minutes total time = 1240 seconds = 20.67 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:52:14 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.025573768185 -2.350108890475 -1.465555427426 14.003074004430 C 3.532060472775 -4.210819707070 -0.187958639489 12.000000000000 H 1.320704319171 1.411365930217 -4.424041106792 1.007825032230 C 3.066627406282 4.391719756178 -2.686654221721 12.000000000000 C 3.046706090006 0.148827190257 -1.206280844587 12.000000000000 H 2.448450778485 5.743933888865 -4.114375539656 1.007825032230 C 5.273411830596 -3.605868680664 1.528569202438 12.000000000000 H 6.302632493261 -5.057824608797 2.572270361809 1.007825032230 N 5.797507570840 -1.063645168352 2.258653968720 14.003074004430 C 4.777647443594 0.744781027880 0.532405759584 12.000000000000 H 7.675654318783 -0.781944587439 2.582286084694 1.007825032230 N 1.734957068114 2.033843443232 -2.641605433884 14.003074004430 N 5.506607496230 3.299700772231 1.031125488711 14.003074004430 H 1.789162249720 -2.811804278655 -3.319617218878 1.007825032230 H 5.714750383156 6.831566534923 -0.929662113974 1.007825032230 C 4.811427053321 4.972681037877 -0.966326724763 12.000000000000 H 7.376629042247 3.441262531624 1.468653458125 1.007825032230 H 3.056489877909 -6.170539183935 -0.607852904584 1.007825032230 Nuclear repulsion = 519.461344280808703 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375908 Total Blocks = 2762 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005591752797 0.000471276549 -0.008317397493 2 0.008934755338 -0.003082435275 0.008641784531 3 -0.001813266830 -0.000077756165 -0.000182467314 4 0.009051079244 0.006501252452 0.005377484710 5 0.010125981908 0.003599848076 0.006204800478 6 -0.000474228199 0.000085478891 -0.000971643435 7 -0.007409158317 -0.002597684290 -0.007191671341 8 0.001152693351 -0.000474035457 0.000198305012 9 0.005835906682 0.003134080617 0.001765517456 10 -0.008544069263 -0.002149010842 -0.006201837097 11 -0.003026505777 -0.000161075906 0.001394048772 12 -0.003307098009 -0.003446742091 -0.000762960920 13 0.005918237811 -0.000706494179 0.002162776105 14 -0.000574612870 0.001009425821 0.004317213669 15 0.001710396096 0.002074659158 0.000058965368 16 -0.008920210465 -0.004812231958 -0.006804447919 17 -0.002824739694 0.000464095627 0.000981033754 18 -0.000233911445 0.000143915679 -0.000672534794 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:52:17 2023 Module time: user time = 23.94 seconds = 0.40 minutes system time = 0.49 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 12469.92 seconds = 207.83 minutes system time = 265.57 seconds = 4.43 minutes total time = 1243 seconds = 20.72 minutes Psi4 stopped on: Monday, 04 September 2023 02:52PM Psi4 wall time for execution: 0:00:08.23 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.516669619327615, 0.8190899062132799, 0.7911704860768367, -6.913542093491858, 0.9516395588406316, 1.6312068398816602, -7.653802231598839, -3.2804157021215916, 0.21796750502501025, -8.7179309302747, -1.0741269452464965, 1.356939125863234, -5.287519899966554, -3.388434891277652, -0.6402797322198935, -7.5422843445763625, 2.539707986008227, 2.784322735978974, -1.3443468701494963, 2.7065467891185895, -0.12561818379353024, -2.601895706531972, 2.532824671094984, 1.3184143149065246, -3.6493007121231202, -1.2486571001760804, -0.7091879633513362, -3.264743208446214, 4.276311619602719, 1.8329246561536392, -1.8052320596476308, -1.6932726378776304, -0.3294661300516161, -4.451293046828676, -5.152800208544515, -1.3520068867765922, -10.293626008582828, -0.514968868947213, 0.37567355117346074, -8.883061659313546, -4.960655191067596, 0.14780092414880106, 2.0255737681846426, -2.350108890475068, -1.4655554274256435, 3.5320604727745444, -4.210819707070168, -0.1879586394891031, 1.3207043191708778, 1.4113659302170307, -4.424041106791768, 3.066627406281865, 4.391719756178204, -2.6866542217208504, 3.0467060900064658, 0.1488271902574323, -1.2062808445872717, 2.448450778485306, 5.743933888864618, -4.114375539656017, 5.2734118305956414, -3.6058686806642095, 1.5285692024382502, 6.3026324932606075, -5.057824608796767, 2.572270361808538, 5.79750757084, -1.0636451683517922, 2.258653968720335, 4.777647443593987, 0.7447810278799708, 0.5324057595842184, 7.675654318783433, -0.7819445874387431, 2.5822860846936115, 1.7349570681144217, 2.03384344323209, -2.6416054338841124, 5.506607496229924, 3.299700772231349, 1.0311254887108823, 1.7891622497195365, -2.8118042786551087, -3.3196172188783155, 5.7147503831555415, 6.83156653492333, -0.929662113974311, 4.8114270533214984, 4.9726810378773925, -0.9663267247627603, 7.376629042246921, 3.4412625316240297, 1.4686534581245543, 3.0564898779092737, -6.170539183934834, -0.60785290458398], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:52:17 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516669619328 0.819089906213 0.791170486077 12.000000000000 C -6.913542093492 0.951639558841 1.631206839882 12.000000000000 C -7.653802231599 -3.280415702122 0.217967505025 12.000000000000 N -8.717930930275 -1.074126945246 1.356939125863 14.003074004430 C -5.287519899967 -3.388434891278 -0.640279732220 12.000000000000 H -7.542284344576 2.539707986008 2.784322735979 1.007825032230 H -1.344346870149 2.706546789119 -0.125618183794 1.007825032230 N -2.601895706532 2.532824671095 1.318414314907 14.003074004430 N -3.649300712123 -1.248657100176 -0.709187963351 14.003074004430 H -3.264743208446 4.276311619603 1.832924656154 1.007825032230 H -1.805232059648 -1.693272637878 -0.329466130052 1.007825032230 H -4.451293046829 -5.152800208545 -1.352006886777 1.007825032230 H -10.293626008583 -0.514968868947 0.375673551173 1.007825032230 H -8.883061659314 -4.960655191068 0.147800924149 1.007825032230 N 2.025573768185 -2.350108890475 -1.465555427426 14.003074004430 C 3.532060472775 -4.210819707070 -0.187958639489 12.000000000000 H 1.320704319171 1.411365930217 -4.424041106792 1.007825032230 C 3.066627406282 4.391719756178 -2.686654221721 12.000000000000 C 3.046706090006 0.148827190257 -1.206280844587 12.000000000000 H 2.448450778485 5.743933888865 -4.114375539656 1.007825032230 C 5.273411830596 -3.605868680664 1.528569202438 12.000000000000 H 6.302632493261 -5.057824608797 2.572270361809 1.007825032230 N 5.797507570840 -1.063645168352 2.258653968720 14.003074004430 C 4.777647443594 0.744781027880 0.532405759584 12.000000000000 H 7.675654318783 -0.781944587439 2.582286084694 1.007825032230 N 1.734957068114 2.033843443232 -2.641605433884 14.003074004430 N 5.506607496230 3.299700772231 1.031125488711 14.003074004430 H 1.789162249720 -2.811804278655 -3.319617218878 1.007825032230 H 5.714750383156 6.831566534923 -0.929662113974 1.007825032230 C 4.811427053321 4.972681037877 -0.966326724763 12.000000000000 H 7.376629042247 3.441262531624 1.468653458125 1.007825032230 H 3.056489877909 -6.170539183935 -0.607852904584 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02674 B = 0.00910 C = 0.00767 [cm^-1] Rotational constants: A = 801.70516 B = 272.70930 C = 229.86122 [MHz] Nuclear repulsion = 1191.153129728734712 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661861 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.476 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2535 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7593 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.112 [GiB]. Minimum eigenvalue in the overlap matrix is 9.1574684655E-04. Reciprocal condition number of the overlap matrix is 1.6066436667E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.79578196084526 -7.72796e+02 0.00000e+00 @DF-RKS iter 1: -772.33426345660837 4.61519e-01 4.31113e-03 DIIS/ADIIS @DF-RKS iter 2: -771.90135847446572 4.32905e-01 5.26376e-03 DIIS/ADIIS @DF-RKS iter 3: -773.26754915810432 -1.36619e+00 6.56210e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27886052456540 -1.13114e-02 4.52541e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28760109143821 -8.74057e-03 1.82583e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28919236889135 -1.59128e-03 5.65400e-05 DIIS @DF-RKS iter 7: -773.28934216329003 -1.49794e-04 8.33995e-06 DIIS @DF-RKS iter 8: -773.28934487935385 -2.71606e-06 3.26173e-06 DIIS @DF-RKS iter 9: -773.28934536445081 -4.85097e-07 9.19530e-07 DIIS @DF-RKS iter 10: -773.28934540003763 -3.55868e-08 3.65106e-07 DIIS @DF-RKS iter 11: -773.28934540566433 -5.62670e-09 1.48431e-07 DIIS @DF-RKS iter 12: -773.28934540666887 -1.00454e-09 5.38009e-08 DIIS @DF-RKS iter 13: -773.28934540680768 -1.38812e-10 1.84169e-08 DIIS @DF-RKS iter 14: -773.28934540682280 -1.51203e-11 7.11108e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000550269 ; deviation = 5.503e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.359281 2A -14.359235 3A -14.355267 4A -14.354934 5A -14.304800 6A -14.300389 7A -14.299278 8A -10.244579 9A -10.240549 10A -10.221280 11A -10.220309 12A -10.219123 13A -10.217836 14A -10.210502 15A -10.180322 16A -10.175122 17A -10.151962 18A -0.994092 19A -0.941253 20A -0.936157 21A -0.929984 22A -0.887317 23A -0.874784 24A -0.841591 25A -0.775115 26A -0.722389 27A -0.711312 28A -0.709524 29A -0.657686 30A -0.648502 31A -0.584542 32A -0.573871 33A -0.563673 34A -0.538873 35A -0.528574 36A -0.508888 37A -0.497766 38A -0.492490 39A -0.488122 40A -0.484515 41A -0.463600 42A -0.454790 43A -0.443743 44A -0.433770 45A -0.425745 46A -0.421466 47A -0.401567 48A -0.386464 49A -0.377762 50A -0.373760 51A -0.366953 52A -0.355853 53A -0.351443 54A -0.336573 55A -0.306675 56A -0.288707 57A -0.277692 58A -0.258603 59A -0.198505 60A -0.195408 61A -0.151086 62A -0.120902 Virtual: 63A -0.005136 64A 0.028075 65A 0.038946 66A 0.042404 67A 0.048738 68A 0.050945 69A 0.082609 70A 0.084443 71A 0.090639 72A 0.098363 73A 0.103286 74A 0.109025 75A 0.113762 76A 0.120555 77A 0.127958 78A 0.146039 79A 0.150067 80A 0.151832 81A 0.163897 82A 0.180631 83A 0.197591 84A 0.202757 85A 0.214420 86A 0.219898 87A 0.240998 88A 0.267864 89A 0.275886 90A 0.281032 91A 0.289469 92A 0.322054 93A 0.346513 94A 0.360083 95A 0.368781 96A 0.382492 97A 0.403595 98A 0.418460 99A 0.425082 100A 0.440041 101A 0.442976 102A 0.446405 103A 0.450361 104A 0.460553 105A 0.467970 106A 0.476128 107A 0.479997 108A 0.491550 109A 0.504040 110A 0.507232 111A 0.517900 112A 0.525535 113A 0.535952 114A 0.544015 115A 0.547124 116A 0.556233 117A 0.557827 118A 0.564552 119A 0.570514 120A 0.582046 121A 0.586727 122A 0.591816 123A 0.599976 124A 0.610904 125A 0.612902 126A 0.626631 127A 0.632303 128A 0.640289 129A 0.645419 130A 0.647927 131A 0.652946 132A 0.660683 133A 0.665235 134A 0.668873 135A 0.690130 136A 0.703638 137A 0.706369 138A 0.723404 139A 0.730441 140A 0.742339 141A 0.746426 142A 0.763799 143A 0.768351 144A 0.779219 145A 0.789629 146A 0.803395 147A 0.825681 148A 0.829886 149A 0.852683 150A 0.862430 151A 0.878067 152A 0.882950 153A 0.886170 154A 0.902226 155A 0.909123 156A 0.923349 157A 0.931939 158A 0.941687 159A 0.963728 160A 0.968734 161A 0.980879 162A 0.987917 163A 0.994892 164A 1.002548 165A 1.005634 166A 1.016403 167A 1.028138 168A 1.031635 169A 1.040029 170A 1.045476 171A 1.047343 172A 1.059874 173A 1.072312 174A 1.073808 175A 1.090944 176A 1.100063 177A 1.112509 178A 1.131290 179A 1.139301 180A 1.157592 181A 1.165737 182A 1.187518 183A 1.254828 184A 1.260947 185A 1.296758 186A 1.309093 187A 1.319649 188A 1.328357 189A 1.341347 190A 1.361928 191A 1.382114 192A 1.389581 193A 1.408217 194A 1.416431 195A 1.417784 196A 1.434762 197A 1.443937 198A 1.464453 199A 1.475867 200A 1.481721 201A 1.488409 202A 1.497866 203A 1.521244 204A 1.539783 205A 1.551211 206A 1.555233 207A 1.560055 208A 1.563402 209A 1.575349 210A 1.575760 211A 1.595871 212A 1.604256 213A 1.614363 214A 1.615604 215A 1.618373 216A 1.626647 217A 1.629276 218A 1.638327 219A 1.651988 220A 1.663997 221A 1.684716 222A 1.685855 223A 1.691592 224A 1.702625 225A 1.713918 226A 1.719891 227A 1.733398 228A 1.750443 229A 1.763133 230A 1.766046 231A 1.784561 232A 1.802630 233A 1.815688 234A 1.818223 235A 1.823897 236A 1.833147 237A 1.852454 238A 1.863468 239A 1.872545 240A 1.904341 241A 1.915558 242A 1.925730 243A 1.935728 244A 1.941282 245A 1.953715 246A 1.964397 247A 1.970766 248A 1.981584 249A 1.990618 250A 2.008883 251A 2.020260 252A 2.032252 253A 2.051657 254A 2.067771 255A 2.070184 256A 2.089810 257A 2.096901 258A 2.105178 259A 2.107785 260A 2.120706 261A 2.138080 262A 2.144546 263A 2.166518 264A 2.194916 265A 2.204848 266A 2.235173 267A 2.247253 268A 2.270978 269A 2.289807 270A 2.331943 271A 2.344010 272A 2.352851 273A 2.368811 274A 2.386257 275A 2.400484 276A 2.413250 277A 2.423766 278A 2.428456 279A 2.444108 280A 2.465082 281A 2.519907 282A 2.527937 283A 2.547978 284A 2.552211 285A 2.565231 286A 2.591644 287A 2.595804 288A 2.602609 289A 2.608243 290A 2.629272 291A 2.644138 292A 2.663269 293A 2.687321 294A 2.702254 295A 2.710090 296A 2.719730 297A 2.740171 298A 2.749050 299A 2.819026 300A 2.851856 301A 2.869321 302A 2.893625 303A 2.901229 304A 2.916356 305A 2.930059 306A 2.954361 307A 2.959394 308A 2.989156 309A 3.018587 310A 3.209148 311A 3.345392 312A 3.369523 313A 3.395388 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28934540682280 => Energetics <= Nuclear Repulsion Energy = 1191.1531297287347115 One-Electron Energy = -3414.4091892325691333 Two-Electron Energy = 1537.7004930405937557 DFT Exchange-Correlation Energy = -87.7063560835820795 Empirical Dispersion Energy = -0.0274228600000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2893454068226902 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.7553622 -0.4134051 2.3419571 Dipole Y : 0.3359498 -0.0251018 0.3108480 Dipole Z : 0.0165428 -1.3143020 -1.2977592 Magnitude : 2.6954719 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:52:34 2023 Module time: user time = 177.67 seconds = 2.96 minutes system time = 4.37 seconds = 0.07 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 12648.75 seconds = 210.81 minutes system time = 269.98 seconds = 4.50 minutes total time = 1260 seconds = 21.00 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:52:34 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516669619328 0.819089906213 0.791170486077 12.000000000000 C -6.913542093492 0.951639558841 1.631206839882 12.000000000000 C -7.653802231599 -3.280415702122 0.217967505025 12.000000000000 N -8.717930930275 -1.074126945246 1.356939125863 14.003074004430 C -5.287519899967 -3.388434891278 -0.640279732220 12.000000000000 H -7.542284344576 2.539707986008 2.784322735979 1.007825032230 H -1.344346870149 2.706546789119 -0.125618183794 1.007825032230 N -2.601895706532 2.532824671095 1.318414314907 14.003074004430 N -3.649300712123 -1.248657100176 -0.709187963351 14.003074004430 H -3.264743208446 4.276311619603 1.832924656154 1.007825032230 H -1.805232059648 -1.693272637878 -0.329466130052 1.007825032230 H -4.451293046829 -5.152800208545 -1.352006886777 1.007825032230 H -10.293626008583 -0.514968868947 0.375673551173 1.007825032230 H -8.883061659314 -4.960655191068 0.147800924149 1.007825032230 N 2.025573768185 -2.350108890475 -1.465555427426 14.003074004430 C 3.532060472775 -4.210819707070 -0.187958639489 12.000000000000 H 1.320704319171 1.411365930217 -4.424041106792 1.007825032230 C 3.066627406282 4.391719756178 -2.686654221721 12.000000000000 C 3.046706090006 0.148827190257 -1.206280844587 12.000000000000 H 2.448450778485 5.743933888865 -4.114375539656 1.007825032230 C 5.273411830596 -3.605868680664 1.528569202438 12.000000000000 H 6.302632493261 -5.057824608797 2.572270361809 1.007825032230 N 5.797507570840 -1.063645168352 2.258653968720 14.003074004430 C 4.777647443594 0.744781027880 0.532405759584 12.000000000000 H 7.675654318783 -0.781944587439 2.582286084694 1.007825032230 N 1.734957068114 2.033843443232 -2.641605433884 14.003074004430 N 5.506607496230 3.299700772231 1.031125488711 14.003074004430 H 1.789162249720 -2.811804278655 -3.319617218878 1.007825032230 H 5.714750383156 6.831566534923 -0.929662113974 1.007825032230 C 4.811427053321 4.972681037877 -0.966326724763 12.000000000000 H 7.376629042247 3.441262531624 1.468653458125 1.007825032230 H 3.056489877909 -6.170539183935 -0.607852904584 1.007825032230 Nuclear repulsion = 1191.153129728734712 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661861 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000232306284 0.007020591010 0.008494390651 2 0.004508177509 -0.000782924542 -0.002289635208 3 0.013999498958 0.002243444516 -0.004684367332 4 -0.001226675274 0.006167427438 0.003392536007 5 -0.014891228577 0.001233006690 0.005289321626 6 -0.000350795281 -0.001065530510 -0.000146418463 7 -0.002348558046 0.000393061392 0.005860955315 8 -0.000290791214 -0.011481191534 -0.008812520853 9 0.005672940379 0.000791973850 -0.002691096299 10 -0.002139217573 0.005695381336 -0.000112210424 11 -0.000381432476 0.001098800499 0.000293598170 12 0.003283274212 -0.004129714039 -0.001800489757 13 -0.001595566651 -0.000843966984 -0.000556323888 14 -0.003401358504 -0.005607863662 -0.000729014382 15 -0.004044570357 -0.000448985067 -0.008693189862 16 0.006528919272 -0.000135386092 0.006320379889 17 -0.000132316812 -0.000017433421 -0.000641594975 18 0.006266330300 0.002881505687 0.005907908096 19 0.004872279002 0.003347796972 0.006105948054 20 -0.000372736202 0.000389690178 -0.001061317485 21 -0.006483769150 -0.003790448912 -0.006976448762 22 0.001175444636 -0.000609215631 0.000505779060 23 0.006316195632 0.002859858916 0.005353765914 24 -0.009002945744 -0.002589702220 -0.009163526678 25 -0.002411761292 -0.000258494694 0.000621445311 26 -0.001218664547 -0.002871353470 -0.001450260441 27 0.006326240875 0.001018713505 0.005451575845 28 0.000292243058 0.000896514471 0.004467134057 29 0.001698812285 0.002269335498 0.000199943754 30 -0.008142246993 -0.003607994416 -0.007908270699 31 -0.002220722088 0.000149069522 0.000186770961 32 -0.000058115602 -0.000268501300 -0.000697547562 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:52:42 2023 Module time: user time = 74.86 seconds = 1.25 minutes system time = 1.93 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 12724.10 seconds = 212.07 minutes system time = 271.93 seconds = 4.53 minutes total time = 1268 seconds = 21.13 minutes Psi4 stopped on: Monday, 04 September 2023 02:52PM Psi4 wall time for execution: 0:00:25.64 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.516669619327615, 0.8190899062132799, 0.7911704860768367, -6.913542093491858, 0.9516395588406316, 1.6312068398816602, -7.653802231598839, -3.2804157021215916, 0.21796750502501025, -8.7179309302747, -1.0741269452464965, 1.356939125863234, -5.287519899966554, -3.388434891277652, -0.6402797322198935, -7.5422843445763625, 2.539707986008227, 2.784322735978974, -1.3443468701494963, 2.7065467891185895, -0.12561818379353024, -2.601895706531972, 2.532824671094984, 1.3184143149065246, -3.6493007121231202, -1.2486571001760804, -0.7091879633513362, -3.264743208446214, 4.276311619602719, 1.8329246561536392, -1.8052320596476308, -1.6932726378776304, -0.3294661300516161, -4.451293046828676, -5.152800208544515, -1.3520068867765922, -10.293626008582828, -0.514968868947213, 0.37567355117346074, -8.883061659313546, -4.960655191067596, 0.14780092414880106, 2.0255737681846426, -2.350108890475068, -1.4655554274256435, 3.5320604727745444, -4.210819707070168, -0.1879586394891031, 1.3207043191708778, 1.4113659302170307, -4.424041106791768, 3.066627406281865, 4.391719756178204, -2.6866542217208504, 3.0467060900064658, 0.1488271902574323, -1.2062808445872717, 2.448450778485306, 5.743933888864618, -4.114375539656017, 5.2734118305956414, -3.6058686806642095, 1.5285692024382502, 6.3026324932606075, -5.057824608796767, 2.572270361808538, 5.79750757084, -1.0636451683517922, 2.258653968720335, 4.777647443593987, 0.7447810278799708, 0.5324057595842184, 7.675654318783433, -0.7819445874387431, 2.5822860846936115, 1.7349570681144217, 2.03384344323209, -2.6416054338841124, 5.506607496229924, 3.299700772231349, 1.0311254887108823, 1.7891622497195365, -2.8118042786551087, -3.3196172188783155, 5.7147503831555415, 6.83156653492333, -0.929662113974311, 4.8114270533214984, 4.9726810378773925, -0.9663267247627603, 7.376629042246921, 3.4412625316240297, 1.4686534581245543, 3.0564898779092737, -6.170539183934834, -0.60785290458398], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:52:42 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516669619328 0.819089906213 0.791170486077 12.000000000000 C -6.913542093492 0.951639558841 1.631206839882 12.000000000000 C -7.653802231599 -3.280415702122 0.217967505025 12.000000000000 N -8.717930930275 -1.074126945246 1.356939125863 14.003074004430 C -5.287519899967 -3.388434891278 -0.640279732220 12.000000000000 H -7.542284344576 2.539707986008 2.784322735979 1.007825032230 H -1.344346870149 2.706546789119 -0.125618183794 1.007825032230 N -2.601895706532 2.532824671095 1.318414314907 14.003074004430 N -3.649300712123 -1.248657100176 -0.709187963351 14.003074004430 H -3.264743208446 4.276311619603 1.832924656154 1.007825032230 H -1.805232059648 -1.693272637878 -0.329466130052 1.007825032230 H -4.451293046829 -5.152800208545 -1.352006886777 1.007825032230 H -10.293626008583 -0.514968868947 0.375673551173 1.007825032230 H -8.883061659314 -4.960655191068 0.147800924149 1.007825032230 Gh(N) 2.025573768185 -2.350108890475 -1.465555427426 14.003074004430 Gh(C) 3.532060472775 -4.210819707070 -0.187958639489 12.000000000000 Gh(H) 1.320704319171 1.411365930217 -4.424041106792 1.007825032230 Gh(C) 3.066627406282 4.391719756178 -2.686654221721 12.000000000000 Gh(C) 3.046706090006 0.148827190257 -1.206280844587 12.000000000000 Gh(H) 2.448450778485 5.743933888865 -4.114375539656 1.007825032230 Gh(C) 5.273411830596 -3.605868680664 1.528569202438 12.000000000000 Gh(H) 6.302632493261 -5.057824608797 2.572270361809 1.007825032230 Gh(N) 5.797507570840 -1.063645168352 2.258653968720 14.003074004430 Gh(C) 4.777647443594 0.744781027880 0.532405759584 12.000000000000 Gh(H) 7.675654318783 -0.781944587439 2.582286084694 1.007825032230 Gh(N) 1.734957068114 2.033843443232 -2.641605433884 14.003074004430 Gh(N) 5.506607496230 3.299700772231 1.031125488711 14.003074004430 Gh(H) 1.789162249720 -2.811804278655 -3.319617218878 1.007825032230 Gh(H) 5.714750383156 6.831566534923 -0.929662113974 1.007825032230 Gh(C) 4.811427053321 4.972681037877 -0.966326724763 12.000000000000 Gh(H) 7.376629042247 3.441262531624 1.468653458125 1.007825032230 Gh(H) 3.056489877909 -6.170539183935 -0.607852904584 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02674 B = 0.00910 C = 0.00767 [cm^-1] Rotational constants: A = 801.70516 B = 272.70930 C = 229.86122 [MHz] Nuclear repulsion = 295.389834373853489 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661861 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.476 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2535 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7593 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.112 [GiB]. Minimum eigenvalue in the overlap matrix is 9.1574684655E-04. Reciprocal condition number of the overlap matrix is 1.6066436667E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.50760493200062 -3.20508e+02 0.00000e+00 @DF-RKS iter 1: -320.40663875046295 1.00966e-01 2.99686e-03 DIIS/ADIIS @DF-RKS iter 2: -319.39574712530811 1.01089e+00 4.66367e-03 DIIS/ADIIS @DF-RKS iter 3: -320.79580450878308 -1.40006e+00 1.11065e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85345927725274 -5.76548e-02 4.61667e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86098091698079 -7.52164e-03 2.35843e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86351518768771 -2.53427e-03 8.56061e-05 DIIS @DF-RKS iter 7: -320.86387387999036 -3.58692e-04 1.56739e-05 DIIS @DF-RKS iter 8: -320.86388168236010 -7.80237e-06 9.17113e-06 DIIS @DF-RKS iter 9: -320.86388547625609 -3.79390e-06 1.33768e-06 DIIS @DF-RKS iter 10: -320.86388553979350 -6.35374e-08 6.97116e-07 DIIS @DF-RKS iter 11: -320.86388556276557 -2.29721e-08 1.25895e-07 DIIS @DF-RKS iter 12: -320.86388556362135 -8.55778e-10 2.75276e-08 DIIS @DF-RKS iter 13: -320.86388556366444 -4.30873e-11 1.13250e-08 DIIS @DF-RKS iter 14: -320.86388556367035 -5.91172e-12 3.54502e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000492143 ; deviation = 4.921e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338644 2A -14.336809 3A -14.321891 4A -10.237726 5A -10.201146 6A -10.195834 7A -10.179162 8A -0.959703 9A -0.900790 10A -0.871314 11A -0.735337 12A -0.683496 13A -0.610111 14A -0.535897 15A -0.516523 16A -0.509391 17A -0.468387 18A -0.449969 19A -0.425717 20A -0.403761 21A -0.383249 22A -0.359429 23A -0.314843 24A -0.283375 25A -0.221946 26A -0.146004 Virtual: 27A 0.013471 28A 0.027759 29A 0.047901 30A 0.072190 31A 0.084942 32A 0.091982 33A 0.103088 34A 0.105663 35A 0.121481 36A 0.132144 37A 0.136918 38A 0.144239 39A 0.154371 40A 0.168008 41A 0.198543 42A 0.210980 43A 0.216891 44A 0.228527 45A 0.241742 46A 0.257204 47A 0.272188 48A 0.283642 49A 0.290471 50A 0.320613 51A 0.332408 52A 0.337948 53A 0.342028 54A 0.348084 55A 0.397651 56A 0.402786 57A 0.405196 58A 0.415271 59A 0.424833 60A 0.440131 61A 0.445287 62A 0.458519 63A 0.463362 64A 0.472175 65A 0.481921 66A 0.495780 67A 0.500418 68A 0.506013 69A 0.524900 70A 0.526525 71A 0.537366 72A 0.547952 73A 0.548441 74A 0.561274 75A 0.573802 76A 0.594367 77A 0.600133 78A 0.609112 79A 0.618137 80A 0.624640 81A 0.632307 82A 0.644761 83A 0.651147 84A 0.674154 85A 0.687000 86A 0.695824 87A 0.704268 88A 0.711991 89A 0.715170 90A 0.730865 91A 0.734429 92A 0.751616 93A 0.759631 94A 0.769285 95A 0.777489 96A 0.791734 97A 0.804024 98A 0.815648 99A 0.826869 100A 0.839884 101A 0.844209 102A 0.859942 103A 0.873803 104A 0.893718 105A 0.908111 106A 0.920039 107A 0.926043 108A 0.936202 109A 0.967183 110A 0.976892 111A 0.979267 112A 0.990635 113A 1.016791 114A 1.018784 115A 1.024677 116A 1.039678 117A 1.045321 118A 1.046401 119A 1.072350 120A 1.075108 121A 1.088277 122A 1.133471 123A 1.147294 124A 1.163615 125A 1.199018 126A 1.258191 127A 1.301563 128A 1.331037 129A 1.359177 130A 1.388198 131A 1.395315 132A 1.413067 133A 1.428289 134A 1.435441 135A 1.455142 136A 1.463919 137A 1.498335 138A 1.531315 139A 1.551613 140A 1.573736 141A 1.582308 142A 1.588689 143A 1.614627 144A 1.633751 145A 1.639268 146A 1.645538 147A 1.654893 148A 1.666538 149A 1.675837 150A 1.698097 151A 1.711656 152A 1.712114 153A 1.729355 154A 1.735615 155A 1.744139 156A 1.748819 157A 1.754237 158A 1.770253 159A 1.771975 160A 1.781797 161A 1.799887 162A 1.817047 163A 1.823234 164A 1.833194 165A 1.849315 166A 1.866920 167A 1.885183 168A 1.901918 169A 1.920447 170A 1.932592 171A 1.941029 172A 1.951820 173A 1.960175 174A 1.966710 175A 1.971400 176A 1.986687 177A 1.991535 178A 2.004532 179A 2.018080 180A 2.022762 181A 2.029086 182A 2.042939 183A 2.048416 184A 2.057862 185A 2.064167 186A 2.075261 187A 2.080121 188A 2.087626 189A 2.092733 190A 2.095201 191A 2.117275 192A 2.121536 193A 2.141093 194A 2.161240 195A 2.187046 196A 2.195618 197A 2.203422 198A 2.208834 199A 2.224906 200A 2.241568 201A 2.244902 202A 2.255218 203A 2.265355 204A 2.304209 205A 2.304960 206A 2.326350 207A 2.343289 208A 2.352352 209A 2.363457 210A 2.374653 211A 2.387371 212A 2.396875 213A 2.402151 214A 2.422524 215A 2.434947 216A 2.442461 217A 2.457365 218A 2.494127 219A 2.497195 220A 2.509103 221A 2.518670 222A 2.528865 223A 2.561876 224A 2.563482 225A 2.567156 226A 2.587127 227A 2.591443 228A 2.614892 229A 2.634802 230A 2.651263 231A 2.666069 232A 2.684953 233A 2.693430 234A 2.698335 235A 2.703688 236A 2.726113 237A 2.753640 238A 2.763350 239A 2.771188 240A 2.789241 241A 2.799600 242A 2.833261 243A 2.857429 244A 2.885076 245A 2.903918 246A 2.915255 247A 2.929715 248A 2.952083 249A 2.966555 250A 2.989767 251A 3.010450 252A 3.048066 253A 3.095377 254A 3.124391 255A 3.130977 256A 3.173070 257A 3.199603 258A 3.208002 259A 3.232639 260A 3.244320 261A 3.256016 262A 3.364335 263A 3.369810 264A 3.423042 265A 3.516755 266A 3.577779 267A 3.647233 268A 3.677394 269A 3.683952 270A 3.727304 271A 3.748636 272A 3.763687 273A 3.788383 274A 3.795194 275A 3.866101 276A 3.936461 277A 3.948903 278A 4.042694 279A 4.059469 280A 4.154400 281A 4.236011 282A 4.238669 283A 4.312989 284A 4.423124 285A 4.447589 286A 4.508878 287A 4.602459 288A 4.614503 289A 4.705306 290A 4.746432 291A 4.755475 292A 4.776944 293A 5.120788 294A 5.187416 295A 5.432889 296A 5.511830 297A 5.534874 298A 5.681060 299A 5.749903 300A 5.785989 301A 5.801798 302A 5.893601 303A 5.963943 304A 18.110922 305A 18.138173 306A 18.195570 307A 18.607722 308A 18.684883 309A 18.759500 310A 25.223311 311A 25.260350 312A 25.305815 313A 25.346047 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86388556367035 => Energetics <= Nuclear Repulsion Energy = 295.3898343738534891 One-Electron Energy = -1019.0862737959380411 Two-Electron Energy = 439.3323487750356549 DFT Exchange-Correlation Energy = -36.4922751566215382 Empirical Dispersion Energy = -0.0075197600000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8638855636703511 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.0169797 -288.5976817 0.4192980 Dipole Y : 31.1595490 -30.7175729 0.4419761 Dipole Z : -29.4910270 29.0971796 -0.3938474 Magnitude : 0.7254443 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:52:58 2023 Module time: user time = 165.85 seconds = 2.76 minutes system time = 2.97 seconds = 0.05 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 12891.23 seconds = 214.85 minutes system time = 274.94 seconds = 4.58 minutes total time = 1284 seconds = 21.40 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:52:58 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.516669619328 0.819089906213 0.791170486077 12.000000000000 C -6.913542093492 0.951639558841 1.631206839882 12.000000000000 C -7.653802231599 -3.280415702122 0.217967505025 12.000000000000 N -8.717930930275 -1.074126945246 1.356939125863 14.003074004430 C -5.287519899967 -3.388434891278 -0.640279732220 12.000000000000 H -7.542284344576 2.539707986008 2.784322735979 1.007825032230 H -1.344346870149 2.706546789119 -0.125618183794 1.007825032230 N -2.601895706532 2.532824671095 1.318414314907 14.003074004430 N -3.649300712123 -1.248657100176 -0.709187963351 14.003074004430 H -3.264743208446 4.276311619603 1.832924656154 1.007825032230 H -1.805232059648 -1.693272637878 -0.329466130052 1.007825032230 H -4.451293046829 -5.152800208545 -1.352006886777 1.007825032230 H -10.293626008583 -0.514968868947 0.375673551173 1.007825032230 H -8.883061659314 -4.960655191068 0.147800924149 1.007825032230 Gh(N) 2.025573768185 -2.350108890475 -1.465555427426 14.003074004430 Gh(C) 3.532060472775 -4.210819707070 -0.187958639489 12.000000000000 Gh(H) 1.320704319171 1.411365930217 -4.424041106792 1.007825032230 Gh(C) 3.066627406282 4.391719756178 -2.686654221721 12.000000000000 Gh(C) 3.046706090006 0.148827190257 -1.206280844587 12.000000000000 Gh(H) 2.448450778485 5.743933888865 -4.114375539656 1.007825032230 Gh(C) 5.273411830596 -3.605868680664 1.528569202438 12.000000000000 Gh(H) 6.302632493261 -5.057824608797 2.572270361809 1.007825032230 Gh(N) 5.797507570840 -1.063645168352 2.258653968720 14.003074004430 Gh(C) 4.777647443594 0.744781027880 0.532405759584 12.000000000000 Gh(H) 7.675654318783 -0.781944587439 2.582286084694 1.007825032230 Gh(N) 1.734957068114 2.033843443232 -2.641605433884 14.003074004430 Gh(N) 5.506607496230 3.299700772231 1.031125488711 14.003074004430 Gh(H) 1.789162249720 -2.811804278655 -3.319617218878 1.007825032230 Gh(H) 5.714750383156 6.831566534923 -0.929662113974 1.007825032230 Gh(C) 4.811427053321 4.972681037877 -0.966326724763 12.000000000000 Gh(H) 7.376629042247 3.441262531624 1.468653458125 1.007825032230 Gh(H) 3.056489877909 -6.170539183935 -0.607852904584 1.007825032230 Nuclear repulsion = 295.389834373853489 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661861 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.003094107971 0.009353704875 0.008593393875 2 0.003944594348 0.000953874952 -0.001851885490 3 0.012876135320 0.001021306590 -0.004932874316 4 -0.003175973697 0.004796814967 0.004085515201 5 -0.013209044944 0.006126379820 0.005698031163 6 -0.000323551710 -0.001323748025 0.000587922017 7 0.001726450869 -0.002401480019 0.003669231482 8 -0.005705252400 -0.011411368688 -0.008625232077 9 0.000649855023 -0.000816943187 -0.000160889314 10 -0.003152305382 0.004916580744 0.000665341605 11 0.003606028365 0.000596673907 -0.003638062069 12 0.003779468690 -0.004713485790 -0.001607998368 13 -0.001671300237 -0.001002939839 -0.001493665728 14 -0.003827012757 -0.005946305986 -0.000549929287 15 0.000282081829 -0.000115876187 0.000078451414 16 0.000041162155 -0.000031947090 0.000004370053 17 0.000254934492 0.000049158150 -0.000131888432 18 0.000040115117 0.000021830027 -0.000006833399 19 0.000257496425 -0.000146781903 -0.000234061353 20 0.000009207176 0.000001100860 -0.000009418434 21 0.000008202604 -0.000001243060 0.000016301990 22 -0.000000720084 -0.000002309329 0.000000523219 23 0.000017016154 -0.000011068630 0.000002718331 24 0.000067158075 -0.000025477901 -0.000034344208 25 0.000000194195 0.000000606725 -0.000000367651 26 0.000161729278 0.000122171611 -0.000053711714 27 0.000016173190 0.000028944258 0.000022845681 28 0.000173350929 -0.000041360414 -0.000058429269 29 -0.000003170289 0.000004276938 0.000004915276 30 0.000052053742 0.000004799957 -0.000028601646 31 0.000000758383 -0.000000751148 -0.000000584316 32 0.000005617519 -0.000004280674 -0.000002557788 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:53:07 2023 Module time: user time = 78.09 seconds = 1.30 minutes system time = 1.63 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 12969.77 seconds = 216.16 minutes system time = 276.60 seconds = 4.61 minutes total time = 1293 seconds = 21.55 minutes Psi4 stopped on: Monday, 04 September 2023 02:53PM Psi4 wall time for execution: 0:00:24.54 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.516669619327615, 0.8190899062132799, 0.7911704860768367, -6.913542093491858, 0.9516395588406316, 1.6312068398816602, -7.653802231598839, -3.2804157021215916, 0.21796750502501025, -8.7179309302747, -1.0741269452464965, 1.356939125863234, -5.287519899966554, -3.388434891277652, -0.6402797322198935, -7.5422843445763625, 2.539707986008227, 2.784322735978974, -1.3443468701494963, 2.7065467891185895, -0.12561818379353024, -2.601895706531972, 2.532824671094984, 1.3184143149065246, -3.6493007121231202, -1.2486571001760804, -0.7091879633513362, -3.264743208446214, 4.276311619602719, 1.8329246561536392, -1.8052320596476308, -1.6932726378776304, -0.3294661300516161, -4.451293046828676, -5.152800208544515, -1.3520068867765922, -10.293626008582828, -0.514968868947213, 0.37567355117346074, -8.883061659313546, -4.960655191067596, 0.14780092414880106, 2.0255737681846426, -2.350108890475068, -1.4655554274256435, 3.5320604727745444, -4.210819707070168, -0.1879586394891031, 1.3207043191708778, 1.4113659302170307, -4.424041106791768, 3.066627406281865, 4.391719756178204, -2.6866542217208504, 3.0467060900064658, 0.1488271902574323, -1.2062808445872717, 2.448450778485306, 5.743933888864618, -4.114375539656017, 5.2734118305956414, -3.6058686806642095, 1.5285692024382502, 6.3026324932606075, -5.057824608796767, 2.572270361808538, 5.79750757084, -1.0636451683517922, 2.258653968720335, 4.777647443593987, 0.7447810278799708, 0.5324057595842184, 7.675654318783433, -0.7819445874387431, 2.5822860846936115, 1.7349570681144217, 2.03384344323209, -2.6416054338841124, 5.506607496229924, 3.299700772231349, 1.0311254887108823, 1.7891622497195365, -2.8118042786551087, -3.3196172188783155, 5.7147503831555415, 6.83156653492333, -0.929662113974311, 4.8114270533214984, 4.9726810378773925, -0.9663267247627603, 7.376629042246921, 3.4412625316240297, 1.4686534581245543, 3.0564898779092737, -6.170539183934834, -0.60785290458398], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:53:07 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.516669619328 0.819089906213 0.791170486077 12.000000000000 Gh(C) -6.913542093492 0.951639558841 1.631206839882 12.000000000000 Gh(C) -7.653802231599 -3.280415702122 0.217967505025 12.000000000000 Gh(N) -8.717930930275 -1.074126945246 1.356939125863 14.003074004430 Gh(C) -5.287519899967 -3.388434891278 -0.640279732220 12.000000000000 Gh(H) -7.542284344576 2.539707986008 2.784322735979 1.007825032230 Gh(H) -1.344346870149 2.706546789119 -0.125618183794 1.007825032230 Gh(N) -2.601895706532 2.532824671095 1.318414314907 14.003074004430 Gh(N) -3.649300712123 -1.248657100176 -0.709187963351 14.003074004430 Gh(H) -3.264743208446 4.276311619603 1.832924656154 1.007825032230 Gh(H) -1.805232059648 -1.693272637878 -0.329466130052 1.007825032230 Gh(H) -4.451293046829 -5.152800208545 -1.352006886777 1.007825032230 Gh(H) -10.293626008583 -0.514968868947 0.375673551173 1.007825032230 Gh(H) -8.883061659314 -4.960655191068 0.147800924149 1.007825032230 N 2.025573768185 -2.350108890475 -1.465555427426 14.003074004430 C 3.532060472775 -4.210819707070 -0.187958639489 12.000000000000 H 1.320704319171 1.411365930217 -4.424041106792 1.007825032230 C 3.066627406282 4.391719756178 -2.686654221721 12.000000000000 C 3.046706090006 0.148827190257 -1.206280844587 12.000000000000 H 2.448450778485 5.743933888865 -4.114375539656 1.007825032230 C 5.273411830596 -3.605868680664 1.528569202438 12.000000000000 H 6.302632493261 -5.057824608797 2.572270361809 1.007825032230 N 5.797507570840 -1.063645168352 2.258653968720 14.003074004430 C 4.777647443594 0.744781027880 0.532405759584 12.000000000000 H 7.675654318783 -0.781944587439 2.582286084694 1.007825032230 N 1.734957068114 2.033843443232 -2.641605433884 14.003074004430 N 5.506607496230 3.299700772231 1.031125488711 14.003074004430 H 1.789162249720 -2.811804278655 -3.319617218878 1.007825032230 H 5.714750383156 6.831566534923 -0.929662113974 1.007825032230 C 4.811427053321 4.972681037877 -0.966326724763 12.000000000000 H 7.376629042247 3.441262531624 1.468653458125 1.007825032230 H 3.056489877909 -6.170539183935 -0.607852904584 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02674 B = 0.00910 C = 0.00767 [cm^-1] Rotational constants: A = 801.70516 B = 272.70930 C = 229.86122 [MHz] Nuclear repulsion = 519.461344280808703 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661861 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.476 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2535 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7593 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.112 [GiB]. Minimum eigenvalue in the overlap matrix is 9.1574684655E-04. Reciprocal condition number of the overlap matrix is 1.6066436667E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.20783631903038 -4.52208e+02 0.00000e+00 @DF-RKS iter 1: -451.88429442243830 3.23542e-01 3.16988e-03 DIIS/ADIIS @DF-RKS iter 2: -451.68045041303719 2.03844e-01 3.85922e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40490278734114 -7.24452e-01 3.74093e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40986550054794 -4.96271e-03 1.82274e-04 DIIS/ADIIS @DF-RKS iter 5: -452.41130852706306 -1.44303e-03 5.65523e-05 DIIS @DF-RKS iter 6: -452.41138547576480 -7.69487e-05 3.93698e-05 DIIS @DF-RKS iter 7: -452.41146766218912 -8.21864e-05 3.64784e-06 DIIS @DF-RKS iter 8: -452.41146815288448 -4.90695e-07 1.89289e-06 DIIS @DF-RKS iter 9: -452.41146831876188 -1.65877e-07 3.65203e-07 DIIS @DF-RKS iter 10: -452.41146832358874 -4.82686e-09 2.03719e-07 DIIS @DF-RKS iter 11: -452.41146832561310 -2.02436e-09 5.25297e-08 DIIS @DF-RKS iter 12: -452.41146832576482 -1.51715e-10 1.17551e-08 DIIS @DF-RKS iter 13: -452.41146832577175 -6.93490e-12 5.42971e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000115234 ; deviation = 1.152e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.342064 2A -14.341968 3A -14.341277 4A -14.341085 5A -10.228366 6A -10.225956 7A -10.207704 8A -10.206273 9A -10.205957 10A -10.205130 11A -0.978417 12A -0.925109 13A -0.920921 14A -0.871673 15A -0.760984 16A -0.708657 17A -0.694551 18A -0.633738 19A -0.559484 20A -0.549954 21A -0.524382 22A -0.513689 23A -0.481663 24A -0.477420 25A -0.448937 26A -0.440321 27A -0.420616 28A -0.411056 29A -0.366628 30A -0.359766 31A -0.353259 32A -0.341030 33A -0.289863 34A -0.263708 35A -0.182228 36A -0.134667 Virtual: 37A 0.009204 38A 0.036732 39A 0.048184 40A 0.056694 41A 0.060257 42A 0.081335 43A 0.094137 44A 0.102149 45A 0.116729 46A 0.119159 47A 0.123029 48A 0.128452 49A 0.141556 50A 0.159761 51A 0.176402 52A 0.186451 53A 0.202434 54A 0.216185 55A 0.227072 56A 0.231498 57A 0.239586 58A 0.267635 59A 0.284524 60A 0.294269 61A 0.301958 62A 0.305981 63A 0.334382 64A 0.340506 65A 0.372799 66A 0.383751 67A 0.397988 68A 0.403690 69A 0.408970 70A 0.418754 71A 0.434427 72A 0.438135 73A 0.458040 74A 0.462052 75A 0.473502 76A 0.476920 77A 0.491120 78A 0.494753 79A 0.507584 80A 0.511950 81A 0.521246 82A 0.535119 83A 0.541670 84A 0.552660 85A 0.554743 86A 0.557840 87A 0.575396 88A 0.579288 89A 0.587157 90A 0.590600 91A 0.616084 92A 0.624682 93A 0.630548 94A 0.638077 95A 0.651355 96A 0.654615 97A 0.666517 98A 0.672081 99A 0.682647 100A 0.689062 101A 0.699204 102A 0.715323 103A 0.724310 104A 0.731572 105A 0.752331 106A 0.755841 107A 0.760592 108A 0.766773 109A 0.772693 110A 0.798353 111A 0.803691 112A 0.812426 113A 0.837871 114A 0.848224 115A 0.860112 116A 0.866641 117A 0.891916 118A 0.899244 119A 0.918788 120A 0.932507 121A 0.942171 122A 0.965889 123A 0.971394 124A 0.988027 125A 0.996852 126A 1.004958 127A 1.011726 128A 1.016768 129A 1.032377 130A 1.038763 131A 1.047437 132A 1.052571 133A 1.061701 134A 1.070489 135A 1.080259 136A 1.091581 137A 1.135113 138A 1.146339 139A 1.148089 140A 1.173059 141A 1.266763 142A 1.273999 143A 1.319061 144A 1.329506 145A 1.332563 146A 1.393601 147A 1.411243 148A 1.414091 149A 1.421675 150A 1.425566 151A 1.435124 152A 1.449481 153A 1.494319 154A 1.497400 155A 1.539498 156A 1.561686 157A 1.567851 158A 1.572235 159A 1.582649 160A 1.604361 161A 1.615521 162A 1.617499 163A 1.628654 164A 1.629720 165A 1.636652 166A 1.650577 167A 1.659687 168A 1.675855 169A 1.679789 170A 1.695998 171A 1.706618 172A 1.710855 173A 1.729428 174A 1.736589 175A 1.741864 176A 1.756593 177A 1.766369 178A 1.772729 179A 1.778653 180A 1.795110 181A 1.809360 182A 1.826062 183A 1.834013 184A 1.839788 185A 1.857149 186A 1.864304 187A 1.892834 188A 1.915765 189A 1.937503 190A 1.944284 191A 1.947100 192A 1.951702 193A 1.958783 194A 1.963727 195A 1.973889 196A 1.980965 197A 1.993072 198A 2.000984 199A 2.013037 200A 2.040314 201A 2.044691 202A 2.056185 203A 2.069463 204A 2.086290 205A 2.094748 206A 2.101796 207A 2.112318 208A 2.115088 209A 2.131476 210A 2.139229 211A 2.150755 212A 2.169132 213A 2.179248 214A 2.193670 215A 2.208996 216A 2.226181 217A 2.232892 218A 2.244946 219A 2.257241 220A 2.267993 221A 2.288276 222A 2.307616 223A 2.321358 224A 2.345370 225A 2.357136 226A 2.358933 227A 2.369958 228A 2.385097 229A 2.393787 230A 2.398447 231A 2.407335 232A 2.421758 233A 2.433986 234A 2.443526 235A 2.454596 236A 2.465569 237A 2.508890 238A 2.519973 239A 2.531212 240A 2.538058 241A 2.541818 242A 2.570063 243A 2.577703 244A 2.599360 245A 2.609815 246A 2.621721 247A 2.632586 248A 2.638034 249A 2.668624 250A 2.674615 251A 2.696212 252A 2.719535 253A 2.725798 254A 2.749037 255A 2.756426 256A 2.787031 257A 2.789971 258A 2.839042 259A 2.868736 260A 2.881743 261A 2.896148 262A 2.909645 263A 2.930925 264A 2.942801 265A 2.956151 266A 2.963842 267A 3.004745 268A 3.020044 269A 3.078214 270A 3.099754 271A 3.195113 272A 3.234863 273A 3.245603 274A 3.312462 275A 3.359660 276A 3.379497 277A 3.385342 278A 3.604427 279A 3.627981 280A 3.635601 281A 3.688035 282A 3.696376 283A 3.720389 284A 3.729307 285A 3.808552 286A 3.870301 287A 3.899485 288A 4.049256 289A 4.098178 290A 4.165035 291A 4.299161 292A 4.342118 293A 4.418618 294A 4.468916 295A 4.631557 296A 4.732379 297A 4.787366 298A 4.826757 299A 5.155919 300A 5.439618 301A 5.522606 302A 5.707213 303A 5.763141 304A 5.856231 305A 5.988985 306A 6.001836 307A 18.103918 308A 18.147414 309A 18.601891 310A 18.703525 311A 25.237277 312A 25.319432 313A 25.354598 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41146832577175 => Energetics <= Nuclear Repulsion Energy = 519.4613442808087029 One-Electron Energy = -1642.4161828750511631 Two-Electron Energy = 721.7466926027450427 DFT Exchange-Correlation Energy = -51.1914333142742635 Empirical Dispersion Energy = -0.0118890200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4114683257718070 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.0403172 288.1842766 1.1439593 Dipole Y : -30.8826808 30.6924711 -0.1902097 Dipole Z : 29.5469767 -30.4114816 -0.8645049 Magnitude : 1.4464409 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:53:22 2023 Module time: user time = 157.44 seconds = 2.62 minutes system time = 3.33 seconds = 0.06 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 13128.49 seconds = 218.81 minutes system time = 279.99 seconds = 4.67 minutes total time = 1308 seconds = 21.80 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:53:22 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.516669619328 0.819089906213 0.791170486077 12.000000000000 Gh(C) -6.913542093492 0.951639558841 1.631206839882 12.000000000000 Gh(C) -7.653802231599 -3.280415702122 0.217967505025 12.000000000000 Gh(N) -8.717930930275 -1.074126945246 1.356939125863 14.003074004430 Gh(C) -5.287519899967 -3.388434891278 -0.640279732220 12.000000000000 Gh(H) -7.542284344576 2.539707986008 2.784322735979 1.007825032230 Gh(H) -1.344346870149 2.706546789119 -0.125618183794 1.007825032230 Gh(N) -2.601895706532 2.532824671095 1.318414314907 14.003074004430 Gh(N) -3.649300712123 -1.248657100176 -0.709187963351 14.003074004430 Gh(H) -3.264743208446 4.276311619603 1.832924656154 1.007825032230 Gh(H) -1.805232059648 -1.693272637878 -0.329466130052 1.007825032230 Gh(H) -4.451293046829 -5.152800208545 -1.352006886777 1.007825032230 Gh(H) -10.293626008583 -0.514968868947 0.375673551173 1.007825032230 Gh(H) -8.883061659314 -4.960655191068 0.147800924149 1.007825032230 N 2.025573768185 -2.350108890475 -1.465555427426 14.003074004430 C 3.532060472775 -4.210819707070 -0.187958639489 12.000000000000 H 1.320704319171 1.411365930217 -4.424041106792 1.007825032230 C 3.066627406282 4.391719756178 -2.686654221721 12.000000000000 C 3.046706090006 0.148827190257 -1.206280844587 12.000000000000 H 2.448450778485 5.743933888865 -4.114375539656 1.007825032230 C 5.273411830596 -3.605868680664 1.528569202438 12.000000000000 H 6.302632493261 -5.057824608797 2.572270361809 1.007825032230 N 5.797507570840 -1.063645168352 2.258653968720 14.003074004430 C 4.777647443594 0.744781027880 0.532405759584 12.000000000000 H 7.675654318783 -0.781944587439 2.582286084694 1.007825032230 N 1.734957068114 2.033843443232 -2.641605433884 14.003074004430 N 5.506607496230 3.299700772231 1.031125488711 14.003074004430 H 1.789162249720 -2.811804278655 -3.319617218878 1.007825032230 H 5.714750383156 6.831566534923 -0.929662113974 1.007825032230 C 4.811427053321 4.972681037877 -0.966326724763 12.000000000000 H 7.376629042247 3.441262531624 1.468653458125 1.007825032230 H 3.056489877909 -6.170539183935 -0.607852904584 1.007825032230 Nuclear repulsion = 519.461344280808703 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661861 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000090227345 0.000037714365 -0.000078650967 2 -0.000022137261 0.000000468859 0.000027185415 3 -0.000018519254 -0.000004433244 0.000008837729 4 0.000004941520 -0.000001260129 -0.000001371770 5 -0.000042007200 0.000011793107 -0.000008970090 6 0.000002066867 0.000001569630 -0.000000600250 7 -0.000187383828 0.000271560202 0.000513707154 8 -0.000120373591 -0.000094475691 0.000168202623 9 -0.000199758692 0.000017225921 -0.000082571368 10 -0.000046147456 0.000003979462 0.000024746966 11 -0.000349348288 0.000053751101 0.000906507904 12 -0.000076383509 -0.000034975509 0.000014350109 13 -0.000000345300 -0.000000186334 0.000000093970 14 -0.000000289327 0.000000154796 0.000000049510 15 -0.005262271727 -0.000217919971 -0.008734488031 16 0.008495559241 -0.002458079987 0.008159602975 17 -0.001317612824 -0.000176631557 -0.000642517703 18 0.008392935047 0.005921260418 0.005435870681 19 0.009073228514 0.003575485556 0.006949872627 20 -0.000387443670 0.000142936918 -0.001062647842 21 -0.007231564318 -0.002945823565 -0.007139094669 22 0.001123515483 -0.000503471800 0.000303482891 23 0.006109142771 0.003118707040 0.002727335199 24 -0.008756464882 -0.002345048542 -0.006900162114 25 -0.002874836898 -0.000177881445 0.001209966813 26 -0.002797750304 -0.003127128497 -0.002052521972 27 0.006418308673 -0.000011985294 0.002990527291 28 0.000028624087 0.000933845954 0.003904550019 29 0.001707337152 0.002137803835 0.000082346469 30 -0.008754155619 -0.004564761578 -0.006742295850 31 -0.002664855723 0.000380566678 0.000747084591 32 -0.000154858181 0.000000450944 -0.000699919368 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:53:30 2023 Module time: user time = 73.87 seconds = 1.23 minutes system time = 1.65 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 13203.01 seconds = 220.05 minutes system time = 281.66 seconds = 4.69 minutes total time = 1316 seconds = 21.93 minutes Psi4 stopped on: Monday, 04 September 2023 02:53PM Psi4 wall time for execution: 0:00:23.51 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.268568684254 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.282560201634 -0.013991517381 -8.779809708878 -0.013991517381 -8.779809708878 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.51666962 0.81908991 0.79117049 6.000000 12.000000 -6.91354209 0.95163956 1.63120684 6.000000 12.000000 -7.65380223 -3.28041570 0.21796751 7.000000 14.003074 -8.71793093 -1.07412695 1.35693913 6.000000 12.000000 -5.28751990 -3.38843489 -0.64027973 1.000000 1.007825 -7.54228434 2.53970799 2.78432274 1.000000 1.007825 -1.34434687 2.70654679 -0.12561818 7.000000 14.003074 -2.60189571 2.53282467 1.31841431 7.000000 14.003074 -3.64930071 -1.24865710 -0.70918796 1.000000 1.007825 -3.26474321 4.27631162 1.83292466 1.000000 1.007825 -1.80523206 -1.69327264 -0.32946613 1.000000 1.007825 -4.45129305 -5.15280021 -1.35200689 1.000000 1.007825 -10.29362601 -0.51496887 0.37567355 1.000000 1.007825 -8.88306166 -4.96065519 0.14780092 7.000000 14.003074 2.02557377 -2.35010889 -1.46555543 6.000000 12.000000 3.53206047 -4.21081971 -0.18795864 1.000000 1.007825 1.32070432 1.41136593 -4.42404111 6.000000 12.000000 3.06662741 4.39171976 -2.68665422 6.000000 12.000000 3.04670609 0.14882719 -1.20628084 1.000000 1.007825 2.44845078 5.74393389 -4.11437554 6.000000 12.000000 5.27341183 -3.60586868 1.52856920 1.000000 1.007825 6.30263249 -5.05782461 2.57227036 7.000000 14.003074 5.79750757 -1.06364517 2.25865397 6.000000 12.000000 4.77764744 0.74478103 0.53240576 1.000000 1.007825 7.67565432 -0.78194459 2.58228608 7.000000 14.003074 1.73495707 2.03384344 -2.64160543 7.000000 14.003074 5.50660750 3.29970077 1.03112549 1.000000 1.007825 1.78916225 -2.81180428 -3.31961722 1.000000 1.007825 5.71475038 6.83156653 -0.92966211 6.000000 12.000000 4.81142705 4.97268104 -0.96632672 1.000000 1.007825 7.37662904 3.44126253 1.46865346 1.000000 1.007825 3.05648988 -6.17053918 -0.60785290 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.516670 -2.390119 Y(1) = 0.819090 0.433444 Z(1) = 0.791170 0.418669 X(2) = -6.913542 -3.658489 Y(2) = 0.951640 0.503586 Z(2) = 1.631207 0.863197 X(3) = -7.653802 -4.050218 Y(3) = -3.280416 -1.735921 Z(3) = 0.217968 0.115343 X(4) = -8.717931 -4.613330 Y(4) = -1.074127 -0.568404 Z(4) = 1.356939 0.718061 X(5) = -5.287520 -2.798035 Y(5) = -3.388435 -1.793083 Z(5) = -0.640280 -0.338821 X(6) = -7.542284 -3.991205 Y(6) = 2.539708 1.343956 Z(6) = 2.784323 1.473400 X(7) = -1.344347 -0.711398 Y(7) = 2.706547 1.432243 Z(7) = -0.125618 -0.066474 X(8) = -2.601896 -1.376864 Y(8) = 2.532825 1.340313 Z(8) = 1.318414 0.697675 X(9) = -3.649301 -1.931127 Y(9) = -1.248657 -0.660761 Z(9) = -0.709188 -0.375286 X(10) = -3.264743 -1.727628 Y(10) = 4.276312 2.262927 Z(10) = 1.832925 0.969942 X(11) = -1.805232 -0.955288 Y(11) = -1.693273 -0.896041 Z(11) = -0.329466 -0.174346 X(12) = -4.451293 -2.355523 Y(12) = -5.152800 -2.726744 Z(12) = -1.352007 -0.715451 X(13) = -10.293626 -5.447152 Y(13) = -0.514969 -0.272510 Z(13) = 0.375674 0.198798 X(14) = -8.883062 -4.700714 Y(14) = -4.960655 -2.625066 Z(14) = 0.147801 0.078213 X(15) = 2.025574 1.071887 Y(15) = -2.350109 -1.243624 Z(15) = -1.465555 -0.775539 X(16) = 3.532060 1.869086 Y(16) = -4.210820 -2.228270 Z(16) = -0.187959 -0.099463 X(17) = 1.320704 0.698887 Y(17) = 1.411366 0.746863 Z(17) = -4.424041 -2.341102 X(18) = 3.066627 1.622789 Y(18) = 4.391720 2.323998 Z(18) = -2.686654 -1.421716 X(19) = 3.046706 1.612247 Y(19) = 0.148827 0.078756 Z(19) = -1.206281 -0.638336 X(20) = 2.448451 1.295664 Y(20) = 5.743934 3.039559 Z(20) = -4.114376 -2.177234 X(21) = 5.273412 2.790569 Y(21) = -3.605869 -1.908144 Z(21) = 1.528569 0.808884 X(22) = 6.302632 3.335209 Y(22) = -5.057825 -2.676486 Z(22) = 2.572270 1.361187 X(23) = 5.797508 3.067909 Y(23) = -1.063645 -0.562857 Z(23) = 2.258654 1.195228 X(24) = 4.777647 2.528222 Y(24) = 0.744781 0.394121 Z(24) = 0.532406 0.281737 X(25) = 7.675654 4.061781 Y(25) = -0.781945 -0.413787 Z(25) = 2.582286 1.366487 X(26) = 1.734957 0.918100 Y(26) = 2.033843 1.076264 Z(26) = -2.641605 -1.397877 X(27) = 5.506607 2.913971 Y(27) = 3.299701 1.746126 Z(27) = 1.031125 0.545648 X(28) = 1.789162 0.946784 Y(28) = -2.811804 -1.487943 Z(28) = -3.319617 -1.756666 X(29) = 5.714750 3.024116 Y(29) = 6.831567 3.615109 Z(29) = -0.929662 -0.491956 X(30) = 4.811427 2.546098 Y(30) = 4.972681 2.631429 Z(30) = -0.966327 -0.511358 X(31) = 7.376629 3.903544 Y(31) = 3.441263 1.821038 Z(31) = 1.468653 0.777178 X(32) = 3.056490 1.617425 Y(32) = -6.170539 -3.265309 Z(32) = -0.607853 -0.321662 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.39012 0.00209 -0.00134 -2.39146 Y(1) 0.43344 -0.05869 -0.00523 0.42821 Z(1) 0.41867 -0.06957 0.00013 0.41880 X(2) -3.65849 -0.03744 0.00060 -3.65789 Y(2) 0.50359 0.00754 0.00295 0.50653 Z(2) 0.86320 0.01951 0.00065 0.86385 X(3) -4.05022 -0.11583 -0.00269 -4.05291 Y(3) -1.73592 -0.01861 -0.00046 -1.73638 Z(3) 0.11534 0.03863 0.00132 0.11666 X(4) -4.61333 0.00884 0.00051 -4.61282 Y(4) -0.56840 -0.05165 -0.00053 -0.56893 Z(4) 0.71806 -0.02734 -0.00102 0.71704 X(5) -2.79804 0.12351 0.00055 -2.79749 Y(5) -1.79308 -0.00913 -0.00123 -1.79431 Z(5) -0.33882 -0.04226 -0.00087 -0.33969 X(6) -3.99120 0.00292 0.00031 -3.99090 Y(6) 1.34396 0.00883 -0.00132 1.34264 Z(6) 1.47340 0.00111 -0.00115 1.47225 X(7) -0.71140 0.01754 -0.00098 -0.71238 Y(7) 1.43224 -0.00129 0.00100 1.43325 Z(7) -0.06647 -0.04190 -0.00195 -0.06843 X(8) -1.37686 -0.00173 -0.00141 -1.37828 Y(8) 1.34031 0.09465 0.00427 1.34458 Z(8) 0.69767 0.07490 0.00068 0.69836 X(9) -1.93113 -0.05548 -0.00209 -1.93322 Y(9) -0.66076 -0.00609 0.00258 -0.65818 Z(9) -0.37529 0.02395 0.00126 -0.37403 X(10) -1.72763 0.01611 0.00091 -1.72671 Y(10) 2.26293 -0.04709 -0.00327 2.25966 Z(10) 0.96994 0.00013 0.00190 0.97184 X(11) -0.95529 0.00008 -0.00014 -0.95543 Y(11) -0.89604 -0.00773 0.00023 -0.89581 Z(11) -0.17435 0.00113 0.00029 -0.17405 X(12) -2.35552 -0.02779 -0.00082 -2.35634 Y(12) -2.72674 0.03349 -0.00019 -2.72693 Z(12) -0.71545 0.01500 -0.00027 -0.71572 X(13) -5.44715 0.01336 0.00030 -5.44685 Y(13) -0.27251 0.00689 0.00057 -0.27194 Z(13) 0.19880 0.00419 -0.00056 0.19824 X(14) -4.70071 0.02790 0.00025 -4.70046 Y(14) -2.62507 0.04613 0.00014 -2.62493 Z(14) 0.07821 0.00593 0.00058 0.07880 X(15) 1.07189 0.03836 0.00274 1.07463 Y(15) -1.24362 -0.00293 0.00062 -1.24301 Z(15) -0.77554 0.06883 0.00161 -0.77393 X(16) 1.86909 -0.05707 -0.00135 1.86773 Y(16) -2.22827 0.00600 0.00032 -2.22795 Z(16) -0.09946 -0.05601 -0.00021 -0.09968 X(17) 0.69889 0.00727 0.00048 0.69937 Y(17) 0.74686 -0.00027 -0.00049 0.74638 Z(17) -2.34110 0.00041 -0.00175 -2.34285 X(18) 1.62279 -0.05672 -0.00128 1.62151 Y(18) 2.32400 -0.02834 -0.00008 2.32392 Z(18) -1.42172 -0.04825 -0.00034 -1.42206 X(19) 1.61225 -0.04669 -0.00257 1.60968 Y(19) 0.07876 -0.02899 -0.00074 0.07802 Z(19) -0.63834 -0.04610 -0.00046 -0.63880 X(20) 1.29566 0.00386 0.00000 1.29566 Y(20) 3.03956 -0.00273 0.00057 3.04013 Z(20) -2.17723 0.00792 -0.00032 -2.17755 X(21) 2.79057 0.05495 0.00056 2.79113 Y(21) -1.90814 0.02835 0.00064 -1.90750 Z(21) 0.80888 0.05804 0.00148 0.81037 X(22) 3.33521 -0.00993 -0.00017 3.33504 Y(22) -2.67649 0.00476 -0.00052 -2.67701 Z(22) 1.36119 -0.00330 0.00134 1.36252 X(23) 3.06791 -0.04965 -0.00081 3.06710 Y(23) -0.56286 -0.02378 -0.00027 -0.56312 Z(23) 1.19523 -0.03616 -0.00198 1.19325 X(24) 2.52822 0.07298 0.00116 2.52938 Y(24) 0.39412 0.01951 0.00070 0.39482 Z(24) 0.28174 0.06946 0.00292 0.28466 X(25) 4.06178 0.02112 0.00273 4.06451 Y(25) -0.41379 0.00200 0.00009 -0.41370 Z(25) 1.36649 -0.00664 -0.00055 1.36593 X(26) 0.91810 0.01557 0.00164 0.91974 Y(26) 1.07626 0.02730 0.00021 1.07647 Z(26) -1.39788 0.00088 -0.00032 -1.39820 X(27) 2.91397 -0.04787 -0.00066 2.91331 Y(27) 1.74613 -0.00243 -0.00068 1.74545 Z(27) 0.54565 -0.03791 -0.00155 0.54410 X(28) 0.94678 0.00399 0.00064 0.94742 Y(28) -1.48794 -0.00835 -0.00092 -1.48886 Z(28) -1.75667 -0.04068 -0.00324 -1.75991 X(29) 3.02412 -0.01405 -0.00021 3.02391 Y(29) 3.61511 -0.01814 0.00073 3.61584 Z(29) -0.49196 -0.00141 0.00062 -0.49134 X(30) 2.54610 0.06888 0.00110 2.54720 Y(30) 2.63143 0.03180 0.00109 2.63252 Z(30) -0.51136 0.06543 0.00154 -0.50982 X(31) 3.90354 0.01962 0.00232 3.90587 Y(31) 1.82104 -0.00192 0.00005 1.82108 Z(31) 0.77718 -0.00347 -0.00014 0.77704 X(32) 1.61742 0.00118 -0.00030 1.61713 Y(32) -3.26531 0.00099 -0.00082 -3.26613 Z(32) -0.32166 0.00550 0.00037 -0.32130 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 15 -773.28256020 -3.49e-04 1.50e-02 4.61e-03 o 9.89e-03 2.69e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3914563256 0.4282124277 0.4188010176 C -3.6578877000 0.5065317719 0.8638456597 C -4.0529104456 -1.7363807541 0.1166592805 N -4.6128161620 -0.5689345005 0.7170433156 C -2.7974885575 -1.7943131814 -0.3396936531 H -3.9908975145 1.3426384164 1.4722548078 H -0.7123787876 1.4332475956 -0.0684258313 N -1.3782767759 1.3445825574 0.6983568559 N -1.9332216372 -0.6581766910 -0.3740266297 H -1.7267149993 2.2596571639 0.9718413385 H -0.9554325049 -0.8958121459 -0.1740545126 H -2.3563435280 -2.7269343546 -0.7157208899 H -5.4468476398 -0.2719441272 0.1982353021 H -4.7004602939 -2.6249266250 0.0787950330 N 1.0746312233 -1.2430053696 -0.7739281462 C 1.8677336021 -2.2279492732 -0.0996771113 H 0.6993656496 0.7463776478 -2.3428486772 C 1.6215141125 2.3239154366 -1.4220584558 C 1.6096798020 0.0780156938 -0.6387961405 H 1.2956644507 3.0401301164 -2.1775517917 C 2.7911250425 -1.9075012698 0.8103653897 H 3.3350367947 -2.6770051286 1.3625241684 N 3.0670998309 -0.5631249750 1.1932472564 C 2.5293805194 0.3948215108 0.2846619346 H 4.0645067412 -0.4136982519 1.3659336456 N 0.9197387738 1.0764727999 -1.3982015649 N 2.9133097587 1.7454510047 0.5441026376 H 0.9474207110 -1.4888589464 -1.7599104010 H 3.0239076291 3.6158361635 -0.4913392358 C 2.5471983164 2.6325169471 -0.5098202444 H 3.9058658868 1.8210832208 0.7770363865 H 1.6171293166 -3.2661251168 -0.3212955063 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.391456325598 0.428212427727 0.418801017620 C -3.657887700031 0.506531771920 0.863845659655 C -4.052910445570 -1.736380754067 0.116659280519 N -4.612816161962 -0.568934500548 0.717043315562 C -2.797488557520 -1.794313181390 -0.339693653081 H -3.990897514461 1.342638416445 1.472254807783 H -0.712378787553 1.433247595632 -0.068425831254 N -1.378276775873 1.344582557352 0.698356855876 N -1.933221637174 -0.658176691034 -0.374026629706 H -1.726714999269 2.259657163935 0.971841338488 H -0.955432504944 -0.895812145897 -0.174054512563 H -2.356343527955 -2.726934354580 -0.715720889907 H -5.446847639767 -0.271944127236 0.198235302146 H -4.700460293866 -2.624926624978 0.078795032956 N 1.074631223259 -1.243005369616 -0.773928146217 C 1.867733602090 -2.227949273167 -0.099677111349 H 0.699365649570 0.746377647827 -2.342848677208 C 1.621514112470 2.323915436629 -1.422058455797 C 1.609679801958 0.078015693793 -0.638796140540 H 1.295664450659 3.040130116371 -2.177551791734 C 2.791125042488 -1.907501269800 0.810365389680 H 3.335036794716 -2.677005128565 1.362524168401 N 3.067099830948 -0.563124974991 1.193247256355 C 2.529380519377 0.394821510831 0.284661934622 H 4.064506741193 -0.413698251887 1.365933645575 N 0.919738773780 1.076472799864 -1.398201564938 N 2.913309758720 1.745451004692 0.544102637641 H 0.947420710998 -1.488858946358 -1.759910401020 H 3.023907629129 3.615836163542 -0.491339235775 C 2.547198316403 2.632516947084 -0.509820244404 H 3.905865886823 1.821083220771 0.777036386463 H 1.617129316600 -3.266125116792 -0.321295506263 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.519197496373719, 0.8092042119208976, 0.7914192243641643, -6.912405950740208, 0.957206322770791, 1.632431711413411, -7.65889075313441, -3.281284074702478, 0.22045409017314557, -8.716959213192842, -1.0751303893595174, 1.3550154865023432, -5.286487212815578, -3.390760496126811, -0.641927970878635, -7.541703297100724, 2.5372188925997357, 2.782158373599214, -1.3462008060610053, 2.7084454257152997, -0.1293060809762436, -2.6045656314780743, 2.5408927864637043, 1.3197031954422214, -3.653259434068642, -1.2437736882139792, -0.706807893771996, -3.263018445338652, 4.270133177266802, 1.8365139671405444, -1.805505765704015, -1.6928396156047576, -0.32891535964491264, -4.45284392533046, -5.153159092258126, -1.352516464193204, -10.293050286255113, -0.513899921901996, 0.3746104294540756, -8.882582618994837, -4.9603924206312975, 0.14890103233294916], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:53:31 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.519197496374 0.809204211921 0.791419224364 12.000000000000 C -6.912405950740 0.957206322771 1.632431711413 12.000000000000 C -7.658890753134 -3.281284074702 0.220454090173 12.000000000000 N -8.716959213193 -1.075130389360 1.355015486502 14.003074004430 C -5.286487212816 -3.390760496127 -0.641927970879 12.000000000000 H -7.541703297101 2.537218892600 2.782158373599 1.007825032230 H -1.346200806061 2.708445425715 -0.129306080976 1.007825032230 N -2.604565631478 2.540892786464 1.319703195442 14.003074004430 N -3.653259434069 -1.243773688214 -0.706807893772 14.003074004430 H -3.263018445339 4.270133177267 1.836513967141 1.007825032230 H -1.805505765704 -1.692839615605 -0.328915359645 1.007825032230 H -4.452843925330 -5.153159092258 -1.352516464193 1.007825032230 H -10.293050286255 -0.513899921902 0.374610429454 1.007825032230 H -8.882582618995 -4.960392420631 0.148901032333 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12259 B = 0.01661 C = 0.01474 [cm^-1] Rotational constants: A = 3675.19263 B = 498.06050 C = 441.80293 [MHz] Nuclear repulsion = 295.384181457819523 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295539 Total Blocks = 2211 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4787 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0289 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.913 [GiB]. Minimum eigenvalue in the overlap matrix is 1.3722161261E-03. Reciprocal condition number of the overlap matrix is 2.4560251365E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.50560202142071 -3.20506e+02 0.00000e+00 @DF-RKS iter 1: -320.40694672683702 9.86553e-02 7.04733e-03 DIIS/ADIIS @DF-RKS iter 2: -320.23382205350003 1.73125e-01 8.46249e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85729921275896 -6.23477e-01 7.93854e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85968391784974 -2.38471e-03 5.77544e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86238402306697 -2.70011e-03 1.67013e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86260771193315 -2.23689e-04 6.83244e-05 DIIS @DF-RKS iter 7: -320.86264679508776 -3.90832e-05 4.57965e-06 DIIS @DF-RKS iter 8: -320.86264692528005 -1.30192e-07 2.56932e-06 DIIS @DF-RKS iter 9: -320.86264697838664 -5.31066e-08 6.11949e-07 DIIS @DF-RKS iter 10: -320.86264698125183 -2.86519e-09 1.12992e-07 DIIS @DF-RKS iter 11: -320.86264698133971 -8.78799e-11 6.09936e-08 DIIS @DF-RKS iter 12: -320.86264698137052 -3.08091e-11 1.48755e-08 DIIS @DF-RKS iter 13: -320.86264698137148 -9.66338e-13 7.26418e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000095937 ; deviation = 9.594e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338069 2A -14.334733 3A -14.321008 4A -10.237048 5A -10.200801 6A -10.195779 7A -10.177780 8A -0.959188 9A -0.899341 10A -0.870507 11A -0.734810 12A -0.682597 13A -0.610239 14A -0.535291 15A -0.515920 16A -0.508330 17A -0.467320 18A -0.449909 19A -0.425838 20A -0.403095 21A -0.382599 22A -0.360095 23A -0.313244 24A -0.282410 25A -0.221248 26A -0.144931 Virtual: 27A 0.027867 28A 0.049269 29A 0.062520 30A 0.086836 31A 0.101783 32A 0.109122 33A 0.113954 34A 0.143497 35A 0.144743 36A 0.207015 37A 0.240886 38A 0.265795 39A 0.323219 40A 0.343129 41A 0.404607 42A 0.424927 43A 0.440426 44A 0.469787 45A 0.483754 46A 0.490873 47A 0.524317 48A 0.532770 49A 0.541330 50A 0.567408 51A 0.585779 52A 0.597175 53A 0.604235 54A 0.616548 55A 0.628833 56A 0.653890 57A 0.670956 58A 0.693082 59A 0.706938 60A 0.756843 61A 0.772626 62A 0.798162 63A 0.826109 64A 0.830617 65A 0.847736 66A 0.881386 67A 0.902256 68A 0.910026 69A 0.954034 70A 0.974652 71A 1.015869 72A 1.026462 73A 1.037610 74A 1.057868 75A 1.073352 76A 1.133707 77A 1.157717 78A 1.235712 79A 1.288312 80A 1.321875 81A 1.355935 82A 1.396038 83A 1.431610 84A 1.452419 85A 1.461050 86A 1.494617 87A 1.532988 88A 1.549785 89A 1.569054 90A 1.583791 91A 1.606721 92A 1.633546 93A 1.655228 94A 1.659928 95A 1.697583 96A 1.730711 97A 1.743697 98A 1.749665 99A 1.795127 100A 1.811004 101A 1.835497 102A 1.872647 103A 1.934758 104A 1.943382 105A 1.970727 106A 1.998320 107A 2.011105 108A 2.036051 109A 2.053424 110A 2.082225 111A 2.088006 112A 2.133207 113A 2.166081 114A 2.230354 115A 2.306089 116A 2.357706 117A 2.396197 118A 2.435618 119A 2.508748 120A 2.520298 121A 2.567153 122A 2.577477 123A 2.608789 124A 2.634681 125A 2.686601 126A 2.703565 127A 2.781038 128A 2.814280 129A 2.843814 130A 2.923189 131A 2.969375 132A 3.167437 133A 3.365537 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86264698137148 => Energetics <= Nuclear Repulsion Energy = 295.3841814578195226 One-Electron Energy = -1019.1066872477376819 Two-Electron Energy = 439.3631552674936529 DFT Exchange-Correlation Energy = -36.4957752389470045 Empirical Dispersion Energy = -0.0075212200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8626469813714834 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.1217543 -288.6702836 0.4514707 Dipole Y : 31.1166031 -30.6843768 0.4322263 Dipole Z : -29.5326740 29.1210837 -0.4115903 Magnitude : 0.7483661 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:53:35 2023 Module time: user time = 39.03 seconds = 0.65 minutes system time = 0.47 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 13247.37 seconds = 220.79 minutes system time = 282.32 seconds = 4.71 minutes total time = 1321 seconds = 22.02 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:53:35 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.519197496374 0.809204211921 0.791419224364 12.000000000000 C -6.912405950740 0.957206322771 1.632431711413 12.000000000000 C -7.658890753134 -3.281284074702 0.220454090173 12.000000000000 N -8.716959213193 -1.075130389360 1.355015486502 14.003074004430 C -5.286487212816 -3.390760496127 -0.641927970879 12.000000000000 H -7.541703297101 2.537218892600 2.782158373599 1.007825032230 H -1.346200806061 2.708445425715 -0.129306080976 1.007825032230 N -2.604565631478 2.540892786464 1.319703195442 14.003074004430 N -3.653259434069 -1.243773688214 -0.706807893772 14.003074004430 H -3.263018445339 4.270133177267 1.836513967141 1.007825032230 H -1.805505765704 -1.692839615605 -0.328915359645 1.007825032230 H -4.452843925330 -5.153159092258 -1.352516464193 1.007825032230 H -10.293050286255 -0.513899921902 0.374610429454 1.007825032230 H -8.882582618995 -4.960392420631 0.148901032333 1.007825032230 Nuclear repulsion = 295.384181457819523 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295539 Total Blocks = 2211 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000147005906 0.001403866158 0.005556455653 2 0.005019038982 0.005838391067 0.000003360648 3 0.007053807924 0.000513211386 -0.002996152055 4 -0.002004505605 0.003124759506 0.003275375991 5 -0.008537750328 0.004457340113 0.003672369880 6 0.000280943641 -0.003417076467 -0.000840200668 7 0.002848682616 -0.002672099328 0.001922280873 8 -0.006270316300 -0.002210092892 -0.004737267775 9 -0.001262019840 0.003339314143 0.000882698378 10 -0.000740798040 -0.000248759876 -0.000401978747 11 0.005137242974 -0.000322853021 -0.002814911509 12 0.003161158767 -0.004037617615 -0.001276543904 13 -0.001789230261 -0.000807466688 -0.001627886727 14 -0.002742587130 -0.004946653881 -0.000609008963 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:53:36 2023 Module time: user time = 12.91 seconds = 0.22 minutes system time = 0.26 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 13260.58 seconds = 221.01 minutes system time = 282.60 seconds = 4.71 minutes total time = 1322 seconds = 22.03 minutes Psi4 stopped on: Monday, 04 September 2023 02:53PM Psi4 wall time for execution: 0:00:04.98 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0307586978243863, -2.348939721047956, -1.4625122371328485, 3.5295049832649292, -4.2102139476984295, -0.1883624414255417, 1.3216095392397857, 1.4104493405556648, -4.42734235331464, 3.0642175811332772, 4.391563713952387, -2.6873010158485378, 3.0418539753813088, 0.147428294756259, -1.207149755619485, 2.4484509622364308, 5.745013305697269, -4.114976510377379, 5.27446191220863, -3.6046549838851316, 1.5313686480452204, 6.302306160337664, -5.058806529434308, 2.5747975175957394, 5.7959786799300534, -1.064151977137727, 2.254910514465582, 4.779836448691065, 0.746104523910991, 0.5379330947788573, 7.680804575931858, -0.7817763946466737, 2.5812404956846744, 1.7380543894081875, 2.0342387732469946, -2.64221802591949, 5.505357562605157, 3.298424364272906, 1.0282049692814788, 1.790365669372727, -2.8135356480534566, -3.325748663272484, 5.7143572477359585, 6.8329400636205655, -0.9284965903070338, 4.813507205229065, 4.974736050614757, -0.9634206351367375, 7.3810168088637, 3.441348538923428, 1.4683859599309528, 3.05593151782348, -6.172081962215417, -0.6071605121779563], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:53:36 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.030758697824 -2.348939721048 -1.462512237133 14.003074004430 C 3.529504983265 -4.210213947698 -0.188362441426 12.000000000000 H 1.321609539240 1.410449340556 -4.427342353315 1.007825032230 C 3.064217581133 4.391563713952 -2.687301015849 12.000000000000 C 3.041853975381 0.147428294756 -1.207149755619 12.000000000000 H 2.448450962236 5.745013305697 -4.114976510377 1.007825032230 C 5.274461912209 -3.604654983885 1.531368648045 12.000000000000 H 6.302306160338 -5.058806529434 2.574797517596 1.007825032230 N 5.795978679930 -1.064151977138 2.254910514466 14.003074004430 C 4.779836448691 0.746104523911 0.537933094779 12.000000000000 H 7.680804575932 -0.781776394647 2.581240495685 1.007825032230 N 1.738054389408 2.034238773247 -2.642218025919 14.003074004430 N 5.505357562605 3.298424364273 1.028204969281 14.003074004430 H 1.790365669373 -2.813535648053 -3.325748663272 1.007825032230 H 5.714357247736 6.832940063621 -0.928496590307 1.007825032230 C 4.813507205229 4.974736050615 -0.963420635137 12.000000000000 H 7.381016808864 3.441348538923 1.468385959931 1.007825032230 H 3.055931517823 -6.172081962215 -0.607160512178 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03458 B = 0.02114 C = 0.01529 [cm^-1] Rotational constants: A = 1036.63511 B = 633.85071 C = 458.52296 [MHz] Nuclear repulsion = 519.501040588986825 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375906 Total Blocks = 2760 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.170 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4269 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6420 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.418 [GiB]. Minimum eigenvalue in the overlap matrix is 9.6112963839E-04. Reciprocal condition number of the overlap matrix is 1.7145937288E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.21223294375528 -4.52212e+02 0.00000e+00 @DF-RKS iter 1: -451.87915965241910 3.33073e-01 5.51933e-03 DIIS/ADIIS @DF-RKS iter 2: -451.68795644167403 1.91203e-01 6.65334e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40015772258943 -7.12201e-01 6.30628e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40503304000259 -4.87532e-03 2.92084e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40632702415644 -1.29398e-03 7.25497e-05 DIIS @DF-RKS iter 6: -452.40639994457132 -7.29204e-05 2.12744e-05 DIIS @DF-RKS iter 7: -452.40640532863233 -5.38406e-06 1.11354e-05 DIIS @DF-RKS iter 8: -452.40640734732068 -2.01869e-06 3.60248e-06 DIIS @DF-RKS iter 9: -452.40640756034003 -2.13019e-07 6.70045e-07 DIIS @DF-RKS iter 10: -452.40640756771154 -7.37151e-09 2.34481e-07 DIIS @DF-RKS iter 11: -452.40640756841316 -7.01618e-10 1.57356e-07 DIIS @DF-RKS iter 12: -452.40640756882902 -4.15866e-10 2.90935e-08 DIIS @DF-RKS iter 13: -452.40640756884085 -1.18234e-11 1.47027e-08 DIIS @DF-RKS iter 14: -452.40640756884380 -2.95586e-12 5.16760e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999559296 ; deviation = -4.407e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339531 2A -14.338479 3A -14.337892 4A -14.337373 5A -10.225601 6A -10.224151 7A -10.205697 8A -10.204616 9A -10.204373 10A -10.203732 11A -0.976303 12A -0.922940 13A -0.918840 14A -0.869377 15A -0.758658 16A -0.705813 17A -0.690516 18A -0.632502 19A -0.557002 20A -0.548268 21A -0.522695 22A -0.510549 23A -0.478594 24A -0.474866 25A -0.447186 26A -0.438145 27A -0.419428 28A -0.408648 29A -0.363440 30A -0.358998 31A -0.350997 32A -0.339018 33A -0.287665 34A -0.261198 35A -0.179147 36A -0.129555 Virtual: 37A 0.010346 38A 0.040706 39A 0.050122 40A 0.058334 41A 0.063220 42A 0.095519 43A 0.105998 44A 0.121183 45A 0.123795 46A 0.128800 47A 0.160483 48A 0.178319 49A 0.220390 50A 0.230359 51A 0.237147 52A 0.293662 53A 0.294904 54A 0.335313 55A 0.372924 56A 0.397601 57A 0.420270 58A 0.433498 59A 0.460774 60A 0.462791 61A 0.465094 62A 0.481960 63A 0.488935 64A 0.491997 65A 0.510497 66A 0.544182 67A 0.551268 68A 0.559038 69A 0.563856 70A 0.577471 71A 0.578559 72A 0.583778 73A 0.597291 74A 0.630217 75A 0.639773 76A 0.644490 77A 0.656210 78A 0.670580 79A 0.676398 80A 0.695274 81A 0.738944 82A 0.739667 83A 0.760864 84A 0.767567 85A 0.773777 86A 0.824904 87A 0.839554 88A 0.849529 89A 0.888588 90A 0.891857 91A 0.933835 92A 0.943187 93A 0.976404 94A 0.986159 95A 1.009679 96A 1.013448 97A 1.029920 98A 1.035651 99A 1.042167 100A 1.054760 101A 1.059407 102A 1.078633 103A 1.124324 104A 1.145137 105A 1.171028 106A 1.259878 107A 1.270786 108A 1.323712 109A 1.330474 110A 1.344894 111A 1.402824 112A 1.414824 113A 1.416904 114A 1.425156 115A 1.448315 116A 1.491965 117A 1.503930 118A 1.542640 119A 1.564107 120A 1.569252 121A 1.580506 122A 1.581067 123A 1.617070 124A 1.627282 125A 1.631144 126A 1.631562 127A 1.632260 128A 1.659043 129A 1.684267 130A 1.697134 131A 1.710566 132A 1.735043 133A 1.765830 134A 1.776009 135A 1.821585 136A 1.831194 137A 1.843696 138A 1.845468 139A 1.912291 140A 1.937395 141A 1.944887 142A 1.955506 143A 1.974248 144A 1.978152 145A 1.986394 146A 2.031026 147A 2.058113 148A 2.062623 149A 2.094563 150A 2.115719 151A 2.128650 152A 2.176662 153A 2.205012 154A 2.221201 155A 2.264371 156A 2.349929 157A 2.368475 158A 2.376572 159A 2.408517 160A 2.429055 161A 2.440911 162A 2.457521 163A 2.528735 164A 2.536635 165A 2.553891 166A 2.588814 167A 2.613710 168A 2.621280 169A 2.685268 170A 2.711306 171A 2.718117 172A 2.751723 173A 2.867968 174A 2.898020 175A 2.906355 176A 2.923379 177A 2.937826 178A 2.997017 179A 3.364742 180A 3.384940 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40640756884380 => Energetics <= Nuclear Repulsion Energy = 519.5010405889868252 One-Electron Energy = -1642.6550142594562658 Two-Electron Energy = 721.9568539212145879 DFT Exchange-Correlation Energy = -51.1973995895889047 Empirical Dispersion Energy = -0.0118882300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4064075688437470 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.2233446 288.2061804 0.9828358 Dipole Y : -30.9120936 30.7103327 -0.2017609 Dipole Z : 29.5289415 -30.3921967 -0.8632553 Magnitude : 1.3235873 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:53:42 2023 Module time: user time = 63.68 seconds = 1.06 minutes system time = 0.81 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 13325.26 seconds = 222.09 minutes system time = 283.45 seconds = 4.72 minutes total time = 1328 seconds = 22.13 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:53:42 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.030758697824 -2.348939721048 -1.462512237133 14.003074004430 C 3.529504983265 -4.210213947698 -0.188362441426 12.000000000000 H 1.321609539240 1.410449340556 -4.427342353315 1.007825032230 C 3.064217581133 4.391563713952 -2.687301015849 12.000000000000 C 3.041853975381 0.147428294756 -1.207149755619 12.000000000000 H 2.448450962236 5.745013305697 -4.114976510377 1.007825032230 C 5.274461912209 -3.604654983885 1.531368648045 12.000000000000 H 6.302306160338 -5.058806529434 2.574797517596 1.007825032230 N 5.795978679930 -1.064151977138 2.254910514466 14.003074004430 C 4.779836448691 0.746104523911 0.537933094779 12.000000000000 H 7.680804575932 -0.781776394647 2.581240495685 1.007825032230 N 1.738054389408 2.034238773247 -2.642218025919 14.003074004430 N 5.505357562605 3.298424364273 1.028204969281 14.003074004430 H 1.790365669373 -2.813535648053 -3.325748663272 1.007825032230 H 5.714357247736 6.832940063621 -0.928496590307 1.007825032230 C 4.813507205229 4.974736050615 -0.963420635137 12.000000000000 H 7.381016808864 3.441348538923 1.468385959931 1.007825032230 H 3.055931517823 -6.172081962215 -0.607160512178 1.007825032230 Nuclear repulsion = 519.501040588986825 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375906 Total Blocks = 2760 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002400860885 0.002252662292 -0.002429532449 2 0.005718133930 -0.002611540224 0.005789697321 3 -0.002042224913 -0.000550337835 -0.001426312684 4 0.005723549252 0.004975822601 0.002872723310 5 0.004002210162 0.000956314442 0.001239565418 6 -0.000319853835 0.000218788893 -0.000991113350 7 -0.004939654937 -0.000719500925 -0.004535394867 8 0.001237728565 -0.000862441777 0.000220316545 9 0.001157381280 0.002257184380 -0.001205178849 10 -0.002888581403 -0.000463264908 0.000292933077 11 -0.000203593783 0.000210114845 0.001768917746 12 -0.001387848099 -0.002383201230 0.001265686794 13 0.001802894978 -0.001876239522 -0.000456594956 14 -0.000982708922 0.000021700041 0.000323306143 15 0.001392500959 0.001657099342 -0.000163645181 16 -0.005382918342 -0.003300572676 -0.003295055643 17 -0.000340783745 0.000643265253 0.001401951757 18 -0.000135742330 -0.000448874446 -0.000676104687 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:53:44 2023 Module time: user time = 24.08 seconds = 0.40 minutes system time = 0.49 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 13349.65 seconds = 222.49 minutes system time = 283.96 seconds = 4.73 minutes total time = 1330 seconds = 22.17 minutes Psi4 stopped on: Monday, 04 September 2023 02:53PM Psi4 wall time for execution: 0:00:08.40 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.519197496373719, 0.8092042119208976, 0.7914192243641643, -6.912405950740208, 0.957206322770791, 1.632431711413411, -7.65889075313441, -3.281284074702478, 0.22045409017314557, -8.716959213192842, -1.0751303893595174, 1.3550154865023432, -5.286487212815578, -3.390760496126811, -0.641927970878635, -7.541703297100724, 2.5372188925997357, 2.782158373599214, -1.3462008060610053, 2.7084454257152997, -0.1293060809762436, -2.6045656314780743, 2.5408927864637043, 1.3197031954422214, -3.653259434068642, -1.2437736882139792, -0.706807893771996, -3.263018445338652, 4.270133177266802, 1.8365139671405444, -1.805505765704015, -1.6928396156047576, -0.32891535964491264, -4.45284392533046, -5.153159092258126, -1.352516464193204, -10.293050286255113, -0.513899921901996, 0.3746104294540756, -8.882582618994837, -4.9603924206312975, 0.14890103233294916, 2.0307586978243863, -2.348939721047956, -1.4625122371328485, 3.5295049832649292, -4.2102139476984295, -0.1883624414255417, 1.3216095392397857, 1.4104493405556648, -4.42734235331464, 3.0642175811332772, 4.391563713952387, -2.6873010158485378, 3.0418539753813088, 0.147428294756259, -1.207149755619485, 2.4484509622364308, 5.745013305697269, -4.114976510377379, 5.27446191220863, -3.6046549838851316, 1.5313686480452204, 6.302306160337664, -5.058806529434308, 2.5747975175957394, 5.7959786799300534, -1.064151977137727, 2.254910514465582, 4.779836448691065, 0.746104523910991, 0.5379330947788573, 7.680804575931858, -0.7817763946466737, 2.5812404956846744, 1.7380543894081875, 2.0342387732469946, -2.64221802591949, 5.505357562605157, 3.298424364272906, 1.0282049692814788, 1.790365669372727, -2.8135356480534566, -3.325748663272484, 5.7143572477359585, 6.8329400636205655, -0.9284965903070338, 4.813507205229065, 4.974736050614757, -0.9634206351367375, 7.3810168088637, 3.441348538923428, 1.4683859599309528, 3.05593151782348, -6.172081962215417, -0.6071605121779563], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:53:44 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.519197496374 0.809204211921 0.791419224364 12.000000000000 C -6.912405950740 0.957206322771 1.632431711413 12.000000000000 C -7.658890753134 -3.281284074702 0.220454090173 12.000000000000 N -8.716959213193 -1.075130389360 1.355015486502 14.003074004430 C -5.286487212816 -3.390760496127 -0.641927970879 12.000000000000 H -7.541703297101 2.537218892600 2.782158373599 1.007825032230 H -1.346200806061 2.708445425715 -0.129306080976 1.007825032230 N -2.604565631478 2.540892786464 1.319703195442 14.003074004430 N -3.653259434069 -1.243773688214 -0.706807893772 14.003074004430 H -3.263018445339 4.270133177267 1.836513967141 1.007825032230 H -1.805505765704 -1.692839615605 -0.328915359645 1.007825032230 H -4.452843925330 -5.153159092258 -1.352516464193 1.007825032230 H -10.293050286255 -0.513899921902 0.374610429454 1.007825032230 H -8.882582618995 -4.960392420631 0.148901032333 1.007825032230 N 2.030758697824 -2.348939721048 -1.462512237133 14.003074004430 C 3.529504983265 -4.210213947698 -0.188362441426 12.000000000000 H 1.321609539240 1.410449340556 -4.427342353315 1.007825032230 C 3.064217581133 4.391563713952 -2.687301015849 12.000000000000 C 3.041853975381 0.147428294756 -1.207149755619 12.000000000000 H 2.448450962236 5.745013305697 -4.114976510377 1.007825032230 C 5.274461912209 -3.604654983885 1.531368648045 12.000000000000 H 6.302306160338 -5.058806529434 2.574797517596 1.007825032230 N 5.795978679930 -1.064151977138 2.254910514466 14.003074004430 C 4.779836448691 0.746104523911 0.537933094779 12.000000000000 H 7.680804575932 -0.781776394647 2.581240495685 1.007825032230 N 1.738054389408 2.034238773247 -2.642218025919 14.003074004430 N 5.505357562605 3.298424364273 1.028204969281 14.003074004430 H 1.790365669373 -2.813535648053 -3.325748663272 1.007825032230 H 5.714357247736 6.832940063621 -0.928496590307 1.007825032230 C 4.813507205229 4.974736050615 -0.963420635137 12.000000000000 H 7.381016808864 3.441348538923 1.468385959931 1.007825032230 H 3.055931517823 -6.172081962215 -0.607160512178 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02674 B = 0.00910 C = 0.00767 [cm^-1] Rotational constants: A = 801.56517 B = 272.66140 C = 229.80805 [MHz] Nuclear repulsion = 1191.091881571572230 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661877 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.477 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2536 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7716 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.111 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2685418143E-04. Reciprocal condition number of the overlap matrix is 1.6265376584E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.79800881564825 -7.72798e+02 0.00000e+00 @DF-RKS iter 1: -772.33464612426644 4.63363e-01 4.31181e-03 DIIS/ADIIS @DF-RKS iter 2: -771.89848250394755 4.36164e-01 5.27071e-03 DIIS/ADIIS @DF-RKS iter 3: -773.26753559411441 -1.36905e+00 6.62130e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27872627480724 -1.11907e-02 4.64296e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28803912841443 -9.31285e-03 1.83675e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28965032642714 -1.61120e-03 5.66687e-05 DIIS @DF-RKS iter 7: -773.28980055014972 -1.50224e-04 8.33728e-06 DIIS @DF-RKS iter 8: -773.28980324427300 -2.69412e-06 3.38347e-06 DIIS @DF-RKS iter 9: -773.28980376670677 -5.22434e-07 9.84592e-07 DIIS @DF-RKS iter 10: -773.28980380798464 -4.12779e-08 3.80491e-07 DIIS @DF-RKS iter 11: -773.28980381417875 -6.19411e-09 1.59622e-07 DIIS @DF-RKS iter 12: -773.28980381534404 -1.16529e-09 5.82164e-08 DIIS @DF-RKS iter 13: -773.28980381550298 -1.58934e-10 1.83530e-08 DIIS @DF-RKS iter 14: -773.28980381551810 -1.51203e-11 6.78079e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000605090 ; deviation = 6.051e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.359578 2A -14.359242 3A -14.355359 4A -14.355093 5A -14.305488 6A -14.300299 7A -14.298158 8A -10.244650 9A -10.240517 10A -10.221311 11A -10.220418 12A -10.219229 13A -10.217991 14A -10.210537 15A -10.180613 16A -10.175702 17A -10.151534 18A -0.994437 19A -0.941684 20A -0.936555 21A -0.930303 22A -0.887662 23A -0.874155 24A -0.841356 25A -0.774735 26A -0.721492 27A -0.711442 28A -0.707709 29A -0.657553 30A -0.649514 31A -0.585411 32A -0.573645 33A -0.564010 34A -0.539369 35A -0.527815 36A -0.509028 37A -0.496793 38A -0.492405 39A -0.487980 40A -0.484220 41A -0.464227 42A -0.454614 43A -0.443510 44A -0.434445 45A -0.425638 46A -0.421342 47A -0.402413 48A -0.386087 49A -0.377119 50A -0.375151 51A -0.366805 52A -0.356002 53A -0.351799 54A -0.337960 55A -0.306913 56A -0.287904 57A -0.276981 58A -0.258365 59A -0.197798 60A -0.195368 61A -0.149527 62A -0.120818 Virtual: 63A -0.005920 64A 0.027814 65A 0.037965 66A 0.042158 67A 0.048643 68A 0.050208 69A 0.082663 70A 0.084475 71A 0.091015 72A 0.098642 73A 0.103763 74A 0.109189 75A 0.113946 76A 0.120579 77A 0.127771 78A 0.145764 79A 0.149608 80A 0.152006 81A 0.164455 82A 0.180302 83A 0.198583 84A 0.204750 85A 0.214901 86A 0.221456 87A 0.241121 88A 0.267570 89A 0.276322 90A 0.281717 91A 0.289447 92A 0.321283 93A 0.346223 94A 0.360377 95A 0.366954 96A 0.381929 97A 0.403740 98A 0.418168 99A 0.425030 100A 0.439513 101A 0.442704 102A 0.446982 103A 0.450730 104A 0.460090 105A 0.468173 106A 0.476285 107A 0.479860 108A 0.491773 109A 0.503990 110A 0.508157 111A 0.518759 112A 0.525900 113A 0.536500 114A 0.543774 115A 0.546792 116A 0.556116 117A 0.557931 118A 0.564403 119A 0.570162 120A 0.581935 121A 0.585764 122A 0.591576 123A 0.599992 124A 0.610847 125A 0.612257 126A 0.626639 127A 0.631525 128A 0.639469 129A 0.644866 130A 0.647069 131A 0.652736 132A 0.660241 133A 0.666063 134A 0.668484 135A 0.688952 136A 0.704187 137A 0.705542 138A 0.724327 139A 0.731051 140A 0.742073 141A 0.746627 142A 0.763396 143A 0.768641 144A 0.778804 145A 0.790340 146A 0.804160 147A 0.826142 148A 0.829804 149A 0.852462 150A 0.862453 151A 0.878333 152A 0.883168 153A 0.886575 154A 0.902079 155A 0.908495 156A 0.923196 157A 0.932200 158A 0.941762 159A 0.963719 160A 0.968083 161A 0.980762 162A 0.987585 163A 0.994652 164A 1.002333 165A 1.005890 166A 1.016013 167A 1.028593 168A 1.031170 169A 1.039827 170A 1.045154 171A 1.046881 172A 1.059617 173A 1.072198 174A 1.073493 175A 1.090671 176A 1.099678 177A 1.111990 178A 1.130566 179A 1.138446 180A 1.157187 181A 1.165420 182A 1.187634 183A 1.255824 184A 1.261493 185A 1.296512 186A 1.308012 187A 1.319649 188A 1.328572 189A 1.341095 190A 1.360910 191A 1.381582 192A 1.388739 193A 1.407872 194A 1.416136 195A 1.417489 196A 1.434821 197A 1.443978 198A 1.464528 199A 1.476299 200A 1.481820 201A 1.487634 202A 1.497875 203A 1.521893 204A 1.539902 205A 1.552469 206A 1.554974 207A 1.560421 208A 1.563671 209A 1.574931 210A 1.575519 211A 1.595794 212A 1.604024 213A 1.614686 214A 1.616293 215A 1.617569 216A 1.626260 217A 1.628610 218A 1.639373 219A 1.652456 220A 1.664366 221A 1.685003 222A 1.685433 223A 1.692538 224A 1.702776 225A 1.714518 226A 1.720372 227A 1.733229 228A 1.750313 229A 1.762620 230A 1.764772 231A 1.784904 232A 1.802571 233A 1.815264 234A 1.818519 235A 1.825452 236A 1.831662 237A 1.851000 238A 1.863628 239A 1.871814 240A 1.903289 241A 1.916059 242A 1.923528 243A 1.934610 244A 1.942648 245A 1.953442 246A 1.962963 247A 1.969957 248A 1.980641 249A 1.990734 250A 2.009040 251A 2.017521 252A 2.033415 253A 2.047599 254A 2.066583 255A 2.068767 256A 2.087489 257A 2.094955 258A 2.105208 259A 2.112603 260A 2.120119 261A 2.135939 262A 2.142032 263A 2.163514 264A 2.194383 265A 2.202844 266A 2.233622 267A 2.245849 268A 2.270055 269A 2.288458 270A 2.333790 271A 2.342956 272A 2.353880 273A 2.368115 274A 2.386224 275A 2.399283 276A 2.414392 277A 2.424567 278A 2.429139 279A 2.445554 280A 2.465310 281A 2.520284 282A 2.528816 283A 2.547175 284A 2.552807 285A 2.565366 286A 2.591075 287A 2.594588 288A 2.602269 289A 2.609205 290A 2.628687 291A 2.643739 292A 2.663502 293A 2.687474 294A 2.701776 295A 2.709580 296A 2.721422 297A 2.740512 298A 2.750013 299A 2.822716 300A 2.851953 301A 2.870643 302A 2.891306 303A 2.897629 304A 2.913934 305A 2.926936 306A 2.952672 307A 2.959990 308A 2.987433 309A 3.016394 310A 3.212383 311A 3.349444 312A 3.369556 313A 3.396700 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28980381551810 => Energetics <= Nuclear Repulsion Energy = 1191.0918815715722303 One-Electron Energy = -3414.2915748805867224 Two-Electron Energy = 1537.6411602865414352 DFT Exchange-Correlation Energy = -87.7038574130450712 Empirical Dispersion Energy = -0.0274133800000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2898038155180984 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.7958372 -0.4641031 2.3317340 Dipole Y : 0.2748030 0.0259559 0.3007589 Dipole Z : -0.0234440 -1.2711130 -1.2945570 Magnitude : 2.6838996 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:54:02 2023 Module time: user time = 180.31 seconds = 3.01 minutes system time = 4.54 seconds = 0.08 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 13531.02 seconds = 225.52 minutes system time = 288.55 seconds = 4.81 minutes total time = 1348 seconds = 22.47 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:54:02 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.519197496374 0.809204211921 0.791419224364 12.000000000000 C -6.912405950740 0.957206322771 1.632431711413 12.000000000000 C -7.658890753134 -3.281284074702 0.220454090173 12.000000000000 N -8.716959213193 -1.075130389360 1.355015486502 14.003074004430 C -5.286487212816 -3.390760496127 -0.641927970879 12.000000000000 H -7.541703297101 2.537218892600 2.782158373599 1.007825032230 H -1.346200806061 2.708445425715 -0.129306080976 1.007825032230 N -2.604565631478 2.540892786464 1.319703195442 14.003074004430 N -3.653259434069 -1.243773688214 -0.706807893772 14.003074004430 H -3.263018445339 4.270133177267 1.836513967141 1.007825032230 H -1.805505765704 -1.692839615605 -0.328915359645 1.007825032230 H -4.452843925330 -5.153159092258 -1.352516464193 1.007825032230 H -10.293050286255 -0.513899921902 0.374610429454 1.007825032230 H -8.882582618995 -4.960392420631 0.148901032333 1.007825032230 N 2.030758697824 -2.348939721048 -1.462512237133 14.003074004430 C 3.529504983265 -4.210213947698 -0.188362441426 12.000000000000 H 1.321609539240 1.410449340556 -4.427342353315 1.007825032230 C 3.064217581133 4.391563713952 -2.687301015849 12.000000000000 C 3.041853975381 0.147428294756 -1.207149755619 12.000000000000 H 2.448450962236 5.745013305697 -4.114976510377 1.007825032230 C 5.274461912209 -3.604654983885 1.531368648045 12.000000000000 H 6.302306160338 -5.058806529434 2.574797517596 1.007825032230 N 5.795978679930 -1.064151977138 2.254910514466 14.003074004430 C 4.779836448691 0.746104523911 0.537933094779 12.000000000000 H 7.680804575932 -0.781776394647 2.581240495685 1.007825032230 N 1.738054389408 2.034238773247 -2.642218025919 14.003074004430 N 5.505357562605 3.298424364273 1.028204969281 14.003074004430 H 1.790365669373 -2.813535648053 -3.325748663272 1.007825032230 H 5.714357247736 6.832940063621 -0.928496590307 1.007825032230 C 4.813507205229 4.974736050615 -0.963420635137 12.000000000000 H 7.381016808864 3.441348538923 1.468385959931 1.007825032230 H 3.055931517823 -6.172081962215 -0.607160512178 1.007825032230 Nuclear repulsion = 1191.091881571572230 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661877 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003314036104 -0.001029275313 0.005648075218 2 0.005592553467 0.004202106931 -0.000386896251 3 0.008125667509 0.001729036895 -0.002745811890 4 -0.000230171102 0.004389519293 0.002663475198 5 -0.010067633285 -0.000283062599 0.003434504034 6 0.000250506641 -0.003139326317 -0.001583655928 7 -0.001232050985 0.000066908185 0.004375567491 8 -0.001338547147 -0.002233358535 -0.004824515875 9 0.002853480356 0.004953332465 -0.001379687564 10 0.000142439983 0.000544366519 -0.001312884883 11 0.001079857922 0.000301192275 0.000660862674 12 0.002660350529 -0.003487349437 -0.001468185989 13 -0.001688555014 -0.000656166307 -0.000747297308 14 -0.002335674693 -0.004619005012 -0.000797984324 15 -0.000652991454 0.001326500466 -0.002830740967 16 0.003300292184 0.000357911533 0.003466773063 17 -0.000388317799 -0.000498467884 -0.001880041329 18 0.002939952161 0.001363533220 0.003400070597 19 -0.001306548842 0.000641176458 0.001142219526 20 -0.000218054589 0.000522519962 -0.001083918444 21 -0.004020808739 -0.001934623160 -0.004328115143 22 0.001257361531 -0.000996945314 0.000530058040 23 0.001617575122 0.001984374629 0.002411325095 24 -0.003358878395 -0.000910128063 -0.002669869962 25 0.000444303174 0.000120317979 0.000989388601 26 0.000741457390 -0.001777284594 0.000559155465 27 0.002182643685 -0.000114532888 0.002833621233 28 -0.000148174037 -0.000090392337 0.000467185602 29 0.001378702217 0.001849996261 -0.000024324865 30 -0.004592512136 -0.002095402102 -0.004391043924 31 0.000286598132 0.000324986560 0.000612486891 32 0.000037469043 -0.000860561347 -0.000703865221 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:54:10 2023 Module time: user time = 77.43 seconds = 1.29 minutes system time = 1.94 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 13608.98 seconds = 226.82 minutes system time = 290.50 seconds = 4.84 minutes total time = 1356 seconds = 22.60 minutes Psi4 stopped on: Monday, 04 September 2023 02:54PM Psi4 wall time for execution: 0:00:25.95 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.519197496373719, 0.8092042119208976, 0.7914192243641643, -6.912405950740208, 0.957206322770791, 1.632431711413411, -7.65889075313441, -3.281284074702478, 0.22045409017314557, -8.716959213192842, -1.0751303893595174, 1.3550154865023432, -5.286487212815578, -3.390760496126811, -0.641927970878635, -7.541703297100724, 2.5372188925997357, 2.782158373599214, -1.3462008060610053, 2.7084454257152997, -0.1293060809762436, -2.6045656314780743, 2.5408927864637043, 1.3197031954422214, -3.653259434068642, -1.2437736882139792, -0.706807893771996, -3.263018445338652, 4.270133177266802, 1.8365139671405444, -1.805505765704015, -1.6928396156047576, -0.32891535964491264, -4.45284392533046, -5.153159092258126, -1.352516464193204, -10.293050286255113, -0.513899921901996, 0.3746104294540756, -8.882582618994837, -4.9603924206312975, 0.14890103233294916, 2.0307586978243863, -2.348939721047956, -1.4625122371328485, 3.5295049832649292, -4.2102139476984295, -0.1883624414255417, 1.3216095392397857, 1.4104493405556648, -4.42734235331464, 3.0642175811332772, 4.391563713952387, -2.6873010158485378, 3.0418539753813088, 0.147428294756259, -1.207149755619485, 2.4484509622364308, 5.745013305697269, -4.114976510377379, 5.27446191220863, -3.6046549838851316, 1.5313686480452204, 6.302306160337664, -5.058806529434308, 2.5747975175957394, 5.7959786799300534, -1.064151977137727, 2.254910514465582, 4.779836448691065, 0.746104523910991, 0.5379330947788573, 7.680804575931858, -0.7817763946466737, 2.5812404956846744, 1.7380543894081875, 2.0342387732469946, -2.64221802591949, 5.505357562605157, 3.298424364272906, 1.0282049692814788, 1.790365669372727, -2.8135356480534566, -3.325748663272484, 5.7143572477359585, 6.8329400636205655, -0.9284965903070338, 4.813507205229065, 4.974736050614757, -0.9634206351367375, 7.3810168088637, 3.441348538923428, 1.4683859599309528, 3.05593151782348, -6.172081962215417, -0.6071605121779563], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:54:10 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.519197496374 0.809204211921 0.791419224364 12.000000000000 C -6.912405950740 0.957206322771 1.632431711413 12.000000000000 C -7.658890753134 -3.281284074702 0.220454090173 12.000000000000 N -8.716959213193 -1.075130389360 1.355015486502 14.003074004430 C -5.286487212816 -3.390760496127 -0.641927970879 12.000000000000 H -7.541703297101 2.537218892600 2.782158373599 1.007825032230 H -1.346200806061 2.708445425715 -0.129306080976 1.007825032230 N -2.604565631478 2.540892786464 1.319703195442 14.003074004430 N -3.653259434069 -1.243773688214 -0.706807893772 14.003074004430 H -3.263018445339 4.270133177267 1.836513967141 1.007825032230 H -1.805505765704 -1.692839615605 -0.328915359645 1.007825032230 H -4.452843925330 -5.153159092258 -1.352516464193 1.007825032230 H -10.293050286255 -0.513899921902 0.374610429454 1.007825032230 H -8.882582618995 -4.960392420631 0.148901032333 1.007825032230 Gh(N) 2.030758697824 -2.348939721048 -1.462512237133 14.003074004430 Gh(C) 3.529504983265 -4.210213947698 -0.188362441426 12.000000000000 Gh(H) 1.321609539240 1.410449340556 -4.427342353315 1.007825032230 Gh(C) 3.064217581133 4.391563713952 -2.687301015849 12.000000000000 Gh(C) 3.041853975381 0.147428294756 -1.207149755619 12.000000000000 Gh(H) 2.448450962236 5.745013305697 -4.114976510377 1.007825032230 Gh(C) 5.274461912209 -3.604654983885 1.531368648045 12.000000000000 Gh(H) 6.302306160338 -5.058806529434 2.574797517596 1.007825032230 Gh(N) 5.795978679930 -1.064151977138 2.254910514466 14.003074004430 Gh(C) 4.779836448691 0.746104523911 0.537933094779 12.000000000000 Gh(H) 7.680804575932 -0.781776394647 2.581240495685 1.007825032230 Gh(N) 1.738054389408 2.034238773247 -2.642218025919 14.003074004430 Gh(N) 5.505357562605 3.298424364273 1.028204969281 14.003074004430 Gh(H) 1.790365669373 -2.813535648053 -3.325748663272 1.007825032230 Gh(H) 5.714357247736 6.832940063621 -0.928496590307 1.007825032230 Gh(C) 4.813507205229 4.974736050615 -0.963420635137 12.000000000000 Gh(H) 7.381016808864 3.441348538923 1.468385959931 1.007825032230 Gh(H) 3.055931517823 -6.172081962215 -0.607160512178 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02674 B = 0.00910 C = 0.00767 [cm^-1] Rotational constants: A = 801.56517 B = 272.66140 C = 229.80805 [MHz] Nuclear repulsion = 295.384181457819523 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661877 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.477 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2536 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7716 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.111 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2685418143E-04. Reciprocal condition number of the overlap matrix is 1.6265376584E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.50563641717474 -3.20506e+02 0.00000e+00 @DF-RKS iter 1: -320.40809085562972 9.75456e-02 2.99430e-03 DIIS/ADIIS @DF-RKS iter 2: -319.38792270183455 1.02017e+00 4.66084e-03 DIIS/ADIIS @DF-RKS iter 3: -320.79421166777075 -1.40629e+00 1.12462e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85373952050185 -5.95279e-02 4.59195e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86111095787300 -7.37144e-03 2.38853e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86372045016361 -2.60949e-03 8.66363e-05 DIIS @DF-RKS iter 7: -320.86408741356740 -3.66963e-04 1.57879e-05 DIIS @DF-RKS iter 8: -320.86409536052162 -7.94695e-06 9.20721e-06 DIIS @DF-RKS iter 9: -320.86409917560070 -3.81508e-06 1.37212e-06 DIIS @DF-RKS iter 10: -320.86409924254929 -6.69486e-08 7.12389e-07 DIIS @DF-RKS iter 11: -320.86409926656029 -2.40110e-08 1.28464e-07 DIIS @DF-RKS iter 12: -320.86409926744182 -8.81528e-10 2.98401e-08 DIIS @DF-RKS iter 13: -320.86409926749201 -5.01927e-11 1.19918e-08 DIIS @DF-RKS iter 14: -320.86409926749906 -7.04858e-12 3.67275e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000550995 ; deviation = 5.510e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339288 2A -14.335675 3A -14.321763 4A -10.237749 5A -10.201398 6A -10.196380 7A -10.178701 8A -0.959909 9A -0.900028 10A -0.871215 11A -0.735467 12A -0.683254 13A -0.610916 14A -0.535901 15A -0.516538 16A -0.508915 17A -0.468001 18A -0.450516 19A -0.426526 20A -0.403699 21A -0.383360 22A -0.360774 23A -0.313943 24A -0.283195 25A -0.221987 26A -0.145859 Virtual: 27A 0.013533 28A 0.027007 29A 0.047811 30A 0.073029 31A 0.085347 32A 0.092258 33A 0.103072 34A 0.105509 35A 0.121563 36A 0.132069 37A 0.137222 38A 0.144686 39A 0.154385 40A 0.168199 41A 0.198563 42A 0.211110 43A 0.216916 44A 0.228469 45A 0.241749 46A 0.256796 47A 0.272147 48A 0.283679 49A 0.290469 50A 0.320531 51A 0.331714 52A 0.337748 53A 0.341938 54A 0.346453 55A 0.397553 56A 0.402608 57A 0.405206 58A 0.414995 59A 0.424715 60A 0.440220 61A 0.445678 62A 0.458767 63A 0.463153 64A 0.472123 65A 0.481802 66A 0.496246 67A 0.500585 68A 0.506246 69A 0.524811 70A 0.527013 71A 0.537227 72A 0.547500 73A 0.548202 74A 0.561797 75A 0.573986 76A 0.594369 77A 0.599656 78A 0.609209 79A 0.618657 80A 0.624887 81A 0.632908 82A 0.644567 83A 0.651071 84A 0.673959 85A 0.688116 86A 0.696498 87A 0.704521 88A 0.712203 89A 0.715005 90A 0.731612 91A 0.735149 92A 0.751595 93A 0.760100 94A 0.769213 95A 0.777545 96A 0.792007 97A 0.804332 98A 0.815999 99A 0.826908 100A 0.839594 101A 0.844256 102A 0.860702 103A 0.874229 104A 0.894343 105A 0.907648 106A 0.920023 107A 0.926020 108A 0.936484 109A 0.967052 110A 0.976589 111A 0.978874 112A 0.990591 113A 1.016882 114A 1.018716 115A 1.024276 116A 1.040163 117A 1.045449 118A 1.046509 119A 1.071611 120A 1.075235 121A 1.087987 122A 1.133244 123A 1.147379 124A 1.163556 125A 1.199278 126A 1.258462 127A 1.301809 128A 1.330012 129A 1.358745 130A 1.388187 131A 1.395035 132A 1.413617 133A 1.428421 134A 1.435139 135A 1.455685 136A 1.463274 137A 1.499140 138A 1.531701 139A 1.551129 140A 1.574209 141A 1.582435 142A 1.589614 143A 1.614568 144A 1.634413 145A 1.639080 146A 1.645548 147A 1.654645 148A 1.666309 149A 1.675739 150A 1.698643 151A 1.711544 152A 1.712068 153A 1.729265 154A 1.735120 155A 1.744882 156A 1.748677 157A 1.754220 158A 1.769736 159A 1.772015 160A 1.781075 161A 1.801381 162A 1.817020 163A 1.822673 164A 1.833711 165A 1.849104 166A 1.868335 167A 1.884125 168A 1.901572 169A 1.920567 170A 1.931982 171A 1.940580 172A 1.951849 173A 1.959768 174A 1.966744 175A 1.970416 176A 1.987578 177A 1.991517 178A 2.004334 179A 2.018183 180A 2.021670 181A 2.028378 182A 2.042884 183A 2.048380 184A 2.057650 185A 2.062517 186A 2.074213 187A 2.080411 188A 2.088571 189A 2.091907 190A 2.095800 191A 2.116844 192A 2.120954 193A 2.140824 194A 2.161658 195A 2.186165 196A 2.194930 197A 2.203510 198A 2.208273 199A 2.225117 200A 2.241469 201A 2.245101 202A 2.254622 203A 2.266061 204A 2.303420 205A 2.307326 206A 2.326065 207A 2.342544 208A 2.352102 209A 2.363250 210A 2.375226 211A 2.387397 212A 2.397013 213A 2.402662 214A 2.422607 215A 2.435423 216A 2.441742 217A 2.459030 218A 2.494825 219A 2.497100 220A 2.508848 221A 2.518112 222A 2.528038 223A 2.561661 224A 2.562530 225A 2.567068 226A 2.587187 227A 2.591010 228A 2.614574 229A 2.634986 230A 2.651160 231A 2.667306 232A 2.685047 233A 2.694778 234A 2.698462 235A 2.703299 236A 2.725573 237A 2.753959 238A 2.764321 239A 2.770309 240A 2.788871 241A 2.801844 242A 2.829868 243A 2.854936 244A 2.884422 245A 2.903953 246A 2.914464 247A 2.929554 248A 2.951604 249A 2.965398 250A 2.988591 251A 3.009343 252A 3.047525 253A 3.092344 254A 3.123709 255A 3.128932 256A 3.175265 257A 3.201113 258A 3.206937 259A 3.226436 260A 3.236069 261A 3.249173 262A 3.362722 263A 3.369427 264A 3.422366 265A 3.517389 266A 3.580956 267A 3.647141 268A 3.679218 269A 3.685123 270A 3.726778 271A 3.747229 272A 3.764024 273A 3.788702 274A 3.796677 275A 3.866543 276A 3.934716 277A 3.952010 278A 4.043376 279A 4.063812 280A 4.156406 281A 4.237297 282A 4.240035 283A 4.316869 284A 4.422899 285A 4.453300 286A 4.509533 287A 4.606154 288A 4.617599 289A 4.709232 290A 4.748651 291A 4.755278 292A 4.778932 293A 5.124974 294A 5.173642 295A 5.440876 296A 5.503212 297A 5.525877 298A 5.684084 299A 5.731265 300A 5.775601 301A 5.795184 302A 5.878320 303A 5.951465 304A 18.112245 305A 18.138805 306A 18.197463 307A 18.609242 308A 18.685985 309A 18.761856 310A 25.223779 311A 25.260539 312A 25.306133 313A 25.345821 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86409926749906 => Energetics <= Nuclear Repulsion Energy = 295.3841814578195226 One-Electron Energy = -1019.0734746764560441 Two-Electron Energy = 439.3262619710708350 DFT Exchange-Correlation Energy = -36.4935467999333554 Empirical Dispersion Energy = -0.0075212200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8640992674990571 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.0828666 -288.6702836 0.4125830 Dipole Y : 31.1149409 -30.6843768 0.4305641 Dipole Z : -29.5164014 29.1210837 -0.3953176 Magnitude : 0.7154623 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:54:26 2023 Module time: user time = 161.26 seconds = 2.69 minutes system time = 3.00 seconds = 0.05 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 13771.46 seconds = 229.52 minutes system time = 293.54 seconds = 4.89 minutes total time = 1372 seconds = 22.87 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:54:26 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.519197496374 0.809204211921 0.791419224364 12.000000000000 C -6.912405950740 0.957206322771 1.632431711413 12.000000000000 C -7.658890753134 -3.281284074702 0.220454090173 12.000000000000 N -8.716959213193 -1.075130389360 1.355015486502 14.003074004430 C -5.286487212816 -3.390760496127 -0.641927970879 12.000000000000 H -7.541703297101 2.537218892600 2.782158373599 1.007825032230 H -1.346200806061 2.708445425715 -0.129306080976 1.007825032230 N -2.604565631478 2.540892786464 1.319703195442 14.003074004430 N -3.653259434069 -1.243773688214 -0.706807893772 14.003074004430 H -3.263018445339 4.270133177267 1.836513967141 1.007825032230 H -1.805505765704 -1.692839615605 -0.328915359645 1.007825032230 H -4.452843925330 -5.153159092258 -1.352516464193 1.007825032230 H -10.293050286255 -0.513899921902 0.374610429454 1.007825032230 H -8.882582618995 -4.960392420631 0.148901032333 1.007825032230 Gh(N) 2.030758697824 -2.348939721048 -1.462512237133 14.003074004430 Gh(C) 3.529504983265 -4.210213947698 -0.188362441426 12.000000000000 Gh(H) 1.321609539240 1.410449340556 -4.427342353315 1.007825032230 Gh(C) 3.064217581133 4.391563713952 -2.687301015849 12.000000000000 Gh(C) 3.041853975381 0.147428294756 -1.207149755619 12.000000000000 Gh(H) 2.448450962236 5.745013305697 -4.114976510377 1.007825032230 Gh(C) 5.274461912209 -3.604654983885 1.531368648045 12.000000000000 Gh(H) 6.302306160338 -5.058806529434 2.574797517596 1.007825032230 Gh(N) 5.795978679930 -1.064151977138 2.254910514466 14.003074004430 Gh(C) 4.779836448691 0.746104523911 0.537933094779 12.000000000000 Gh(H) 7.680804575932 -0.781776394647 2.581240495685 1.007825032230 Gh(N) 1.738054389408 2.034238773247 -2.642218025919 14.003074004430 Gh(N) 5.505357562605 3.298424364273 1.028204969281 14.003074004430 Gh(H) 1.790365669373 -2.813535648053 -3.325748663272 1.007825032230 Gh(H) 5.714357247736 6.832940063621 -0.928496590307 1.007825032230 Gh(C) 4.813507205229 4.974736050615 -0.963420635137 12.000000000000 Gh(H) 7.381016808864 3.441348538923 1.468385959931 1.007825032230 Gh(H) 3.055931517823 -6.172081962215 -0.607160512178 1.007825032230 Nuclear repulsion = 295.384181457819523 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661877 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000029745092 0.001270776439 0.005682841810 2 0.005001987601 0.005967728916 0.000054478054 3 0.007012834871 0.000504260431 -0.002999402358 4 -0.002158799890 0.003024043362 0.003346491467 5 -0.008399104815 0.004568210049 0.003837498101 6 0.000281868662 -0.003413398502 -0.000851247361 7 0.002824884462 -0.002708585697 0.002187144406 8 -0.006660338004 -0.002106080450 -0.004621189545 9 -0.002111885596 0.003376660252 0.001178777847 10 -0.000882941843 -0.000273049432 -0.000526459818 11 0.005117205924 -0.000217297219 -0.003283037712 12 0.003148010463 -0.004066419384 -0.001269787722 13 -0.001763360280 -0.000815162331 -0.001674790562 14 -0.002757667633 -0.004955373707 -0.000618251415 15 0.000278839678 -0.000116397669 0.000076608078 16 0.000041504160 -0.000031872992 0.000004229698 17 0.000252924030 0.000048573798 -0.000130781085 18 0.000041538383 0.000021368457 -0.000008057896 19 0.000262561165 -0.000149261112 -0.000238430321 20 0.000009065651 0.000001193191 -0.000009305339 21 0.000008121738 -0.000001477103 0.000016259718 22 -0.000000714034 -0.000002288640 0.000000551515 23 0.000016979029 -0.000011303176 0.000002499561 24 0.000067299940 -0.000025630507 -0.000033735093 25 0.000000197510 0.000000597035 -0.000000334498 26 0.000156588459 0.000121771279 -0.000053186829 27 0.000016304815 0.000029239426 0.000022803221 28 0.000169722186 -0.000040546428 -0.000057464842 29 -0.000003146302 0.000004293975 0.000004990736 30 0.000051922468 0.000004896149 -0.000028805766 31 0.000000770161 -0.000000749947 -0.000000603252 32 0.000005645154 -0.000004285128 -0.000002553035 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:54:34 2023 Module time: user time = 76.15 seconds = 1.27 minutes system time = 1.59 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 13848.09 seconds = 230.80 minutes system time = 295.16 seconds = 4.92 minutes total time = 1380 seconds = 23.00 minutes Psi4 stopped on: Monday, 04 September 2023 02:54PM Psi4 wall time for execution: 0:00:24.03 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.519197496373719, 0.8092042119208976, 0.7914192243641643, -6.912405950740208, 0.957206322770791, 1.632431711413411, -7.65889075313441, -3.281284074702478, 0.22045409017314557, -8.716959213192842, -1.0751303893595174, 1.3550154865023432, -5.286487212815578, -3.390760496126811, -0.641927970878635, -7.541703297100724, 2.5372188925997357, 2.782158373599214, -1.3462008060610053, 2.7084454257152997, -0.1293060809762436, -2.6045656314780743, 2.5408927864637043, 1.3197031954422214, -3.653259434068642, -1.2437736882139792, -0.706807893771996, -3.263018445338652, 4.270133177266802, 1.8365139671405444, -1.805505765704015, -1.6928396156047576, -0.32891535964491264, -4.45284392533046, -5.153159092258126, -1.352516464193204, -10.293050286255113, -0.513899921901996, 0.3746104294540756, -8.882582618994837, -4.9603924206312975, 0.14890103233294916, 2.0307586978243863, -2.348939721047956, -1.4625122371328485, 3.5295049832649292, -4.2102139476984295, -0.1883624414255417, 1.3216095392397857, 1.4104493405556648, -4.42734235331464, 3.0642175811332772, 4.391563713952387, -2.6873010158485378, 3.0418539753813088, 0.147428294756259, -1.207149755619485, 2.4484509622364308, 5.745013305697269, -4.114976510377379, 5.27446191220863, -3.6046549838851316, 1.5313686480452204, 6.302306160337664, -5.058806529434308, 2.5747975175957394, 5.7959786799300534, -1.064151977137727, 2.254910514465582, 4.779836448691065, 0.746104523910991, 0.5379330947788573, 7.680804575931858, -0.7817763946466737, 2.5812404956846744, 1.7380543894081875, 2.0342387732469946, -2.64221802591949, 5.505357562605157, 3.298424364272906, 1.0282049692814788, 1.790365669372727, -2.8135356480534566, -3.325748663272484, 5.7143572477359585, 6.8329400636205655, -0.9284965903070338, 4.813507205229065, 4.974736050614757, -0.9634206351367375, 7.3810168088637, 3.441348538923428, 1.4683859599309528, 3.05593151782348, -6.172081962215417, -0.6071605121779563], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:54:35 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.519197496374 0.809204211921 0.791419224364 12.000000000000 Gh(C) -6.912405950740 0.957206322771 1.632431711413 12.000000000000 Gh(C) -7.658890753134 -3.281284074702 0.220454090173 12.000000000000 Gh(N) -8.716959213193 -1.075130389360 1.355015486502 14.003074004430 Gh(C) -5.286487212816 -3.390760496127 -0.641927970879 12.000000000000 Gh(H) -7.541703297101 2.537218892600 2.782158373599 1.007825032230 Gh(H) -1.346200806061 2.708445425715 -0.129306080976 1.007825032230 Gh(N) -2.604565631478 2.540892786464 1.319703195442 14.003074004430 Gh(N) -3.653259434069 -1.243773688214 -0.706807893772 14.003074004430 Gh(H) -3.263018445339 4.270133177267 1.836513967141 1.007825032230 Gh(H) -1.805505765704 -1.692839615605 -0.328915359645 1.007825032230 Gh(H) -4.452843925330 -5.153159092258 -1.352516464193 1.007825032230 Gh(H) -10.293050286255 -0.513899921902 0.374610429454 1.007825032230 Gh(H) -8.882582618995 -4.960392420631 0.148901032333 1.007825032230 N 2.030758697824 -2.348939721048 -1.462512237133 14.003074004430 C 3.529504983265 -4.210213947698 -0.188362441426 12.000000000000 H 1.321609539240 1.410449340556 -4.427342353315 1.007825032230 C 3.064217581133 4.391563713952 -2.687301015849 12.000000000000 C 3.041853975381 0.147428294756 -1.207149755619 12.000000000000 H 2.448450962236 5.745013305697 -4.114976510377 1.007825032230 C 5.274461912209 -3.604654983885 1.531368648045 12.000000000000 H 6.302306160338 -5.058806529434 2.574797517596 1.007825032230 N 5.795978679930 -1.064151977138 2.254910514466 14.003074004430 C 4.779836448691 0.746104523911 0.537933094779 12.000000000000 H 7.680804575932 -0.781776394647 2.581240495685 1.007825032230 N 1.738054389408 2.034238773247 -2.642218025919 14.003074004430 N 5.505357562605 3.298424364273 1.028204969281 14.003074004430 H 1.790365669373 -2.813535648053 -3.325748663272 1.007825032230 H 5.714357247736 6.832940063621 -0.928496590307 1.007825032230 C 4.813507205229 4.974736050615 -0.963420635137 12.000000000000 H 7.381016808864 3.441348538923 1.468385959931 1.007825032230 H 3.055931517823 -6.172081962215 -0.607160512178 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02674 B = 0.00910 C = 0.00767 [cm^-1] Rotational constants: A = 801.56517 B = 272.66140 C = 229.80805 [MHz] Nuclear repulsion = 519.501040588986825 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661877 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.477 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2536 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7716 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.111 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2685418143E-04. Reciprocal condition number of the overlap matrix is 1.6265376584E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.21228635385802 -4.52212e+02 0.00000e+00 @DF-RKS iter 1: -451.88308499730130 3.29201e-01 3.17349e-03 DIIS/ADIIS @DF-RKS iter 2: -451.67050630729420 2.12579e-01 3.88399e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40499990254062 -7.34494e-01 3.78090e-04 DIIS/ADIIS @DF-RKS iter 4: -452.41008178869907 -5.08189e-03 1.84316e-04 DIIS/ADIIS @DF-RKS iter 5: -452.41155805870756 -1.47627e-03 5.78334e-05 DIIS @DF-RKS iter 6: -452.41163767836514 -7.96197e-05 4.06424e-05 DIIS @DF-RKS iter 7: -452.41172540305644 -8.77247e-05 3.65538e-06 DIIS @DF-RKS iter 8: -452.41172589438378 -4.91327e-07 1.92188e-06 DIIS @DF-RKS iter 9: -452.41172606471963 -1.70336e-07 3.91073e-07 DIIS @DF-RKS iter 10: -452.41172607036356 -5.64393e-09 2.15035e-07 DIIS @DF-RKS iter 11: -452.41172607264014 -2.27658e-09 5.36876e-08 DIIS @DF-RKS iter 12: -452.41172607280288 -1.62743e-10 1.20226e-08 DIIS @DF-RKS iter 13: -452.41172607280987 -6.99174e-12 5.30181e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000109299 ; deviation = 1.093e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.342377 2A -14.342140 3A -14.341371 4A -14.341249 5A -10.228482 6A -10.226041 7A -10.207807 8A -10.206409 9A -10.206127 10A -10.205345 11A -0.978837 12A -0.925602 13A -0.921371 14A -0.872077 15A -0.760666 16A -0.707807 17A -0.692802 18A -0.634813 19A -0.559308 20A -0.550324 21A -0.524945 22A -0.512988 23A -0.480689 24A -0.477401 25A -0.449595 26A -0.440252 27A -0.421361 28A -0.410569 29A -0.365620 30A -0.361236 31A -0.353175 32A -0.341558 33A -0.290172 34A -0.263058 35A -0.181528 36A -0.133164 Virtual: 37A 0.008359 38A 0.036467 39A 0.047260 40A 0.056409 41A 0.060237 42A 0.081150 43A 0.094086 44A 0.101741 45A 0.116906 46A 0.119226 47A 0.122976 48A 0.128431 49A 0.141495 50A 0.159200 51A 0.176876 52A 0.186422 53A 0.202333 54A 0.218299 55A 0.227300 56A 0.232671 57A 0.240106 58A 0.267590 59A 0.285445 60A 0.293801 61A 0.302070 62A 0.306244 63A 0.333573 64A 0.340557 65A 0.373345 66A 0.383729 67A 0.397530 68A 0.403458 69A 0.408899 70A 0.419004 71A 0.434082 72A 0.438335 73A 0.458503 74A 0.461290 75A 0.473597 76A 0.476705 77A 0.491178 78A 0.494877 79A 0.507719 80A 0.511750 81A 0.521811 82A 0.534953 83A 0.541874 84A 0.552543 85A 0.555138 86A 0.557404 87A 0.575210 88A 0.578761 89A 0.586706 90A 0.589530 91A 0.615986 92A 0.624321 93A 0.629880 94A 0.637242 95A 0.650901 96A 0.653785 97A 0.665749 98A 0.671528 99A 0.680894 100A 0.687733 101A 0.699049 102A 0.714901 103A 0.723743 104A 0.731116 105A 0.752122 106A 0.756027 107A 0.760372 108A 0.766662 109A 0.772221 110A 0.798398 111A 0.803634 112A 0.812422 113A 0.837430 114A 0.848795 115A 0.860352 116A 0.866757 117A 0.892096 118A 0.899110 119A 0.918280 120A 0.932309 121A 0.941929 122A 0.965474 123A 0.971434 124A 0.987908 125A 0.996669 126A 1.005087 127A 1.012013 128A 1.017014 129A 1.031969 130A 1.038259 131A 1.047455 132A 1.052387 133A 1.061607 134A 1.070422 135A 1.079540 136A 1.091240 137A 1.134684 138A 1.145604 139A 1.147572 140A 1.172545 141A 1.267586 142A 1.274725 143A 1.318117 144A 1.329237 145A 1.332501 146A 1.392702 147A 1.411373 148A 1.413435 149A 1.421230 150A 1.425575 151A 1.435260 152A 1.449347 153A 1.494210 154A 1.497315 155A 1.539733 156A 1.562453 157A 1.568431 158A 1.571775 159A 1.582237 160A 1.604742 161A 1.615241 162A 1.618157 163A 1.627674 164A 1.628941 165A 1.636041 166A 1.651296 167A 1.660151 168A 1.675959 169A 1.681255 170A 1.695778 171A 1.706567 172A 1.711167 173A 1.729416 174A 1.736988 175A 1.742239 176A 1.756361 177A 1.767202 178A 1.772913 179A 1.778110 180A 1.795113 181A 1.809116 182A 1.825031 183A 1.833832 184A 1.838987 185A 1.855248 186A 1.863264 187A 1.892392 188A 1.914454 189A 1.935441 190A 1.943473 191A 1.946012 192A 1.952167 193A 1.958467 194A 1.963793 195A 1.973308 196A 1.979412 197A 1.992292 198A 2.000731 199A 2.011667 200A 2.040894 201A 2.041449 202A 2.053999 203A 2.066866 204A 2.084492 205A 2.094180 206A 2.101612 207A 2.110872 208A 2.113798 209A 2.131762 210A 2.138878 211A 2.149158 212A 2.168003 213A 2.176251 214A 2.193124 215A 2.207417 216A 2.225732 217A 2.231966 218A 2.244269 219A 2.255999 220A 2.267433 221A 2.286345 222A 2.309332 223A 2.321041 224A 2.345584 225A 2.356056 226A 2.359948 227A 2.371209 228A 2.384904 229A 2.393705 230A 2.399132 231A 2.406410 232A 2.421412 233A 2.434162 234A 2.443870 235A 2.455261 236A 2.466966 237A 2.508753 238A 2.519828 239A 2.533956 240A 2.538488 241A 2.542694 242A 2.570049 243A 2.578393 244A 2.598909 245A 2.609334 246A 2.623230 247A 2.633174 248A 2.638276 249A 2.668361 250A 2.673810 251A 2.696714 252A 2.718376 253A 2.725515 254A 2.749313 255A 2.757924 256A 2.787286 257A 2.791507 258A 2.837171 259A 2.868603 260A 2.882165 261A 2.896097 262A 2.906362 263A 2.927768 264A 2.942261 265A 2.953811 266A 2.964888 267A 3.003370 268A 3.020061 269A 3.076985 270A 3.099031 271A 3.194555 272A 3.232930 273A 3.244214 274A 3.311442 275A 3.363500 276A 3.379993 277A 3.385163 278A 3.603779 279A 3.628833 280A 3.636502 281A 3.684303 282A 3.698593 283A 3.721251 284A 3.729135 285A 3.807546 286A 3.868747 287A 3.897835 288A 4.049725 289A 4.098916 290A 4.164475 291A 4.301021 292A 4.345679 293A 4.417879 294A 4.469117 295A 4.633489 296A 4.736749 297A 4.789686 298A 4.831079 299A 5.161818 300A 5.445518 301A 5.514904 302A 5.715586 303A 5.757113 304A 5.851564 305A 5.979221 306A 6.024518 307A 18.103691 308A 18.147268 309A 18.601738 310A 18.703113 311A 25.238566 312A 25.319872 313A 25.354897 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41172607280987 => Energetics <= Nuclear Repulsion Energy = 519.5010405889868252 One-Electron Energy = -1642.4992152834327044 Two-Electron Energy = 721.7860865067551686 DFT Exchange-Correlation Energy = -51.1877496551192408 Empirical Dispersion Energy = -0.0118882300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4117260728099836 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.0662024 288.2061804 1.1399780 Dipole Y : -30.9004929 30.7103327 -0.1901602 Dipole Z : 29.5308852 -30.3921967 -0.8613116 Magnitude : 1.4413773 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:54:50 2023 Module time: user time = 154.99 seconds = 2.58 minutes system time = 3.19 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 14004.43 seconds = 233.41 minutes system time = 298.40 seconds = 4.97 minutes total time = 1396 seconds = 23.27 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:54:50 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.519197496374 0.809204211921 0.791419224364 12.000000000000 Gh(C) -6.912405950740 0.957206322771 1.632431711413 12.000000000000 Gh(C) -7.658890753134 -3.281284074702 0.220454090173 12.000000000000 Gh(N) -8.716959213193 -1.075130389360 1.355015486502 14.003074004430 Gh(C) -5.286487212816 -3.390760496127 -0.641927970879 12.000000000000 Gh(H) -7.541703297101 2.537218892600 2.782158373599 1.007825032230 Gh(H) -1.346200806061 2.708445425715 -0.129306080976 1.007825032230 Gh(N) -2.604565631478 2.540892786464 1.319703195442 14.003074004430 Gh(N) -3.653259434069 -1.243773688214 -0.706807893772 14.003074004430 Gh(H) -3.263018445339 4.270133177267 1.836513967141 1.007825032230 Gh(H) -1.805505765704 -1.692839615605 -0.328915359645 1.007825032230 Gh(H) -4.452843925330 -5.153159092258 -1.352516464193 1.007825032230 Gh(H) -10.293050286255 -0.513899921902 0.374610429454 1.007825032230 Gh(H) -8.882582618995 -4.960392420631 0.148901032333 1.007825032230 N 2.030758697824 -2.348939721048 -1.462512237133 14.003074004430 C 3.529504983265 -4.210213947698 -0.188362441426 12.000000000000 H 1.321609539240 1.410449340556 -4.427342353315 1.007825032230 C 3.064217581133 4.391563713952 -2.687301015849 12.000000000000 C 3.041853975381 0.147428294756 -1.207149755619 12.000000000000 H 2.448450962236 5.745013305697 -4.114976510377 1.007825032230 C 5.274461912209 -3.604654983885 1.531368648045 12.000000000000 H 6.302306160338 -5.058806529434 2.574797517596 1.007825032230 N 5.795978679930 -1.064151977138 2.254910514466 14.003074004430 C 4.779836448691 0.746104523911 0.537933094779 12.000000000000 H 7.680804575932 -0.781776394647 2.581240495685 1.007825032230 N 1.738054389408 2.034238773247 -2.642218025919 14.003074004430 N 5.505357562605 3.298424364273 1.028204969281 14.003074004430 H 1.790365669373 -2.813535648053 -3.325748663272 1.007825032230 H 5.714357247736 6.832940063621 -0.928496590307 1.007825032230 C 4.813507205229 4.974736050615 -0.963420635137 12.000000000000 H 7.381016808864 3.441348538923 1.468385959931 1.007825032230 H 3.055931517823 -6.172081962215 -0.607160512178 1.007825032230 Nuclear repulsion = 519.501040588986825 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661877 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000090860458 0.000038509097 -0.000080491468 2 -0.000022316305 0.000000427016 0.000027501664 3 -0.000018404390 -0.000004451611 0.000008741794 4 0.000005039676 -0.000001253157 -0.000001437590 5 -0.000041872106 0.000011619356 -0.000009154247 6 0.000002141832 0.000001603232 -0.000000592833 7 -0.000183037212 0.000271792657 0.000518978738 8 -0.000122773962 -0.000091898490 0.000167976555 9 -0.000198909250 0.000016899209 -0.000083852702 10 -0.000046510149 0.000004130511 0.000025009039 11 -0.000348963102 0.000052873879 0.000918185752 12 -0.000075665989 -0.000034632510 0.000014045072 13 -0.000000340519 -0.000000187413 0.000000099586 14 -0.000000300140 0.000000160648 0.000000049936 15 -0.002050630960 0.001557662257 -0.002845835311 16 0.005278631902 -0.001987648431 0.005309905465 17 -0.001550038992 -0.000651621766 -0.001889285680 18 0.005065717994 0.004395196014 0.002932714381 19 0.002919589282 0.000935236814 0.001993410725 20 -0.000233132664 0.000275867271 -0.001082628222 21 -0.004764369733 -0.001069041108 -0.004483927269 22 0.001207707652 -0.000892137637 0.000326441446 23 0.001427356815 0.002238300349 -0.000240574115 24 -0.003102935802 -0.000657383890 -0.000404762554 25 -0.000045489673 0.000195929900 0.001584622668 26 -0.000860596759 -0.002057411813 -0.000033227344 27 0.002297831517 -0.001176483095 0.000369796859 28 -0.000383072686 -0.000057069161 -0.000105451405 29 0.001388659435 0.001720343859 -0.000139733796 30 -0.005218022018 -0.003054847196 -0.003234626794 31 -0.000176017513 0.000558382610 0.001170084406 32 -0.000057330638 -0.000593081711 -0.000704295079 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:54:58 2023 Module time: user time = 76.82 seconds = 1.28 minutes system time = 1.60 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 14081.54 seconds = 234.69 minutes system time = 300.01 seconds = 5.00 minutes total time = 1404 seconds = 23.40 minutes Psi4 stopped on: Monday, 04 September 2023 02:54PM Psi4 wall time for execution: 0:00:23.50 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.269054550215 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.283033025424 -0.013978475209 -8.771625622684 -0.013978475209 -8.771625622684 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.51919750 0.80920421 0.79141922 6.000000 12.000000 -6.91240595 0.95720632 1.63243171 6.000000 12.000000 -7.65889075 -3.28128407 0.22045409 7.000000 14.003074 -8.71695921 -1.07513039 1.35501549 6.000000 12.000000 -5.28648721 -3.39076050 -0.64192797 1.000000 1.007825 -7.54170330 2.53721889 2.78215837 1.000000 1.007825 -1.34620081 2.70844543 -0.12930608 7.000000 14.003074 -2.60456563 2.54089279 1.31970320 7.000000 14.003074 -3.65325943 -1.24377369 -0.70680789 1.000000 1.007825 -3.26301845 4.27013318 1.83651397 1.000000 1.007825 -1.80550577 -1.69283962 -0.32891536 1.000000 1.007825 -4.45284393 -5.15315909 -1.35251646 1.000000 1.007825 -10.29305029 -0.51389992 0.37461043 1.000000 1.007825 -8.88258262 -4.96039242 0.14890103 7.000000 14.003074 2.03075870 -2.34893972 -1.46251224 6.000000 12.000000 3.52950498 -4.21021395 -0.18836244 1.000000 1.007825 1.32160954 1.41044934 -4.42734235 6.000000 12.000000 3.06421758 4.39156371 -2.68730102 6.000000 12.000000 3.04185398 0.14742829 -1.20714976 1.000000 1.007825 2.44845096 5.74501331 -4.11497651 6.000000 12.000000 5.27446191 -3.60465498 1.53136865 1.000000 1.007825 6.30230616 -5.05880653 2.57479752 7.000000 14.003074 5.79597868 -1.06415198 2.25491051 6.000000 12.000000 4.77983645 0.74610452 0.53793309 1.000000 1.007825 7.68080458 -0.78177639 2.58124050 7.000000 14.003074 1.73805439 2.03423877 -2.64221803 7.000000 14.003074 5.50535756 3.29842436 1.02820497 1.000000 1.007825 1.79036567 -2.81353565 -3.32574866 1.000000 1.007825 5.71435725 6.83294006 -0.92849659 6.000000 12.000000 4.81350721 4.97473605 -0.96342064 1.000000 1.007825 7.38101681 3.44134854 1.46838596 1.000000 1.007825 3.05593152 -6.17208196 -0.60716051 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.519197 -2.391456 Y(1) = 0.809204 0.428212 Z(1) = 0.791419 0.418801 X(2) = -6.912406 -3.657888 Y(2) = 0.957206 0.506532 Z(2) = 1.632432 0.863846 X(3) = -7.658891 -4.052910 Y(3) = -3.281284 -1.736381 Z(3) = 0.220454 0.116659 X(4) = -8.716959 -4.612816 Y(4) = -1.075130 -0.568935 Z(4) = 1.355015 0.717043 X(5) = -5.286487 -2.797489 Y(5) = -3.390760 -1.794313 Z(5) = -0.641928 -0.339694 X(6) = -7.541703 -3.990898 Y(6) = 2.537219 1.342638 Z(6) = 2.782158 1.472255 X(7) = -1.346201 -0.712379 Y(7) = 2.708445 1.433248 Z(7) = -0.129306 -0.068426 X(8) = -2.604566 -1.378277 Y(8) = 2.540893 1.344583 Z(8) = 1.319703 0.698357 X(9) = -3.653259 -1.933222 Y(9) = -1.243774 -0.658177 Z(9) = -0.706808 -0.374027 X(10) = -3.263018 -1.726715 Y(10) = 4.270133 2.259657 Z(10) = 1.836514 0.971841 X(11) = -1.805506 -0.955433 Y(11) = -1.692840 -0.895812 Z(11) = -0.328915 -0.174055 X(12) = -4.452844 -2.356344 Y(12) = -5.153159 -2.726934 Z(12) = -1.352516 -0.715721 X(13) = -10.293050 -5.446848 Y(13) = -0.513900 -0.271944 Z(13) = 0.374610 0.198235 X(14) = -8.882583 -4.700460 Y(14) = -4.960392 -2.624927 Z(14) = 0.148901 0.078795 X(15) = 2.030759 1.074631 Y(15) = -2.348940 -1.243005 Z(15) = -1.462512 -0.773928 X(16) = 3.529505 1.867734 Y(16) = -4.210214 -2.227949 Z(16) = -0.188362 -0.099677 X(17) = 1.321610 0.699366 Y(17) = 1.410449 0.746378 Z(17) = -4.427342 -2.342849 X(18) = 3.064218 1.621514 Y(18) = 4.391564 2.323915 Z(18) = -2.687301 -1.422058 X(19) = 3.041854 1.609680 Y(19) = 0.147428 0.078016 Z(19) = -1.207150 -0.638796 X(20) = 2.448451 1.295664 Y(20) = 5.745013 3.040130 Z(20) = -4.114977 -2.177552 X(21) = 5.274462 2.791125 Y(21) = -3.604655 -1.907501 Z(21) = 1.531369 0.810365 X(22) = 6.302306 3.335037 Y(22) = -5.058807 -2.677005 Z(22) = 2.574798 1.362524 X(23) = 5.795979 3.067100 Y(23) = -1.064152 -0.563125 Z(23) = 2.254911 1.193247 X(24) = 4.779836 2.529381 Y(24) = 0.746105 0.394822 Z(24) = 0.537933 0.284662 X(25) = 7.680805 4.064507 Y(25) = -0.781776 -0.413698 Z(25) = 2.581240 1.365934 X(26) = 1.738054 0.919739 Y(26) = 2.034239 1.076473 Z(26) = -2.642218 -1.398202 X(27) = 5.505358 2.913310 Y(27) = 3.298424 1.745451 Z(27) = 1.028205 0.544103 X(28) = 1.790366 0.947421 Y(28) = -2.813536 -1.488859 Z(28) = -3.325749 -1.759910 X(29) = 5.714357 3.023908 Y(29) = 6.832940 3.615836 Z(29) = -0.928497 -0.491339 X(30) = 4.813507 2.547198 Y(30) = 4.974736 2.632517 Z(30) = -0.963421 -0.509820 X(31) = 7.381017 3.905866 Y(31) = 3.441349 1.821083 Z(31) = 1.468386 0.777036 X(32) = 3.055932 1.617129 Y(32) = -6.172082 -3.266125 Z(32) = -0.607161 -0.321296 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.39146 0.02752 -0.00131 -2.39277 Y(1) 0.42821 0.00770 0.00265 0.43087 Z(1) 0.41880 -0.04615 -0.00046 0.41834 X(2) -3.65789 -0.04640 -0.00151 -3.65940 Y(2) 0.50653 -0.03355 -0.00292 0.50361 Z(2) 0.86385 0.00384 -0.00030 0.86355 X(3) -4.05291 -0.06743 -0.00042 -4.05333 Y(3) -1.73638 -0.01436 -0.00197 -1.73835 Z(3) 0.11666 0.02267 0.00043 0.11709 X(4) -4.61282 0.00067 -0.00110 -4.61392 Y(4) -0.56893 -0.03700 -0.00141 -0.57034 Z(4) 0.71704 -0.02137 -0.00120 0.71584 X(5) -2.79749 0.08374 0.00175 -2.79573 Y(5) -1.79431 0.00334 -0.00062 -1.79493 Z(5) -0.33969 -0.02701 -0.00136 -0.34106 X(6) -3.99090 -0.00204 -0.00005 -3.99095 Y(6) 1.34264 0.02591 0.00130 1.34393 Z(6) 1.47225 0.01295 -0.00003 1.47222 X(7) -0.71238 0.00845 -0.00230 -0.71468 Y(7) 1.43325 0.00139 0.00141 1.43466 Z(7) -0.06843 -0.02959 -0.00304 -0.07147 X(8) -1.37828 0.00680 0.00091 -1.37737 Y(8) 1.34458 0.01850 0.00145 1.34604 Z(8) 0.69836 0.04209 0.00195 0.70030 X(9) -1.93322 -0.03215 -0.00219 -1.93541 Y(9) -0.65818 -0.04036 -0.00492 -0.66309 Z(9) -0.37403 0.01312 0.00017 -0.37385 X(10) -1.72671 -0.00273 -0.00043 -1.72715 Y(10) 2.25966 -0.00465 -0.00248 2.25717 Z(10) 0.97184 0.01000 0.00305 0.97489 X(11) -0.95543 -0.01194 -0.00198 -0.95742 Y(11) -0.89581 -0.00118 0.00016 -0.89565 Z(11) -0.17405 -0.00174 0.00009 -0.17397 X(12) -2.35634 -0.02265 -0.00278 -2.35912 Y(12) -2.72693 0.02821 0.00313 -2.72380 Z(12) -0.71572 0.01227 0.00121 -0.71451 X(13) -5.44685 0.01412 0.00164 -5.44521 Y(13) -0.27194 0.00534 0.00093 -0.27102 Z(13) 0.19824 0.00577 -0.00029 0.19795 X(14) -4.70046 0.01912 0.00099 -4.69947 Y(14) -2.62493 0.03798 0.00256 -2.62237 Z(14) 0.07880 0.00650 0.00116 0.07995 X(15) 1.07463 0.01056 0.00148 1.07611 Y(15) -1.24301 -0.01761 -0.00131 -1.24431 Z(15) -0.77393 0.02052 0.00001 -0.77392 X(16) 1.86773 -0.03047 -0.00031 1.86742 Y(16) -2.22795 0.00193 0.00159 -2.22636 Z(16) -0.09968 -0.03248 -0.00005 -0.09973 X(17) 0.69937 0.00934 0.00193 0.70129 Y(17) 0.74638 0.00367 0.00034 0.74672 Z(17) -2.34285 0.01060 0.00095 -2.34190 X(18) 1.62151 -0.02930 0.00017 1.62168 Y(18) 2.32392 -0.01584 -0.00064 2.32327 Z(18) -1.42206 -0.02758 0.00050 -1.42156 X(19) 1.60968 0.00401 0.00141 1.61109 Y(19) 0.07802 -0.00669 -0.00038 0.07764 Z(19) -0.63880 -0.00516 0.00046 -0.63834 X(20) 1.29566 0.00259 0.00014 1.29580 Y(20) 3.04013 -0.00382 0.00015 3.04028 Z(20) -2.17755 0.00810 0.00051 -2.17705 X(21) 2.79113 0.03464 0.00050 2.79162 Y(21) -1.90750 0.01305 0.00065 -1.90685 Z(21) 0.81037 0.03622 0.00133 0.81170 X(22) 3.33504 -0.01061 -0.00133 3.33370 Y(22) -2.67701 0.00795 0.00063 -2.67638 Z(22) 1.36252 -0.00349 0.00099 1.36351 X(23) 3.06710 -0.01096 0.00080 3.06790 Y(23) -0.56312 -0.01660 -0.00086 -0.56398 Z(23) 1.19325 -0.01190 -0.00106 1.19219 X(24) 2.52938 0.02646 0.00152 2.53090 Y(24) 0.39482 0.00569 0.00016 0.39498 Z(24) 0.28466 0.01597 0.00052 0.28518 X(25) 4.06451 -0.00236 0.00021 4.06472 Y(25) -0.41370 -0.00110 -0.00029 -0.41398 Z(25) 1.36593 -0.00967 -0.00221 1.36373 X(26) 0.91974 -0.00047 0.00019 0.91993 Y(26) 1.07647 0.01833 0.00056 1.07703 Z(26) -1.39820 -0.01575 -0.00292 -1.40113 X(27) 2.91331 -0.01377 0.00034 2.91365 Y(27) 1.74545 0.00695 0.00046 1.74592 Z(27) 0.54410 -0.01635 -0.00107 0.54303 X(28) 0.94742 0.00756 0.00215 0.94957 Y(28) -1.48886 -0.00024 0.00002 -1.48884 Z(28) -1.75991 -0.00785 -0.00084 -1.76075 X(29) 3.02391 -0.01142 -0.00128 3.02262 Y(29) 3.61584 -0.01469 -0.00065 3.61519 Z(29) -0.49134 0.00044 0.00087 -0.49047 X(30) 2.54720 0.03962 0.00095 2.54815 Y(30) 2.63252 0.01933 0.00098 2.63349 Z(30) -0.50982 0.03644 0.00115 -0.50867 X(31) 3.90587 -0.00100 0.00026 3.90613 Y(31) 1.82108 -0.00338 -0.00067 1.82041 Z(31) 0.77704 -0.00696 -0.00144 0.77559 X(32) 1.61713 0.00038 -0.00036 1.61677 Y(32) -3.26613 0.00587 -0.00001 -3.26614 Z(32) -0.32130 0.00555 0.00093 -0.32036 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 16 -773.28303303 -4.73e-04 1.02e-02 2.66e-03 o 9.29e-03 2.69e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3927713087 0.4308661950 0.4183437723 C -3.6594022966 0.5036131473 0.8635486746 C -4.0533341903 -1.7383493868 0.1170927746 N -4.6139175089 -0.5703437082 0.7158395451 C -2.7957335575 -1.7949293203 -0.3410576475 H -3.9909496986 1.3439345988 1.4722215143 H -0.7146773952 1.4346559392 -0.0714682062 N -1.3773712152 1.3460373728 0.7003023910 N -1.9354125235 -0.6630928132 -0.3738518699 H -1.7271466513 2.2571738444 0.9748906831 H -0.9574158053 -0.8956530483 -0.1739688112 H -2.3591203413 -2.7238047961 -0.7145119741 H -5.4452071507 -0.2710163095 0.1979473255 H -4.6994683804 -2.6223667104 0.0799506252 N 1.0761065741 -1.2443149923 -0.7739226490 C 1.8674245366 -2.2263578132 -0.0997285428 H 0.7012944284 0.7467226358 -2.3419026138 C 1.6216832775 2.3232721838 -1.4215556039 C 1.6110864158 0.0776385479 -0.6383408642 H 1.2958015455 3.0402792930 -2.1770454303 C 2.7916248213 -1.9068489829 0.8116996808 H 3.3337044768 -2.6763758591 1.3635099891 N 3.0679024939 -0.5639812961 1.1921883118 C 2.5308996242 0.3949835714 0.2851835321 H 4.0647155942 -0.4139840107 1.3637279486 N 0.9199327423 1.0770294802 -1.4011262474 N 2.9136528957 1.7459156571 0.5430330295 H 0.9495701540 -1.4888369425 -1.7607485204 H 3.0226236286 3.6151862666 -0.4904669279 C 2.5481460990 2.6334933701 -0.5086705646 H 3.9061252574 1.8204117192 0.7755944201 H 1.6167732526 -3.2661382233 -0.3203632143 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.392771308671 0.430866194995 0.418343772275 C -3.659402296588 0.503613147273 0.863548674630 C -4.053334190286 -1.738349386757 0.117092774597 N -4.613917508876 -0.570343708211 0.715839545110 C -2.795733557543 -1.794929320349 -0.341057647489 H -3.990949698555 1.343934598845 1.472221514308 H -0.714677395155 1.434655939168 -0.071468206161 N -1.377371215242 1.346037372824 0.700302391000 N -1.935412523540 -0.663092813155 -0.373851869893 H -1.727146651340 2.257173844419 0.974890683112 H -0.957415805267 -0.895653048333 -0.173968811227 H -2.359120341322 -2.723804796118 -0.714511974109 H -5.445207150664 -0.271016309469 0.197947325535 H -4.699468380414 -2.622366710431 0.079950625150 N 1.076106574088 -1.244314992319 -0.773922649015 C 1.867424536562 -2.226357813172 -0.099728542797 H 0.701294428403 0.746722635762 -2.341902613762 C 1.621683277456 2.323272183835 -1.421555603944 C 1.611086415756 0.077638547907 -0.638340864221 H 1.295801545549 3.040279293016 -2.177045430286 C 2.791624821336 -1.906848982917 0.811699680808 H 3.333704476841 -2.676375859087 1.363509989076 N 3.067902493906 -0.563981296060 1.192188311816 C 2.530899624152 0.394983571361 0.285183532128 H 4.064715594234 -0.413984010699 1.363727948588 N 0.919932742343 1.077029480224 -1.401126247391 N 2.913652895732 1.745915657123 0.543033029469 H 0.949570154012 -1.488836942497 -1.760748520400 H 3.022623628559 3.615186266595 -0.490466927922 C 2.548146098980 2.633493370148 -0.508670564645 H 3.906125257394 1.820411719161 0.775594420138 H 1.616773252618 -3.266138223280 -0.320363214266 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.521682454241823, 0.8142191052588713, 0.7905551558903386, -6.915268123423007, 0.9516909215262103, 1.631870491052409, -7.65969151459567, -3.285004251327562, 0.2212732752590732, -8.71904045723004, -1.0777934058965193, 1.3527406900299, -5.283170743508538, -3.391924830014052, -0.6445055467467414, -7.541801910747533, 2.539668322343346, 2.782095458048486, -1.3505445448977904, 2.7111068092888764, -0.13505533632172725, -2.6028543698957862, 2.543641989268694, 1.323379723992613, -3.657399609271685, -1.25306381262317, -0.7064776455881062, -3.263834149533528, 4.2654403834994525, 1.8422763933414041, -1.809253660140175, -1.692538964781258, -0.32875340758967253, -4.458091342094599, -5.147245083871861, -1.3502319444265114, -10.289950211138953, -0.5121466004294715, 0.374066232528411, -8.880708174230522, -4.955554883232557, 0.15108478509336865], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:54:59 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.521682454242 0.814219105259 0.790555155890 12.000000000000 C -6.915268123423 0.951690921526 1.631870491052 12.000000000000 C -7.659691514596 -3.285004251328 0.221273275259 12.000000000000 N -8.719040457230 -1.077793405897 1.352740690030 14.003074004430 C -5.283170743509 -3.391924830014 -0.644505546747 12.000000000000 H -7.541801910748 2.539668322343 2.782095458048 1.007825032230 H -1.350544544898 2.711106809289 -0.135055336322 1.007825032230 N -2.602854369896 2.543641989269 1.323379723993 14.003074004430 N -3.657399609272 -1.253063812623 -0.706477645588 14.003074004430 H -3.263834149534 4.265440383499 1.842276393341 1.007825032230 H -1.809253660140 -1.692538964781 -0.328753407590 1.007825032230 H -4.458091342095 -5.147245083872 -1.350231944427 1.007825032230 H -10.289950211139 -0.512146600429 0.374066232528 1.007825032230 H -8.880708174231 -4.955554883233 0.151084785093 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12245 B = 0.01661 C = 0.01473 [cm^-1] Rotational constants: A = 3670.91061 B = 497.84694 C = 441.56599 [MHz] Nuclear repulsion = 295.348839459349563 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295535 Total Blocks = 2201 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4787 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0289 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.913 [GiB]. Minimum eigenvalue in the overlap matrix is 1.3740531925E-03. Reciprocal condition number of the overlap matrix is 2.4588092160E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.50636098316437 -3.20506e+02 0.00000e+00 @DF-RKS iter 1: -320.40803452177704 9.83265e-02 7.04347e-03 DIIS/ADIIS @DF-RKS iter 2: -320.23768426100082 1.70350e-01 8.44268e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85744023255984 -6.19756e-01 7.97687e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85984902475855 -2.40879e-03 5.79797e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86257896167660 -2.72994e-03 1.67515e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86280451237354 -2.25551e-04 6.82097e-05 DIIS @DF-RKS iter 7: -320.86284328434726 -3.87720e-05 4.51808e-06 DIIS @DF-RKS iter 8: -320.86284341256857 -1.28221e-07 2.55687e-06 DIIS @DF-RKS iter 9: -320.86284346457569 -5.20071e-08 6.40668e-07 DIIS @DF-RKS iter 10: -320.86284346758015 -3.00446e-09 1.33354e-07 DIIS @DF-RKS iter 11: -320.86284346769656 -1.16415e-10 7.41089e-08 DIIS @DF-RKS iter 12: -320.86284346774272 -4.61569e-11 1.77643e-08 DIIS @DF-RKS iter 13: -320.86284346774488 -2.16005e-12 7.22952e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000124920 ; deviation = 1.249e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.337895 2A -14.335176 3A -14.320831 4A -10.237221 5A -10.200366 6A -10.195030 7A -10.178489 8A -0.958807 9A -0.899598 10A -0.871261 11A -0.734705 12A -0.682421 13A -0.610682 14A -0.535321 15A -0.516315 16A -0.508802 17A -0.467418 18A -0.450275 19A -0.426652 20A -0.402911 21A -0.382391 22A -0.360311 23A -0.313459 24A -0.282559 25A -0.221049 26A -0.144796 Virtual: 27A 0.027632 28A 0.049397 29A 0.062834 30A 0.086894 31A 0.101834 32A 0.109715 33A 0.114016 34A 0.143487 35A 0.145480 36A 0.207458 37A 0.241093 38A 0.264707 39A 0.323521 40A 0.342561 41A 0.405403 42A 0.425247 43A 0.440350 44A 0.471065 45A 0.483948 46A 0.491443 47A 0.524100 48A 0.532228 49A 0.541563 50A 0.567707 51A 0.586024 52A 0.597511 53A 0.604543 54A 0.616863 55A 0.629509 56A 0.654716 57A 0.671077 58A 0.693160 59A 0.705954 60A 0.757948 61A 0.773256 62A 0.798098 63A 0.826592 64A 0.830193 65A 0.848005 66A 0.881088 67A 0.901690 68A 0.909306 69A 0.954659 70A 0.974402 71A 1.015688 72A 1.026569 73A 1.037665 74A 1.057960 75A 1.073259 76A 1.133003 77A 1.157714 78A 1.235588 79A 1.289026 80A 1.321658 81A 1.355938 82A 1.396136 83A 1.432416 84A 1.452549 85A 1.461044 86A 1.494745 87A 1.532411 88A 1.550184 89A 1.569388 90A 1.584388 91A 1.607125 92A 1.631937 93A 1.656664 94A 1.660407 95A 1.700068 96A 1.730501 97A 1.745017 98A 1.751133 99A 1.795856 100A 1.811533 101A 1.835925 102A 1.872499 103A 1.933607 104A 1.944421 105A 1.971702 106A 2.000033 107A 2.011723 108A 2.034783 109A 2.054107 110A 2.083789 111A 2.090698 112A 2.135322 113A 2.167652 114A 2.230514 115A 2.306692 116A 2.362404 117A 2.396154 118A 2.435740 119A 2.508220 120A 2.523651 121A 2.567143 122A 2.580354 123A 2.607042 124A 2.634580 125A 2.686794 126A 2.705032 127A 2.782271 128A 2.816148 129A 2.846484 130A 2.927920 131A 2.971196 132A 3.160660 133A 3.368477 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86284346774488 => Energetics <= Nuclear Repulsion Energy = 295.3488394593495627 One-Electron Energy = -1019.0296509044569575 Two-Electron Energy = 439.3234352202730406 DFT Exchange-Correlation Energy = -36.4979420129105634 Empirical Dispersion Energy = -0.0075252300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8628434677448809 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.1794151 -288.7281221 0.4512930 Dipole Y : 31.2068353 -30.7678909 0.4389443 Dipole Z : -29.5311502 29.1181418 -0.4130084 Magnitude : 0.7529366 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:55:02 2023 Module time: user time = 39.50 seconds = 0.66 minutes system time = 0.47 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 14126.34 seconds = 235.44 minutes system time = 300.66 seconds = 5.01 minutes total time = 1408 seconds = 23.47 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:55:02 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.521682454242 0.814219105259 0.790555155890 12.000000000000 C -6.915268123423 0.951690921526 1.631870491052 12.000000000000 C -7.659691514596 -3.285004251328 0.221273275259 12.000000000000 N -8.719040457230 -1.077793405897 1.352740690030 14.003074004430 C -5.283170743509 -3.391924830014 -0.644505546747 12.000000000000 H -7.541801910748 2.539668322343 2.782095458048 1.007825032230 H -1.350544544898 2.711106809289 -0.135055336322 1.007825032230 N -2.602854369896 2.543641989269 1.323379723993 14.003074004430 N -3.657399609272 -1.253063812623 -0.706477645588 14.003074004430 H -3.263834149534 4.265440383499 1.842276393341 1.007825032230 H -1.809253660140 -1.692538964781 -0.328753407590 1.007825032230 H -4.458091342095 -5.147245083872 -1.350231944427 1.007825032230 H -10.289950211139 -0.512146600429 0.374066232528 1.007825032230 H -8.880708174231 -4.955554883233 0.151084785093 1.007825032230 Nuclear repulsion = 295.348839459349563 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295535 Total Blocks = 2201 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000366386780 0.004741920510 0.006487929069 2 0.004608862117 0.002820968974 -0.001321323751 3 0.003294009044 -0.001465666574 -0.001955019543 4 -0.003278047462 0.003145818528 0.002304935993 5 -0.002413583032 0.003194141426 0.000898275199 6 0.000141285927 -0.001766835672 0.000128105485 7 0.003569759108 -0.002978238701 0.000789506314 8 -0.006751637607 0.001285765740 -0.002375428454 9 -0.002771858645 -0.002324774443 -0.000205975915 10 -0.000178194762 -0.002655276248 -0.000906835514 11 0.004433764730 0.000213482392 -0.002747388029 12 0.001418998893 -0.000734428587 0.000084484162 13 -0.000460519353 -0.000976008329 -0.000763988044 14 -0.001239994250 -0.002489906661 -0.000409227477 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:55:03 2023 Module time: user time = 12.95 seconds = 0.22 minutes system time = 0.26 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 14139.61 seconds = 235.66 minutes system time = 300.93 seconds = 5.02 minutes total time = 1409 seconds = 23.48 minutes Psi4 stopped on: Monday, 04 September 2023 02:55PM Psi4 wall time for execution: 0:00:04.98 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.033546706830706, -2.351414549283848, -1.4625018489277954, 3.5289209340617504, -4.207206524168119, -0.1884596327776012, 1.3252544029915698, 1.411101273269452, -4.42555455250386, 3.0645372566274856, 4.390348142342426, -2.686350763564584, 3.0445120902245475, 0.1467155923229961, -1.2062894080658093, 2.448710034032289, 5.745295208700024, -4.114019625919975, 5.275406357354803, -3.603422340321457, 1.5338900928486354, 6.299788444441502, -5.057617382460806, 2.5766604486797453, 5.7974954930920335, -1.0657701894333969, 2.2529093993046856, 4.782707140671969, 0.746410773926669, 0.5389187712121416, 7.681199250980582, -0.7823164005395012, 2.577072332464571, 1.738420936869249, 2.035290746666745, -2.647744874759934, 5.506005997581208, 3.2993024301108513, 1.026183702773254, 1.7944275279914301, -2.813494066783228, -3.327332479361422, 5.711930838313311, 6.831711936380764, -0.9268481673679522, 4.81529825472542, 4.976581222788824, -0.9612480552606761, 7.381506948207315, 3.440079584788475, 1.46566103849357, 3.055258654413619, -6.1721067298881485, -0.6053987356342093], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:55:04 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.033546706831 -2.351414549284 -1.462501848928 14.003074004430 C 3.528920934062 -4.207206524168 -0.188459632778 12.000000000000 H 1.325254402992 1.411101273269 -4.425554552504 1.007825032230 C 3.064537256627 4.390348142342 -2.686350763565 12.000000000000 C 3.044512090225 0.146715592323 -1.206289408066 12.000000000000 H 2.448710034032 5.745295208700 -4.114019625920 1.007825032230 C 5.275406357355 -3.603422340321 1.533890092849 12.000000000000 H 6.299788444442 -5.057617382461 2.576660448680 1.007825032230 N 5.797495493092 -1.065770189433 2.252909399305 14.003074004430 C 4.782707140672 0.746410773927 0.538918771212 12.000000000000 H 7.681199250981 -0.782316400540 2.577072332465 1.007825032230 N 1.738420936869 2.035290746667 -2.647744874760 14.003074004430 N 5.506005997581 3.299302430111 1.026183702773 14.003074004430 H 1.794427527991 -2.813494066783 -3.327332479361 1.007825032230 H 5.711930838313 6.831711936381 -0.926848167368 1.007825032230 C 4.815298254725 4.976581222789 -0.961248055261 12.000000000000 H 7.381506948207 3.440079584788 1.465661038494 1.007825032230 H 3.055258654414 -6.172106729888 -0.605398735634 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03458 B = 0.02113 C = 0.01529 [cm^-1] Rotational constants: A = 1036.55110 B = 633.53105 C = 458.36138 [MHz] Nuclear repulsion = 519.539821103147233 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375902 Total Blocks = 2757 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.170 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4269 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6296 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.418 [GiB]. Minimum eigenvalue in the overlap matrix is 9.6317353836E-04. Reciprocal condition number of the overlap matrix is 1.7179418318E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.21670369278121 -4.52217e+02 0.00000e+00 @DF-RKS iter 1: -451.87939227719119 3.37311e-01 5.52057e-03 DIIS/ADIIS @DF-RKS iter 2: -451.69073755856544 1.88655e-01 6.64377e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40034122867047 -7.09604e-01 6.25271e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40512792366110 -4.78669e-03 2.89323e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40639575878851 -1.26784e-03 7.17247e-05 DIIS @DF-RKS iter 6: -452.40646918568427 -7.34269e-05 1.74881e-05 DIIS @DF-RKS iter 7: -452.40647235344699 -3.16776e-06 1.01852e-05 DIIS @DF-RKS iter 8: -452.40647397666970 -1.62322e-06 3.72726e-06 DIIS @DF-RKS iter 9: -452.40647420936341 -2.32694e-07 6.82238e-07 DIIS @DF-RKS iter 10: -452.40647421706620 -7.70279e-09 2.27023e-07 DIIS @DF-RKS iter 11: -452.40647421770984 -6.43638e-10 1.56676e-07 DIIS @DF-RKS iter 12: -452.40647421812184 -4.12001e-10 2.82915e-08 DIIS @DF-RKS iter 13: -452.40647421813435 -1.25056e-11 1.25776e-08 DIIS @DF-RKS iter 14: -452.40647421813634 -1.98952e-12 4.76930e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999553776 ; deviation = -4.462e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339510 2A -14.338553 3A -14.337995 4A -14.337141 5A -10.225957 6A -10.224286 7A -10.205509 8A -10.204486 9A -10.204339 10A -10.203693 11A -0.976519 12A -0.923203 13A -0.919324 14A -0.869999 15A -0.758502 16A -0.705500 17A -0.690682 18A -0.632847 19A -0.557284 20A -0.548545 21A -0.522906 22A -0.510902 23A -0.478612 24A -0.475218 25A -0.447698 26A -0.438193 27A -0.419648 28A -0.408382 29A -0.363292 30A -0.359267 31A -0.351093 32A -0.339162 33A -0.288028 34A -0.261010 35A -0.178760 36A -0.129549 Virtual: 37A 0.010110 38A 0.040836 39A 0.050247 40A 0.058356 41A 0.063462 42A 0.095579 43A 0.106194 44A 0.121295 45A 0.123889 46A 0.128841 47A 0.160717 48A 0.179152 49A 0.221031 50A 0.229571 51A 0.237184 52A 0.293174 53A 0.295686 54A 0.334806 55A 0.373827 56A 0.397292 57A 0.420736 58A 0.433754 59A 0.461461 60A 0.462887 61A 0.464633 62A 0.482162 63A 0.489069 64A 0.491841 65A 0.510329 66A 0.544469 67A 0.551335 68A 0.559542 69A 0.563789 70A 0.577118 71A 0.578860 72A 0.584016 73A 0.597784 74A 0.630353 75A 0.639726 76A 0.644728 77A 0.656582 78A 0.670935 79A 0.676920 80A 0.694837 81A 0.738642 82A 0.739770 83A 0.761140 84A 0.767688 85A 0.773818 86A 0.825064 87A 0.839641 88A 0.849862 89A 0.888514 90A 0.892325 91A 0.934286 92A 0.943610 93A 0.976282 94A 0.985523 95A 1.009889 96A 1.013772 97A 1.029655 98A 1.034906 99A 1.041716 100A 1.054479 101A 1.059422 102A 1.078415 103A 1.124200 104A 1.144882 105A 1.170922 106A 1.259776 107A 1.271183 108A 1.323579 109A 1.330446 110A 1.344965 111A 1.402396 112A 1.414775 113A 1.416911 114A 1.425584 115A 1.448147 116A 1.492690 117A 1.503758 118A 1.542928 119A 1.564541 120A 1.568609 121A 1.580720 122A 1.581293 123A 1.616945 124A 1.626848 125A 1.630979 126A 1.631646 127A 1.632330 128A 1.659508 129A 1.684849 130A 1.697551 131A 1.711023 132A 1.735485 133A 1.766156 134A 1.776226 135A 1.822517 136A 1.831289 137A 1.843929 138A 1.845529 139A 1.912717 140A 1.937222 141A 1.945345 142A 1.955921 143A 1.974607 144A 1.977791 145A 1.986736 146A 2.031993 147A 2.057948 148A 2.064181 149A 2.094074 150A 2.116852 151A 2.129768 152A 2.177550 153A 2.204655 154A 2.221614 155A 2.264703 156A 2.350345 157A 2.369262 158A 2.377810 159A 2.408505 160A 2.429783 161A 2.441129 162A 2.457701 163A 2.530405 164A 2.538173 165A 2.554286 166A 2.589367 167A 2.613715 168A 2.621297 169A 2.685669 170A 2.712057 171A 2.719734 172A 2.752401 173A 2.869617 174A 2.899160 175A 2.907254 176A 2.923501 177A 2.937587 178A 2.997849 179A 3.366437 180A 3.385304 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40647421813634 => Energetics <= Nuclear Repulsion Energy = 519.5398211031472329 One-Electron Energy = -1642.7236581753043083 Two-Electron Energy = 721.9887702802453759 DFT Exchange-Correlation Energy = -51.1995182562247066 Empirical Dispersion Energy = -0.0118891700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4064742181363954 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.3106568 288.2946522 0.9839955 Dipole Y : -30.9220392 30.7210737 -0.2009655 Dipole Z : 29.5545189 -30.4150691 -0.8605502 Magnitude : 1.3225660 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:55:10 2023 Module time: user time = 62.76 seconds = 1.05 minutes system time = 0.84 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 14203.42 seconds = 236.72 minutes system time = 301.81 seconds = 5.03 minutes total time = 1416 seconds = 23.60 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:55:10 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.033546706831 -2.351414549284 -1.462501848928 14.003074004430 C 3.528920934062 -4.207206524168 -0.188459632778 12.000000000000 H 1.325254402992 1.411101273269 -4.425554552504 1.007825032230 C 3.064537256627 4.390348142342 -2.686350763565 12.000000000000 C 3.044512090225 0.146715592323 -1.206289408066 12.000000000000 H 2.448710034032 5.745295208700 -4.114019625920 1.007825032230 C 5.275406357355 -3.603422340321 1.533890092849 12.000000000000 H 6.299788444442 -5.057617382461 2.576660448680 1.007825032230 N 5.797495493092 -1.065770189433 2.252909399305 14.003074004430 C 4.782707140672 0.746410773927 0.538918771212 12.000000000000 H 7.681199250981 -0.782316400540 2.577072332465 1.007825032230 N 1.738420936869 2.035290746667 -2.647744874760 14.003074004430 N 5.506005997581 3.299302430111 1.026183702773 14.003074004430 H 1.794427527991 -2.813494066783 -3.327332479361 1.007825032230 H 5.711930838313 6.831711936381 -0.926848167368 1.007825032230 C 4.815298254725 4.976581222789 -0.961248055261 12.000000000000 H 7.381506948207 3.440079584788 1.465661038494 1.007825032230 H 3.055258654414 -6.172106729888 -0.605398735634 1.007825032230 Nuclear repulsion = 519.539821103147233 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375902 Total Blocks = 2757 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001769333479 0.000459787656 -0.001441496056 2 0.004179893991 -0.000408160449 0.004380658961 3 -0.001464527676 0.000262842021 0.001426574708 4 0.004869505036 0.003567153450 0.002899833734 5 0.004867342057 0.000233925310 0.002145916036 6 -0.000465870467 0.000326609274 -0.001221713864 7 -0.003183847781 0.000028412145 -0.002597324975 8 0.000894812790 -0.000414942969 -0.000155869018 9 0.000737387458 0.000799493112 -0.001979286704 10 -0.001643205519 -0.000396865958 0.001349347274 11 -0.000762995727 0.000209002319 0.001486125913 12 -0.003034802129 -0.001687046762 -0.003244537252 13 0.001003718668 -0.001174700460 -0.001625394251 14 -0.001023864714 0.000108303097 -0.000028276043 15 0.000683306465 0.000238042298 -0.000249869099 16 -0.003006076083 -0.001392531540 -0.001493178266 17 -0.000545736312 0.000464557192 0.001210231758 18 -0.000325618936 -0.001248237079 -0.000866237341 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:55:12 2023 Module time: user time = 24.47 seconds = 0.41 minutes system time = 0.47 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 14228.15 seconds = 237.14 minutes system time = 302.29 seconds = 5.04 minutes total time = 1418 seconds = 23.63 minutes Psi4 stopped on: Monday, 04 September 2023 02:55PM Psi4 wall time for execution: 0:00:08.37 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.521682454241823, 0.8142191052588713, 0.7905551558903386, -6.915268123423007, 0.9516909215262103, 1.631870491052409, -7.65969151459567, -3.285004251327562, 0.2212732752590732, -8.71904045723004, -1.0777934058965193, 1.3527406900299, -5.283170743508538, -3.391924830014052, -0.6445055467467414, -7.541801910747533, 2.539668322343346, 2.782095458048486, -1.3505445448977904, 2.7111068092888764, -0.13505533632172725, -2.6028543698957862, 2.543641989268694, 1.323379723992613, -3.657399609271685, -1.25306381262317, -0.7064776455881062, -3.263834149533528, 4.2654403834994525, 1.8422763933414041, -1.809253660140175, -1.692538964781258, -0.32875340758967253, -4.458091342094599, -5.147245083871861, -1.3502319444265114, -10.289950211138953, -0.5121466004294715, 0.374066232528411, -8.880708174230522, -4.955554883232557, 0.15108478509336865, 2.033546706830706, -2.351414549283848, -1.4625018489277954, 3.5289209340617504, -4.207206524168119, -0.1884596327776012, 1.3252544029915698, 1.411101273269452, -4.42555455250386, 3.0645372566274856, 4.390348142342426, -2.686350763564584, 3.0445120902245475, 0.1467155923229961, -1.2062894080658093, 2.448710034032289, 5.745295208700024, -4.114019625919975, 5.275406357354803, -3.603422340321457, 1.5338900928486354, 6.299788444441502, -5.057617382460806, 2.5766604486797453, 5.7974954930920335, -1.0657701894333969, 2.2529093993046856, 4.782707140671969, 0.746410773926669, 0.5389187712121416, 7.681199250980582, -0.7823164005395012, 2.577072332464571, 1.738420936869249, 2.035290746666745, -2.647744874759934, 5.506005997581208, 3.2993024301108513, 1.026183702773254, 1.7944275279914301, -2.813494066783228, -3.327332479361422, 5.711930838313311, 6.831711936380764, -0.9268481673679522, 4.81529825472542, 4.976581222788824, -0.9612480552606761, 7.381506948207315, 3.440079584788475, 1.46566103849357, 3.055258654413619, -6.1721067298881485, -0.6053987356342093], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:55:12 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.521682454242 0.814219105259 0.790555155890 12.000000000000 C -6.915268123423 0.951690921526 1.631870491052 12.000000000000 C -7.659691514596 -3.285004251328 0.221273275259 12.000000000000 N -8.719040457230 -1.077793405897 1.352740690030 14.003074004430 C -5.283170743509 -3.391924830014 -0.644505546747 12.000000000000 H -7.541801910748 2.539668322343 2.782095458048 1.007825032230 H -1.350544544898 2.711106809289 -0.135055336322 1.007825032230 N -2.602854369896 2.543641989269 1.323379723993 14.003074004430 N -3.657399609272 -1.253063812623 -0.706477645588 14.003074004430 H -3.263834149534 4.265440383499 1.842276393341 1.007825032230 H -1.809253660140 -1.692538964781 -0.328753407590 1.007825032230 H -4.458091342095 -5.147245083872 -1.350231944427 1.007825032230 H -10.289950211139 -0.512146600429 0.374066232528 1.007825032230 H -8.880708174231 -4.955554883233 0.151084785093 1.007825032230 N 2.033546706831 -2.351414549284 -1.462501848928 14.003074004430 C 3.528920934062 -4.207206524168 -0.188459632778 12.000000000000 H 1.325254402992 1.411101273269 -4.425554552504 1.007825032230 C 3.064537256627 4.390348142342 -2.686350763565 12.000000000000 C 3.044512090225 0.146715592323 -1.206289408066 12.000000000000 H 2.448710034032 5.745295208700 -4.114019625920 1.007825032230 C 5.275406357355 -3.603422340321 1.533890092849 12.000000000000 H 6.299788444442 -5.057617382461 2.576660448680 1.007825032230 N 5.797495493092 -1.065770189433 2.252909399305 14.003074004430 C 4.782707140672 0.746410773927 0.538918771212 12.000000000000 H 7.681199250981 -0.782316400540 2.577072332465 1.007825032230 N 1.738420936869 2.035290746667 -2.647744874760 14.003074004430 N 5.506005997581 3.299302430111 1.026183702773 14.003074004430 H 1.794427527991 -2.813494066783 -3.327332479361 1.007825032230 H 5.711930838313 6.831711936381 -0.926848167368 1.007825032230 C 4.815298254725 4.976581222789 -0.961248055261 12.000000000000 H 7.381506948207 3.440079584788 1.465661038494 1.007825032230 H 3.055258654414 -6.172106729888 -0.605398735634 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02673 B = 0.00909 C = 0.00766 [cm^-1] Rotational constants: A = 801.34625 B = 272.52555 C = 229.70948 [MHz] Nuclear repulsion = 1190.962862891356508 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661870 Total Blocks = 4782 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.477 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2536 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7716 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.111 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2918586273E-04. Reciprocal condition number of the overlap matrix is 1.6307543532E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.80268922305174 -7.72803e+02 0.00000e+00 @DF-RKS iter 1: -772.33589835857197 4.66791e-01 4.31133e-03 DIIS/ADIIS @DF-RKS iter 2: -771.91413983302937 4.21759e-01 5.24986e-03 DIIS/ADIIS @DF-RKS iter 3: -773.26869703630416 -1.35456e+00 6.50201e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27927252060795 -1.05755e-02 4.58092e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28836905310084 -9.09653e-03 1.79643e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28990983706922 -1.54078e-03 5.58148e-05 DIIS @DF-RKS iter 7: -773.29005553534148 -1.45698e-04 7.87461e-06 DIIS @DF-RKS iter 8: -773.29005794100863 -2.40567e-06 3.20741e-06 DIIS @DF-RKS iter 9: -773.29005840997297 -4.68964e-07 9.06007e-07 DIIS @DF-RKS iter 10: -773.29005844600590 -3.60329e-08 3.12835e-07 DIIS @DF-RKS iter 11: -773.29005845025313 -4.24723e-09 1.19032e-07 DIIS @DF-RKS iter 12: -773.29005845088477 -6.31644e-10 3.89584e-08 DIIS @DF-RKS iter 13: -773.29005845095048 -6.57110e-11 1.56180e-08 DIIS @DF-RKS iter 14: -773.29005845096140 -1.09139e-11 5.92310e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000590160 ; deviation = 5.902e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.359583 2A -14.359055 3A -14.355412 4A -14.355026 5A -14.305431 6A -14.300137 7A -14.298630 8A -10.244950 9A -10.240604 10A -10.221137 11A -10.220168 12A -10.219246 13A -10.217905 14A -10.210774 15A -10.180218 16A -10.174955 17A -10.152303 18A -0.994578 19A -0.941917 20A -0.936989 21A -0.930050 22A -0.888258 23A -0.874350 24A -0.842227 25A -0.774550 26A -0.721155 27A -0.711339 28A -0.707817 29A -0.657449 30A -0.649823 31A -0.585945 32A -0.573894 33A -0.564271 34A -0.539544 35A -0.528135 36A -0.509222 37A -0.496814 38A -0.492726 39A -0.488328 40A -0.484609 41A -0.464700 42A -0.454645 43A -0.443590 44A -0.434606 45A -0.425636 46A -0.421448 47A -0.403267 48A -0.385919 49A -0.377016 50A -0.375406 51A -0.366862 52A -0.355867 53A -0.351964 54A -0.338150 55A -0.307225 56A -0.288005 57A -0.276758 58A -0.258641 59A -0.197409 60A -0.195167 61A -0.149473 62A -0.120759 Virtual: 63A -0.006128 64A 0.027963 65A 0.038069 66A 0.042201 67A 0.048813 68A 0.050096 69A 0.083160 70A 0.084570 71A 0.091059 72A 0.098886 73A 0.103787 74A 0.109330 75A 0.114176 76A 0.121060 77A 0.127681 78A 0.146219 79A 0.149774 80A 0.152143 81A 0.165104 82A 0.180592 83A 0.198467 84A 0.205138 85A 0.214216 86A 0.221565 87A 0.241435 88A 0.267736 89A 0.276053 90A 0.281790 91A 0.289076 92A 0.320810 93A 0.346525 94A 0.361119 95A 0.366560 96A 0.381688 97A 0.404067 98A 0.418534 99A 0.425717 100A 0.439532 101A 0.442527 102A 0.447559 103A 0.450687 104A 0.459779 105A 0.468473 106A 0.476549 107A 0.479935 108A 0.492826 109A 0.504089 110A 0.507857 111A 0.519054 112A 0.526450 113A 0.536533 114A 0.544124 115A 0.546831 116A 0.556075 117A 0.557924 118A 0.564260 119A 0.570244 120A 0.582229 121A 0.586002 122A 0.591976 123A 0.600102 124A 0.611166 125A 0.612249 126A 0.626606 127A 0.631605 128A 0.639663 129A 0.645552 130A 0.647400 131A 0.653561 132A 0.660297 133A 0.666698 134A 0.668764 135A 0.688431 136A 0.705099 137A 0.705990 138A 0.724338 139A 0.730449 140A 0.742248 141A 0.746580 142A 0.763320 143A 0.768924 144A 0.779317 145A 0.790084 146A 0.804500 147A 0.826437 148A 0.829814 149A 0.852859 150A 0.863024 151A 0.878158 152A 0.882972 153A 0.886692 154A 0.901666 155A 0.907899 156A 0.923407 157A 0.931791 158A 0.941751 159A 0.963562 160A 0.968135 161A 0.980571 162A 0.987660 163A 0.994410 164A 1.002590 165A 1.005824 166A 1.015862 167A 1.028138 168A 1.030739 169A 1.039446 170A 1.045149 171A 1.046842 172A 1.059527 173A 1.071529 174A 1.073037 175A 1.090331 176A 1.099746 177A 1.111761 178A 1.130441 179A 1.138042 180A 1.157174 181A 1.164933 182A 1.187757 183A 1.256094 184A 1.261150 185A 1.296658 186A 1.307606 187A 1.319875 188A 1.328514 189A 1.340234 190A 1.362093 191A 1.381468 192A 1.388226 193A 1.408052 194A 1.416509 195A 1.417352 196A 1.434694 197A 1.444538 198A 1.464636 199A 1.476155 200A 1.482277 201A 1.487785 202A 1.497913 203A 1.521998 204A 1.540353 205A 1.552467 206A 1.554900 207A 1.560520 208A 1.563252 209A 1.575115 210A 1.575717 211A 1.596236 212A 1.604123 213A 1.615046 214A 1.616657 215A 1.617068 216A 1.626553 217A 1.628450 218A 1.639261 219A 1.652636 220A 1.664762 221A 1.685619 222A 1.685852 223A 1.693326 224A 1.703396 225A 1.715312 226A 1.720923 227A 1.734498 228A 1.750000 229A 1.763063 230A 1.764956 231A 1.785627 232A 1.803416 233A 1.815764 234A 1.819174 235A 1.825599 236A 1.831803 237A 1.851074 238A 1.863969 239A 1.872448 240A 1.903635 241A 1.916187 242A 1.923376 243A 1.934889 244A 1.943078 245A 1.953686 246A 1.962632 247A 1.970187 248A 1.981633 249A 1.990711 250A 2.009551 251A 2.018543 252A 2.033780 253A 2.049049 254A 2.067266 255A 2.068811 256A 2.087433 257A 2.095542 258A 2.106490 259A 2.114506 260A 2.121380 261A 2.136732 262A 2.142999 263A 2.164366 264A 2.195203 265A 2.203226 266A 2.233874 267A 2.246405 268A 2.269123 269A 2.288522 270A 2.333910 271A 2.343357 272A 2.355226 273A 2.369251 274A 2.389564 275A 2.400231 276A 2.415296 277A 2.424499 278A 2.429498 279A 2.445897 280A 2.465602 281A 2.521444 282A 2.530242 283A 2.546729 284A 2.555429 285A 2.566896 286A 2.591697 287A 2.595033 288A 2.602492 289A 2.609515 290A 2.629962 291A 2.641731 292A 2.663388 293A 2.687285 294A 2.702600 295A 2.711311 296A 2.721391 297A 2.741827 298A 2.750938 299A 2.825173 300A 2.853307 301A 2.871622 302A 2.892108 303A 2.897460 304A 2.915523 305A 2.927445 306A 2.952816 307A 2.964110 308A 2.988511 309A 3.018314 310A 3.205587 311A 3.351189 312A 3.369986 313A 3.399335 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.29005845096140 => Energetics <= Nuclear Repulsion Energy = 1190.9628628913565080 One-Electron Energy = -3414.0186704099241979 Two-Electron Energy = 1537.5011614838801961 DFT Exchange-Correlation Energy = -87.7080086162739860 Empirical Dispersion Energy = -0.0274038000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2900584509615101 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.7642011 -0.4334698 2.3307312 Dipole Y : 0.3550437 -0.0468173 0.3082265 Dipole Z : 0.0041385 -1.2969273 -1.2927887 Magnitude : 2.6830234 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:55:29 2023 Module time: user time = 180.15 seconds = 3.00 minutes system time = 4.44 seconds = 0.07 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 14409.28 seconds = 240.15 minutes system time = 306.77 seconds = 5.11 minutes total time = 1435 seconds = 23.92 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:55:29 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.521682454242 0.814219105259 0.790555155890 12.000000000000 C -6.915268123423 0.951690921526 1.631870491052 12.000000000000 C -7.659691514596 -3.285004251328 0.221273275259 12.000000000000 N -8.719040457230 -1.077793405897 1.352740690030 14.003074004430 C -5.283170743509 -3.391924830014 -0.644505546747 12.000000000000 H -7.541801910748 2.539668322343 2.782095458048 1.007825032230 H -1.350544544898 2.711106809289 -0.135055336322 1.007825032230 N -2.602854369896 2.543641989269 1.323379723993 14.003074004430 N -3.657399609272 -1.253063812623 -0.706477645588 14.003074004430 H -3.263834149534 4.265440383499 1.842276393341 1.007825032230 H -1.809253660140 -1.692538964781 -0.328753407590 1.007825032230 H -4.458091342095 -5.147245083872 -1.350231944427 1.007825032230 H -10.289950211139 -0.512146600429 0.374066232528 1.007825032230 H -8.880708174231 -4.955554883233 0.151084785093 1.007825032230 N 2.033546706831 -2.351414549284 -1.462501848928 14.003074004430 C 3.528920934062 -4.207206524168 -0.188459632778 12.000000000000 H 1.325254402992 1.411101273269 -4.425554552504 1.007825032230 C 3.064537256627 4.390348142342 -2.686350763565 12.000000000000 C 3.044512090225 0.146715592323 -1.206289408066 12.000000000000 H 2.448710034032 5.745295208700 -4.114019625920 1.007825032230 C 5.275406357355 -3.603422340321 1.533890092849 12.000000000000 H 6.299788444442 -5.057617382461 2.576660448680 1.007825032230 N 5.797495493092 -1.065770189433 2.252909399305 14.003074004430 C 4.782707140672 0.746410773927 0.538918771212 12.000000000000 H 7.681199250981 -0.782316400540 2.577072332465 1.007825032230 N 1.738420936869 2.035290746667 -2.647744874760 14.003074004430 N 5.506005997581 3.299302430111 1.026183702773 14.003074004430 H 1.794427527991 -2.813494066783 -3.327332479361 1.007825032230 H 5.711930838313 6.831711936381 -0.926848167368 1.007825032230 C 4.815298254725 4.976581222789 -0.961248055261 12.000000000000 H 7.381506948207 3.440079584788 1.465661038494 1.007825032230 H 3.055258654414 -6.172106729888 -0.605398735634 1.007825032230 Nuclear repulsion = 1190.962862891356508 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661870 Total Blocks = 4782 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003532580516 0.002303132120 0.006529140871 2 0.005145850527 0.001230816028 -0.001700761263 3 0.004379391406 -0.000246841422 -0.001710983652 4 -0.001478441283 0.004399910328 0.001694339019 5 -0.003970325327 -0.001552647775 0.000672704849 6 0.000112047419 -0.001504272734 -0.000609446040 7 -0.000570764071 -0.000212972782 0.003258778165 8 -0.001835903697 0.001191690284 -0.002448525384 9 0.001317449862 -0.000651673252 -0.002411400281 10 0.000705804010 -0.001843000350 -0.001823647724 11 0.000420473946 0.000839434520 0.000713580499 12 0.000913472960 -0.000191745180 -0.000109253900 13 -0.000372836702 -0.000827308195 0.000113266436 14 -0.000842503613 -0.002170003951 -0.000599638154 15 0.000003327782 -0.000509371641 -0.001832171130 16 0.001759872546 0.002557327581 0.002055382919 17 0.000165751942 0.000325894008 0.000999056386 18 0.002067709518 -0.000071903458 0.003428812340 19 -0.000400220431 -0.000048104991 0.002044855895 20 -0.000366039892 0.000630105950 -0.001316961163 21 -0.002265364954 -0.001190506856 -0.002384346095 22 0.000911022621 -0.000548864577 0.000151972995 23 0.001204163760 0.000532642667 0.001627232942 24 -0.002117714137 -0.000845892039 -0.001603152568 25 -0.000121419728 0.000119841950 0.000707398875 26 -0.000805223821 -0.001071276288 -0.004002910027 27 0.001382236320 0.000555408864 0.001681076423 28 -0.000187667040 -0.000003749612 0.000110998900 29 0.000666003497 0.000426934978 -0.000108471327 30 -0.002215235173 -0.000153588454 -0.002616627482 31 0.000078419735 0.000143298678 0.000421493200 32 -0.000154001307 -0.001662567427 -0.000896644298 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:55:38 2023 Module time: user time = 77.03 seconds = 1.28 minutes system time = 1.88 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 14486.92 seconds = 241.45 minutes system time = 308.68 seconds = 5.14 minutes total time = 1444 seconds = 24.07 minutes Psi4 stopped on: Monday, 04 September 2023 02:55PM Psi4 wall time for execution: 0:00:25.89 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.521682454241823, 0.8142191052588713, 0.7905551558903386, -6.915268123423007, 0.9516909215262103, 1.631870491052409, -7.65969151459567, -3.285004251327562, 0.2212732752590732, -8.71904045723004, -1.0777934058965193, 1.3527406900299, -5.283170743508538, -3.391924830014052, -0.6445055467467414, -7.541801910747533, 2.539668322343346, 2.782095458048486, -1.3505445448977904, 2.7111068092888764, -0.13505533632172725, -2.6028543698957862, 2.543641989268694, 1.323379723992613, -3.657399609271685, -1.25306381262317, -0.7064776455881062, -3.263834149533528, 4.2654403834994525, 1.8422763933414041, -1.809253660140175, -1.692538964781258, -0.32875340758967253, -4.458091342094599, -5.147245083871861, -1.3502319444265114, -10.289950211138953, -0.5121466004294715, 0.374066232528411, -8.880708174230522, -4.955554883232557, 0.15108478509336865, 2.033546706830706, -2.351414549283848, -1.4625018489277954, 3.5289209340617504, -4.207206524168119, -0.1884596327776012, 1.3252544029915698, 1.411101273269452, -4.42555455250386, 3.0645372566274856, 4.390348142342426, -2.686350763564584, 3.0445120902245475, 0.1467155923229961, -1.2062894080658093, 2.448710034032289, 5.745295208700024, -4.114019625919975, 5.275406357354803, -3.603422340321457, 1.5338900928486354, 6.299788444441502, -5.057617382460806, 2.5766604486797453, 5.7974954930920335, -1.0657701894333969, 2.2529093993046856, 4.782707140671969, 0.746410773926669, 0.5389187712121416, 7.681199250980582, -0.7823164005395012, 2.577072332464571, 1.738420936869249, 2.035290746666745, -2.647744874759934, 5.506005997581208, 3.2993024301108513, 1.026183702773254, 1.7944275279914301, -2.813494066783228, -3.327332479361422, 5.711930838313311, 6.831711936380764, -0.9268481673679522, 4.81529825472542, 4.976581222788824, -0.9612480552606761, 7.381506948207315, 3.440079584788475, 1.46566103849357, 3.055258654413619, -6.1721067298881485, -0.6053987356342093], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:55:38 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.521682454242 0.814219105259 0.790555155890 12.000000000000 C -6.915268123423 0.951690921526 1.631870491052 12.000000000000 C -7.659691514596 -3.285004251328 0.221273275259 12.000000000000 N -8.719040457230 -1.077793405897 1.352740690030 14.003074004430 C -5.283170743509 -3.391924830014 -0.644505546747 12.000000000000 H -7.541801910748 2.539668322343 2.782095458048 1.007825032230 H -1.350544544898 2.711106809289 -0.135055336322 1.007825032230 N -2.602854369896 2.543641989269 1.323379723993 14.003074004430 N -3.657399609272 -1.253063812623 -0.706477645588 14.003074004430 H -3.263834149534 4.265440383499 1.842276393341 1.007825032230 H -1.809253660140 -1.692538964781 -0.328753407590 1.007825032230 H -4.458091342095 -5.147245083872 -1.350231944427 1.007825032230 H -10.289950211139 -0.512146600429 0.374066232528 1.007825032230 H -8.880708174231 -4.955554883233 0.151084785093 1.007825032230 Gh(N) 2.033546706831 -2.351414549284 -1.462501848928 14.003074004430 Gh(C) 3.528920934062 -4.207206524168 -0.188459632778 12.000000000000 Gh(H) 1.325254402992 1.411101273269 -4.425554552504 1.007825032230 Gh(C) 3.064537256627 4.390348142342 -2.686350763565 12.000000000000 Gh(C) 3.044512090225 0.146715592323 -1.206289408066 12.000000000000 Gh(H) 2.448710034032 5.745295208700 -4.114019625920 1.007825032230 Gh(C) 5.275406357355 -3.603422340321 1.533890092849 12.000000000000 Gh(H) 6.299788444442 -5.057617382461 2.576660448680 1.007825032230 Gh(N) 5.797495493092 -1.065770189433 2.252909399305 14.003074004430 Gh(C) 4.782707140672 0.746410773927 0.538918771212 12.000000000000 Gh(H) 7.681199250981 -0.782316400540 2.577072332465 1.007825032230 Gh(N) 1.738420936869 2.035290746667 -2.647744874760 14.003074004430 Gh(N) 5.506005997581 3.299302430111 1.026183702773 14.003074004430 Gh(H) 1.794427527991 -2.813494066783 -3.327332479361 1.007825032230 Gh(H) 5.711930838313 6.831711936381 -0.926848167368 1.007825032230 Gh(C) 4.815298254725 4.976581222789 -0.961248055261 12.000000000000 Gh(H) 7.381506948207 3.440079584788 1.465661038494 1.007825032230 Gh(H) 3.055258654414 -6.172106729888 -0.605398735634 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02673 B = 0.00909 C = 0.00766 [cm^-1] Rotational constants: A = 801.34625 B = 272.52555 C = 229.70948 [MHz] Nuclear repulsion = 295.348839459349563 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661870 Total Blocks = 4782 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.477 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2536 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7716 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.111 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2918586273E-04. Reciprocal condition number of the overlap matrix is 1.6307543532E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.50639194160431 -3.20506e+02 0.00000e+00 @DF-RKS iter 1: -320.40917438400214 9.72176e-02 2.99266e-03 DIIS/ADIIS @DF-RKS iter 2: -319.41363740415051 9.95537e-01 4.64294e-03 DIIS/ADIIS @DF-RKS iter 3: -320.79617357855057 -1.38254e+00 1.11091e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85387617502005 -5.77026e-02 4.61244e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86136297596590 -7.48680e-03 2.36832e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86391404103750 -2.55107e-03 8.63175e-05 DIIS @DF-RKS iter 7: -320.86427922362753 -3.65183e-04 1.57576e-05 DIIS @DF-RKS iter 8: -320.86428714845545 -7.92483e-06 9.18394e-06 DIIS @DF-RKS iter 9: -320.86429095607934 -3.80762e-06 1.35871e-06 DIIS @DF-RKS iter 10: -320.86429102208291 -6.60036e-08 7.03103e-07 DIIS @DF-RKS iter 11: -320.86429104542196 -2.33391e-08 1.25765e-07 DIIS @DF-RKS iter 12: -320.86429104628462 -8.62656e-10 2.70655e-08 DIIS @DF-RKS iter 13: -320.86429104632737 -4.27463e-11 1.12675e-08 DIIS @DF-RKS iter 14: -320.86429104633271 -5.34328e-12 3.66591e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000524281 ; deviation = 5.243e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339111 2A -14.336121 3A -14.321585 4A -10.237922 5A -10.200960 6A -10.195633 7A -10.179402 8A -0.959527 9A -0.900284 10A -0.871968 11A -0.735362 12A -0.683075 13A -0.611358 14A -0.535930 15A -0.516930 16A -0.509387 17A -0.468097 18A -0.450883 19A -0.427336 20A -0.403515 21A -0.383152 22A -0.360990 23A -0.314159 24A -0.283340 25A -0.221787 26A -0.145720 Virtual: 27A 0.013517 28A 0.026838 29A 0.047993 30A 0.073104 31A 0.085569 32A 0.092294 33A 0.103322 34A 0.105943 35A 0.121634 36A 0.132106 37A 0.137388 38A 0.145019 39A 0.154486 40A 0.168327 41A 0.198778 42A 0.211018 43A 0.217035 44A 0.228361 45A 0.242211 46A 0.256308 47A 0.271990 48A 0.283570 49A 0.290411 50A 0.320584 51A 0.331606 52A 0.337819 53A 0.341787 54A 0.346196 55A 0.397621 56A 0.402954 57A 0.405394 58A 0.415314 59A 0.424822 60A 0.440358 61A 0.445830 62A 0.459206 63A 0.463348 64A 0.472615 65A 0.481898 66A 0.496464 67A 0.500677 68A 0.506768 69A 0.524940 70A 0.527078 71A 0.537517 72A 0.547445 73A 0.548110 74A 0.561369 75A 0.574414 76A 0.594521 77A 0.599962 78A 0.609185 79A 0.619091 80A 0.624962 81A 0.633739 82A 0.644762 83A 0.651054 84A 0.674894 85A 0.687709 86A 0.696516 87A 0.704232 88A 0.711923 89A 0.714955 90A 0.731345 91A 0.735230 92A 0.752017 93A 0.760212 94A 0.769568 95A 0.777645 96A 0.792102 97A 0.804502 98A 0.816207 99A 0.827161 100A 0.839988 101A 0.844842 102A 0.860495 103A 0.873670 104A 0.894117 105A 0.907657 106A 0.919758 107A 0.926574 108A 0.936555 109A 0.967281 110A 0.976549 111A 0.978597 112A 0.990733 113A 1.016910 114A 1.018322 115A 1.024241 116A 1.040144 117A 1.045525 118A 1.046053 119A 1.072060 120A 1.074946 121A 1.087928 122A 1.132656 123A 1.147370 124A 1.163527 125A 1.199331 126A 1.258495 127A 1.301458 128A 1.331079 129A 1.358517 130A 1.388303 131A 1.395316 132A 1.413315 133A 1.428331 134A 1.435916 135A 1.455605 136A 1.463395 137A 1.499593 138A 1.531188 139A 1.551436 140A 1.574645 141A 1.582829 142A 1.590129 143A 1.614933 144A 1.633104 145A 1.639067 146A 1.646268 147A 1.654941 148A 1.667142 149A 1.675694 150A 1.700927 151A 1.711830 152A 1.712066 153A 1.729027 154A 1.735199 155A 1.745997 156A 1.749906 157A 1.754278 158A 1.769680 159A 1.772507 160A 1.781486 161A 1.801615 162A 1.817311 163A 1.822792 164A 1.834161 165A 1.849226 166A 1.867858 167A 1.884588 168A 1.901918 169A 1.921165 170A 1.931669 171A 1.941280 172A 1.951968 173A 1.959875 174A 1.967607 175A 1.970408 176A 1.988333 177A 1.991272 178A 2.004171 179A 2.018167 180A 2.021724 181A 2.028405 182A 2.043264 183A 2.048218 184A 2.058238 185A 2.062965 186A 2.074673 187A 2.081872 188A 2.090706 189A 2.091957 190A 2.097179 191A 2.116871 192A 2.120960 193A 2.141579 194A 2.162030 195A 2.186848 196A 2.195007 197A 2.203746 198A 2.208972 199A 2.225591 200A 2.242067 201A 2.245816 202A 2.254344 203A 2.266457 204A 2.303669 205A 2.307863 206A 2.326942 207A 2.342893 208A 2.355140 209A 2.363272 210A 2.375449 211A 2.388089 212A 2.398569 213A 2.403103 214A 2.423333 215A 2.435976 216A 2.441797 217A 2.459203 218A 2.496303 219A 2.498126 220A 2.508510 221A 2.519168 222A 2.529457 223A 2.561804 224A 2.563442 225A 2.567525 226A 2.588509 227A 2.592922 228A 2.612655 229A 2.636021 230A 2.651429 231A 2.667721 232A 2.685840 233A 2.694918 234A 2.699069 235A 2.703381 236A 2.726716 237A 2.755008 238A 2.764627 239A 2.770427 240A 2.789195 241A 2.803941 242A 2.830904 243A 2.856146 244A 2.883603 245A 2.904296 246A 2.914975 247A 2.934655 248A 2.952653 249A 2.965260 250A 2.989007 251A 3.011043 252A 3.048187 253A 3.091172 254A 3.123971 255A 3.129513 256A 3.169592 257A 3.200908 258A 3.206089 259A 3.224094 260A 3.235207 261A 3.246805 262A 3.363183 263A 3.371735 264A 3.422767 265A 3.519478 266A 3.581345 267A 3.646640 268A 3.679015 269A 3.684894 270A 3.727672 271A 3.749009 272A 3.765475 273A 3.790787 274A 3.798088 275A 3.866300 276A 3.935183 277A 3.951276 278A 4.044430 279A 4.065434 280A 4.159749 281A 4.237254 282A 4.239565 283A 4.317450 284A 4.422242 285A 4.455282 286A 4.507957 287A 4.606214 288A 4.616911 289A 4.708535 290A 4.749326 291A 4.757635 292A 4.781783 293A 5.129583 294A 5.174591 295A 5.442836 296A 5.502065 297A 5.524659 298A 5.686507 299A 5.736382 300A 5.785571 301A 5.798221 302A 5.884650 303A 5.954090 304A 18.112288 305A 18.139238 306A 18.197261 307A 18.608942 308A 18.686369 309A 18.761909 310A 25.224184 311A 25.260985 312A 25.306562 313A 25.346182 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86429104633271 => Energetics <= Nuclear Repulsion Energy = 295.3488394593495627 One-Electron Energy = -1018.9964919880916341 Two-Electron Energy = 439.2866063526623179 DFT Exchange-Correlation Energy = -36.4957196402529291 Empirical Dispersion Energy = -0.0075252300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8642910463327667 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.1406252 -288.7281221 0.4125031 Dipole Y : 31.2051582 -30.7678909 0.4372673 Dipole Z : -29.5149063 29.1181418 -0.3967645 Magnitude : 0.7202663 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:55:54 2023 Module time: user time = 164.07 seconds = 2.73 minutes system time = 2.99 seconds = 0.05 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 14652.20 seconds = 244.20 minutes system time = 311.71 seconds = 5.20 minutes total time = 1460 seconds = 24.33 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:55:54 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.521682454242 0.814219105259 0.790555155890 12.000000000000 C -6.915268123423 0.951690921526 1.631870491052 12.000000000000 C -7.659691514596 -3.285004251328 0.221273275259 12.000000000000 N -8.719040457230 -1.077793405897 1.352740690030 14.003074004430 C -5.283170743509 -3.391924830014 -0.644505546747 12.000000000000 H -7.541801910748 2.539668322343 2.782095458048 1.007825032230 H -1.350544544898 2.711106809289 -0.135055336322 1.007825032230 N -2.602854369896 2.543641989269 1.323379723993 14.003074004430 N -3.657399609272 -1.253063812623 -0.706477645588 14.003074004430 H -3.263834149534 4.265440383499 1.842276393341 1.007825032230 H -1.809253660140 -1.692538964781 -0.328753407590 1.007825032230 H -4.458091342095 -5.147245083872 -1.350231944427 1.007825032230 H -10.289950211139 -0.512146600429 0.374066232528 1.007825032230 H -8.880708174231 -4.955554883233 0.151084785093 1.007825032230 Gh(N) 2.033546706831 -2.351414549284 -1.462501848928 14.003074004430 Gh(C) 3.528920934062 -4.207206524168 -0.188459632778 12.000000000000 Gh(H) 1.325254402992 1.411101273269 -4.425554552504 1.007825032230 Gh(C) 3.064537256627 4.390348142342 -2.686350763565 12.000000000000 Gh(C) 3.044512090225 0.146715592323 -1.206289408066 12.000000000000 Gh(H) 2.448710034032 5.745295208700 -4.114019625920 1.007825032230 Gh(C) 5.275406357355 -3.603422340321 1.533890092849 12.000000000000 Gh(H) 6.299788444442 -5.057617382461 2.576660448680 1.007825032230 Gh(N) 5.797495493092 -1.065770189433 2.252909399305 14.003074004430 Gh(C) 4.782707140672 0.746410773927 0.538918771212 12.000000000000 Gh(H) 7.681199250981 -0.782316400540 2.577072332465 1.007825032230 Gh(N) 1.738420936869 2.035290746667 -2.647744874760 14.003074004430 Gh(N) 5.506005997581 3.299302430111 1.026183702773 14.003074004430 Gh(H) 1.794427527991 -2.813494066783 -3.327332479361 1.007825032230 Gh(H) 5.711930838313 6.831711936381 -0.926848167368 1.007825032230 Gh(C) 4.815298254725 4.976581222789 -0.961248055261 12.000000000000 Gh(H) 7.381506948207 3.440079584788 1.465661038494 1.007825032230 Gh(H) 3.055258654414 -6.172106729888 -0.605398735634 1.007825032230 Nuclear repulsion = 295.348839459349563 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661870 Total Blocks = 4782 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000252870217 0.004613420917 0.006613943625 2 0.004593189048 0.002948482824 -0.001271043078 3 0.003252611206 -0.001477404281 -0.001958347510 4 -0.003433283197 0.003047086737 0.002375439337 5 -0.002273765808 0.003307055330 0.001062651783 6 0.000142290956 -0.001762755141 0.000117022479 7 0.003548759892 -0.003014376744 0.001055014374 8 -0.007142563174 0.001389833770 -0.002255259938 9 -0.003618437378 -0.002293606017 0.000090828684 10 -0.000321172416 -0.002678845136 -0.001031617252 11 0.004412265180 0.000321122359 -0.003217856472 12 0.001406339123 -0.000763327528 0.000091090230 13 -0.000434021414 -0.000983347921 -0.000810899893 14 -0.001254935412 -0.002498349354 -0.000418581889 15 0.000279236338 -0.000116528006 0.000076983782 16 0.000041563759 -0.000032013527 0.000004281792 17 0.000251943283 0.000048689433 -0.000130097929 18 0.000042252409 0.000020841437 -0.000009010631 19 0.000262541297 -0.000149745291 -0.000238564838 20 0.000008882479 0.000001248410 -0.000009146703 21 0.000008125042 -0.000001471039 0.000016252166 22 -0.000000723906 -0.000002283783 0.000000552618 23 0.000017009312 -0.000011299705 0.000002483750 24 0.000066865133 -0.000025524807 -0.000033651078 25 0.000000193182 0.000000600105 -0.000000335189 26 0.000153587591 0.000121661842 -0.000053153673 27 0.000016321748 0.000029277109 0.000022744913 28 0.000170218908 -0.000040516143 -0.000057626395 29 -0.000003111745 0.000004281705 0.000004983990 30 0.000051401258 0.000004939740 -0.000028587415 31 0.000000762976 -0.000000747327 -0.000000602502 32 0.000005619908 -0.000004268808 -0.000002546653 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:56:02 2023 Module time: user time = 76.25 seconds = 1.27 minutes system time = 1.57 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 14729.02 seconds = 245.48 minutes system time = 313.31 seconds = 5.22 minutes total time = 1468 seconds = 24.47 minutes Psi4 stopped on: Monday, 04 September 2023 02:56PM Psi4 wall time for execution: 0:00:24.25 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.521682454241823, 0.8142191052588713, 0.7905551558903386, -6.915268123423007, 0.9516909215262103, 1.631870491052409, -7.65969151459567, -3.285004251327562, 0.2212732752590732, -8.71904045723004, -1.0777934058965193, 1.3527406900299, -5.283170743508538, -3.391924830014052, -0.6445055467467414, -7.541801910747533, 2.539668322343346, 2.782095458048486, -1.3505445448977904, 2.7111068092888764, -0.13505533632172725, -2.6028543698957862, 2.543641989268694, 1.323379723992613, -3.657399609271685, -1.25306381262317, -0.7064776455881062, -3.263834149533528, 4.2654403834994525, 1.8422763933414041, -1.809253660140175, -1.692538964781258, -0.32875340758967253, -4.458091342094599, -5.147245083871861, -1.3502319444265114, -10.289950211138953, -0.5121466004294715, 0.374066232528411, -8.880708174230522, -4.955554883232557, 0.15108478509336865, 2.033546706830706, -2.351414549283848, -1.4625018489277954, 3.5289209340617504, -4.207206524168119, -0.1884596327776012, 1.3252544029915698, 1.411101273269452, -4.42555455250386, 3.0645372566274856, 4.390348142342426, -2.686350763564584, 3.0445120902245475, 0.1467155923229961, -1.2062894080658093, 2.448710034032289, 5.745295208700024, -4.114019625919975, 5.275406357354803, -3.603422340321457, 1.5338900928486354, 6.299788444441502, -5.057617382460806, 2.5766604486797453, 5.7974954930920335, -1.0657701894333969, 2.2529093993046856, 4.782707140671969, 0.746410773926669, 0.5389187712121416, 7.681199250980582, -0.7823164005395012, 2.577072332464571, 1.738420936869249, 2.035290746666745, -2.647744874759934, 5.506005997581208, 3.2993024301108513, 1.026183702773254, 1.7944275279914301, -2.813494066783228, -3.327332479361422, 5.711930838313311, 6.831711936380764, -0.9268481673679522, 4.81529825472542, 4.976581222788824, -0.9612480552606761, 7.381506948207315, 3.440079584788475, 1.46566103849357, 3.055258654413619, -6.1721067298881485, -0.6053987356342093], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:56:02 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.521682454242 0.814219105259 0.790555155890 12.000000000000 Gh(C) -6.915268123423 0.951690921526 1.631870491052 12.000000000000 Gh(C) -7.659691514596 -3.285004251328 0.221273275259 12.000000000000 Gh(N) -8.719040457230 -1.077793405897 1.352740690030 14.003074004430 Gh(C) -5.283170743509 -3.391924830014 -0.644505546747 12.000000000000 Gh(H) -7.541801910748 2.539668322343 2.782095458048 1.007825032230 Gh(H) -1.350544544898 2.711106809289 -0.135055336322 1.007825032230 Gh(N) -2.602854369896 2.543641989269 1.323379723993 14.003074004430 Gh(N) -3.657399609272 -1.253063812623 -0.706477645588 14.003074004430 Gh(H) -3.263834149534 4.265440383499 1.842276393341 1.007825032230 Gh(H) -1.809253660140 -1.692538964781 -0.328753407590 1.007825032230 Gh(H) -4.458091342095 -5.147245083872 -1.350231944427 1.007825032230 Gh(H) -10.289950211139 -0.512146600429 0.374066232528 1.007825032230 Gh(H) -8.880708174231 -4.955554883233 0.151084785093 1.007825032230 N 2.033546706831 -2.351414549284 -1.462501848928 14.003074004430 C 3.528920934062 -4.207206524168 -0.188459632778 12.000000000000 H 1.325254402992 1.411101273269 -4.425554552504 1.007825032230 C 3.064537256627 4.390348142342 -2.686350763565 12.000000000000 C 3.044512090225 0.146715592323 -1.206289408066 12.000000000000 H 2.448710034032 5.745295208700 -4.114019625920 1.007825032230 C 5.275406357355 -3.603422340321 1.533890092849 12.000000000000 H 6.299788444442 -5.057617382461 2.576660448680 1.007825032230 N 5.797495493092 -1.065770189433 2.252909399305 14.003074004430 C 4.782707140672 0.746410773927 0.538918771212 12.000000000000 H 7.681199250981 -0.782316400540 2.577072332465 1.007825032230 N 1.738420936869 2.035290746667 -2.647744874760 14.003074004430 N 5.506005997581 3.299302430111 1.026183702773 14.003074004430 H 1.794427527991 -2.813494066783 -3.327332479361 1.007825032230 H 5.711930838313 6.831711936381 -0.926848167368 1.007825032230 C 4.815298254725 4.976581222789 -0.961248055261 12.000000000000 H 7.381506948207 3.440079584788 1.465661038494 1.007825032230 H 3.055258654414 -6.172106729888 -0.605398735634 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02673 B = 0.00909 C = 0.00766 [cm^-1] Rotational constants: A = 801.34625 B = 272.52555 C = 229.70948 [MHz] Nuclear repulsion = 519.539821103147233 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661870 Total Blocks = 4782 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.941 GiB; user supplied 2.477 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2536 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.7716 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.111 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2918586273E-04. Reciprocal condition number of the overlap matrix is 1.6307543532E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.21675740401912 -4.52217e+02 0.00000e+00 @DF-RKS iter 1: -451.88329926046350 3.33458e-01 3.17420e-03 DIIS/ADIIS @DF-RKS iter 2: -451.67311865818243 2.10181e-01 3.87882e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40517247419746 -7.32054e-01 3.75010e-04 DIIS/ADIIS @DF-RKS iter 4: -452.41016986543201 -4.99739e-03 1.82410e-04 DIIS/ADIIS @DF-RKS iter 5: -452.41161846316891 -1.44860e-03 5.63649e-05 DIIS @DF-RKS iter 6: -452.41169249950673 -7.40363e-05 3.98381e-05 DIIS @DF-RKS iter 7: -452.41177680901131 -8.43095e-05 3.64484e-06 DIIS @DF-RKS iter 8: -452.41177730180118 -4.92790e-07 1.90488e-06 DIIS @DF-RKS iter 9: -452.41177746896790 -1.67167e-07 4.00756e-07 DIIS @DF-RKS iter 10: -452.41177747495124 -5.98334e-09 2.16503e-07 DIIS @DF-RKS iter 11: -452.41177747726613 -2.31489e-09 5.20653e-08 DIIS @DF-RKS iter 12: -452.41177747742000 -1.53875e-10 1.14152e-08 DIIS @DF-RKS iter 13: -452.41177747742677 -6.76437e-12 3.85240e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000119415 ; deviation = 1.194e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.342472 2A -14.342115 3A -14.341318 4A -14.341137 5A -10.228832 6A -10.226169 7A -10.207611 8A -10.206251 9A -10.206095 10A -10.205332 11A -0.979047 12A -0.925867 13A -0.921847 14A -0.872697 15A -0.760509 16A -0.707492 17A -0.692964 18A -0.635155 19A -0.559591 20A -0.550596 21A -0.525154 22A -0.513338 23A -0.480705 24A -0.477751 25A -0.450104 26A -0.440297 27A -0.421573 28A -0.410303 29A -0.365468 30A -0.361501 31A -0.353269 32A -0.341698 33A -0.290530 34A -0.262869 35A -0.181135 36A -0.133149 Virtual: 37A 0.008127 38A 0.036605 39A 0.047322 40A 0.056431 41A 0.060528 42A 0.081165 43A 0.094154 44A 0.101915 45A 0.116906 46A 0.119326 47A 0.123147 48A 0.128475 49A 0.141422 50A 0.159442 51A 0.177608 52A 0.186515 53A 0.202365 54A 0.218934 55A 0.226563 56A 0.232670 57A 0.240112 58A 0.267713 59A 0.285201 60A 0.294037 61A 0.302446 62A 0.306005 63A 0.333129 64A 0.340620 65A 0.374181 66A 0.383805 67A 0.397260 68A 0.403422 69A 0.409033 70A 0.419398 71A 0.434389 72A 0.438555 73A 0.458890 74A 0.461344 75A 0.473565 76A 0.476475 77A 0.491119 78A 0.494978 79A 0.507777 80A 0.511636 81A 0.521582 82A 0.534683 83A 0.542142 84A 0.552600 85A 0.555221 86A 0.557533 87A 0.574865 88A 0.578951 89A 0.587060 90A 0.589903 91A 0.615948 92A 0.624444 93A 0.630120 94A 0.637210 95A 0.651125 96A 0.654046 97A 0.665983 98A 0.671962 99A 0.680743 100A 0.687471 101A 0.698835 102A 0.714852 103A 0.723705 104A 0.731270 105A 0.752111 106A 0.756221 107A 0.760525 108A 0.766336 109A 0.772378 110A 0.798440 111A 0.803952 112A 0.813133 113A 0.837561 114A 0.849037 115A 0.860496 116A 0.866652 117A 0.892186 118A 0.899334 119A 0.918465 120A 0.932455 121A 0.942156 122A 0.965179 123A 0.971364 124A 0.987715 125A 0.996485 126A 1.005015 127A 1.012219 128A 1.017426 129A 1.031649 130A 1.037839 131A 1.047305 132A 1.052364 133A 1.061450 134A 1.070043 135A 1.080282 136A 1.091001 137A 1.134544 138A 1.145269 139A 1.147077 140A 1.172370 141A 1.267787 142A 1.274823 143A 1.317790 144A 1.329300 145A 1.332710 146A 1.392312 147A 1.411377 148A 1.413752 149A 1.421385 150A 1.425661 151A 1.435258 152A 1.449580 153A 1.494447 154A 1.497698 155A 1.539969 156A 1.562847 157A 1.568632 158A 1.571264 159A 1.582520 160A 1.604061 161A 1.615161 162A 1.618064 163A 1.627165 164A 1.628938 165A 1.635967 166A 1.651647 167A 1.660713 168A 1.676122 169A 1.681909 170A 1.696172 171A 1.706869 172A 1.711128 173A 1.729363 174A 1.736782 175A 1.742354 176A 1.756588 177A 1.767326 178A 1.773061 179A 1.778243 180A 1.794962 181A 1.809364 182A 1.825421 183A 1.834216 184A 1.839563 185A 1.855365 186A 1.863224 187A 1.892478 188A 1.914814 189A 1.935373 190A 1.943741 191A 1.946307 192A 1.952459 193A 1.958686 194A 1.963903 195A 1.972787 196A 1.979457 197A 1.993205 198A 2.000971 199A 2.012276 200A 2.040675 201A 2.041757 202A 2.055334 203A 2.067526 204A 2.084108 205A 2.094329 206A 2.101206 207A 2.111186 208A 2.113982 209A 2.132039 210A 2.139790 211A 2.149366 212A 2.167909 213A 2.177230 214A 2.192666 215A 2.208009 216A 2.225844 217A 2.232347 218A 2.245214 219A 2.256726 220A 2.268350 221A 2.286950 222A 2.308727 223A 2.321421 224A 2.346844 225A 2.356258 226A 2.360870 227A 2.372048 228A 2.386389 229A 2.394527 230A 2.399464 231A 2.406976 232A 2.422222 233A 2.434657 234A 2.444636 235A 2.455476 236A 2.467408 237A 2.509141 238A 2.521140 239A 2.533355 240A 2.539801 241A 2.544013 242A 2.570767 243A 2.579836 244A 2.599569 245A 2.609388 246A 2.623356 247A 2.633264 248A 2.639260 249A 2.669593 250A 2.675850 251A 2.696667 252A 2.719587 253A 2.726757 254A 2.750436 255A 2.758298 256A 2.788529 257A 2.791080 258A 2.840096 259A 2.869932 260A 2.883056 261A 2.897261 262A 2.907247 263A 2.927917 264A 2.941909 265A 2.953955 266A 2.965755 267A 3.004237 268A 3.019452 269A 3.076445 270A 3.099061 271A 3.193576 272A 3.232726 273A 3.243341 274A 3.310992 275A 3.365159 276A 3.380428 277A 3.385535 278A 3.605201 279A 3.628317 280A 3.638734 281A 3.682808 282A 3.699758 283A 3.719465 284A 3.730721 285A 3.807650 286A 3.871886 287A 3.898996 288A 4.049867 289A 4.097978 290A 4.166345 291A 4.302577 292A 4.344120 293A 4.421681 294A 4.468279 295A 4.636258 296A 4.747538 297A 4.786590 298A 4.833430 299A 5.166421 300A 5.446783 301A 5.523905 302A 5.716534 303A 5.768478 304A 5.860570 305A 5.967566 306A 6.032499 307A 18.104005 308A 18.146872 309A 18.601556 310A 18.703783 311A 25.238693 312A 25.319581 313A 25.355458 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41177747742677 => Energetics <= Nuclear Repulsion Energy = 519.5398211031472329 One-Electron Energy = -1642.5680672265159501 Two-Electron Energy = 721.8182464015208097 DFT Exchange-Correlation Energy = -51.1898885855788350 Empirical Dispersion Energy = -0.0118891700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4117774774267673 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.1537237 288.2946522 1.1409285 Dipole Y : -30.9105428 30.7210737 -0.1894691 Dipole Z : 29.5565285 -30.4150691 -0.8585406 Magnitude : 1.4403848 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:56:17 2023 Module time: user time = 152.99 seconds = 2.55 minutes system time = 3.32 seconds = 0.06 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 14883.30 seconds = 248.06 minutes system time = 316.68 seconds = 5.28 minutes total time = 1483 seconds = 24.72 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:56:17 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.521682454242 0.814219105259 0.790555155890 12.000000000000 Gh(C) -6.915268123423 0.951690921526 1.631870491052 12.000000000000 Gh(C) -7.659691514596 -3.285004251328 0.221273275259 12.000000000000 Gh(N) -8.719040457230 -1.077793405897 1.352740690030 14.003074004430 Gh(C) -5.283170743509 -3.391924830014 -0.644505546747 12.000000000000 Gh(H) -7.541801910748 2.539668322343 2.782095458048 1.007825032230 Gh(H) -1.350544544898 2.711106809289 -0.135055336322 1.007825032230 Gh(N) -2.602854369896 2.543641989269 1.323379723993 14.003074004430 Gh(N) -3.657399609272 -1.253063812623 -0.706477645588 14.003074004430 Gh(H) -3.263834149534 4.265440383499 1.842276393341 1.007825032230 Gh(H) -1.809253660140 -1.692538964781 -0.328753407590 1.007825032230 Gh(H) -4.458091342095 -5.147245083872 -1.350231944427 1.007825032230 Gh(H) -10.289950211139 -0.512146600429 0.374066232528 1.007825032230 Gh(H) -8.880708174231 -4.955554883233 0.151084785093 1.007825032230 N 2.033546706831 -2.351414549284 -1.462501848928 14.003074004430 C 3.528920934062 -4.207206524168 -0.188459632778 12.000000000000 H 1.325254402992 1.411101273269 -4.425554552504 1.007825032230 C 3.064537256627 4.390348142342 -2.686350763565 12.000000000000 C 3.044512090225 0.146715592323 -1.206289408066 12.000000000000 H 2.448710034032 5.745295208700 -4.114019625920 1.007825032230 C 5.275406357355 -3.603422340321 1.533890092849 12.000000000000 H 6.299788444442 -5.057617382461 2.576660448680 1.007825032230 N 5.797495493092 -1.065770189433 2.252909399305 14.003074004430 C 4.782707140672 0.746410773927 0.538918771212 12.000000000000 H 7.681199250981 -0.782316400540 2.577072332465 1.007825032230 N 1.738420936869 2.035290746667 -2.647744874760 14.003074004430 N 5.506005997581 3.299302430111 1.026183702773 14.003074004430 H 1.794427527991 -2.813494066783 -3.327332479361 1.007825032230 H 5.711930838313 6.831711936381 -0.926848167368 1.007825032230 C 4.815298254725 4.976581222789 -0.961248055261 12.000000000000 H 7.381506948207 3.440079584788 1.465661038494 1.007825032230 H 3.055258654414 -6.172106729888 -0.605398735634 1.007825032230 Nuclear repulsion = 519.539821103147233 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661870 Total Blocks = 4782 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000090847881 0.000038073476 -0.000079875616 2 -0.000022117132 0.000000285300 0.000027476753 3 -0.000018433472 -0.000004313853 0.000008770365 4 0.000004901043 -0.000001205103 -0.000001456888 5 -0.000042265248 0.000011292103 -0.000008905118 6 0.000002076984 0.000001582765 -0.000000595683 7 -0.000185249315 0.000274966510 0.000517233045 8 -0.000119924342 -0.000092697848 0.000168160087 9 -0.000197924947 0.000017641616 -0.000085837896 10 -0.000046460064 0.000004005283 0.000025260469 11 -0.000349281879 0.000052424550 0.000920441745 12 -0.000075181781 -0.000034228941 0.000014055054 13 -0.000000340472 -0.000000199998 0.000000089955 14 -0.000000261353 0.000000169568 0.000000052645 15 -0.001413024881 -0.000240580610 -0.001856662925 16 0.003738580885 0.000217077517 0.003901482995 17 -0.000972843264 0.000164851829 0.000971022825 18 0.004207857117 0.002983248098 0.002962121210 19 0.003788622484 0.000216665012 0.002903855842 20 -0.000379238180 0.000383926701 -0.001313864663 21 -0.003009988501 -0.000328138507 -0.002546723069 22 0.000863276712 -0.000444544767 -0.000049101850 23 0.001009132273 0.000789684199 -0.001018361211 24 -0.001855568268 -0.000590257485 0.000651593283 25 -0.000606776456 0.000194798363 0.001302075588 26 -0.002503670970 -0.001357543583 -0.004548600777 27 0.001494961138 -0.000484738400 -0.000799544246 28 -0.000424603844 0.000028575428 -0.000457167670 29 0.000678638348 0.000300866922 -0.000225287995 30 -0.002841431563 -0.001142213566 -0.001439449795 31 -0.000383264357 0.000379926831 0.000980180648 32 -0.000247858922 -0.001393017348 -0.000895078682 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:56:26 2023 Module time: user time = 80.92 seconds = 1.35 minutes system time = 1.66 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 14964.51 seconds = 249.41 minutes system time = 318.35 seconds = 5.31 minutes total time = 1492 seconds = 24.87 minutes Psi4 stopped on: Monday, 04 September 2023 02:56PM Psi4 wall time for execution: 0:00:23.80 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.269317685881 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.283307613083 -0.013989927202 -8.778811856662 -0.013989927202 -8.778811856662 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.52168245 0.81421911 0.79055516 6.000000 12.000000 -6.91526812 0.95169092 1.63187049 6.000000 12.000000 -7.65969151 -3.28500425 0.22127328 7.000000 14.003074 -8.71904046 -1.07779341 1.35274069 6.000000 12.000000 -5.28317074 -3.39192483 -0.64450555 1.000000 1.007825 -7.54180191 2.53966832 2.78209546 1.000000 1.007825 -1.35054454 2.71110681 -0.13505534 7.000000 14.003074 -2.60285437 2.54364199 1.32337972 7.000000 14.003074 -3.65739961 -1.25306381 -0.70647765 1.000000 1.007825 -3.26383415 4.26544038 1.84227639 1.000000 1.007825 -1.80925366 -1.69253896 -0.32875341 1.000000 1.007825 -4.45809134 -5.14724508 -1.35023194 1.000000 1.007825 -10.28995021 -0.51214660 0.37406623 1.000000 1.007825 -8.88070817 -4.95555488 0.15108479 7.000000 14.003074 2.03354671 -2.35141455 -1.46250185 6.000000 12.000000 3.52892093 -4.20720652 -0.18845963 1.000000 1.007825 1.32525440 1.41110127 -4.42555455 6.000000 12.000000 3.06453726 4.39034814 -2.68635076 6.000000 12.000000 3.04451209 0.14671559 -1.20628941 1.000000 1.007825 2.44871003 5.74529521 -4.11401963 6.000000 12.000000 5.27540636 -3.60342234 1.53389009 1.000000 1.007825 6.29978844 -5.05761738 2.57666045 7.000000 14.003074 5.79749549 -1.06577019 2.25290940 6.000000 12.000000 4.78270714 0.74641077 0.53891877 1.000000 1.007825 7.68119925 -0.78231640 2.57707233 7.000000 14.003074 1.73842094 2.03529075 -2.64774487 7.000000 14.003074 5.50600600 3.29930243 1.02618370 1.000000 1.007825 1.79442753 -2.81349407 -3.32733248 1.000000 1.007825 5.71193084 6.83171194 -0.92684817 6.000000 12.000000 4.81529825 4.97658122 -0.96124806 1.000000 1.007825 7.38150695 3.44007958 1.46566104 1.000000 1.007825 3.05525865 -6.17210673 -0.60539874 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.521682 -2.392771 Y(1) = 0.814219 0.430866 Z(1) = 0.790555 0.418344 X(2) = -6.915268 -3.659402 Y(2) = 0.951691 0.503613 Z(2) = 1.631870 0.863549 X(3) = -7.659692 -4.053334 Y(3) = -3.285004 -1.738349 Z(3) = 0.221273 0.117093 X(4) = -8.719040 -4.613918 Y(4) = -1.077793 -0.570344 Z(4) = 1.352741 0.715840 X(5) = -5.283171 -2.795734 Y(5) = -3.391925 -1.794929 Z(5) = -0.644506 -0.341058 X(6) = -7.541802 -3.990950 Y(6) = 2.539668 1.343935 Z(6) = 2.782095 1.472222 X(7) = -1.350545 -0.714677 Y(7) = 2.711107 1.434656 Z(7) = -0.135055 -0.071468 X(8) = -2.602854 -1.377371 Y(8) = 2.543642 1.346037 Z(8) = 1.323380 0.700302 X(9) = -3.657400 -1.935413 Y(9) = -1.253064 -0.663093 Z(9) = -0.706478 -0.373852 X(10) = -3.263834 -1.727147 Y(10) = 4.265440 2.257174 Z(10) = 1.842276 0.974891 X(11) = -1.809254 -0.957416 Y(11) = -1.692539 -0.895653 Z(11) = -0.328753 -0.173969 X(12) = -4.458091 -2.359120 Y(12) = -5.147245 -2.723805 Z(12) = -1.350232 -0.714512 X(13) = -10.289950 -5.445207 Y(13) = -0.512147 -0.271016 Z(13) = 0.374066 0.197947 X(14) = -8.880708 -4.699468 Y(14) = -4.955555 -2.622367 Z(14) = 0.151085 0.079951 X(15) = 2.033547 1.076107 Y(15) = -2.351415 -1.244315 Z(15) = -1.462502 -0.773923 X(16) = 3.528921 1.867425 Y(16) = -4.207207 -2.226358 Z(16) = -0.188460 -0.099729 X(17) = 1.325254 0.701294 Y(17) = 1.411101 0.746723 Z(17) = -4.425555 -2.341903 X(18) = 3.064537 1.621683 Y(18) = 4.390348 2.323272 Z(18) = -2.686351 -1.421556 X(19) = 3.044512 1.611086 Y(19) = 0.146716 0.077639 Z(19) = -1.206289 -0.638341 X(20) = 2.448710 1.295802 Y(20) = 5.745295 3.040279 Z(20) = -4.114020 -2.177045 X(21) = 5.275406 2.791625 Y(21) = -3.603422 -1.906849 Z(21) = 1.533890 0.811700 X(22) = 6.299788 3.333704 Y(22) = -5.057617 -2.676376 Z(22) = 2.576660 1.363510 X(23) = 5.797495 3.067902 Y(23) = -1.065770 -0.563981 Z(23) = 2.252909 1.192188 X(24) = 4.782707 2.530900 Y(24) = 0.746411 0.394984 Z(24) = 0.538919 0.285184 X(25) = 7.681199 4.064716 Y(25) = -0.782316 -0.413984 Z(25) = 2.577072 1.363728 X(26) = 1.738421 0.919933 Y(26) = 2.035291 1.077029 Z(26) = -2.647745 -1.401126 X(27) = 5.506006 2.913653 Y(27) = 3.299302 1.745916 Z(27) = 1.026184 0.543033 X(28) = 1.794428 0.949570 Y(28) = -2.813494 -1.488837 Z(28) = -3.327332 -1.760749 X(29) = 5.711931 3.022624 Y(29) = 6.831712 3.615186 Z(29) = -0.926848 -0.490467 X(30) = 4.815298 2.548146 Y(30) = 4.976581 2.633493 Z(30) = -0.961248 -0.508671 X(31) = 7.381507 3.906125 Y(31) = 3.440080 1.820412 Z(31) = 1.465661 0.775594 X(32) = 3.055259 1.616773 Y(32) = -6.172107 -3.266138 Z(32) = -0.605399 -0.320363 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.39277 0.02929 -0.00407 -2.39684 Y(1) 0.43087 -0.01972 0.00140 0.43226 Z(1) 0.41834 -0.05341 -0.01128 0.40706 X(2) -3.65940 -0.04271 -0.01063 -3.67003 Y(2) 0.50361 -0.00909 -0.00440 0.49922 Z(2) 0.86355 0.01465 0.00513 0.86867 X(3) -4.05333 -0.03657 -0.00107 -4.05441 Y(3) -1.73835 0.00190 0.00138 -1.73697 Z(3) 0.11709 0.01414 0.00196 0.11905 X(4) -4.61392 0.01094 -0.00019 -4.61411 Y(4) -0.57034 -0.03707 -0.00731 -0.57765 Z(4) 0.71584 -0.01339 -0.00138 0.71446 X(5) -2.79573 0.03351 0.00320 -2.79253 Y(5) -1.79493 0.01382 0.00433 -1.79060 Z(5) -0.34106 -0.00426 0.00006 -0.34100 X(6) -3.99095 -0.00090 0.00023 -3.99072 Y(6) 1.34393 0.01244 0.00144 1.34538 Z(6) 1.47222 0.00492 -0.00222 1.47000 X(7) -0.71468 0.00300 -0.01196 -0.72664 Y(7) 1.43466 0.00372 0.00454 1.43919 Z(7) -0.07147 -0.02040 -0.00492 -0.07639 X(8) -1.37737 0.01092 0.01256 -1.36481 Y(8) 1.34604 -0.00972 -0.00057 1.34547 Z(8) 0.70030 0.02255 0.00115 0.70146 X(9) -1.93541 -0.01946 -0.00269 -1.93810 Y(9) -0.66309 0.00577 -0.00486 -0.66795 Z(9) -0.37385 0.02160 0.00408 -0.36977 X(10) -1.72715 -0.00738 -0.00326 -1.73041 Y(10) 2.25717 0.01502 -0.00323 2.25395 Z(10) 0.97489 0.01420 0.01134 0.98623 X(11) -0.95742 -0.00652 -0.00647 -0.96389 Y(11) -0.89565 -0.00560 -0.00235 -0.89800 Z(11) -0.17397 -0.00217 -0.00070 -0.17467 X(12) -2.35912 -0.00825 -0.00543 -2.36455 Y(12) -2.72380 0.00106 0.00180 -2.72200 Z(12) -0.71451 0.00107 0.00093 -0.71358 X(13) -5.44521 0.00329 0.00249 -5.44272 Y(13) -0.27102 0.00675 0.00313 -0.26789 Z(13) 0.19795 -0.00132 -0.00320 0.19475 X(14) -4.69947 0.00682 -0.00162 -4.70109 Y(14) -2.62237 0.01781 0.00192 -2.62045 Z(14) 0.07995 0.00486 0.00335 0.08330 X(15) 1.07611 0.00521 0.00194 1.07805 Y(15) -1.24431 -0.00253 -0.00044 -1.24476 Z(15) -0.77392 0.01231 -0.00319 -0.77711 X(16) 1.86742 -0.01779 -0.00030 1.86713 Y(16) -2.22636 -0.01618 -0.00291 -2.22927 Z(16) -0.09973 -0.02085 -0.00125 -0.10098 X(17) 0.70129 0.00476 0.00608 0.70738 Y(17) 0.74672 -0.00309 -0.00096 0.74576 Z(17) -2.34190 -0.01306 -0.00406 -2.34596 X(18) 1.62168 -0.02214 -0.00177 1.61992 Y(18) 2.32327 -0.00405 -0.00069 2.32258 Z(18) -1.42156 -0.02781 -0.00432 -1.42587 X(19) 1.61109 -0.00343 -0.00074 1.61035 Y(19) 0.07764 -0.00098 -0.00104 0.07660 Z(19) -0.63834 -0.01257 -0.00804 -0.64638 X(20) 1.29580 0.00380 0.00133 1.29713 Y(20) 3.04028 -0.00471 -0.00057 3.03971 Z(20) -2.17705 0.01002 0.00395 -2.17310 X(21) 2.79162 0.02016 0.00083 2.79246 Y(21) -1.90685 0.00686 0.00194 -1.90491 Z(21) 0.81170 0.02019 0.00256 0.81426 X(22) 3.33370 -0.00777 -0.00455 3.32915 Y(22) -2.67638 0.00426 0.00201 -2.67437 Z(22) 1.36351 -0.00037 0.00345 1.36696 X(23) 3.06790 -0.00754 0.00550 3.07340 Y(23) -0.56398 -0.00456 -0.00068 -0.56466 Z(23) 1.19219 -0.00547 0.00084 1.19303 X(24) 2.53090 0.01625 0.00651 2.53741 Y(24) 0.39498 0.00517 0.00189 0.39688 Z(24) 0.28518 0.00718 -0.00023 0.28495 X(25) 4.06472 0.00229 -0.00101 4.06371 Y(25) -0.41398 -0.00110 -0.00123 -0.41521 Z(25) 1.36373 -0.00735 -0.00788 1.35584 X(26) 0.91993 0.01228 0.00596 0.92589 Y(26) 1.07703 0.01254 0.00217 1.07920 Z(26) -1.40113 0.02180 0.00614 -1.39499 X(27) 2.91365 -0.00721 0.00456 2.91821 Y(27) 1.74592 0.00135 0.00248 1.74840 Z(27) 0.54303 -0.00686 0.00010 0.54313 X(28) 0.94957 0.00789 0.00877 0.95834 Y(28) -1.48884 -0.00096 0.00114 -1.48770 Z(28) -1.76075 -0.00492 0.00190 -1.75885 X(29) 3.02262 -0.00555 -0.00288 3.01975 Y(29) 3.61519 -0.00296 0.00102 3.61620 Z(29) -0.49047 0.00114 0.00298 -0.48749 X(30) 2.54815 0.02003 0.00062 2.54877 Y(30) 2.63349 0.00337 -0.00300 2.63049 Z(30) -0.50867 0.02176 0.00366 -0.50501 X(31) 3.90613 0.00070 -0.00177 3.90435 Y(31) 1.82041 -0.00188 -0.00244 1.81798 Z(31) 0.77559 -0.00537 -0.00548 0.77011 X(32) 1.61677 0.00196 -0.00029 1.61649 Y(32) -3.26614 0.01247 0.00418 -3.26196 Z(32) -0.32036 0.00713 0.00456 -0.31580 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 17 -773.28330761 -2.75e-04 6.48e-03 1.78e-03 o 2.37e-02 8.07e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3968399597 0.4322642502 0.4070595515 C -3.6700330116 0.4992173712 0.8686749991 C -4.0544063888 -1.7369727480 0.1190532364 N -4.6141096696 -0.5776528474 0.7144573851 C -2.7925325950 -1.7906010838 -0.3409998758 H -3.9907214824 1.3453770576 1.4699997115 H -0.7266378229 1.4391927593 -0.0763909278 N -1.3648078925 1.3454673450 0.7014562897 N -1.9381037424 -0.6679532232 -0.3697713153 H -1.7304065358 2.2539452131 0.9862274672 H -0.9638904873 -0.8980010342 -0.1746704335 H -2.3645490052 -2.7220004190 -0.7135809180 H -5.4427185147 -0.2678901055 0.1947486880 H -4.7010905994 -2.6204485682 0.0832992921 N 1.0780494194 -1.2447554018 -0.7771114804 C 1.8671275130 -2.2292688246 -0.1009786294 H 0.7073773199 0.7457608947 -2.3459614592 C 1.6199151093 2.3225812459 -1.4258740803 C 1.6103509133 0.0765992570 -0.6463800196 H 1.2971274349 3.0397127221 -2.1730954940 C 2.7924555478 -1.9049120132 0.8142559304 H 3.3291533793 -2.6743652588 1.3669578297 N 3.0734009070 -0.5646637658 1.1930303262 C 2.5374073341 0.3968761692 0.2849537073 H 4.0637053430 -0.4152134245 1.3558443623 N 0.9258903937 1.0791991397 -1.3949866768 N 2.9182148207 1.7483993767 0.5431292584 H 0.9583373026 -1.4877005024 -1.7588504573 H 3.0197461716 3.6162035612 -0.4874875388 C 2.5487684691 2.6304930816 -0.5050078475 H 3.9043506296 1.8179754500 0.7701107263 H 1.6164855902 -3.2619589129 -0.3158014301 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.396839959717 0.432264250173 0.407059551550 C -3.670033011571 0.499217371210 0.868674999105 C -4.054406388791 -1.736972748009 0.119053236379 N -4.614109669563 -0.577652847360 0.714457385127 C -2.792532594956 -1.790601083810 -0.340999875831 H -3.990721482403 1.345377057554 1.469999711485 H -0.726637822877 1.439192759289 -0.076390927817 N -1.364807892532 1.345467345044 0.701456289731 N -1.938103742359 -0.667953223203 -0.369771315255 H -1.730406535791 2.253945213136 0.986227467178 H -0.963890487341 -0.898001034202 -0.174670433543 H -2.364549005242 -2.722000418992 -0.713580918040 H -5.442718514652 -0.267890105486 0.194748688037 H -4.701090599448 -2.620448568239 0.083299292127 N 1.078049419386 -1.244755401787 -0.777111480361 C 1.867127513001 -2.229268824646 -0.100978629429 H 0.707377319891 0.745760894718 -2.345961459238 C 1.619915109340 2.322581245889 -1.425874080288 C 1.610350913266 0.076599256950 -0.646380019572 H 1.297127434898 3.039712722060 -2.173095493989 C 2.792455547784 -1.904912013162 0.814255930351 H 3.329153379302 -2.674365258756 1.366957829680 N 3.073400906987 -0.564663765783 1.193030326228 C 2.537407334089 0.396876169195 0.284953707304 H 4.063705342964 -0.415213424528 1.355844362253 N 0.925890393688 1.079199139748 -1.394986676811 N 2.918214820675 1.748399376704 0.543129258426 H 0.958337302642 -1.487700502372 -1.758850457259 H 3.019746171607 3.616203561199 -0.487487538795 C 2.548768469129 2.630493081613 -0.505007847460 H 3.904350629623 1.817975450019 0.770110726253 H 1.616485590197 -3.261958912908 -0.315801430119 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.529371090417912, 0.8168610466536811, 0.7692310691803725, -6.935357263258254, 0.9433841086583336, 1.6415578403398425, -7.6617176761217625, -3.2824027811213345, 0.22497801110610016, -8.719403588301226, -1.0916056771016152, 1.3501287862010143, -5.277121800881076, -3.3837456483493282, -0.6443963741360638, -7.5413706447227895, 2.5423941742515934, 2.777896859209325, -1.373146477636378, 2.7196801567975375, -0.14435793204320463, -2.5791131307490986, 2.542564792879667, 1.325560276570702, -3.6624852757835926, -1.2622486564697029, -0.6987665148817974, -3.2699944383465565, 4.259339154614056, 1.8636998103705886, -1.8214890360082607, -1.6969760150193602, -0.3300792816106643, -4.468350030131079, -5.143835305275782, -1.348472503448025, -10.285247370651268, -0.5062389310888129, 0.3680216836814414, -8.883773723920456, -4.95193011982, 0.15741284856379328], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:56:27 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.529371090418 0.816861046654 0.769231069180 12.000000000000 C -6.935357263258 0.943384108658 1.641557840340 12.000000000000 C -7.661717676122 -3.282402781121 0.224978011106 12.000000000000 N -8.719403588301 -1.091605677102 1.350128786201 14.003074004430 C -5.277121800881 -3.383745648349 -0.644396374136 12.000000000000 H -7.541370644723 2.542394174252 2.777896859209 1.007825032230 H -1.373146477636 2.719680156798 -0.144357932043 1.007825032230 N -2.579113130749 2.542564792880 1.325560276571 14.003074004430 N -3.662485275784 -1.262248656470 -0.698766514882 14.003074004430 H -3.269994438347 4.259339154614 1.863699810371 1.007825032230 H -1.821489036008 -1.696976015019 -0.330079281611 1.007825032230 H -4.468350030131 -5.143835305276 -1.348472503448 1.007825032230 H -10.285247370651 -0.506238931089 0.368021683681 1.007825032230 H -8.883773723920 -4.951930119820 0.157412848564 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12275 B = 0.01659 C = 0.01472 [cm^-1] Rotational constants: A = 3680.02115 B = 497.35448 C = 441.31565 [MHz] Nuclear repulsion = 295.325173636861564 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295554 Total Blocks = 2208 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4787 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0289 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.913 [GiB]. Minimum eigenvalue in the overlap matrix is 1.4086714390E-03. Reciprocal condition number of the overlap matrix is 2.5170821596E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.51032641960313 -3.20510e+02 0.00000e+00 @DF-RKS iter 1: -320.40935052102839 1.00976e-01 7.04426e-03 DIIS/ADIIS @DF-RKS iter 2: -320.24041672544138 1.68934e-01 8.43712e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85691354411483 -6.16497e-01 8.29438e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85944893540562 -2.53539e-03 6.07594e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86249525490086 -3.04632e-03 1.72110e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86273660428742 -2.41349e-04 6.77815e-05 DIIS @DF-RKS iter 7: -320.86277425583705 -3.76515e-05 4.45469e-06 DIIS @DF-RKS iter 8: -320.86277437752398 -1.21687e-07 2.69344e-06 DIIS @DF-RKS iter 9: -320.86277443307358 -5.55496e-08 6.90605e-07 DIIS @DF-RKS iter 10: -320.86277443651113 -3.43755e-09 1.55163e-07 DIIS @DF-RKS iter 11: -320.86277443667171 -1.60583e-10 8.31764e-08 DIIS @DF-RKS iter 12: -320.86277443673089 -5.91740e-11 1.63201e-08 DIIS @DF-RKS iter 13: -320.86277443673305 -2.16005e-12 5.93734e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000039559 ; deviation = 3.956e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.337914 2A -14.335575 3A -14.321039 4A -10.238803 5A -10.200193 6A -10.194583 7A -10.180479 8A -0.959872 9A -0.900829 10A -0.873159 11A -0.734202 12A -0.681031 13A -0.612466 14A -0.536104 15A -0.516990 16A -0.508566 17A -0.467298 18A -0.451889 19A -0.427029 20A -0.403250 21A -0.382482 22A -0.362164 23A -0.313499 24A -0.282669 25A -0.221241 26A -0.143901 Virtual: 27A 0.025632 28A 0.049602 29A 0.063272 30A 0.086420 31A 0.101676 32A 0.109696 33A 0.114475 34A 0.144441 35A 0.146072 36A 0.209544 37A 0.240521 38A 0.263834 39A 0.324826 40A 0.338652 41A 0.406129 42A 0.424599 43A 0.442003 44A 0.471728 45A 0.484686 46A 0.492268 47A 0.522693 48A 0.531072 49A 0.541970 50A 0.568649 51A 0.587549 52A 0.598286 53A 0.604605 54A 0.617656 55A 0.626661 56A 0.654396 57A 0.668904 58A 0.691494 59A 0.705271 60A 0.761665 61A 0.773535 62A 0.795976 63A 0.827622 64A 0.828771 65A 0.847257 66A 0.880142 67A 0.898357 68A 0.907458 69A 0.954935 70A 0.974698 71A 1.014605 72A 1.027333 73A 1.032531 74A 1.057503 75A 1.071645 76A 1.132447 77A 1.157683 78A 1.234760 79A 1.288775 80A 1.319848 81A 1.354910 82A 1.395072 83A 1.433824 84A 1.452236 85A 1.458762 86A 1.494394 87A 1.529920 88A 1.550884 89A 1.569196 90A 1.583216 91A 1.604790 92A 1.628375 93A 1.659497 94A 1.660946 95A 1.700558 96A 1.729059 97A 1.746223 98A 1.753296 99A 1.801078 100A 1.812061 101A 1.833679 102A 1.871222 103A 1.934229 104A 1.941357 105A 1.969943 106A 1.998892 107A 2.015730 108A 2.036949 109A 2.050365 110A 2.081399 111A 2.085954 112A 2.137011 113A 2.167072 114A 2.232988 115A 2.306981 116A 2.364146 117A 2.400831 118A 2.435700 119A 2.502929 120A 2.522550 121A 2.567849 122A 2.586128 123A 2.604637 124A 2.634208 125A 2.688431 126A 2.711069 127A 2.783541 128A 2.827480 129A 2.852324 130A 2.927215 131A 2.969576 132A 3.135324 133A 3.377406 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86277443673305 => Energetics <= Nuclear Repulsion Energy = 295.3251736368615639 One-Electron Energy = -1018.9566309030416278 Two-Electron Energy = 439.2750220779704478 DFT Exchange-Correlation Energy = -36.4988066185234601 Empirical Dispersion Energy = -0.0075326300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8627744367331047 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.2273686 -288.7917927 0.4355759 Dipole Y : 31.3347382 -30.8920133 0.4427249 Dipole Z : -29.5546113 29.1308026 -0.4238087 Magnitude : 0.7518946 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:56:30 2023 Module time: user time = 40.59 seconds = 0.68 minutes system time = 0.45 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 15010.46 seconds = 250.17 minutes system time = 319.01 seconds = 5.32 minutes total time = 1496 seconds = 24.93 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:56:30 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.529371090418 0.816861046654 0.769231069180 12.000000000000 C -6.935357263258 0.943384108658 1.641557840340 12.000000000000 C -7.661717676122 -3.282402781121 0.224978011106 12.000000000000 N -8.719403588301 -1.091605677102 1.350128786201 14.003074004430 C -5.277121800881 -3.383745648349 -0.644396374136 12.000000000000 H -7.541370644723 2.542394174252 2.777896859209 1.007825032230 H -1.373146477636 2.719680156798 -0.144357932043 1.007825032230 N -2.579113130749 2.542564792880 1.325560276571 14.003074004430 N -3.662485275784 -1.262248656470 -0.698766514882 14.003074004430 H -3.269994438347 4.259339154614 1.863699810371 1.007825032230 H -1.821489036008 -1.696976015019 -0.330079281611 1.007825032230 H -4.468350030131 -5.143835305276 -1.348472503448 1.007825032230 H -10.285247370651 -0.506238931089 0.368021683681 1.007825032230 H -8.883773723920 -4.951930119820 0.157412848564 1.007825032230 Nuclear repulsion = 295.325173636861564 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295554 Total Blocks = 2208 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.003625967068 0.000281885552 -0.002798483594 2 -0.011745267777 0.002951210727 0.004865934334 3 -0.002803567265 0.002759902403 0.001466020271 4 0.002711608020 -0.003678576923 0.000433155409 5 0.007278598706 0.008093487309 -0.000891991412 6 0.001959199672 -0.002387366694 -0.001230017435 7 -0.002822844720 -0.005170231135 0.007673054329 8 0.010066579564 0.004398243163 -0.008374010499 9 -0.003500508191 -0.007263186944 0.002307740136 10 -0.003193987218 0.000902090265 0.001016544028 11 0.000521092488 0.000456040929 -0.003489105517 12 0.000332883765 -0.000069216202 0.000481669460 13 -0.000719001955 0.000798471926 -0.001443600255 14 -0.001706075047 -0.002069659874 -0.000010123693 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:56:31 2023 Module time: user time = 12.08 seconds = 0.20 minutes system time = 0.25 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 15022.90 seconds = 250.38 minutes system time = 319.28 seconds = 5.32 minutes total time = 1497 seconds = 24.95 minutes Psi4 stopped on: Monday, 04 September 2023 02:56PM Psi4 wall time for execution: 0:00:05.02 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.037218152348246, -2.3522468025623757, -1.4685278668309347, 3.5283596408785263, -4.212707538602853, -0.19082195414544748, 1.3367494019549933, 1.4092838460927495, -4.433224658839669, 3.0611959031433864, 4.389042458855659, -2.69451150113255, 3.0431221919530915, 0.14475161704933986, -1.22148120995929, 2.4512156017755427, 5.744224544763332, -4.106555328106298, 5.276976202826486, -3.599761997970893, 1.5387207043938138, 6.291188116523277, -5.053817898487832, 2.583175923144927, 5.807885987939883, -1.0670598702997394, 2.2545005759361194, 4.795004930156061, 0.7499872654992316, 0.5384844652390017, 7.67929015276193, -0.7846396559721844, 2.5621745134035043, 1.7496792662624052, 2.0393908089531974, -2.6361427678355684, 5.514626786328066, 3.303995979890874, 1.0263655491473274, 1.8109950378038056, -2.8113465061882716, -3.323745659855536, 5.706493232737052, 6.833634344571145, -0.9212179378963684, 4.816474363856429, 4.97091149915964, -0.95432652290554, 7.378153387746289, 3.4354757033409427, 1.4552983588958095, 3.054715051222035, -6.16420897789233, -0.5967782129532255], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:56:32 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.037218152348 -2.352246802562 -1.468527866831 14.003074004430 C 3.528359640879 -4.212707538603 -0.190821954145 12.000000000000 H 1.336749401955 1.409283846093 -4.433224658840 1.007825032230 C 3.061195903143 4.389042458856 -2.694511501133 12.000000000000 C 3.043122191953 0.144751617049 -1.221481209959 12.000000000000 H 2.451215601776 5.744224544763 -4.106555328106 1.007825032230 C 5.276976202826 -3.599761997971 1.538720704394 12.000000000000 H 6.291188116523 -5.053817898488 2.583175923145 1.007825032230 N 5.807885987940 -1.067059870300 2.254500575936 14.003074004430 C 4.795004930156 0.749987265499 0.538484465239 12.000000000000 H 7.679290152762 -0.784639655972 2.562174513404 1.007825032230 N 1.749679266262 2.039390808953 -2.636142767836 14.003074004430 N 5.514626786328 3.303995979891 1.026365549147 14.003074004430 H 1.810995037804 -2.811346506188 -3.323745659856 1.007825032230 H 5.706493232737 6.833634344571 -0.921217937896 1.007825032230 C 4.816474363856 4.970911499160 -0.954326522906 12.000000000000 H 7.378153387746 3.435475703341 1.455298358896 1.007825032230 H 3.054715051222 -6.164208977892 -0.596778212953 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03457 B = 0.02109 C = 0.01527 [cm^-1] Rotational constants: A = 1036.26761 B = 632.29401 C = 457.80163 [MHz] Nuclear repulsion = 519.544264185908560 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375877 Total Blocks = 2761 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.169 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4269 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6296 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.419 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0032982042E-03. Reciprocal condition number of the overlap matrix is 1.7891937673E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.22484488778639 -4.52225e+02 0.00000e+00 @DF-RKS iter 1: -451.88114169021355 3.43703e-01 5.51795e-03 DIIS/ADIIS @DF-RKS iter 2: -451.69898662152565 1.82155e-01 6.61614e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40002515225046 -7.01039e-01 6.25411e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40481665711985 -4.79150e-03 2.87542e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40606082665039 -1.24417e-03 7.13767e-05 DIIS @DF-RKS iter 6: -452.40613083459351 -7.00079e-05 2.13076e-05 DIIS @DF-RKS iter 7: -452.40613628641358 -5.45182e-06 1.13166e-05 DIIS @DF-RKS iter 8: -452.40613841403183 -2.12762e-06 3.46595e-06 DIIS @DF-RKS iter 9: -452.40613860785305 -1.93821e-07 7.36938e-07 DIIS @DF-RKS iter 10: -452.40613861602753 -8.17448e-09 2.99618e-07 DIIS @DF-RKS iter 11: -452.40613861734812 -1.32059e-09 1.48266e-07 DIIS @DF-RKS iter 12: -452.40613861772738 -3.79259e-10 3.16171e-08 DIIS @DF-RKS iter 13: -452.40613861773767 -1.02887e-11 2.20460e-08 DIIS @DF-RKS iter 14: -452.40613861774528 -7.61702e-12 4.72484e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999610912 ; deviation = -3.891e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339188 2A -14.338159 3A -14.337914 4A -14.337735 5A -10.226339 6A -10.225286 7A -10.205971 8A -10.204668 9A -10.204401 10A -10.203617 11A -0.977196 12A -0.924936 13A -0.920475 14A -0.871945 15A -0.757720 16A -0.705012 17A -0.688870 18A -0.634550 19A -0.557615 20A -0.550299 21A -0.523918 22A -0.511450 23A -0.477256 24A -0.476308 25A -0.449003 26A -0.438345 27A -0.421398 28A -0.407914 29A -0.361938 30A -0.361092 31A -0.350859 32A -0.340318 33A -0.289139 34A -0.259754 35A -0.178310 36A -0.128330 Virtual: 37A 0.008161 38A 0.041535 39A 0.050477 40A 0.057212 41A 0.064758 42A 0.095852 43A 0.106764 44A 0.122562 45A 0.123069 46A 0.128399 47A 0.161390 48A 0.180208 49A 0.223257 50A 0.229270 51A 0.238884 52A 0.293985 53A 0.295279 54A 0.333007 55A 0.374631 56A 0.396431 57A 0.421986 58A 0.434815 59A 0.461298 60A 0.463272 61A 0.463699 62A 0.483272 63A 0.489911 64A 0.492250 65A 0.509645 66A 0.544434 67A 0.552347 68A 0.560942 69A 0.564453 70A 0.577896 71A 0.578955 72A 0.584772 73A 0.598604 74A 0.629023 75A 0.640910 76A 0.645508 77A 0.656092 78A 0.669726 79A 0.677142 80A 0.692203 81A 0.735419 82A 0.739434 83A 0.761693 84A 0.768138 85A 0.774507 86A 0.825315 87A 0.839719 88A 0.850751 89A 0.888216 90A 0.891921 91A 0.932823 92A 0.944920 93A 0.973569 94A 0.983856 95A 1.008014 96A 1.013629 97A 1.027922 98A 1.030994 99A 1.041659 100A 1.054761 101A 1.060260 102A 1.079206 103A 1.123420 104A 1.143962 105A 1.170369 106A 1.258706 107A 1.274564 108A 1.322909 109A 1.329295 110A 1.344156 111A 1.403478 112A 1.413545 113A 1.416278 114A 1.426859 115A 1.448567 116A 1.494040 117A 1.502693 118A 1.544834 119A 1.564864 120A 1.566556 121A 1.579782 122A 1.582725 123A 1.616900 124A 1.624887 125A 1.630092 126A 1.631208 127A 1.632939 128A 1.659150 129A 1.685321 130A 1.699111 131A 1.713932 132A 1.737569 133A 1.765682 134A 1.777013 135A 1.823500 136A 1.832776 137A 1.843011 138A 1.845322 139A 1.914819 140A 1.935928 141A 1.944760 142A 1.958780 143A 1.973136 144A 1.977990 145A 1.988192 146A 2.035720 147A 2.056602 148A 2.066999 149A 2.088720 150A 2.119416 151A 2.129636 152A 2.179961 153A 2.205001 154A 2.223774 155A 2.268207 156A 2.354464 157A 2.371912 158A 2.381714 159A 2.409259 160A 2.430907 161A 2.444237 162A 2.457963 163A 2.532896 164A 2.542601 165A 2.553992 166A 2.592987 167A 2.612655 168A 2.623174 169A 2.686547 170A 2.714081 171A 2.722722 172A 2.756524 173A 2.872925 174A 2.900467 175A 2.913571 176A 2.922235 177A 2.940609 178A 2.998871 179A 3.365153 180A 3.384419 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40613861774528 => Energetics <= Nuclear Repulsion Energy = 519.5442641859085597 One-Electron Energy = -1642.7057213619912091 Two-Electron Energy = 721.9709451075614197 DFT Exchange-Correlation Energy = -51.2037269292240609 Empirical Dispersion Energy = -0.0118996200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4061386177452846 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.6237903 288.6014707 0.9776804 Dipole Y : -30.9353308 30.7305060 -0.2048248 Dipole Z : 29.5903946 -30.4511207 -0.8607261 Magnitude : 1.3185832 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:56:37 2023 Module time: user time = 61.44 seconds = 1.02 minutes system time = 0.78 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 15085.35 seconds = 251.42 minutes system time = 320.09 seconds = 5.33 minutes total time = 1503 seconds = 25.05 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:56:37 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.037218152348 -2.352246802562 -1.468527866831 14.003074004430 C 3.528359640879 -4.212707538603 -0.190821954145 12.000000000000 H 1.336749401955 1.409283846093 -4.433224658840 1.007825032230 C 3.061195903143 4.389042458856 -2.694511501133 12.000000000000 C 3.043122191953 0.144751617049 -1.221481209959 12.000000000000 H 2.451215601776 5.744224544763 -4.106555328106 1.007825032230 C 5.276976202826 -3.599761997971 1.538720704394 12.000000000000 H 6.291188116523 -5.053817898488 2.583175923145 1.007825032230 N 5.807885987940 -1.067059870300 2.254500575936 14.003074004430 C 4.795004930156 0.749987265499 0.538484465239 12.000000000000 H 7.679290152762 -0.784639655972 2.562174513404 1.007825032230 N 1.749679266262 2.039390808953 -2.636142767836 14.003074004430 N 5.514626786328 3.303995979891 1.026365549147 14.003074004430 H 1.810995037804 -2.811346506188 -3.323745659856 1.007825032230 H 5.706493232737 6.833634344571 -0.921217937896 1.007825032230 C 4.816474363856 4.970911499160 -0.954326522906 12.000000000000 H 7.378153387746 3.435475703341 1.455298358896 1.007825032230 H 3.054715051222 -6.164208977892 -0.596778212953 1.007825032230 Nuclear repulsion = 519.544264185908560 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375877 Total Blocks = 2761 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001767924246 0.000024338454 -0.004448438486 2 -0.000543183128 -0.008786870048 -0.000631965010 3 -0.002102579404 -0.002287833993 -0.005634285932 4 -0.004689733355 0.002985077049 -0.008565232286 5 -0.007700841647 -0.001969686422 -0.011560699383 6 0.001229461930 -0.002038514036 0.001891464695 7 0.000818807350 0.001795891219 0.001620242410 8 -0.000056360706 0.000698748932 -0.001008448495 9 0.007320251593 -0.000662458751 0.000500089919 10 0.006741799475 0.004467933548 0.008523530520 11 -0.007267270642 -0.000156687139 -0.000169123361 12 0.005045264292 0.002911124606 0.010795829364 13 0.006812436294 0.002258446642 -0.001745046607 14 0.000188368257 0.001660463258 0.004883498832 15 0.001052945901 0.001405877868 -0.000265156589 16 0.000834054159 -0.005239766306 0.005856099812 17 -0.006892995872 -0.000864070990 -0.000337389755 18 0.000989003037 0.003773003272 0.000288910125 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:56:40 2023 Module time: user time = 24.16 seconds = 0.40 minutes system time = 0.50 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 15110.24 seconds = 251.84 minutes system time = 320.61 seconds = 5.34 minutes total time = 1506 seconds = 25.10 minutes Psi4 stopped on: Monday, 04 September 2023 02:56PM Psi4 wall time for execution: 0:00:08.21 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.529371090417912, 0.8168610466536811, 0.7692310691803725, -6.935357263258254, 0.9433841086583336, 1.6415578403398425, -7.6617176761217625, -3.2824027811213345, 0.22497801110610016, -8.719403588301226, -1.0916056771016152, 1.3501287862010143, -5.277121800881076, -3.3837456483493282, -0.6443963741360638, -7.5413706447227895, 2.5423941742515934, 2.777896859209325, -1.373146477636378, 2.7196801567975375, -0.14435793204320463, -2.5791131307490986, 2.542564792879667, 1.325560276570702, -3.6624852757835926, -1.2622486564697029, -0.6987665148817974, -3.2699944383465565, 4.259339154614056, 1.8636998103705886, -1.8214890360082607, -1.6969760150193602, -0.3300792816106643, -4.468350030131079, -5.143835305275782, -1.348472503448025, -10.285247370651268, -0.5062389310888129, 0.3680216836814414, -8.883773723920456, -4.95193011982, 0.15741284856379328, 2.037218152348246, -2.3522468025623757, -1.4685278668309347, 3.5283596408785263, -4.212707538602853, -0.19082195414544748, 1.3367494019549933, 1.4092838460927495, -4.433224658839669, 3.0611959031433864, 4.389042458855659, -2.69451150113255, 3.0431221919530915, 0.14475161704933986, -1.22148120995929, 2.4512156017755427, 5.744224544763332, -4.106555328106298, 5.276976202826486, -3.599761997970893, 1.5387207043938138, 6.291188116523277, -5.053817898487832, 2.583175923144927, 5.807885987939883, -1.0670598702997394, 2.2545005759361194, 4.795004930156061, 0.7499872654992316, 0.5384844652390017, 7.67929015276193, -0.7846396559721844, 2.5621745134035043, 1.7496792662624052, 2.0393908089531974, -2.6361427678355684, 5.514626786328066, 3.303995979890874, 1.0263655491473274, 1.8109950378038056, -2.8113465061882716, -3.323745659855536, 5.706493232737052, 6.833634344571145, -0.9212179378963684, 4.816474363856429, 4.97091149915964, -0.95432652290554, 7.378153387746289, 3.4354757033409427, 1.4552983588958095, 3.054715051222035, -6.16420897789233, -0.5967782129532255], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:56:40 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.529371090418 0.816861046654 0.769231069180 12.000000000000 C -6.935357263258 0.943384108658 1.641557840340 12.000000000000 C -7.661717676122 -3.282402781121 0.224978011106 12.000000000000 N -8.719403588301 -1.091605677102 1.350128786201 14.003074004430 C -5.277121800881 -3.383745648349 -0.644396374136 12.000000000000 H -7.541370644723 2.542394174252 2.777896859209 1.007825032230 H -1.373146477636 2.719680156798 -0.144357932043 1.007825032230 N -2.579113130749 2.542564792880 1.325560276571 14.003074004430 N -3.662485275784 -1.262248656470 -0.698766514882 14.003074004430 H -3.269994438347 4.259339154614 1.863699810371 1.007825032230 H -1.821489036008 -1.696976015019 -0.330079281611 1.007825032230 H -4.468350030131 -5.143835305276 -1.348472503448 1.007825032230 H -10.285247370651 -0.506238931089 0.368021683681 1.007825032230 H -8.883773723920 -4.951930119820 0.157412848564 1.007825032230 N 2.037218152348 -2.352246802562 -1.468527866831 14.003074004430 C 3.528359640879 -4.212707538603 -0.190821954145 12.000000000000 H 1.336749401955 1.409283846093 -4.433224658840 1.007825032230 C 3.061195903143 4.389042458856 -2.694511501133 12.000000000000 C 3.043122191953 0.144751617049 -1.221481209959 12.000000000000 H 2.451215601776 5.744224544763 -4.106555328106 1.007825032230 C 5.276976202826 -3.599761997971 1.538720704394 12.000000000000 H 6.291188116523 -5.053817898488 2.583175923145 1.007825032230 N 5.807885987940 -1.067059870300 2.254500575936 14.003074004430 C 4.795004930156 0.749987265499 0.538484465239 12.000000000000 H 7.679290152762 -0.784639655972 2.562174513404 1.007825032230 N 1.749679266262 2.039390808953 -2.636142767836 14.003074004430 N 5.514626786328 3.303995979891 1.026365549147 14.003074004430 H 1.810995037804 -2.811346506188 -3.323745659856 1.007825032230 H 5.706493232737 6.833634344571 -0.921217937896 1.007825032230 C 4.816474363856 4.970911499160 -0.954326522906 12.000000000000 H 7.378153387746 3.435475703341 1.455298358896 1.007825032230 H 3.054715051222 -6.164208977892 -0.596778212953 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02674 B = 0.00908 C = 0.00765 [cm^-1] Rotational constants: A = 801.63892 B = 272.16320 C = 229.48865 [MHz] Nuclear repulsion = 1190.765476240020234 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661866 Total Blocks = 4775 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.940 GiB; user supplied 2.477 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2536 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8063 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.111 [GiB]. Minimum eigenvalue in the overlap matrix is 9.6650414055E-04. Reciprocal condition number of the overlap matrix is 1.6962829909E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.81321498545219 -7.72813e+02 0.00000e+00 @DF-RKS iter 1: -772.33756633899452 4.75649e-01 4.31251e-03 DIIS/ADIIS @DF-RKS iter 2: -771.93235543934998 4.05211e-01 5.23022e-03 DIIS/ADIIS @DF-RKS iter 3: -773.26900098726742 -1.33665e+00 6.37777e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27865740657990 -9.65642e-03 4.56554e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28776606705753 -9.10866e-03 1.78064e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28928631475583 -1.52025e-03 5.48035e-05 DIIS @DF-RKS iter 7: -773.28942583522587 -1.39520e-04 7.40411e-06 DIIS @DF-RKS iter 8: -773.28942793576402 -2.10054e-06 3.18640e-06 DIIS @DF-RKS iter 9: -773.28942838861155 -4.52848e-07 9.75210e-07 DIIS @DF-RKS iter 10: -773.28942843048981 -4.18783e-08 3.30560e-07 DIIS @DF-RKS iter 11: -773.28942843515460 -4.66480e-09 1.32017e-07 DIIS @DF-RKS iter 12: -773.28942843591062 -7.56017e-10 5.10970e-08 DIIS @DF-RKS iter 13: -773.28942843602999 -1.19371e-10 1.92189e-08 DIIS @DF-RKS iter 14: -773.28942843604545 -1.54614e-11 7.56293e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000644100 ; deviation = 6.441e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.359308 2A -14.359081 3A -14.354733 4A -14.354476 5A -14.305900 6A -14.300574 7A -14.299629 8A -10.245017 9A -10.241240 10A -10.221094 11A -10.220437 12A -10.218710 13A -10.217730 14A -10.212736 15A -10.180303 16A -10.174711 17A -10.154634 18A -0.994966 19A -0.943274 20A -0.937811 21A -0.931715 22A -0.889870 23A -0.876057 24A -0.844027 25A -0.773471 26A -0.720358 27A -0.711122 28A -0.705725 29A -0.656393 30A -0.651181 31A -0.588113 32A -0.573896 33A -0.565761 34A -0.540160 35A -0.528410 36A -0.510269 37A -0.495687 38A -0.493516 39A -0.488969 40A -0.484606 41A -0.465745 42A -0.454479 43A -0.443661 44A -0.436135 45A -0.426561 46A -0.421431 47A -0.403863 48A -0.385631 49A -0.377462 50A -0.375627 51A -0.366443 52A -0.356371 53A -0.353225 54A -0.340241 55A -0.308000 56A -0.288148 57A -0.275211 58A -0.258972 59A -0.196874 60A -0.195424 61A -0.147941 62A -0.120250 Virtual: 63A -0.007772 64A 0.028815 65A 0.038608 66A 0.041378 67A 0.047269 68A 0.050676 69A 0.082875 70A 0.084935 71A 0.090733 72A 0.098348 73A 0.102835 74A 0.110804 75A 0.114127 76A 0.121335 77A 0.126739 78A 0.146605 79A 0.150619 80A 0.152286 81A 0.166065 82A 0.181501 83A 0.200001 84A 0.208088 85A 0.214045 86A 0.223660 87A 0.242788 88A 0.267438 89A 0.277355 90A 0.281743 91A 0.287449 92A 0.319244 93A 0.347318 94A 0.359557 95A 0.365076 96A 0.381093 97A 0.405663 98A 0.419701 99A 0.426369 100A 0.438587 101A 0.440562 102A 0.449859 103A 0.451444 104A 0.460577 105A 0.468886 106A 0.477438 107A 0.481202 108A 0.493385 109A 0.504338 110A 0.509019 111A 0.519430 112A 0.526257 113A 0.537199 114A 0.546124 115A 0.546544 116A 0.555833 117A 0.558249 118A 0.564518 119A 0.570878 120A 0.582007 121A 0.586531 122A 0.592068 123A 0.600995 124A 0.611483 125A 0.612459 126A 0.627996 127A 0.632903 128A 0.639206 129A 0.643044 130A 0.646300 131A 0.651241 132A 0.659709 133A 0.663920 134A 0.668847 135A 0.685491 136A 0.703508 137A 0.706487 138A 0.722247 139A 0.728833 140A 0.742775 141A 0.746351 142A 0.763586 143A 0.768886 144A 0.778580 145A 0.788377 146A 0.805589 147A 0.826740 148A 0.830232 149A 0.854024 150A 0.864785 151A 0.877405 152A 0.881339 153A 0.885634 154A 0.900290 155A 0.904828 156A 0.923791 157A 0.931925 158A 0.941151 159A 0.961679 160A 0.966842 161A 0.979539 162A 0.986495 163A 0.994120 164A 1.000595 165A 1.005415 166A 1.014700 167A 1.027646 168A 1.029703 169A 1.038691 170A 1.044008 171A 1.047182 172A 1.060887 173A 1.068523 174A 1.070595 175A 1.087890 176A 1.098883 177A 1.111795 178A 1.129541 179A 1.137375 180A 1.156857 181A 1.165000 182A 1.187262 183A 1.257782 184A 1.260919 185A 1.296478 186A 1.307926 187A 1.318945 188A 1.327174 189A 1.338033 190A 1.362058 191A 1.381733 192A 1.389651 193A 1.409129 194A 1.417253 195A 1.417896 196A 1.435381 197A 1.441418 198A 1.464163 199A 1.475032 200A 1.483150 201A 1.486931 202A 1.496492 203A 1.521672 204A 1.541560 205A 1.551122 206A 1.553119 207A 1.559641 208A 1.562414 209A 1.576084 210A 1.576873 211A 1.596917 212A 1.604242 213A 1.614472 214A 1.615399 215A 1.617231 216A 1.626280 217A 1.627104 218A 1.638210 219A 1.651825 220A 1.664418 221A 1.685966 222A 1.687496 223A 1.695212 224A 1.705378 225A 1.714669 226A 1.722003 227A 1.734803 228A 1.749068 229A 1.763229 230A 1.764504 231A 1.786323 232A 1.803498 233A 1.816071 234A 1.820705 235A 1.827534 236A 1.830972 237A 1.852912 238A 1.861274 239A 1.873332 240A 1.904385 241A 1.916375 242A 1.922444 243A 1.934856 244A 1.943893 245A 1.953588 246A 1.963135 247A 1.967978 248A 1.980430 249A 1.989916 250A 2.007976 251A 2.020656 252A 2.033066 253A 2.052054 254A 2.063687 255A 2.068617 256A 2.081657 257A 2.096792 258A 2.103980 259A 2.108776 260A 2.122122 261A 2.135495 262A 2.144265 263A 2.167089 264A 2.195054 265A 2.204290 266A 2.235801 267A 2.248712 268A 2.270191 269A 2.294259 270A 2.335183 271A 2.348021 272A 2.357849 273A 2.373429 274A 2.390928 275A 2.402142 276A 2.416526 277A 2.428574 278A 2.432448 279A 2.446615 280A 2.465123 281A 2.524310 282A 2.534039 283A 2.543118 284A 2.556327 285A 2.564383 286A 2.594155 287A 2.594994 288A 2.605231 289A 2.610142 290A 2.631492 291A 2.640053 292A 2.663760 293A 2.687761 294A 2.704975 295A 2.712735 296A 2.722677 297A 2.746547 298A 2.754480 299A 2.827339 300A 2.857348 301A 2.875663 302A 2.897534 303A 2.902452 304A 2.917082 305A 2.931463 306A 2.955466 307A 2.964417 308A 2.989013 309A 3.016306 310A 3.182299 311A 3.350246 312A 3.369325 313A 3.407698 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28942843604545 => Energetics <= Nuclear Repulsion Energy = 1190.7654762400202344 One-Electron Energy = -3413.5769137397696795 Two-Electron Energy = 1537.2619330482893929 DFT Exchange-Correlation Energy = -87.7125273045852509 Empirical Dispersion Energy = -0.0273966800000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2894284360453412 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.4861086 -0.1903219 2.2957867 Dipole Y : 0.4697362 -0.1615073 0.3082289 Dipole Z : 0.0226563 -1.3203181 -1.2976618 Magnitude : 2.6551022 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:56:57 2023 Module time: user time = 183.65 seconds = 3.06 minutes system time = 4.53 seconds = 0.08 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 15294.99 seconds = 254.92 minutes system time = 325.18 seconds = 5.42 minutes total time = 1523 seconds = 25.38 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:56:57 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.529371090418 0.816861046654 0.769231069180 12.000000000000 C -6.935357263258 0.943384108658 1.641557840340 12.000000000000 C -7.661717676122 -3.282402781121 0.224978011106 12.000000000000 N -8.719403588301 -1.091605677102 1.350128786201 14.003074004430 C -5.277121800881 -3.383745648349 -0.644396374136 12.000000000000 H -7.541370644723 2.542394174252 2.777896859209 1.007825032230 H -1.373146477636 2.719680156798 -0.144357932043 1.007825032230 N -2.579113130749 2.542564792880 1.325560276571 14.003074004430 N -3.662485275784 -1.262248656470 -0.698766514882 14.003074004430 H -3.269994438347 4.259339154614 1.863699810371 1.007825032230 H -1.821489036008 -1.696976015019 -0.330079281611 1.007825032230 H -4.468350030131 -5.143835305276 -1.348472503448 1.007825032230 H -10.285247370651 -0.506238931089 0.368021683681 1.007825032230 H -8.883773723920 -4.951930119820 0.157412848564 1.007825032230 N 2.037218152348 -2.352246802562 -1.468527866831 14.003074004430 C 3.528359640879 -4.212707538603 -0.190821954145 12.000000000000 H 1.336749401955 1.409283846093 -4.433224658840 1.007825032230 C 3.061195903143 4.389042458856 -2.694511501133 12.000000000000 C 3.043122191953 0.144751617049 -1.221481209959 12.000000000000 H 2.451215601776 5.744224544763 -4.106555328106 1.007825032230 C 5.276976202826 -3.599761997971 1.538720704394 12.000000000000 H 6.291188116523 -5.053817898488 2.583175923145 1.007825032230 N 5.807885987940 -1.067059870300 2.254500575936 14.003074004430 C 4.795004930156 0.749987265499 0.538484465239 12.000000000000 H 7.679290152762 -0.784639655972 2.562174513404 1.007825032230 N 1.749679266262 2.039390808953 -2.636142767836 14.003074004430 N 5.514626786328 3.303995979891 1.026365549147 14.003074004430 H 1.810995037804 -2.811346506188 -3.323745659856 1.007825032230 H 5.706493232737 6.833634344571 -0.921217937896 1.007825032230 C 4.816474363856 4.970911499160 -0.954326522906 12.000000000000 H 7.378153387746 3.435475703341 1.455298358896 1.007825032230 H 3.054715051222 -6.164208977892 -0.596778212953 1.007825032230 Nuclear repulsion = 1190.765476240020234 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661866 Total Blocks = 4775 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000524875079 -0.001899664783 -0.002777721218 2 -0.011311399149 0.001373655306 0.004521756308 3 -0.001722293679 0.003943044828 0.001709090158 4 0.004484122395 -0.002408069461 -0.000181107075 5 0.005688265069 0.003370823285 -0.001107326735 6 0.001927324383 -0.002138587431 -0.001933682936 7 -0.007000030820 -0.002391024064 0.009915664329 8 0.014988015107 0.004116951587 -0.008514261518 9 0.000674976939 -0.005641913909 0.000108843941 10 -0.002331564691 0.001683264286 0.000124449270 11 -0.003594805146 0.001065945391 -0.000011516598 12 -0.000183566089 0.000465208923 0.000285972012 13 -0.000627898954 0.000929760213 -0.000565087725 14 -0.001320543509 -0.001748078450 -0.000200488367 15 0.000187271812 -0.000904659859 -0.004900198083 16 -0.002932422320 -0.005855929055 -0.002918938529 17 -0.000622060745 -0.002248950209 -0.006058324343 18 -0.007410527482 -0.000548653196 -0.008062595466 19 -0.012943473752 -0.002346471430 -0.011689557290 20 0.001326597043 -0.001753206210 0.001808153902 21 0.001709408732 0.000582678439 0.001822108462 22 -0.000040306222 0.000565014120 -0.000701798696 23 0.007824834536 -0.000929157620 0.004130554185 24 0.006317031644 0.003998531458 0.005572417040 25 -0.006661345867 -0.000254517286 -0.000956146565 26 0.007327465723 0.003556335228 0.010247494928 27 0.007225464866 0.004054106602 0.001603006904 28 0.000971131959 0.001561155419 0.005025573982 29 0.001032471146 0.001603994048 -0.000127139579 30 0.001617771148 -0.004048274191 0.004737329231 31 -0.006297107839 -0.001182200434 -0.001136384104 32 0.001161267980 0.003374145429 0.000259415237 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:57:06 2023 Module time: user time = 78.19 seconds = 1.30 minutes system time = 1.86 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 15373.49 seconds = 256.22 minutes system time = 327.05 seconds = 5.45 minutes total time = 1532 seconds = 25.53 minutes Psi4 stopped on: Monday, 04 September 2023 02:57PM Psi4 wall time for execution: 0:00:26.23 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.529371090417912, 0.8168610466536811, 0.7692310691803725, -6.935357263258254, 0.9433841086583336, 1.6415578403398425, -7.6617176761217625, -3.2824027811213345, 0.22497801110610016, -8.719403588301226, -1.0916056771016152, 1.3501287862010143, -5.277121800881076, -3.3837456483493282, -0.6443963741360638, -7.5413706447227895, 2.5423941742515934, 2.777896859209325, -1.373146477636378, 2.7196801567975375, -0.14435793204320463, -2.5791131307490986, 2.542564792879667, 1.325560276570702, -3.6624852757835926, -1.2622486564697029, -0.6987665148817974, -3.2699944383465565, 4.259339154614056, 1.8636998103705886, -1.8214890360082607, -1.6969760150193602, -0.3300792816106643, -4.468350030131079, -5.143835305275782, -1.348472503448025, -10.285247370651268, -0.5062389310888129, 0.3680216836814414, -8.883773723920456, -4.95193011982, 0.15741284856379328, 2.037218152348246, -2.3522468025623757, -1.4685278668309347, 3.5283596408785263, -4.212707538602853, -0.19082195414544748, 1.3367494019549933, 1.4092838460927495, -4.433224658839669, 3.0611959031433864, 4.389042458855659, -2.69451150113255, 3.0431221919530915, 0.14475161704933986, -1.22148120995929, 2.4512156017755427, 5.744224544763332, -4.106555328106298, 5.276976202826486, -3.599761997970893, 1.5387207043938138, 6.291188116523277, -5.053817898487832, 2.583175923144927, 5.807885987939883, -1.0670598702997394, 2.2545005759361194, 4.795004930156061, 0.7499872654992316, 0.5384844652390017, 7.67929015276193, -0.7846396559721844, 2.5621745134035043, 1.7496792662624052, 2.0393908089531974, -2.6361427678355684, 5.514626786328066, 3.303995979890874, 1.0263655491473274, 1.8109950378038056, -2.8113465061882716, -3.323745659855536, 5.706493232737052, 6.833634344571145, -0.9212179378963684, 4.816474363856429, 4.97091149915964, -0.95432652290554, 7.378153387746289, 3.4354757033409427, 1.4552983588958095, 3.054715051222035, -6.16420897789233, -0.5967782129532255], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:57:06 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.529371090418 0.816861046654 0.769231069180 12.000000000000 C -6.935357263258 0.943384108658 1.641557840340 12.000000000000 C -7.661717676122 -3.282402781121 0.224978011106 12.000000000000 N -8.719403588301 -1.091605677102 1.350128786201 14.003074004430 C -5.277121800881 -3.383745648349 -0.644396374136 12.000000000000 H -7.541370644723 2.542394174252 2.777896859209 1.007825032230 H -1.373146477636 2.719680156798 -0.144357932043 1.007825032230 N -2.579113130749 2.542564792880 1.325560276571 14.003074004430 N -3.662485275784 -1.262248656470 -0.698766514882 14.003074004430 H -3.269994438347 4.259339154614 1.863699810371 1.007825032230 H -1.821489036008 -1.696976015019 -0.330079281611 1.007825032230 H -4.468350030131 -5.143835305276 -1.348472503448 1.007825032230 H -10.285247370651 -0.506238931089 0.368021683681 1.007825032230 H -8.883773723920 -4.951930119820 0.157412848564 1.007825032230 Gh(N) 2.037218152348 -2.352246802562 -1.468527866831 14.003074004430 Gh(C) 3.528359640879 -4.212707538603 -0.190821954145 12.000000000000 Gh(H) 1.336749401955 1.409283846093 -4.433224658840 1.007825032230 Gh(C) 3.061195903143 4.389042458856 -2.694511501133 12.000000000000 Gh(C) 3.043122191953 0.144751617049 -1.221481209959 12.000000000000 Gh(H) 2.451215601776 5.744224544763 -4.106555328106 1.007825032230 Gh(C) 5.276976202826 -3.599761997971 1.538720704394 12.000000000000 Gh(H) 6.291188116523 -5.053817898488 2.583175923145 1.007825032230 Gh(N) 5.807885987940 -1.067059870300 2.254500575936 14.003074004430 Gh(C) 4.795004930156 0.749987265499 0.538484465239 12.000000000000 Gh(H) 7.679290152762 -0.784639655972 2.562174513404 1.007825032230 Gh(N) 1.749679266262 2.039390808953 -2.636142767836 14.003074004430 Gh(N) 5.514626786328 3.303995979891 1.026365549147 14.003074004430 Gh(H) 1.810995037804 -2.811346506188 -3.323745659856 1.007825032230 Gh(H) 5.706493232737 6.833634344571 -0.921217937896 1.007825032230 Gh(C) 4.816474363856 4.970911499160 -0.954326522906 12.000000000000 Gh(H) 7.378153387746 3.435475703341 1.455298358896 1.007825032230 Gh(H) 3.054715051222 -6.164208977892 -0.596778212953 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02674 B = 0.00908 C = 0.00765 [cm^-1] Rotational constants: A = 801.63892 B = 272.16320 C = 229.48865 [MHz] Nuclear repulsion = 295.325173636861564 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661866 Total Blocks = 4775 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.940 GiB; user supplied 2.477 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2536 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8063 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.111 [GiB]. Minimum eigenvalue in the overlap matrix is 9.6650414055E-04. Reciprocal condition number of the overlap matrix is 1.6962829909E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.51036554327749 -3.20510e+02 0.00000e+00 @DF-RKS iter 1: -320.41049290498040 9.98726e-02 2.99297e-03 DIIS/ADIIS @DF-RKS iter 2: -319.47443167065563 9.36061e-01 4.60867e-03 DIIS/ADIIS @DF-RKS iter 3: -320.80068178481025 -1.32625e+00 1.07485e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85349002722711 -5.28082e-02 4.70348e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86134184004663 -7.85181e-03 2.35659e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86385070172605 -2.50886e-03 8.47849e-05 DIIS @DF-RKS iter 7: -320.86420697543525 -3.56274e-04 1.49180e-05 DIIS @DF-RKS iter 8: -320.86421404074503 -7.06531e-06 8.80908e-06 DIIS @DF-RKS iter 9: -320.86421752971847 -3.48897e-06 1.37471e-06 DIIS @DF-RKS iter 10: -320.86421759921512 -6.94967e-08 6.85306e-07 DIIS @DF-RKS iter 11: -320.86421762162422 -2.24091e-08 1.23582e-07 DIIS @DF-RKS iter 12: -320.86421762248835 -8.64134e-10 2.39277e-08 DIIS @DF-RKS iter 13: -320.86421762252405 -3.56977e-11 1.00741e-08 DIIS @DF-RKS iter 14: -320.86421762252775 -3.69482e-12 3.68409e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000578608 ; deviation = 5.786e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339105 2A -14.336536 3A -14.321787 4A -10.239498 5A -10.200779 6A -10.195179 7A -10.181383 8A -0.960588 9A -0.901514 10A -0.873856 11A -0.734853 12A -0.681677 13A -0.613137 14A -0.536702 15A -0.517607 16A -0.509151 17A -0.467972 18A -0.452504 19A -0.427708 20A -0.403846 21A -0.383234 22A -0.362835 23A -0.314208 24A -0.283437 25A -0.221980 26A -0.144809 Virtual: 27A 0.014233 28A 0.024789 29A 0.048593 30A 0.072007 31A 0.085118 32A 0.092277 33A 0.102992 34A 0.106035 35A 0.122256 36A 0.132715 37A 0.137541 38A 0.146053 39A 0.154660 40A 0.169157 41A 0.199615 42A 0.211724 43A 0.217684 44A 0.227655 45A 0.243153 46A 0.255941 47A 0.272025 48A 0.283628 49A 0.290211 50A 0.321790 51A 0.330100 52A 0.338295 53A 0.341379 54A 0.345343 55A 0.397887 56A 0.403159 57A 0.405849 58A 0.414964 59A 0.424999 60A 0.440703 61A 0.447037 62A 0.460096 63A 0.463951 64A 0.472499 65A 0.482323 66A 0.496892 67A 0.500700 68A 0.508235 69A 0.525014 70A 0.526246 71A 0.538219 72A 0.547156 73A 0.547979 74A 0.560697 75A 0.574908 76A 0.594935 77A 0.600343 78A 0.609142 79A 0.617806 80A 0.624874 81A 0.630459 82A 0.645147 83A 0.651177 84A 0.675452 85A 0.684873 86A 0.694904 87A 0.703861 88A 0.710653 89A 0.714949 90A 0.730316 91A 0.734242 92A 0.752386 93A 0.760900 94A 0.771652 95A 0.777687 96A 0.792308 97A 0.804081 98A 0.816769 99A 0.827206 100A 0.840897 101A 0.847102 102A 0.860485 103A 0.870842 104A 0.891907 105A 0.908167 106A 0.919288 107A 0.927054 108A 0.936376 109A 0.967237 110A 0.977231 111A 0.978842 112A 0.990850 113A 1.016334 114A 1.017873 115A 1.023994 116A 1.035129 117A 1.044780 118A 1.045415 119A 1.071851 120A 1.073084 121A 1.088403 122A 1.131998 123A 1.148293 124A 1.163268 125A 1.198597 126A 1.257520 127A 1.299294 128A 1.331254 129A 1.358157 130A 1.388884 131A 1.396425 132A 1.411404 133A 1.427143 134A 1.436470 135A 1.454637 136A 1.462544 137A 1.499561 138A 1.528938 139A 1.552187 140A 1.574827 141A 1.583821 142A 1.589480 143A 1.612477 144A 1.629960 145A 1.639603 146A 1.646905 147A 1.656150 148A 1.668186 149A 1.675414 150A 1.701547 151A 1.711032 152A 1.713336 153A 1.727429 154A 1.736285 155A 1.747903 156A 1.751339 157A 1.754083 158A 1.769856 159A 1.772087 160A 1.783460 161A 1.803929 162A 1.817407 163A 1.822467 164A 1.832376 165A 1.848821 166A 1.867077 167A 1.889273 168A 1.903483 169A 1.921600 170A 1.931218 171A 1.938851 172A 1.952469 173A 1.958948 174A 1.966988 175A 1.968201 176A 1.987829 177A 1.991932 178A 2.003720 179A 2.017646 180A 2.022153 181A 2.027817 182A 2.044083 183A 2.045104 184A 2.056906 185A 2.061973 186A 2.074476 187A 2.080025 188A 2.086743 189A 2.092313 190A 2.093948 191A 2.116911 192A 2.121888 193A 2.142280 194A 2.160822 195A 2.187803 196A 2.195049 197A 2.205176 198A 2.211939 199A 2.226951 200A 2.245127 201A 2.248123 202A 2.255286 203A 2.268425 204A 2.306336 205A 2.308427 206A 2.330717 207A 2.345771 208A 2.357013 209A 2.365965 210A 2.378485 211A 2.392432 212A 2.400602 213A 2.406613 214A 2.426662 215A 2.436832 216A 2.443282 217A 2.461992 218A 2.497418 219A 2.498202 220A 2.503478 221A 2.522491 222A 2.531401 223A 2.558605 224A 2.565577 225A 2.570530 226A 2.589505 227A 2.597638 228A 2.609046 229A 2.637059 230A 2.652222 231A 2.669727 232A 2.685874 233A 2.696263 234A 2.700843 235A 2.706508 236A 2.728989 237A 2.753459 238A 2.764814 239A 2.771834 240A 2.792549 241A 2.807073 242A 2.826898 243A 2.858806 244A 2.885758 245A 2.906304 246A 2.918363 247A 2.936053 248A 2.953950 249A 2.966405 250A 2.988205 251A 3.011028 252A 3.051544 253A 3.088616 254A 3.123907 255A 3.126894 256A 3.150848 257A 3.202761 258A 3.207623 259A 3.214806 260A 3.221616 261A 3.240575 262A 3.360159 263A 3.380166 264A 3.424465 265A 3.526476 266A 3.581916 267A 3.643312 268A 3.678509 269A 3.684975 270A 3.729469 271A 3.748703 272A 3.767155 273A 3.799355 274A 3.803270 275A 3.869044 276A 3.933275 277A 3.950564 278A 4.044495 279A 4.065681 280A 4.168288 281A 4.235300 282A 4.245703 283A 4.322324 284A 4.420364 285A 4.463730 286A 4.510761 287A 4.608866 288A 4.624615 289A 4.714820 290A 4.759032 291A 4.767991 292A 4.791025 293A 5.140292 294A 5.159739 295A 5.454141 296A 5.499230 297A 5.520517 298A 5.679078 299A 5.739286 300A 5.787810 301A 5.817854 302A 5.909954 303A 5.970853 304A 18.114363 305A 18.139721 306A 18.198041 307A 18.609396 308A 18.687122 309A 18.762160 310A 25.225560 311A 25.261365 312A 25.306551 313A 25.345798 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86421762252775 => Energetics <= Nuclear Repulsion Energy = 295.3251736368615639 One-Electron Energy = -1018.9237303410026243 Two-Electron Energy = 439.2384700078165451 DFT Exchange-Correlation Energy = -36.4965982962032172 Empirical Dispersion Energy = -0.0075326300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8642176225277467 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.1887602 -288.7917927 0.3969675 Dipole Y : 31.3330790 -30.8920133 0.4410657 Dipole Z : -29.5385975 29.1308026 -0.4077949 Magnitude : 0.7200131 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:57:21 2023 Module time: user time = 155.96 seconds = 2.60 minutes system time = 2.84 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 15530.60 seconds = 258.84 minutes system time = 329.92 seconds = 5.50 minutes total time = 1547 seconds = 25.78 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:57:21 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.529371090418 0.816861046654 0.769231069180 12.000000000000 C -6.935357263258 0.943384108658 1.641557840340 12.000000000000 C -7.661717676122 -3.282402781121 0.224978011106 12.000000000000 N -8.719403588301 -1.091605677102 1.350128786201 14.003074004430 C -5.277121800881 -3.383745648349 -0.644396374136 12.000000000000 H -7.541370644723 2.542394174252 2.777896859209 1.007825032230 H -1.373146477636 2.719680156798 -0.144357932043 1.007825032230 N -2.579113130749 2.542564792880 1.325560276571 14.003074004430 N -3.662485275784 -1.262248656470 -0.698766514882 14.003074004430 H -3.269994438347 4.259339154614 1.863699810371 1.007825032230 H -1.821489036008 -1.696976015019 -0.330079281611 1.007825032230 H -4.468350030131 -5.143835305276 -1.348472503448 1.007825032230 H -10.285247370651 -0.506238931089 0.368021683681 1.007825032230 H -8.883773723920 -4.951930119820 0.157412848564 1.007825032230 Gh(N) 2.037218152348 -2.352246802562 -1.468527866831 14.003074004430 Gh(C) 3.528359640879 -4.212707538603 -0.190821954145 12.000000000000 Gh(H) 1.336749401955 1.409283846093 -4.433224658840 1.007825032230 Gh(C) 3.061195903143 4.389042458856 -2.694511501133 12.000000000000 Gh(C) 3.043122191953 0.144751617049 -1.221481209959 12.000000000000 Gh(H) 2.451215601776 5.744224544763 -4.106555328106 1.007825032230 Gh(C) 5.276976202826 -3.599761997971 1.538720704394 12.000000000000 Gh(H) 6.291188116523 -5.053817898488 2.583175923145 1.007825032230 Gh(N) 5.807885987940 -1.067059870300 2.254500575936 14.003074004430 Gh(C) 4.795004930156 0.749987265499 0.538484465239 12.000000000000 Gh(H) 7.679290152762 -0.784639655972 2.562174513404 1.007825032230 Gh(N) 1.749679266262 2.039390808953 -2.636142767836 14.003074004430 Gh(N) 5.514626786328 3.303995979891 1.026365549147 14.003074004430 Gh(H) 1.810995037804 -2.811346506188 -3.323745659856 1.007825032230 Gh(H) 5.706493232737 6.833634344571 -0.921217937896 1.007825032230 Gh(C) 4.816474363856 4.970911499160 -0.954326522906 12.000000000000 Gh(H) 7.378153387746 3.435475703341 1.455298358896 1.007825032230 Gh(H) 3.054715051222 -6.164208977892 -0.596778212953 1.007825032230 Nuclear repulsion = 295.325173636861564 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661866 Total Blocks = 4775 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.003744800922 0.000179242891 -0.002681457903 2 -0.011767150721 0.003075654019 0.004919356515 3 -0.002847874598 0.002752700332 0.001465036731 4 0.002556892434 -0.003779764697 0.000500825524 5 0.007416402865 0.008202796113 -0.000732996771 6 0.001962711542 -0.002382616573 -0.001241549383 7 -0.002832987863 -0.005215548772 0.007956135402 8 0.009663092922 0.004495871796 -0.008250620091 9 -0.004323601826 -0.007241394759 0.002610406197 10 -0.003342213574 0.000881127411 0.000887177328 11 0.000490072181 0.000568003647 -0.003967252778 12 0.000320218642 -0.000097336331 0.000487980265 13 -0.000693650967 0.000790997565 -0.001490043386 14 -0.001720626015 -0.002078038219 -0.000019785212 15 0.000279902749 -0.000114655854 0.000079912224 16 0.000040467413 -0.000032095240 0.000005047795 17 0.000243126588 0.000048024900 -0.000125364448 18 0.000043361877 0.000019967705 -0.000009306192 19 0.000268009269 -0.000150096120 -0.000241194844 20 0.000008566203 0.000001360134 -0.000008940994 21 0.000008361208 -0.000001578940 0.000015570172 22 -0.000000777398 -0.000002309773 0.000000595687 23 0.000017930305 -0.000012259997 0.000002591518 24 0.000067699419 -0.000025069834 -0.000033575103 25 0.000000212901 0.000000584189 -0.000000390691 26 0.000145332657 0.000120882542 -0.000060718927 27 0.000016131980 0.000028987021 0.000022225818 28 0.000168635675 -0.000040275912 -0.000057365587 29 -0.000003075799 0.000004367904 0.000005138364 30 0.000052267811 0.000005123929 -0.000029953390 31 0.000000725830 -0.000000699730 -0.000000589452 32 0.000005711498 -0.000004195217 -0.000002638045 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:57:29 2023 Module time: user time = 75.79 seconds = 1.26 minutes system time = 1.68 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 15606.66 seconds = 260.11 minutes system time = 331.61 seconds = 5.53 minutes total time = 1555 seconds = 25.92 minutes Psi4 stopped on: Monday, 04 September 2023 02:57PM Psi4 wall time for execution: 0:00:23.43 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.529371090417912, 0.8168610466536811, 0.7692310691803725, -6.935357263258254, 0.9433841086583336, 1.6415578403398425, -7.6617176761217625, -3.2824027811213345, 0.22497801110610016, -8.719403588301226, -1.0916056771016152, 1.3501287862010143, -5.277121800881076, -3.3837456483493282, -0.6443963741360638, -7.5413706447227895, 2.5423941742515934, 2.777896859209325, -1.373146477636378, 2.7196801567975375, -0.14435793204320463, -2.5791131307490986, 2.542564792879667, 1.325560276570702, -3.6624852757835926, -1.2622486564697029, -0.6987665148817974, -3.2699944383465565, 4.259339154614056, 1.8636998103705886, -1.8214890360082607, -1.6969760150193602, -0.3300792816106643, -4.468350030131079, -5.143835305275782, -1.348472503448025, -10.285247370651268, -0.5062389310888129, 0.3680216836814414, -8.883773723920456, -4.95193011982, 0.15741284856379328, 2.037218152348246, -2.3522468025623757, -1.4685278668309347, 3.5283596408785263, -4.212707538602853, -0.19082195414544748, 1.3367494019549933, 1.4092838460927495, -4.433224658839669, 3.0611959031433864, 4.389042458855659, -2.69451150113255, 3.0431221919530915, 0.14475161704933986, -1.22148120995929, 2.4512156017755427, 5.744224544763332, -4.106555328106298, 5.276976202826486, -3.599761997970893, 1.5387207043938138, 6.291188116523277, -5.053817898487832, 2.583175923144927, 5.807885987939883, -1.0670598702997394, 2.2545005759361194, 4.795004930156061, 0.7499872654992316, 0.5384844652390017, 7.67929015276193, -0.7846396559721844, 2.5621745134035043, 1.7496792662624052, 2.0393908089531974, -2.6361427678355684, 5.514626786328066, 3.303995979890874, 1.0263655491473274, 1.8109950378038056, -2.8113465061882716, -3.323745659855536, 5.706493232737052, 6.833634344571145, -0.9212179378963684, 4.816474363856429, 4.97091149915964, -0.95432652290554, 7.378153387746289, 3.4354757033409427, 1.4552983588958095, 3.054715051222035, -6.16420897789233, -0.5967782129532255], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:57:30 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.529371090418 0.816861046654 0.769231069180 12.000000000000 Gh(C) -6.935357263258 0.943384108658 1.641557840340 12.000000000000 Gh(C) -7.661717676122 -3.282402781121 0.224978011106 12.000000000000 Gh(N) -8.719403588301 -1.091605677102 1.350128786201 14.003074004430 Gh(C) -5.277121800881 -3.383745648349 -0.644396374136 12.000000000000 Gh(H) -7.541370644723 2.542394174252 2.777896859209 1.007825032230 Gh(H) -1.373146477636 2.719680156798 -0.144357932043 1.007825032230 Gh(N) -2.579113130749 2.542564792880 1.325560276571 14.003074004430 Gh(N) -3.662485275784 -1.262248656470 -0.698766514882 14.003074004430 Gh(H) -3.269994438347 4.259339154614 1.863699810371 1.007825032230 Gh(H) -1.821489036008 -1.696976015019 -0.330079281611 1.007825032230 Gh(H) -4.468350030131 -5.143835305276 -1.348472503448 1.007825032230 Gh(H) -10.285247370651 -0.506238931089 0.368021683681 1.007825032230 Gh(H) -8.883773723920 -4.951930119820 0.157412848564 1.007825032230 N 2.037218152348 -2.352246802562 -1.468527866831 14.003074004430 C 3.528359640879 -4.212707538603 -0.190821954145 12.000000000000 H 1.336749401955 1.409283846093 -4.433224658840 1.007825032230 C 3.061195903143 4.389042458856 -2.694511501133 12.000000000000 C 3.043122191953 0.144751617049 -1.221481209959 12.000000000000 H 2.451215601776 5.744224544763 -4.106555328106 1.007825032230 C 5.276976202826 -3.599761997971 1.538720704394 12.000000000000 H 6.291188116523 -5.053817898488 2.583175923145 1.007825032230 N 5.807885987940 -1.067059870300 2.254500575936 14.003074004430 C 4.795004930156 0.749987265499 0.538484465239 12.000000000000 H 7.679290152762 -0.784639655972 2.562174513404 1.007825032230 N 1.749679266262 2.039390808953 -2.636142767836 14.003074004430 N 5.514626786328 3.303995979891 1.026365549147 14.003074004430 H 1.810995037804 -2.811346506188 -3.323745659856 1.007825032230 H 5.706493232737 6.833634344571 -0.921217937896 1.007825032230 C 4.816474363856 4.970911499160 -0.954326522906 12.000000000000 H 7.378153387746 3.435475703341 1.455298358896 1.007825032230 H 3.054715051222 -6.164208977892 -0.596778212953 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02674 B = 0.00908 C = 0.00765 [cm^-1] Rotational constants: A = 801.63892 B = 272.16320 C = 229.48865 [MHz] Nuclear repulsion = 519.544264185908560 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661866 Total Blocks = 4775 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.940 GiB; user supplied 2.477 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2536 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8063 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.111 [GiB]. Minimum eigenvalue in the overlap matrix is 9.6650414055E-04. Reciprocal condition number of the overlap matrix is 1.6962829909E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.22489232334976 -4.52225e+02 0.00000e+00 @DF-RKS iter 1: -451.88501952487309 3.39873e-01 3.17268e-03 DIIS/ADIIS @DF-RKS iter 2: -451.68086976719070 2.04150e-01 3.86408e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40484843399645 -7.23979e-01 3.74835e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40989872660765 -5.05029e-03 1.78054e-04 DIIS/ADIIS @DF-RKS iter 5: -452.41129611563099 -1.39739e-03 4.96606e-05 DIIS @DF-RKS iter 6: -452.41134813090230 -5.20153e-05 3.56303e-05 DIIS @DF-RKS iter 7: -452.41141567500489 -6.75441e-05 3.81871e-06 DIIS @DF-RKS iter 8: -452.41141626301260 -5.88008e-07 1.82433e-06 DIIS @DF-RKS iter 9: -452.41141641668884 -1.53676e-07 3.79436e-07 DIIS @DF-RKS iter 10: -452.41141642209413 -5.40530e-09 1.99830e-07 DIIS @DF-RKS iter 11: -452.41141642403466 -1.94052e-09 5.61641e-08 DIIS @DF-RKS iter 12: -452.41141642420439 -1.69734e-10 1.42994e-08 DIIS @DF-RKS iter 13: -452.41141642421195 -7.56017e-12 8.43575e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000117639 ; deviation = 1.176e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.342208 2A -14.341886 3A -14.341814 4A -14.340943 5A -10.229221 6A -10.227175 7A -10.208090 8A -10.206483 9A -10.206145 10A -10.205189 11A -0.979733 12A -0.927595 13A -0.923010 14A -0.874646 15A -0.759734 16A -0.707008 17A -0.691156 18A -0.636862 19A -0.559904 20A -0.552381 21A -0.526152 22A -0.513898 23A -0.479413 24A -0.478782 25A -0.451418 26A -0.440446 27A -0.423332 28A -0.409837 29A -0.364129 30A -0.363312 31A -0.353044 32A -0.342854 33A -0.291646 34A -0.261620 35A -0.180681 36A -0.131934 Virtual: 37A 0.006173 38A 0.037144 39A 0.047883 40A 0.055285 41A 0.061558 42A 0.080966 43A 0.094395 44A 0.102428 45A 0.115752 46A 0.120480 47A 0.123498 48A 0.128513 49A 0.141199 50A 0.160098 51A 0.178557 52A 0.186675 53A 0.202374 54A 0.221079 55A 0.226566 56A 0.233320 57A 0.240927 58A 0.267454 59A 0.286456 60A 0.293320 61A 0.301269 62A 0.306160 63A 0.331468 64A 0.340948 65A 0.375004 66A 0.383937 67A 0.396962 68A 0.403228 69A 0.409467 70A 0.420544 71A 0.434724 72A 0.439173 73A 0.456985 74A 0.461744 75A 0.474023 76A 0.477333 77A 0.491667 78A 0.495736 79A 0.507737 80A 0.511183 81A 0.521693 82A 0.533902 83A 0.541819 84A 0.553652 85A 0.556035 86A 0.558543 87A 0.575591 88A 0.579515 89A 0.587657 90A 0.590416 91A 0.616494 92A 0.623190 93A 0.628896 94A 0.639386 95A 0.650495 96A 0.653585 97A 0.666160 98A 0.671583 99A 0.679154 100A 0.686501 101A 0.697518 102A 0.714820 103A 0.722990 104A 0.728579 105A 0.751217 106A 0.756614 107A 0.760765 108A 0.765640 109A 0.772353 110A 0.797766 111A 0.803607 112A 0.812170 113A 0.837432 114A 0.848509 115A 0.860885 116A 0.866137 117A 0.891474 118A 0.899153 119A 0.917946 120A 0.931820 121A 0.943610 122A 0.963800 123A 0.969380 124A 0.987473 125A 0.995119 126A 1.003622 127A 1.011788 128A 1.015949 129A 1.030437 130A 1.037587 131A 1.046783 132A 1.051984 133A 1.061451 134A 1.070924 135A 1.083508 136A 1.088607 137A 1.132970 138A 1.144074 139A 1.145353 140A 1.172039 141A 1.269247 142A 1.275191 143A 1.317585 144A 1.329149 145A 1.331521 146A 1.393269 147A 1.410984 148A 1.413274 149A 1.422632 150A 1.425778 151A 1.434954 152A 1.449704 153A 1.494117 154A 1.498029 155A 1.541697 156A 1.562047 157A 1.568818 158A 1.569550 159A 1.584494 160A 1.600982 161A 1.615351 162A 1.618698 163A 1.626458 164A 1.627745 165A 1.633448 166A 1.651189 167A 1.662162 168A 1.675158 169A 1.681607 170A 1.697122 171A 1.707998 172A 1.711927 173A 1.729072 174A 1.736144 175A 1.743206 176A 1.756098 177A 1.767064 178A 1.772806 179A 1.777821 180A 1.793173 181A 1.806787 182A 1.825898 183A 1.834243 184A 1.841242 185A 1.853991 186A 1.864407 187A 1.892528 188A 1.916568 189A 1.934133 190A 1.943048 191A 1.946720 192A 1.952424 193A 1.958524 194A 1.965748 195A 1.969818 196A 1.978821 197A 1.994494 198A 2.000221 199A 2.011944 200A 2.039364 201A 2.044654 202A 2.056139 203A 2.070756 204A 2.081094 205A 2.093565 206A 2.099016 207A 2.110742 208A 2.116042 209A 2.131229 210A 2.139824 211A 2.148660 212A 2.167805 213A 2.179628 214A 2.191947 215A 2.208272 216A 2.226936 217A 2.233870 218A 2.246680 219A 2.258900 220A 2.271540 221A 2.292938 222A 2.306550 223A 2.322468 224A 2.348882 225A 2.359344 226A 2.362548 227A 2.374381 228A 2.388201 229A 2.396916 230A 2.401562 231A 2.408866 232A 2.423184 233A 2.437259 234A 2.446369 235A 2.456316 236A 2.467255 237A 2.507124 238A 2.517744 239A 2.533268 240A 2.543878 241A 2.548186 242A 2.571999 243A 2.581473 244A 2.602914 245A 2.608543 246A 2.623377 247A 2.631473 248A 2.640402 249A 2.671945 250A 2.675850 251A 2.698085 252A 2.721456 253A 2.727178 254A 2.752973 255A 2.762937 256A 2.787575 257A 2.791578 258A 2.846993 259A 2.871268 260A 2.885555 261A 2.898920 262A 2.911250 263A 2.926818 264A 2.943786 265A 2.955261 266A 2.966886 267A 3.001916 268A 3.015793 269A 3.076083 270A 3.094280 271A 3.186751 272A 3.223210 273A 3.234641 274A 3.309806 275A 3.363939 276A 3.382925 277A 3.385515 278A 3.606380 279A 3.621471 280A 3.638717 281A 3.669869 282A 3.705362 283A 3.724974 284A 3.737782 285A 3.806725 286A 3.879799 287A 3.898373 288A 4.043416 289A 4.096268 290A 4.169015 291A 4.306689 292A 4.337165 293A 4.425492 294A 4.469841 295A 4.634668 296A 4.758762 297A 4.793732 298A 4.836582 299A 5.168940 300A 5.458398 301A 5.520154 302A 5.701317 303A 5.772910 304A 5.873799 305A 5.965581 306A 6.043898 307A 18.105633 308A 18.147210 309A 18.601089 310A 18.705437 311A 25.240682 312A 25.314266 313A 25.356135 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41141642421195 => Energetics <= Nuclear Repulsion Energy = 519.5442641859085597 One-Electron Energy = -1642.5498449602523579 Two-Electron Energy = 721.8001899513297985 DFT Exchange-Correlation Energy = -51.1941259811980132 Empirical Dispersion Energy = -0.0118996200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4114164242120069 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.4665249 288.6014707 1.1349458 Dipole Y : -30.9240323 30.7305060 -0.1935263 Dipole Z : 29.5926904 -30.4511207 -0.8584303 Magnitude : 1.4361257 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:57:45 2023 Module time: user time = 155.81 seconds = 2.60 minutes system time = 3.16 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 15763.76 seconds = 262.73 minutes system time = 334.81 seconds = 5.58 minutes total time = 1571 seconds = 26.18 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:57:45 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.529371090418 0.816861046654 0.769231069180 12.000000000000 Gh(C) -6.935357263258 0.943384108658 1.641557840340 12.000000000000 Gh(C) -7.661717676122 -3.282402781121 0.224978011106 12.000000000000 Gh(N) -8.719403588301 -1.091605677102 1.350128786201 14.003074004430 Gh(C) -5.277121800881 -3.383745648349 -0.644396374136 12.000000000000 Gh(H) -7.541370644723 2.542394174252 2.777896859209 1.007825032230 Gh(H) -1.373146477636 2.719680156798 -0.144357932043 1.007825032230 Gh(N) -2.579113130749 2.542564792880 1.325560276571 14.003074004430 Gh(N) -3.662485275784 -1.262248656470 -0.698766514882 14.003074004430 Gh(H) -3.269994438347 4.259339154614 1.863699810371 1.007825032230 Gh(H) -1.821489036008 -1.696976015019 -0.330079281611 1.007825032230 Gh(H) -4.468350030131 -5.143835305276 -1.348472503448 1.007825032230 Gh(H) -10.285247370651 -0.506238931089 0.368021683681 1.007825032230 Gh(H) -8.883773723920 -4.951930119820 0.157412848564 1.007825032230 N 2.037218152348 -2.352246802562 -1.468527866831 14.003074004430 C 3.528359640879 -4.212707538603 -0.190821954145 12.000000000000 H 1.336749401955 1.409283846093 -4.433224658840 1.007825032230 C 3.061195903143 4.389042458856 -2.694511501133 12.000000000000 C 3.043122191953 0.144751617049 -1.221481209959 12.000000000000 H 2.451215601776 5.744224544763 -4.106555328106 1.007825032230 C 5.276976202826 -3.599761997971 1.538720704394 12.000000000000 H 6.291188116523 -5.053817898488 2.583175923145 1.007825032230 N 5.807885987940 -1.067059870300 2.254500575936 14.003074004430 C 4.795004930156 0.749987265499 0.538484465239 12.000000000000 H 7.679290152762 -0.784639655972 2.562174513404 1.007825032230 N 1.749679266262 2.039390808953 -2.636142767836 14.003074004430 N 5.514626786328 3.303995979891 1.026365549147 14.003074004430 H 1.810995037804 -2.811346506188 -3.323745659856 1.007825032230 H 5.706493232737 6.833634344571 -0.921217937896 1.007825032230 C 4.816474363856 4.970911499160 -0.954326522906 12.000000000000 H 7.378153387746 3.435475703341 1.455298358896 1.007825032230 H 3.054715051222 -6.164208977892 -0.596778212953 1.007825032230 Nuclear repulsion = 519.544264185908560 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661866 Total Blocks = 4775 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000091049857 0.000036256912 -0.000079695844 2 -0.000020967944 0.000000028709 0.000026937615 3 -0.000018622991 -0.000004193223 0.000008917516 4 0.000004609459 -0.000000840703 -0.000001565906 5 -0.000043125014 0.000010921699 -0.000008066796 6 0.000001806136 0.000001406596 -0.000000624195 7 -0.000206869324 0.000292521962 0.000510504771 8 -0.000104234324 -0.000099673503 0.000170215032 9 -0.000196023471 0.000020671802 -0.000093283586 10 -0.000046794576 0.000004044788 0.000027256985 11 -0.000349587311 0.000048908860 0.000928775079 12 -0.000073679313 -0.000033176836 0.000014193089 13 -0.000000342650 -0.000000231397 0.000000081078 14 -0.000000140006 0.000000117149 0.000000005474 15 -0.001404452763 -0.000658808243 -0.004891919203 16 -0.000981208698 -0.008173857875 -0.001099471662 17 -0.001619484379 -0.002399091538 -0.006106279506 18 -0.005352292986 0.002409335547 -0.008508041196 19 -0.008781012928 -0.001987085212 -0.010815088046 20 0.001317568130 -0.001983717792 0.001799448740 21 0.000988461647 0.001457635120 0.001671381734 22 -0.000087314170 0.000667926518 -0.000902554389 23 0.007598002003 -0.000688068973 0.001481616237 24 0.006528348588 0.004256543379 0.007799802502 25 -0.007118533545 -0.000175019525 -0.000356744541 26 0.005595884199 0.003225957189 0.009517598506 27 0.007301783776 0.002982055207 -0.000899634680 28 0.000781863796 0.001586674054 0.004464652188 29 0.001046503702 0.001471854898 -0.000240448796 30 0.001001745626 -0.005005400116 0.005920244789 31 -0.006736083049 -0.000947455433 -0.000572951357 32 0.001067274706 0.003629757579 0.000259614913 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:57:53 2023 Module time: user time = 75.30 seconds = 1.25 minutes system time = 1.63 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 15839.45 seconds = 263.99 minutes system time = 336.45 seconds = 5.61 minutes total time = 1579 seconds = 26.32 minutes Psi4 stopped on: Monday, 04 September 2023 02:57PM Psi4 wall time for execution: 0:00:23.47 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.268913054478 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.282707443784 -0.013794389306 -8.656109974339 -0.013794389306 -8.656109974339 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.52937109 0.81686105 0.76923107 6.000000 12.000000 -6.93535726 0.94338411 1.64155784 6.000000 12.000000 -7.66171768 -3.28240278 0.22497801 7.000000 14.003074 -8.71940359 -1.09160568 1.35012879 6.000000 12.000000 -5.27712180 -3.38374565 -0.64439637 1.000000 1.007825 -7.54137064 2.54239417 2.77789686 1.000000 1.007825 -1.37314648 2.71968016 -0.14435793 7.000000 14.003074 -2.57911313 2.54256479 1.32556028 7.000000 14.003074 -3.66248528 -1.26224866 -0.69876651 1.000000 1.007825 -3.26999444 4.25933915 1.86369981 1.000000 1.007825 -1.82148904 -1.69697602 -0.33007928 1.000000 1.007825 -4.46835003 -5.14383531 -1.34847250 1.000000 1.007825 -10.28524737 -0.50623893 0.36802168 1.000000 1.007825 -8.88377372 -4.95193012 0.15741285 7.000000 14.003074 2.03721815 -2.35224680 -1.46852787 6.000000 12.000000 3.52835964 -4.21270754 -0.19082195 1.000000 1.007825 1.33674940 1.40928385 -4.43322466 6.000000 12.000000 3.06119590 4.38904246 -2.69451150 6.000000 12.000000 3.04312219 0.14475162 -1.22148121 1.000000 1.007825 2.45121560 5.74422454 -4.10655533 6.000000 12.000000 5.27697620 -3.59976200 1.53872070 1.000000 1.007825 6.29118812 -5.05381790 2.58317592 7.000000 14.003074 5.80788599 -1.06705987 2.25450058 6.000000 12.000000 4.79500493 0.74998727 0.53848447 1.000000 1.007825 7.67929015 -0.78463966 2.56217451 7.000000 14.003074 1.74967927 2.03939081 -2.63614277 7.000000 14.003074 5.51462679 3.30399598 1.02636555 1.000000 1.007825 1.81099504 -2.81134651 -3.32374566 1.000000 1.007825 5.70649323 6.83363434 -0.92121794 6.000000 12.000000 4.81647436 4.97091150 -0.95432652 1.000000 1.007825 7.37815339 3.43547570 1.45529836 1.000000 1.007825 3.05471505 -6.16420898 -0.59677821 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.529371 -2.396840 Y(1) = 0.816861 0.432264 Z(1) = 0.769231 0.407060 X(2) = -6.935357 -3.670033 Y(2) = 0.943384 0.499217 Z(2) = 1.641558 0.868675 X(3) = -7.661718 -4.054406 Y(3) = -3.282403 -1.736973 Z(3) = 0.224978 0.119053 X(4) = -8.719404 -4.614110 Y(4) = -1.091606 -0.577653 Z(4) = 1.350129 0.714457 X(5) = -5.277122 -2.792533 Y(5) = -3.383746 -1.790601 Z(5) = -0.644396 -0.341000 X(6) = -7.541371 -3.990721 Y(6) = 2.542394 1.345377 Z(6) = 2.777897 1.470000 X(7) = -1.373146 -0.726638 Y(7) = 2.719680 1.439193 Z(7) = -0.144358 -0.076391 X(8) = -2.579113 -1.364808 Y(8) = 2.542565 1.345467 Z(8) = 1.325560 0.701456 X(9) = -3.662485 -1.938104 Y(9) = -1.262249 -0.667953 Z(9) = -0.698767 -0.369771 X(10) = -3.269994 -1.730407 Y(10) = 4.259339 2.253945 Z(10) = 1.863700 0.986227 X(11) = -1.821489 -0.963890 Y(11) = -1.696976 -0.898001 Z(11) = -0.330079 -0.174670 X(12) = -4.468350 -2.364549 Y(12) = -5.143835 -2.722000 Z(12) = -1.348473 -0.713581 X(13) = -10.285247 -5.442719 Y(13) = -0.506239 -0.267890 Z(13) = 0.368022 0.194749 X(14) = -8.883774 -4.701091 Y(14) = -4.951930 -2.620449 Z(14) = 0.157413 0.083299 X(15) = 2.037218 1.078049 Y(15) = -2.352247 -1.244755 Z(15) = -1.468528 -0.777111 X(16) = 3.528360 1.867128 Y(16) = -4.212708 -2.229269 Z(16) = -0.190822 -0.100979 X(17) = 1.336749 0.707377 Y(17) = 1.409284 0.745761 Z(17) = -4.433225 -2.345961 X(18) = 3.061196 1.619915 Y(18) = 4.389042 2.322581 Z(18) = -2.694512 -1.425874 X(19) = 3.043122 1.610351 Y(19) = 0.144752 0.076599 Z(19) = -1.221481 -0.646380 X(20) = 2.451216 1.297127 Y(20) = 5.744225 3.039713 Z(20) = -4.106555 -2.173095 X(21) = 5.276976 2.792456 Y(21) = -3.599762 -1.904912 Z(21) = 1.538721 0.814256 X(22) = 6.291188 3.329153 Y(22) = -5.053818 -2.674365 Z(22) = 2.583176 1.366958 X(23) = 5.807886 3.073401 Y(23) = -1.067060 -0.564664 Z(23) = 2.254501 1.193030 X(24) = 4.795005 2.537407 Y(24) = 0.749987 0.396876 Z(24) = 0.538484 0.284954 X(25) = 7.679290 4.063705 Y(25) = -0.784640 -0.415213 Z(25) = 2.562175 1.355844 X(26) = 1.749679 0.925890 Y(26) = 2.039391 1.079199 Z(26) = -2.636143 -1.394987 X(27) = 5.514627 2.918215 Y(27) = 3.303996 1.748399 Z(27) = 1.026366 0.543129 X(28) = 1.810995 0.958337 Y(28) = -2.811347 -1.487701 Z(28) = -3.323746 -1.758850 X(29) = 5.706493 3.019746 Y(29) = 6.833634 3.616204 Z(29) = -0.921218 -0.487488 X(30) = 4.816474 2.548768 Y(30) = 4.970911 2.630493 Z(30) = -0.954327 -0.505008 X(31) = 7.378153 3.904351 Y(31) = 3.435476 1.817975 Z(31) = 1.455298 0.770111 X(32) = 3.054715 1.616486 Y(32) = -6.164209 -3.261959 Z(32) = -0.596778 -0.315801 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.39684 -0.00410 -0.00031 -2.39715 Y(1) 0.43226 0.01510 -0.00020 0.43207 Z(1) 0.40706 0.02319 -0.00115 0.40591 X(2) -3.67003 0.09284 0.00181 -3.66823 Y(2) 0.49922 -0.01029 -0.00067 0.49855 Z(2) 0.86867 -0.03659 -0.00057 0.86810 X(3) -4.05441 0.01367 -0.00164 -4.05604 Y(3) -1.73697 -0.03258 -0.00035 -1.73733 Z(3) 0.11905 -0.01402 0.00046 0.11952 X(4) -4.61411 -0.03818 -0.00099 -4.61510 Y(4) -0.57765 0.01900 -0.00055 -0.57821 Z(4) 0.71446 0.00204 -0.00008 0.71438 X(5) -2.79253 -0.04608 0.00000 -2.79253 Y(5) -1.79060 -0.02678 0.00001 -1.79059 Z(5) -0.34100 0.01037 0.00027 -0.34073 X(6) -3.99072 -0.01583 -0.00076 -3.99148 Y(6) 1.34538 0.01767 0.00103 1.34641 Z(6) 1.47000 0.01583 0.00050 1.47050 X(7) -0.72664 0.05588 0.00042 -0.72621 Y(7) 1.43919 0.02174 0.00161 1.44080 Z(7) -0.07639 -0.07515 -0.00354 -0.07993 X(8) -1.36481 -0.12767 -0.00311 -1.36792 Y(8) 1.34547 -0.03394 -0.00187 1.34360 Z(8) 0.70146 0.07257 0.00238 0.70383 X(9) -1.93810 -0.01396 -0.00100 -1.93911 Y(9) -0.66795 0.04683 0.00222 -0.66573 Z(9) -0.36977 0.00083 0.00104 -0.36873 X(10) -1.73041 0.01760 0.00011 -1.73030 Y(10) 2.25395 -0.01401 -0.00050 2.25344 Z(10) 0.98623 -0.00187 0.00203 0.98826 X(11) -0.96389 0.02648 0.00041 -0.96348 Y(11) -0.89800 -0.00746 -0.00074 -0.89874 Z(11) -0.17467 0.00381 -0.00005 -0.17472 X(12) -2.36455 0.00080 -0.00038 -2.36493 Y(12) -2.72200 -0.00434 -0.00100 -2.72300 Z(12) -0.71358 -0.00219 -0.00045 -0.71403 X(13) -5.44272 0.00538 0.00008 -5.44264 Y(13) -0.26789 -0.00772 0.00020 -0.26769 Z(13) 0.19475 0.00427 -0.00056 0.19419 X(14) -4.70109 0.01076 -0.00021 -4.70130 Y(14) -2.62045 0.01433 0.00022 -2.62023 Z(14) 0.08330 0.00157 0.00059 0.08389 X(15) 1.07805 0.00376 0.00065 1.07870 Y(15) -1.24476 0.00088 0.00010 -1.24465 Z(15) -0.77711 0.03738 0.00105 -0.77606 X(16) 1.86713 0.02088 0.00015 1.86728 Y(16) -2.22927 0.05303 0.00067 -2.22860 Z(16) -0.10098 0.02024 0.00014 -0.10084 X(17) 0.70738 0.01111 0.00121 0.70859 Y(17) 0.74576 0.01801 0.00020 0.74596 Z(17) -2.34596 0.04499 0.00009 -2.34587 X(18) 1.61992 0.05595 0.00107 1.62098 Y(18) 2.32258 -0.00006 0.00005 2.32263 Z(18) -1.42587 0.06682 0.00106 -1.42482 X(19) 1.61035 0.09995 0.00243 1.61278 Y(19) 0.07660 0.01795 0.00046 0.07706 Z(19) -0.64638 0.10046 0.00179 -0.64459 X(20) 1.29713 -0.01013 -0.00016 1.29697 Y(20) 3.03971 0.01491 0.00050 3.04021 Z(20) -2.17310 -0.01573 0.00004 -2.17305 X(21) 2.79246 -0.01262 0.00011 2.79256 Y(21) -1.90491 -0.00760 -0.00003 -1.90494 Z(21) 0.81426 -0.01446 0.00037 0.81462 X(22) 3.32915 0.00007 -0.00064 3.32852 Y(22) -2.67437 -0.00493 0.00001 -2.67436 Z(22) 1.36696 0.00666 0.00095 1.36791 X(23) 3.07340 -0.06203 -0.00166 3.07174 Y(23) -0.56466 0.00734 0.00003 -0.56463 Z(23) 1.19303 -0.02592 -0.00088 1.19215 X(24) 2.53741 -0.05325 -0.00072 2.53669 Y(24) 0.39688 -0.03489 -0.00073 0.39614 Z(24) 0.28495 -0.05215 -0.00135 0.28360 X(25) 4.06371 0.05611 0.00264 4.06634 Y(25) -0.41521 0.00195 -0.00001 -0.41523 Z(25) 1.35584 0.00633 -0.00080 1.35505 X(26) 0.92589 -0.05464 -0.00057 0.92532 Y(26) 1.07920 -0.02571 -0.00036 1.07884 Z(26) -1.39499 -0.09546 -0.00163 -1.39661 X(27) 2.91821 -0.05536 -0.00149 2.91672 Y(27) 1.74840 -0.02720 -0.00055 1.74785 Z(27) 0.54313 -0.00606 -0.00036 0.54277 X(28) 0.95834 -0.00172 0.00123 0.95957 Y(28) -1.48770 -0.01380 -0.00046 -1.48817 Z(28) -1.75885 -0.04533 -0.00180 -1.76065 X(29) 3.01975 -0.00858 -0.00060 3.01915 Y(29) 3.61620 -0.01264 0.00004 3.61625 Z(29) -0.48749 0.00129 0.00056 -0.48693 X(30) 2.54877 -0.01152 -0.00001 2.54876 Y(30) 2.63049 0.03533 0.00096 2.63145 Z(30) -0.50501 -0.03875 -0.00044 -0.50545 X(31) 3.90435 0.05318 0.00226 3.90661 Y(31) 1.81798 0.00905 0.00006 1.81803 Z(31) 0.77011 0.00742 -0.00037 0.76974 X(32) 1.61649 -0.00888 -0.00037 1.61612 Y(32) -3.26196 -0.02901 -0.00031 -3.26227 Z(32) -0.31580 -0.00240 0.00070 -0.31511 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 18 -773.28270744 6.00e-04 1.55e-02 4.48e-03 o 6.68e-03 2.02e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3971461967 0.4320666634 0.4059108085 C -3.6682270941 0.4985464020 0.8681035359 C -4.0560432830 -1.7373255059 0.1195172610 N -4.6150996413 -0.5782063905 0.7143795555 C -2.7925299593 -1.7905931842 -0.3407331247 H -3.9914794066 1.3464076735 1.4705019919 H -0.7262133877 1.4408021548 -0.0799267335 N -1.3679225848 1.3436009460 0.7038348724 N -1.9391074901 -0.6657339957 -0.3687274087 H -1.7302957427 2.2534416519 0.9882559204 H -0.9634796541 -0.8987432611 -0.1747224848 H -2.3649254402 -2.7229999141 -0.7140308924 H -5.4426403791 -0.2676892973 0.1941869023 H -4.7012973610 -2.6202256470 0.0838894108 N 1.0786982344 -1.2446541975 -0.7760577094 C 1.8672757952 -2.2286003742 -0.1008415849 H 0.7085899735 0.7459598751 -2.3458665220 C 1.6209840514 2.3226262993 -1.4248166783 C 1.6127797832 0.0770633687 -0.6445945596 H 1.2969656441 3.0402094083 -2.1730526564 C 2.7925646626 -1.9049383338 0.8146243855 H 3.3285157558 -2.6743592081 1.3679055117 N 3.0717372976 -0.5646317033 1.1921489542 C 2.5366860941 0.3961412148 0.2836045250 H 4.0663427640 -0.4152259889 1.3550479147 N 0.9253212721 1.0788420666 -1.3966147265 N 2.9167203264 1.7478504509 0.5427727054 H 0.9595689163 -1.4881652601 -1.7606529223 H 3.0191502391 3.6162469590 -0.4869273127 C 2.5487612728 2.6314489952 -0.5054490668 H 3.9066148822 1.8180340292 0.7697408467 H 1.6161204874 -3.2622660357 -0.3151058572 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.397146196713 0.432066663398 0.405910808481 C -3.668227094136 0.498546401965 0.868103535869 C -4.056043283030 -1.737325505942 0.119517260964 N -4.615099641258 -0.578206390453 0.714379555502 C -2.792529959296 -1.790593184206 -0.340733124714 H -3.991479406627 1.346407673491 1.470501991852 H -0.726213387681 1.440802154782 -0.079926733452 N -1.367922584756 1.343600946035 0.703834872401 N -1.939107490083 -0.665733995657 -0.368727408658 H -1.730295742712 2.253441651870 0.988255920401 H -0.963479654087 -0.898743261071 -0.174722484765 H -2.364925440151 -2.722999914114 -0.714030892408 H -5.442640379100 -0.267689297276 0.194186902328 H -4.701297361019 -2.620225647036 0.083889410755 N 1.078698234365 -1.244654197540 -0.776057709377 C 1.867275795236 -2.228600374206 -0.100841584856 H 0.708589973537 0.745959875051 -2.345866522037 C 1.620984051361 2.322626299257 -1.424816678311 C 1.612779783175 0.077063368732 -0.644594559649 H 1.296965644098 3.040209408350 -2.173052656374 C 2.792564662637 -1.904938333785 0.814624385486 H 3.328515755782 -2.674359208143 1.367905511743 N 3.071737297553 -0.564631703333 1.192148954172 C 2.536686094083 0.396141214778 0.283604525047 H 4.066342763967 -0.415225988908 1.355047914711 N 0.925321272113 1.078842066630 -1.396614726505 N 2.916720326420 1.747850450945 0.542772705392 H 0.959568916281 -1.488165260134 -1.760652922316 H 3.019150239131 3.616246959049 -0.486927312694 C 2.548761272829 2.631448995240 -0.505449066846 H 3.906614882232 1.818034029241 0.769740846670 H 1.616120487442 -3.262266035736 -0.315105857153 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.529949794469686, 0.8164876617621477, 0.7670602593920665, -6.931944573901727, 0.9421161605462613, 1.6404779313334583, -7.664810957929473, -3.283069397002606, 0.22585489048636717, -8.721274363676098, -1.0926517219453302, 1.349981709524878, -5.277116820205735, -3.3837307202606617, -0.6438922875807646, -7.542802913929904, 2.544341756113487, 2.7788460315401116, -1.3723444113586893, 2.722721473508049, -0.151039636327173, -2.584999046017001, 2.539037809913135, 1.3300551463842798, -3.6643820840805605, -1.2580549241983099, -0.6967938173138876, -3.269785069772214, 4.258387561733679, 1.867533031419323, -1.8207126736743633, -1.698378620524283, -0.3301776441653784, -4.469061389013945, -5.1457240773199135, -1.3493228317672974, -10.285099715856393, -0.5058594585681921, 0.36696006255040076, -8.88416444666435, -4.95150885979862, 0.15852801115387455], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:57:54 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.529949794470 0.816487661762 0.767060259392 12.000000000000 C -6.931944573902 0.942116160546 1.640477931333 12.000000000000 C -7.664810957929 -3.283069397003 0.225854890486 12.000000000000 N -8.721274363676 -1.092651721945 1.349981709525 14.003074004430 C -5.277116820206 -3.383730720261 -0.643892287581 12.000000000000 H -7.542802913930 2.544341756113 2.778846031540 1.007825032230 H -1.372344411359 2.722721473508 -0.151039636327 1.007825032230 N -2.584999046017 2.539037809913 1.330055146384 14.003074004430 N -3.664382084081 -1.258054924198 -0.696793817314 14.003074004430 H -3.269785069772 4.258387561734 1.867533031419 1.007825032230 H -1.820712673674 -1.698378620524 -0.330177644165 1.007825032230 H -4.469061389014 -5.145724077320 -1.349322831767 1.007825032230 H -10.285099715856 -0.505859458568 0.366960062550 1.007825032230 H -8.884164446664 -4.951508859799 0.158528011154 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12283 B = 0.01658 C = 0.01472 [cm^-1] Rotational constants: A = 3682.43782 B = 497.18218 C = 441.21942 [MHz] Nuclear repulsion = 295.379046095114177 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295556 Total Blocks = 2205 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4786 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0289 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.913 [GiB]. Minimum eigenvalue in the overlap matrix is 1.4038017310E-03. Reciprocal condition number of the overlap matrix is 2.5081249808E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.51182614914092 -3.20512e+02 0.00000e+00 @DF-RKS iter 1: -320.40915614204914 1.02670e-01 7.04162e-03 DIIS/ADIIS @DF-RKS iter 2: -320.23663415410272 1.72522e-01 8.45709e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85712071614654 -6.20487e-01 8.25496e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85958987530307 -2.46916e-03 6.09969e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86266330353800 -3.07343e-03 1.72159e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86290441595821 -2.41112e-04 6.79346e-05 DIIS @DF-RKS iter 7: -320.86294229068011 -3.78747e-05 4.53115e-06 DIIS @DF-RKS iter 8: -320.86294241769713 -1.27017e-07 2.70723e-06 DIIS @DF-RKS iter 9: -320.86294247471977 -5.70226e-08 6.67801e-07 DIIS @DF-RKS iter 10: -320.86294247795183 -3.23206e-09 1.40771e-07 DIIS @DF-RKS iter 11: -320.86294247808030 -1.28466e-10 7.99215e-08 DIIS @DF-RKS iter 12: -320.86294247813453 -5.42286e-11 1.82626e-08 DIIS @DF-RKS iter 13: -320.86294247813720 -2.67164e-12 6.75921e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000026074 ; deviation = 2.607e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338104 2A -14.336068 3A -14.320951 4A -10.238507 5A -10.200403 6A -10.194685 7A -10.180238 8A -0.960311 9A -0.900677 10A -0.872917 11A -0.733944 12A -0.680920 13A -0.612586 14A -0.535973 15A -0.516335 16A -0.508384 17A -0.467597 18A -0.451135 19A -0.426693 20A -0.403140 21A -0.382867 22A -0.362152 23A -0.313589 24A -0.282484 25A -0.221172 26A -0.143911 Virtual: 27A 0.025560 28A 0.049262 29A 0.062857 30A 0.086324 31A 0.101579 32A 0.109626 33A 0.114306 34A 0.143853 35A 0.145874 36A 0.209838 37A 0.240667 38A 0.264945 39A 0.324793 40A 0.339053 41A 0.406531 42A 0.424231 43A 0.442002 44A 0.471787 45A 0.484539 46A 0.491933 47A 0.522626 48A 0.530890 49A 0.541657 50A 0.568518 51A 0.586649 52A 0.598364 53A 0.604459 54A 0.617378 55A 0.626576 56A 0.653999 57A 0.667622 58A 0.690765 59A 0.704634 60A 0.762139 61A 0.773444 62A 0.795835 63A 0.826746 64A 0.828691 65A 0.847311 66A 0.879390 67A 0.897853 68A 0.907376 69A 0.955047 70A 0.975005 71A 1.015041 72A 1.027341 73A 1.032762 74A 1.057163 75A 1.071929 76A 1.132768 77A 1.157957 78A 1.234988 79A 1.289099 80A 1.319592 81A 1.354750 82A 1.394509 83A 1.433862 84A 1.452495 85A 1.458714 86A 1.494858 87A 1.529945 88A 1.550918 89A 1.568603 90A 1.583746 91A 1.604163 92A 1.627952 93A 1.658982 94A 1.660489 95A 1.700476 96A 1.728735 97A 1.745313 98A 1.753180 99A 1.800903 100A 1.811269 101A 1.833824 102A 1.870773 103A 1.932341 104A 1.940967 105A 1.969768 106A 1.998553 107A 2.015041 108A 2.033122 109A 2.048644 110A 2.080486 111A 2.086179 112A 2.135037 113A 2.166395 114A 2.231115 115A 2.306524 116A 2.363338 117A 2.400747 118A 2.435544 119A 2.502219 120A 2.522775 121A 2.567684 122A 2.585136 123A 2.604779 124A 2.633245 125A 2.688827 126A 2.710042 127A 2.778526 128A 2.827095 129A 2.849226 130A 2.925842 131A 2.969186 132A 3.136889 133A 3.377481 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86294247813720 => Energetics <= Nuclear Repulsion Energy = 295.3790460951141768 One-Electron Energy = -1019.0690923035487003 Two-Electron Energy = 439.3314651244036781 DFT Exchange-Correlation Energy = -36.4968290641063220 Empirical Dispersion Energy = -0.0075323300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8629424781371426 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.2998125 -288.8614920 0.4383206 Dipole Y : 31.3496052 -30.9068798 0.4427254 Dipole Z : -29.5876529 29.1610331 -0.4266199 Magnitude : 0.7550730 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:57:57 2023 Module time: user time = 40.99 seconds = 0.68 minutes system time = 0.49 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 15885.82 seconds = 264.76 minutes system time = 337.11 seconds = 5.62 minutes total time = 1583 seconds = 26.38 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:57:57 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.529949794470 0.816487661762 0.767060259392 12.000000000000 C -6.931944573902 0.942116160546 1.640477931333 12.000000000000 C -7.664810957929 -3.283069397003 0.225854890486 12.000000000000 N -8.721274363676 -1.092651721945 1.349981709525 14.003074004430 C -5.277116820206 -3.383730720261 -0.643892287581 12.000000000000 H -7.542802913930 2.544341756113 2.778846031540 1.007825032230 H -1.372344411359 2.722721473508 -0.151039636327 1.007825032230 N -2.584999046017 2.539037809913 1.330055146384 14.003074004430 N -3.664382084081 -1.258054924198 -0.696793817314 14.003074004430 H -3.269785069772 4.258387561734 1.867533031419 1.007825032230 H -1.820712673674 -1.698378620524 -0.330177644165 1.007825032230 H -4.469061389014 -5.145724077320 -1.349322831767 1.007825032230 H -10.285099715856 -0.505859458568 0.366960062550 1.007825032230 H -8.884164446664 -4.951508859799 0.158528011154 1.007825032230 Nuclear repulsion = 295.379046095114177 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295556 Total Blocks = 2205 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.003883964698 0.000009569323 -0.003552019440 2 -0.008119586917 0.001877268003 0.003309020438 3 -0.005131992486 0.002330243197 0.002098330069 4 0.001846482959 -0.004294480132 0.000140169167 5 0.008703215428 0.007967368523 -0.001182257496 6 0.001212242493 -0.000995790365 -0.000191849715 7 0.000871936925 -0.004466459016 0.002991294084 8 0.004182406873 0.002568787083 -0.003562442877 9 -0.005340514781 -0.004251718799 0.003406844284 10 -0.002716067191 0.001033330803 0.000874926864 11 0.001862406060 -0.000285251558 -0.003298672944 12 0.000395036583 -0.000782518252 0.000235402208 13 -0.000479447697 0.000656882033 -0.001298442374 14 -0.001165459667 -0.001362297717 0.000037167564 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:57:59 2023 Module time: user time = 14.09 seconds = 0.23 minutes system time = 0.29 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 15900.28 seconds = 265.00 minutes system time = 337.42 seconds = 5.62 minutes total time = 1585 seconds = 26.42 minutes Psi4 stopped on: Monday, 04 September 2023 02:57PM Psi4 wall time for execution: 0:00:05.24 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.038444234965708, -2.3520555542513892, -1.466536528272537, 3.5286398536920216, -4.211444350342924, -0.19056297743563205, 1.339040985230246, 1.409659864426489, -4.43304525352988, 3.063215910807693, 4.389127597380571, -2.692513300992323, 3.047712090876163, 0.14562866120830134, -1.2181071796960103, 2.450909861473085, 5.745163145821115, -4.106474376746118, 5.277182400015177, -3.5998117367401776, 1.5394169836876765, 6.2899831826988315, -5.053806464486955, 2.5849667826979372, 5.804742221730068, -1.0669992810507376, 2.2528350241352033, 4.793641984073739, 0.7485984029365421, 0.5359348802794345, 7.6842741561345065, -0.7846633992089321, 2.5606694456768606, 1.7486037823530256, 2.038716038553412, -2.6392193358747824, 5.511802601489727, 3.3029586605442236, 1.0256917615652992, 1.813322450273343, -2.8122247710736947, -3.32715182516457, 5.705367083567352, 6.8337163546221005, -0.9201592639960843, 4.81646076482017, 4.9727179141149405, -0.9551603067075045, 7.382432205056089, 3.435586402027787, 1.4545993877848058, 3.054025107006769, -6.164789355923382, -0.5954637705469701], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:57:59 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.038444234966 -2.352055554251 -1.466536528273 14.003074004430 C 3.528639853692 -4.211444350343 -0.190562977436 12.000000000000 H 1.339040985230 1.409659864426 -4.433045253530 1.007825032230 C 3.063215910808 4.389127597381 -2.692513300992 12.000000000000 C 3.047712090876 0.145628661208 -1.218107179696 12.000000000000 H 2.450909861473 5.745163145821 -4.106474376746 1.007825032230 C 5.277182400015 -3.599811736740 1.539416983688 12.000000000000 H 6.289983182699 -5.053806464487 2.584966782698 1.007825032230 N 5.804742221730 -1.066999281051 2.252835024135 14.003074004430 C 4.793641984074 0.748598402937 0.535934880279 12.000000000000 H 7.684274156135 -0.784663399209 2.560669445677 1.007825032230 N 1.748603782353 2.038716038553 -2.639219335875 14.003074004430 N 5.511802601490 3.302958660544 1.025691761565 14.003074004430 H 1.813322450273 -2.812224771074 -3.327151825165 1.007825032230 H 5.705367083567 6.833716354622 -0.920159263996 1.007825032230 C 4.816460764820 4.972717914115 -0.955160306708 12.000000000000 H 7.382432205056 3.435586402028 1.454599387785 1.007825032230 H 3.054025107007 -6.164789355923 -0.595463770547 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03457 B = 0.02110 C = 0.01527 [cm^-1] Rotational constants: A = 1036.39347 B = 632.44192 C = 457.85205 [MHz] Nuclear repulsion = 519.610023899460316 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375884 Total Blocks = 2763 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.169 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4269 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6296 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.419 [GiB]. Minimum eigenvalue in the overlap matrix is 9.8856808173E-04. Reciprocal condition number of the overlap matrix is 1.7625153036E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.22506051918401 -4.52225e+02 0.00000e+00 @DF-RKS iter 1: -451.88062654360135 3.44434e-01 5.51819e-03 DIIS/ADIIS @DF-RKS iter 2: -451.69526945338509 1.85357e-01 6.63023e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40028012829043 -7.05011e-01 6.26569e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40509085297725 -4.81072e-03 2.88421e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40634641912561 -1.25557e-03 7.05980e-05 DIIS @DF-RKS iter 6: -452.40641917094990 -7.27518e-05 1.34855e-05 DIIS @DF-RKS iter 7: -452.40642130795419 -2.13700e-06 6.42535e-06 DIIS @DF-RKS iter 8: -452.40642187061235 -5.62658e-07 2.92618e-06 DIIS @DF-RKS iter 9: -452.40642200897440 -1.38362e-07 8.90590e-07 DIIS @DF-RKS iter 10: -452.40642202199763 -1.30232e-08 2.82581e-07 DIIS @DF-RKS iter 11: -452.40642202311346 -1.11584e-09 1.57018e-07 DIIS @DF-RKS iter 12: -452.40642202353399 -4.20528e-10 3.06061e-08 DIIS @DF-RKS iter 13: -452.40642202354542 -1.14255e-11 1.99281e-08 DIIS @DF-RKS iter 14: -452.40642202355116 -5.74119e-12 4.99345e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999594154 ; deviation = -4.058e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339525 2A -14.338467 3A -14.337949 4A -14.337828 5A -10.226229 6A -10.225010 7A -10.205782 8A -10.204519 9A -10.204286 10A -10.203569 11A -0.977205 12A -0.924463 13A -0.920368 14A -0.871503 15A -0.758026 16A -0.704870 17A -0.689412 18A -0.634286 19A -0.557369 20A -0.549955 21A -0.523758 22A -0.510863 23A -0.477854 24A -0.475635 25A -0.448820 26A -0.438509 27A -0.421216 28A -0.407907 29A -0.361867 30A -0.360991 31A -0.350875 32A -0.340076 33A -0.289051 34A -0.260180 35A -0.178381 36A -0.129018 Virtual: 37A 0.008550 38A 0.041217 39A 0.050107 40A 0.057385 41A 0.064427 42A 0.095804 43A 0.106536 44A 0.122065 45A 0.123378 46A 0.128490 47A 0.161089 48A 0.180165 49A 0.222903 50A 0.229239 51A 0.238129 52A 0.294658 53A 0.294867 54A 0.333257 55A 0.374773 56A 0.396873 57A 0.421803 58A 0.434645 59A 0.462307 60A 0.463086 61A 0.463505 62A 0.482851 63A 0.489730 64A 0.492032 65A 0.509639 66A 0.544287 67A 0.551887 68A 0.560867 69A 0.564129 70A 0.577946 71A 0.578756 72A 0.584579 73A 0.598223 74A 0.629237 75A 0.640242 76A 0.644579 77A 0.655080 78A 0.670005 79A 0.676795 80A 0.692895 81A 0.735859 82A 0.739096 83A 0.761578 84A 0.767919 85A 0.773846 86A 0.825151 87A 0.839517 88A 0.850602 89A 0.888051 90A 0.892019 91A 0.933680 92A 0.944865 93A 0.973876 94A 0.983922 95A 1.008201 96A 1.013779 97A 1.028267 98A 1.031302 99A 1.041649 100A 1.054564 101A 1.060658 102A 1.079080 103A 1.123446 104A 1.144216 105A 1.170622 106A 1.258505 107A 1.273816 108A 1.323132 109A 1.329551 110A 1.344316 111A 1.403256 112A 1.413755 113A 1.416416 114A 1.426541 115A 1.448627 116A 1.493809 117A 1.502791 118A 1.543869 119A 1.565218 120A 1.567511 121A 1.579605 122A 1.582400 123A 1.617385 124A 1.625813 125A 1.630541 126A 1.631337 127A 1.632594 128A 1.659349 129A 1.684944 130A 1.698907 131A 1.713276 132A 1.737476 133A 1.765570 134A 1.776453 135A 1.824067 136A 1.831933 137A 1.842968 138A 1.845055 139A 1.914056 140A 1.935569 141A 1.944595 142A 1.958743 143A 1.973985 144A 1.978048 145A 1.987912 146A 2.033509 147A 2.057455 148A 2.064005 149A 2.090059 150A 2.117368 151A 2.129752 152A 2.177889 153A 2.205267 154A 2.223535 155A 2.267284 156A 2.353767 157A 2.371792 158A 2.380676 159A 2.409163 160A 2.430724 161A 2.443827 162A 2.457751 163A 2.532247 164A 2.541804 165A 2.552399 166A 2.592512 167A 2.613147 168A 2.622929 169A 2.686603 170A 2.714066 171A 2.721902 172A 2.755361 173A 2.872173 174A 2.900353 175A 2.910442 176A 2.923057 177A 2.940219 178A 2.996715 179A 3.364923 180A 3.383860 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40642202355116 => Energetics <= Nuclear Repulsion Energy = 519.6100238994603160 One-Electron Energy = -1642.8417826066772705 Two-Electron Energy = 722.0398629132810129 DFT Exchange-Correlation Energy = -51.2026297396150341 Empirical Dispersion Energy = -0.0118964900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4064220235511016 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.6251756 288.6056229 0.9804474 Dipole Y : -30.9391666 30.7358798 -0.2032869 Dipole Z : 29.5971738 -30.4586138 -0.8614400 Magnitude : 1.3208639 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:58:05 2023 Module time: user time = 64.16 seconds = 1.07 minutes system time = 0.90 seconds = 0.02 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 15965.47 seconds = 266.09 minutes system time = 338.36 seconds = 5.64 minutes total time = 1591 seconds = 26.52 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:58:05 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.038444234966 -2.352055554251 -1.466536528273 14.003074004430 C 3.528639853692 -4.211444350343 -0.190562977436 12.000000000000 H 1.339040985230 1.409659864426 -4.433045253530 1.007825032230 C 3.063215910808 4.389127597381 -2.692513300992 12.000000000000 C 3.047712090876 0.145628661208 -1.218107179696 12.000000000000 H 2.450909861473 5.745163145821 -4.106474376746 1.007825032230 C 5.277182400015 -3.599811736740 1.539416983688 12.000000000000 H 6.289983182699 -5.053806464487 2.584966782698 1.007825032230 N 5.804742221730 -1.066999281051 2.252835024135 14.003074004430 C 4.793641984074 0.748598402937 0.535934880279 12.000000000000 H 7.684274156135 -0.784663399209 2.560669445677 1.007825032230 N 1.748603782353 2.038716038553 -2.639219335875 14.003074004430 N 5.511802601490 3.302958660544 1.025691761565 14.003074004430 H 1.813322450273 -2.812224771074 -3.327151825165 1.007825032230 H 5.705367083567 6.833716354622 -0.920159263996 1.007825032230 C 4.816460764820 4.972717914115 -0.955160306708 12.000000000000 H 7.382432205056 3.435586402028 1.454599387785 1.007825032230 H 3.054025107007 -6.164789355923 -0.595463770547 1.007825032230 Nuclear repulsion = 519.610023899460316 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375884 Total Blocks = 2763 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001577309152 -0.000054687970 -0.002239210049 2 -0.000584630341 -0.007375417564 -0.000750743796 3 -0.001951120141 -0.001733697008 -0.004224246707 4 -0.002473716185 0.002831637510 -0.005924592890 5 -0.002923985575 -0.000886452449 -0.006772485197 6 0.000871364417 -0.001538710586 0.001274356404 7 0.001197965842 0.001992624539 0.001906958163 8 -0.000112832910 0.000668157177 -0.001052552021 9 0.003323051501 -0.001232208575 -0.000708173389 10 0.003758298985 0.002732859606 0.005528735485 11 -0.003887798511 0.000153900281 0.000408175370 12 0.002913994168 0.002337083715 0.007593105725 13 0.003558308540 0.001691083779 -0.002384769431 14 -0.000122454672 0.001001730980 0.002699254934 15 0.000766520830 0.000808597526 -0.000274034060 16 0.000329342557 -0.004117138598 0.004430366993 17 -0.003929429225 -0.000476745531 0.000275224044 18 0.000855655178 0.003172310005 0.000208742264 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:58:07 2023 Module time: user time = 23.29 seconds = 0.39 minutes system time = 0.49 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 15989.03 seconds = 266.48 minutes system time = 338.86 seconds = 5.65 minutes total time = 1593 seconds = 26.55 minutes Psi4 stopped on: Monday, 04 September 2023 02:58PM Psi4 wall time for execution: 0:00:08.45 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.529949794469686, 0.8164876617621477, 0.7670602593920665, -6.931944573901727, 0.9421161605462613, 1.6404779313334583, -7.664810957929473, -3.283069397002606, 0.22585489048636717, -8.721274363676098, -1.0926517219453302, 1.349981709524878, -5.277116820205735, -3.3837307202606617, -0.6438922875807646, -7.542802913929904, 2.544341756113487, 2.7788460315401116, -1.3723444113586893, 2.722721473508049, -0.151039636327173, -2.584999046017001, 2.539037809913135, 1.3300551463842798, -3.6643820840805605, -1.2580549241983099, -0.6967938173138876, -3.269785069772214, 4.258387561733679, 1.867533031419323, -1.8207126736743633, -1.698378620524283, -0.3301776441653784, -4.469061389013945, -5.1457240773199135, -1.3493228317672974, -10.285099715856393, -0.5058594585681921, 0.36696006255040076, -8.88416444666435, -4.95150885979862, 0.15852801115387455, 2.038444234965708, -2.3520555542513892, -1.466536528272537, 3.5286398536920216, -4.211444350342924, -0.19056297743563205, 1.339040985230246, 1.409659864426489, -4.43304525352988, 3.063215910807693, 4.389127597380571, -2.692513300992323, 3.047712090876163, 0.14562866120830134, -1.2181071796960103, 2.450909861473085, 5.745163145821115, -4.106474376746118, 5.277182400015177, -3.5998117367401776, 1.5394169836876765, 6.2899831826988315, -5.053806464486955, 2.5849667826979372, 5.804742221730068, -1.0669992810507376, 2.2528350241352033, 4.793641984073739, 0.7485984029365421, 0.5359348802794345, 7.6842741561345065, -0.7846633992089321, 2.5606694456768606, 1.7486037823530256, 2.038716038553412, -2.6392193358747824, 5.511802601489727, 3.3029586605442236, 1.0256917615652992, 1.813322450273343, -2.8122247710736947, -3.32715182516457, 5.705367083567352, 6.8337163546221005, -0.9201592639960843, 4.81646076482017, 4.9727179141149405, -0.9551603067075045, 7.382432205056089, 3.435586402027787, 1.4545993877848058, 3.054025107006769, -6.164789355923382, -0.5954637705469701], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:58:07 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.529949794470 0.816487661762 0.767060259392 12.000000000000 C -6.931944573902 0.942116160546 1.640477931333 12.000000000000 C -7.664810957929 -3.283069397003 0.225854890486 12.000000000000 N -8.721274363676 -1.092651721945 1.349981709525 14.003074004430 C -5.277116820206 -3.383730720261 -0.643892287581 12.000000000000 H -7.542802913930 2.544341756113 2.778846031540 1.007825032230 H -1.372344411359 2.722721473508 -0.151039636327 1.007825032230 N -2.584999046017 2.539037809913 1.330055146384 14.003074004430 N -3.664382084081 -1.258054924198 -0.696793817314 14.003074004430 H -3.269785069772 4.258387561734 1.867533031419 1.007825032230 H -1.820712673674 -1.698378620524 -0.330177644165 1.007825032230 H -4.469061389014 -5.145724077320 -1.349322831767 1.007825032230 H -10.285099715856 -0.505859458568 0.366960062550 1.007825032230 H -8.884164446664 -4.951508859799 0.158528011154 1.007825032230 N 2.038444234966 -2.352055554251 -1.466536528273 14.003074004430 C 3.528639853692 -4.211444350343 -0.190562977436 12.000000000000 H 1.339040985230 1.409659864426 -4.433045253530 1.007825032230 C 3.063215910808 4.389127597381 -2.692513300992 12.000000000000 C 3.047712090876 0.145628661208 -1.218107179696 12.000000000000 H 2.450909861473 5.745163145821 -4.106474376746 1.007825032230 C 5.277182400015 -3.599811736740 1.539416983688 12.000000000000 H 6.289983182699 -5.053806464487 2.584966782698 1.007825032230 N 5.804742221730 -1.066999281051 2.252835024135 14.003074004430 C 4.793641984074 0.748598402937 0.535934880279 12.000000000000 H 7.684274156135 -0.784663399209 2.560669445677 1.007825032230 N 1.748603782353 2.038716038553 -2.639219335875 14.003074004430 N 5.511802601490 3.302958660544 1.025691761565 14.003074004430 H 1.813322450273 -2.812224771074 -3.327151825165 1.007825032230 H 5.705367083567 6.833716354622 -0.920159263996 1.007825032230 C 4.816460764820 4.972717914115 -0.955160306708 12.000000000000 H 7.382432205056 3.435586402028 1.454599387785 1.007825032230 H 3.054025107007 -6.164789355923 -0.595463770547 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02675 B = 0.00908 C = 0.00765 [cm^-1] Rotational constants: A = 801.84385 B = 272.13879 C = 229.47421 [MHz] Nuclear repulsion = 1190.817829844340849 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661851 Total Blocks = 4775 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.940 GiB; user supplied 2.477 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2536 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8165 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.111 [GiB]. Minimum eigenvalue in the overlap matrix is 9.5302496418E-04. Reciprocal condition number of the overlap matrix is 1.6724511773E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.81496283690296 -7.72815e+02 0.00000e+00 @DF-RKS iter 1: -772.33720985402442 4.77753e-01 4.31147e-03 DIIS/ADIIS @DF-RKS iter 2: -771.91471540374857 4.22494e-01 5.25439e-03 DIIS/ADIIS @DF-RKS iter 3: -773.26834246997225 -1.35363e+00 6.53784e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27867236146801 -1.03299e-02 4.67345e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28821587392054 -9.54351e-03 1.81995e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28980390355173 -1.58803e-03 5.55811e-05 DIIS @DF-RKS iter 7: -773.28994731927764 -1.43416e-04 7.84956e-06 DIIS @DF-RKS iter 8: -773.28994969747680 -2.37820e-06 3.27981e-06 DIIS @DF-RKS iter 9: -773.28995017869192 -4.81215e-07 9.99329e-07 DIIS @DF-RKS iter 10: -773.28995022197353 -4.32816e-08 3.59119e-07 DIIS @DF-RKS iter 11: -773.28995022753077 -5.55724e-09 1.42694e-07 DIIS @DF-RKS iter 12: -773.28995022843071 -8.99945e-10 5.27590e-08 DIIS @DF-RKS iter 13: -773.28995022855622 -1.25510e-10 1.96412e-08 DIIS @DF-RKS iter 14: -773.28995022857373 -1.75078e-11 8.08573e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000650389 ; deviation = 6.504e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.359424 2A -14.359390 3A -14.355108 4A -14.354870 5A -14.305946 6A -14.300381 7A -14.299888 8A -10.244982 9A -10.241066 10A -10.221027 11A -10.220317 12A -10.218782 13A -10.217676 14A -10.212296 15A -10.180428 16A -10.174718 17A -10.154245 18A -0.995048 19A -0.942921 20A -0.937797 21A -0.931979 22A -0.889529 23A -0.875851 24A -0.843643 25A -0.773866 26A -0.720304 27A -0.710740 28A -0.706345 29A -0.656176 30A -0.651002 31A -0.588100 32A -0.573759 33A -0.565488 34A -0.540111 35A -0.527909 36A -0.510038 37A -0.496006 38A -0.492911 39A -0.488630 40A -0.484404 41A -0.465640 42A -0.454682 43A -0.443845 44A -0.436018 45A -0.425973 46A -0.421180 47A -0.403466 48A -0.385561 49A -0.377175 50A -0.375810 51A -0.366511 52A -0.356566 53A -0.352974 54A -0.340125 55A -0.308009 56A -0.288161 57A -0.275709 58A -0.258654 59A -0.196966 60A -0.195315 61A -0.148716 62A -0.120138 Virtual: 63A -0.007459 64A 0.028408 65A 0.038109 66A 0.041451 67A 0.047266 68A 0.050334 69A 0.082935 70A 0.084849 71A 0.090560 72A 0.098393 73A 0.102969 74A 0.110211 75A 0.114131 76A 0.121387 77A 0.127037 78A 0.146409 79A 0.150245 80A 0.152190 81A 0.165946 82A 0.181293 83A 0.199024 84A 0.207340 85A 0.213967 86A 0.223009 87A 0.242992 88A 0.267431 89A 0.277234 90A 0.281943 91A 0.288495 92A 0.319449 93A 0.347308 94A 0.359885 95A 0.365218 96A 0.381484 97A 0.405334 98A 0.419538 99A 0.426578 100A 0.438461 101A 0.441287 102A 0.449447 103A 0.451048 104A 0.460480 105A 0.468583 106A 0.477316 107A 0.480998 108A 0.493435 109A 0.504287 110A 0.508657 111A 0.519469 112A 0.526087 113A 0.536845 114A 0.545714 115A 0.546613 116A 0.555570 117A 0.558215 118A 0.564303 119A 0.570606 120A 0.582176 121A 0.586087 122A 0.592153 123A 0.600693 124A 0.611213 125A 0.612303 126A 0.627234 127A 0.632102 128A 0.638752 129A 0.643363 130A 0.646174 131A 0.651262 132A 0.659368 133A 0.664318 134A 0.668462 135A 0.685625 136A 0.703205 137A 0.706323 138A 0.722215 139A 0.728681 140A 0.742518 141A 0.746068 142A 0.762733 143A 0.768695 144A 0.778512 145A 0.788141 146A 0.805891 147A 0.826688 148A 0.829892 149A 0.854006 150A 0.864800 151A 0.876913 152A 0.881124 153A 0.885541 154A 0.899341 155A 0.904842 156A 0.923902 157A 0.931929 158A 0.941037 159A 0.961867 160A 0.966205 161A 0.979589 162A 0.986623 163A 0.994345 164A 1.000657 165A 1.005552 166A 1.014778 167A 1.027389 168A 1.029648 169A 1.038356 170A 1.044101 171A 1.047211 172A 1.060647 173A 1.068673 174A 1.070386 175A 1.088249 176A 1.098703 177A 1.111894 178A 1.129709 179A 1.137414 180A 1.156983 181A 1.165437 182A 1.187601 183A 1.257403 184A 1.260291 185A 1.296332 186A 1.307768 187A 1.319119 188A 1.327006 189A 1.338243 190A 1.361691 191A 1.381774 192A 1.389166 193A 1.408651 194A 1.417224 195A 1.417657 196A 1.435010 197A 1.441558 198A 1.464258 199A 1.475193 200A 1.482898 201A 1.487123 202A 1.496548 203A 1.521826 204A 1.541007 205A 1.551189 206A 1.553963 207A 1.559676 208A 1.562419 209A 1.576143 210A 1.576530 211A 1.596774 212A 1.604360 213A 1.614496 214A 1.615862 215A 1.617221 216A 1.626723 217A 1.627160 218A 1.637981 219A 1.651626 220A 1.664406 221A 1.685827 222A 1.687247 223A 1.694980 224A 1.704718 225A 1.714226 226A 1.721899 227A 1.734530 228A 1.748692 229A 1.763062 230A 1.764093 231A 1.786067 232A 1.802985 233A 1.815630 234A 1.820955 235A 1.827668 236A 1.830689 237A 1.852243 238A 1.861367 239A 1.872652 240A 1.904025 241A 1.915633 242A 1.922055 243A 1.934644 244A 1.944109 245A 1.953509 246A 1.962890 247A 1.967771 248A 1.980234 249A 1.989568 250A 2.007762 251A 2.019340 252A 2.032912 253A 2.049058 254A 2.064049 255A 2.068387 256A 2.082423 257A 2.096427 258A 2.103275 259A 2.107392 260A 2.121555 261A 2.134458 262A 2.143392 263A 2.164559 264A 2.194402 265A 2.203695 266A 2.233842 267A 2.247369 268A 2.267844 269A 2.293215 270A 2.334424 271A 2.347166 272A 2.357707 273A 2.372218 274A 2.390225 275A 2.401676 276A 2.416228 277A 2.428332 278A 2.432192 279A 2.446222 280A 2.464948 281A 2.523488 282A 2.532625 283A 2.542743 284A 2.555682 285A 2.564392 286A 2.593469 287A 2.594874 288A 2.605022 289A 2.609843 290A 2.631444 291A 2.640383 292A 2.663184 293A 2.687107 294A 2.705080 295A 2.712019 296A 2.723139 297A 2.745310 298A 2.753228 299A 2.823867 300A 2.856902 301A 2.874257 302A 2.896233 303A 2.899864 304A 2.916456 305A 2.930635 306A 2.953795 307A 2.963308 308A 2.986831 309A 3.014801 310A 3.182932 311A 3.349896 312A 3.368690 313A 3.407887 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28995022857373 => Energetics <= Nuclear Repulsion Energy = 1190.8178298443408494 One-Electron Energy = -3413.6909505269863985 Two-Electron Energy = 1537.3200858164113924 DFT Exchange-Correlation Energy = -87.7095317723397585 Empirical Dispersion Energy = -0.0273835900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2899502285739572 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.5635912 -0.2558690 2.3077222 Dipole Y : 0.4808652 -0.1710001 0.3098651 Dipole Z : -0.0056120 -1.2975808 -1.3031928 Magnitude : 2.6683159 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:58:25 2023 Module time: user time = 180.31 seconds = 3.01 minutes system time = 4.63 seconds = 0.08 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 16170.44 seconds = 269.51 minutes system time = 343.53 seconds = 5.73 minutes total time = 1611 seconds = 26.85 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:58:25 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.529949794470 0.816487661762 0.767060259392 12.000000000000 C -6.931944573902 0.942116160546 1.640477931333 12.000000000000 C -7.664810957929 -3.283069397003 0.225854890486 12.000000000000 N -8.721274363676 -1.092651721945 1.349981709525 14.003074004430 C -5.277116820206 -3.383730720261 -0.643892287581 12.000000000000 H -7.542802913930 2.544341756113 2.778846031540 1.007825032230 H -1.372344411359 2.722721473508 -0.151039636327 1.007825032230 N -2.584999046017 2.539037809913 1.330055146384 14.003074004430 N -3.664382084081 -1.258054924198 -0.696793817314 14.003074004430 H -3.269785069772 4.258387561734 1.867533031419 1.007825032230 H -1.820712673674 -1.698378620524 -0.330177644165 1.007825032230 H -4.469061389014 -5.145724077320 -1.349322831767 1.007825032230 H -10.285099715856 -0.505859458568 0.366960062550 1.007825032230 H -8.884164446664 -4.951508859799 0.158528011154 1.007825032230 N 2.038444234966 -2.352055554251 -1.466536528273 14.003074004430 C 3.528639853692 -4.211444350343 -0.190562977436 12.000000000000 H 1.339040985230 1.409659864426 -4.433045253530 1.007825032230 C 3.063215910808 4.389127597381 -2.692513300992 12.000000000000 C 3.047712090876 0.145628661208 -1.218107179696 12.000000000000 H 2.450909861473 5.745163145821 -4.106474376746 1.007825032230 C 5.277182400015 -3.599811736740 1.539416983688 12.000000000000 H 6.289983182699 -5.053806464487 2.584966782698 1.007825032230 N 5.804742221730 -1.066999281051 2.252835024135 14.003074004430 C 4.793641984074 0.748598402937 0.535934880279 12.000000000000 H 7.684274156135 -0.784663399209 2.560669445677 1.007825032230 N 1.748603782353 2.038716038553 -2.639219335875 14.003074004430 N 5.511802601490 3.302958660544 1.025691761565 14.003074004430 H 1.813322450273 -2.812224771074 -3.327151825165 1.007825032230 H 5.705367083567 6.833716354622 -0.920159263996 1.007825032230 C 4.816460764820 4.972717914115 -0.955160306708 12.000000000000 H 7.382432205056 3.435586402028 1.454599387785 1.007825032230 H 3.054025107007 -6.164789355923 -0.595463770547 1.007825032230 Nuclear repulsion = 1190.817829844340849 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661851 Total Blocks = 4775 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000792462784 -0.002177197777 -0.003573069838 2 -0.007666398512 0.000316871658 0.002955989243 3 -0.004049311998 0.003520577607 0.002342937644 4 0.003631846862 -0.003035805069 -0.000466096916 5 0.007112460400 0.003234405035 -0.001400740371 6 0.001181157899 -0.000748158820 -0.000901547125 7 -0.003335426115 -0.001629507828 0.005249406853 8 0.009047222305 0.002254776177 -0.003620784959 9 -0.001187199112 -0.002623228167 0.001202724737 10 -0.001838397414 0.001826610620 -0.000033901561 11 -0.002297292945 0.000308264431 0.000191784257 12 -0.000117588536 -0.000244135584 0.000039047663 13 -0.000386400861 0.000793304315 -0.000417008619 14 -0.000779955264 -0.001040248617 -0.000153390278 15 0.000404742636 -0.001005906949 -0.002668250563 16 -0.002983319464 -0.004421583300 -0.003051139525 17 -0.000458095552 -0.001690009359 -0.004637260596 18 -0.005226242750 -0.000740597861 -0.005411137660 19 -0.008104580879 -0.001249645328 -0.006921152248 20 0.000968167618 -0.001250254313 0.001188090342 21 0.002095582977 0.000762088320 0.002110122755 22 -0.000098978368 0.000535135124 -0.000742739071 23 0.003803536381 -0.001480842328 0.002918102666 24 0.003344525019 0.002260091940 0.002572240025 25 -0.003264354742 0.000061758650 -0.000375652753 26 0.005219974254 0.002970272685 0.007003702673 27 0.003946668259 0.003459097434 0.000971546924 28 0.000663203936 0.000901925562 0.002835729515 29 0.000745027991 0.001004632131 -0.000132673659 30 0.001117500611 -0.002899227334 0.003294771860 31 -0.003319550547 -0.000797398541 -0.000518327378 32 0.001028165310 0.002769757959 0.000177214896 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:58:33 2023 Module time: user time = 77.30 seconds = 1.29 minutes system time = 1.97 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 16248.18 seconds = 270.80 minutes system time = 345.52 seconds = 5.76 minutes total time = 1619 seconds = 26.98 minutes Psi4 stopped on: Monday, 04 September 2023 02:58PM Psi4 wall time for execution: 0:00:25.91 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.529949794469686, 0.8164876617621477, 0.7670602593920665, -6.931944573901727, 0.9421161605462613, 1.6404779313334583, -7.664810957929473, -3.283069397002606, 0.22585489048636717, -8.721274363676098, -1.0926517219453302, 1.349981709524878, -5.277116820205735, -3.3837307202606617, -0.6438922875807646, -7.542802913929904, 2.544341756113487, 2.7788460315401116, -1.3723444113586893, 2.722721473508049, -0.151039636327173, -2.584999046017001, 2.539037809913135, 1.3300551463842798, -3.6643820840805605, -1.2580549241983099, -0.6967938173138876, -3.269785069772214, 4.258387561733679, 1.867533031419323, -1.8207126736743633, -1.698378620524283, -0.3301776441653784, -4.469061389013945, -5.1457240773199135, -1.3493228317672974, -10.285099715856393, -0.5058594585681921, 0.36696006255040076, -8.88416444666435, -4.95150885979862, 0.15852801115387455, 2.038444234965708, -2.3520555542513892, -1.466536528272537, 3.5286398536920216, -4.211444350342924, -0.19056297743563205, 1.339040985230246, 1.409659864426489, -4.43304525352988, 3.063215910807693, 4.389127597380571, -2.692513300992323, 3.047712090876163, 0.14562866120830134, -1.2181071796960103, 2.450909861473085, 5.745163145821115, -4.106474376746118, 5.277182400015177, -3.5998117367401776, 1.5394169836876765, 6.2899831826988315, -5.053806464486955, 2.5849667826979372, 5.804742221730068, -1.0669992810507376, 2.2528350241352033, 4.793641984073739, 0.7485984029365421, 0.5359348802794345, 7.6842741561345065, -0.7846633992089321, 2.5606694456768606, 1.7486037823530256, 2.038716038553412, -2.6392193358747824, 5.511802601489727, 3.3029586605442236, 1.0256917615652992, 1.813322450273343, -2.8122247710736947, -3.32715182516457, 5.705367083567352, 6.8337163546221005, -0.9201592639960843, 4.81646076482017, 4.9727179141149405, -0.9551603067075045, 7.382432205056089, 3.435586402027787, 1.4545993877848058, 3.054025107006769, -6.164789355923382, -0.5954637705469701], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:58:33 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.529949794470 0.816487661762 0.767060259392 12.000000000000 C -6.931944573902 0.942116160546 1.640477931333 12.000000000000 C -7.664810957929 -3.283069397003 0.225854890486 12.000000000000 N -8.721274363676 -1.092651721945 1.349981709525 14.003074004430 C -5.277116820206 -3.383730720261 -0.643892287581 12.000000000000 H -7.542802913930 2.544341756113 2.778846031540 1.007825032230 H -1.372344411359 2.722721473508 -0.151039636327 1.007825032230 N -2.584999046017 2.539037809913 1.330055146384 14.003074004430 N -3.664382084081 -1.258054924198 -0.696793817314 14.003074004430 H -3.269785069772 4.258387561734 1.867533031419 1.007825032230 H -1.820712673674 -1.698378620524 -0.330177644165 1.007825032230 H -4.469061389014 -5.145724077320 -1.349322831767 1.007825032230 H -10.285099715856 -0.505859458568 0.366960062550 1.007825032230 H -8.884164446664 -4.951508859799 0.158528011154 1.007825032230 Gh(N) 2.038444234966 -2.352055554251 -1.466536528273 14.003074004430 Gh(C) 3.528639853692 -4.211444350343 -0.190562977436 12.000000000000 Gh(H) 1.339040985230 1.409659864426 -4.433045253530 1.007825032230 Gh(C) 3.063215910808 4.389127597381 -2.692513300992 12.000000000000 Gh(C) 3.047712090876 0.145628661208 -1.218107179696 12.000000000000 Gh(H) 2.450909861473 5.745163145821 -4.106474376746 1.007825032230 Gh(C) 5.277182400015 -3.599811736740 1.539416983688 12.000000000000 Gh(H) 6.289983182699 -5.053806464487 2.584966782698 1.007825032230 Gh(N) 5.804742221730 -1.066999281051 2.252835024135 14.003074004430 Gh(C) 4.793641984074 0.748598402937 0.535934880279 12.000000000000 Gh(H) 7.684274156135 -0.784663399209 2.560669445677 1.007825032230 Gh(N) 1.748603782353 2.038716038553 -2.639219335875 14.003074004430 Gh(N) 5.511802601490 3.302958660544 1.025691761565 14.003074004430 Gh(H) 1.813322450273 -2.812224771074 -3.327151825165 1.007825032230 Gh(H) 5.705367083567 6.833716354622 -0.920159263996 1.007825032230 Gh(C) 4.816460764820 4.972717914115 -0.955160306708 12.000000000000 Gh(H) 7.382432205056 3.435586402028 1.454599387785 1.007825032230 Gh(H) 3.054025107007 -6.164789355923 -0.595463770547 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02675 B = 0.00908 C = 0.00765 [cm^-1] Rotational constants: A = 801.84385 B = 272.13879 C = 229.47421 [MHz] Nuclear repulsion = 295.379046095114177 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661851 Total Blocks = 4775 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.940 GiB; user supplied 2.477 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2536 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8165 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.111 [GiB]. Minimum eigenvalue in the overlap matrix is 9.5302496418E-04. Reciprocal condition number of the overlap matrix is 1.6724511773E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.51186576269714 -3.20512e+02 0.00000e+00 @DF-RKS iter 1: -320.41029575057968 1.01570e-01 2.99185e-03 DIIS/ADIIS @DF-RKS iter 2: -319.42496475524837 9.85331e-01 4.64136e-03 DIIS/ADIIS @DF-RKS iter 3: -320.79657867560536 -1.37161e+00 1.10830e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85371419546448 -5.71355e-02 4.67345e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86133612520734 -7.62193e-03 2.41616e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86399252007186 -2.65639e-03 8.75293e-05 DIIS @DF-RKS iter 7: -320.86436957172253 -3.77052e-04 1.57257e-05 DIIS @DF-RKS iter 8: -320.86437749577681 -7.92405e-06 9.14871e-06 DIIS @DF-RKS iter 9: -320.86438125236407 -3.75659e-06 1.43849e-06 DIIS @DF-RKS iter 10: -320.86438132788328 -7.55192e-08 7.11884e-07 DIIS @DF-RKS iter 11: -320.86438135195169 -2.40684e-08 1.27109e-07 DIIS @DF-RKS iter 12: -320.86438135284516 -8.93465e-10 2.61971e-08 DIIS @DF-RKS iter 13: -320.86438135288495 -3.97904e-11 1.09304e-08 DIIS @DF-RKS iter 14: -320.86438135289080 -5.85487e-12 3.93237e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000578109 ; deviation = 5.781e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339291 2A -14.337024 3A -14.321697 4A -10.239200 5A -10.200988 6A -10.195279 7A -10.181143 8A -0.961026 9A -0.901360 10A -0.873612 11A -0.734594 12A -0.681565 13A -0.613255 14A -0.536572 15A -0.516951 16A -0.508967 17A -0.468271 18A -0.451744 19A -0.427369 20A -0.403734 21A -0.383616 22A -0.362823 23A -0.314294 24A -0.283250 25A -0.221909 26A -0.144817 Virtual: 27A 0.013911 28A 0.024719 29A 0.048154 30A 0.072057 31A 0.085186 32A 0.092190 33A 0.103075 34A 0.106118 35A 0.122027 36A 0.132636 37A 0.137405 38A 0.145530 39A 0.154546 40A 0.168996 41A 0.199590 42A 0.211790 43A 0.217609 44A 0.227753 45A 0.243120 46A 0.256401 47A 0.272100 48A 0.283710 49A 0.290126 50A 0.321711 51A 0.330149 52A 0.338184 53A 0.341385 54A 0.344961 55A 0.397764 56A 0.403015 57A 0.406272 58A 0.414880 59A 0.424930 60A 0.440545 61A 0.447022 62A 0.459996 63A 0.463850 64A 0.472506 65A 0.482227 66A 0.496880 67A 0.500808 68A 0.508242 69A 0.525158 70A 0.526382 71A 0.537809 72A 0.547112 73A 0.547871 74A 0.560583 75A 0.574655 76A 0.594849 77A 0.600392 78A 0.609037 79A 0.618250 80A 0.624612 81A 0.630543 82A 0.645058 83A 0.651074 84A 0.675303 85A 0.684363 86A 0.694537 87A 0.703635 88A 0.709921 89A 0.714758 90A 0.730091 91A 0.734063 92A 0.752207 93A 0.760574 94A 0.771879 95A 0.777483 96A 0.792342 97A 0.803726 98A 0.816628 99A 0.827104 100A 0.840784 101A 0.846978 102A 0.860204 103A 0.869833 104A 0.891175 105A 0.908175 106A 0.918711 107A 0.927133 108A 0.936196 109A 0.967124 110A 0.976842 111A 0.978881 112A 0.990703 113A 1.015734 114A 1.017960 115A 1.023774 116A 1.035502 117A 1.044523 118A 1.045511 119A 1.071791 120A 1.072820 121A 1.088450 122A 1.132224 123A 1.148274 124A 1.163590 125A 1.198787 126A 1.257554 127A 1.299569 128A 1.330836 129A 1.358107 130A 1.388697 131A 1.396198 132A 1.410979 133A 1.426707 134A 1.436535 135A 1.454734 136A 1.462614 137A 1.500135 138A 1.528909 139A 1.552207 140A 1.574225 141A 1.583479 142A 1.589852 143A 1.611970 144A 1.629560 145A 1.639060 146A 1.646471 147A 1.655801 148A 1.667962 149A 1.674738 150A 1.701384 151A 1.710588 152A 1.712643 153A 1.727149 154A 1.736060 155A 1.747043 156A 1.751110 157A 1.753952 158A 1.769621 159A 1.771810 160A 1.783474 161A 1.803696 162A 1.816899 163A 1.822314 164A 1.832409 165A 1.848473 166A 1.866043 167A 1.887178 168A 1.903356 169A 1.921475 170A 1.930707 171A 1.938232 172A 1.951665 173A 1.958552 174A 1.966449 175A 1.968119 176A 1.987107 177A 1.991493 178A 2.003668 179A 2.017390 180A 2.021860 181A 2.027736 182A 2.043570 183A 2.045288 184A 2.056379 185A 2.061814 186A 2.074843 187A 2.079505 188A 2.086781 189A 2.092385 190A 2.093475 191A 2.116408 192A 2.121363 193A 2.141695 194A 2.160213 195A 2.186973 196A 2.194411 197A 2.204883 198A 2.211231 199A 2.225967 200A 2.244130 201A 2.247348 202A 2.253726 203A 2.268111 204A 2.305565 205A 2.307945 206A 2.330061 207A 2.345425 208A 2.356080 209A 2.365997 210A 2.377385 211A 2.391554 212A 2.399989 213A 2.406030 214A 2.425584 215A 2.436435 216A 2.443013 217A 2.461045 218A 2.496883 219A 2.497320 220A 2.503971 221A 2.521651 222A 2.531217 223A 2.557746 224A 2.565216 225A 2.570776 226A 2.588769 227A 2.596853 228A 2.609449 229A 2.636659 230A 2.651119 231A 2.668660 232A 2.685642 233A 2.696340 234A 2.700729 235A 2.705778 236A 2.727985 237A 2.753480 238A 2.763885 239A 2.769892 240A 2.791755 241A 2.804874 242A 2.827944 243A 2.857037 244A 2.884404 245A 2.905568 246A 2.916734 247A 2.934719 248A 2.952874 249A 2.966204 250A 2.987562 251A 3.010746 252A 3.050479 253A 3.089393 254A 3.124960 255A 3.126743 256A 3.151530 257A 3.202544 258A 3.208364 259A 3.216328 260A 3.226804 261A 3.241449 262A 3.359805 263A 3.380179 264A 3.422883 265A 3.525074 266A 3.581906 267A 3.644395 268A 3.678809 269A 3.684697 270A 3.729741 271A 3.747836 272A 3.766144 273A 3.797861 274A 3.801770 275A 3.867756 276A 3.934224 277A 3.951812 278A 4.044965 279A 4.066513 280A 4.168003 281A 4.236235 282A 4.244227 283A 4.322494 284A 4.422577 285A 4.461943 286A 4.510466 287A 4.608933 288A 4.623506 289A 4.713639 290A 4.758372 291A 4.766014 292A 4.789830 293A 5.141606 294A 5.165173 295A 5.452882 296A 5.500422 297A 5.520721 298A 5.684077 299A 5.738306 300A 5.778605 301A 5.810181 302A 5.895004 303A 5.955729 304A 18.113522 305A 18.139554 306A 18.197535 307A 18.609296 308A 18.686861 309A 18.762075 310A 25.224924 311A 25.261101 312A 25.306305 313A 25.345795 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86438135289080 => Energetics <= Nuclear Repulsion Energy = 295.3790460951141768 One-Electron Energy = -1019.0362700134567149 Two-Electron Energy = 439.2950012181001966 DFT Exchange-Correlation Energy = -36.4946263226485001 Empirical Dispersion Energy = -0.0075323300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8643813528908595 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.2612772 -288.8614920 0.3997853 Dipole Y : 31.3478795 -30.9068798 0.4409996 Dipole Z : -29.5716272 29.1610331 -0.4105942 Magnitude : 0.7231158 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:58:49 2023 Module time: user time = 161.09 seconds = 2.68 minutes system time = 3.01 seconds = 0.05 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 16410.50 seconds = 273.51 minutes system time = 348.57 seconds = 5.81 minutes total time = 1635 seconds = 27.25 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:58:49 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.529949794470 0.816487661762 0.767060259392 12.000000000000 C -6.931944573902 0.942116160546 1.640477931333 12.000000000000 C -7.664810957929 -3.283069397003 0.225854890486 12.000000000000 N -8.721274363676 -1.092651721945 1.349981709525 14.003074004430 C -5.277116820206 -3.383730720261 -0.643892287581 12.000000000000 H -7.542802913930 2.544341756113 2.778846031540 1.007825032230 H -1.372344411359 2.722721473508 -0.151039636327 1.007825032230 N -2.584999046017 2.539037809913 1.330055146384 14.003074004430 N -3.664382084081 -1.258054924198 -0.696793817314 14.003074004430 H -3.269785069772 4.258387561734 1.867533031419 1.007825032230 H -1.820712673674 -1.698378620524 -0.330177644165 1.007825032230 H -4.469061389014 -5.145724077320 -1.349322831767 1.007825032230 H -10.285099715856 -0.505859458568 0.366960062550 1.007825032230 H -8.884164446664 -4.951508859799 0.158528011154 1.007825032230 Gh(N) 2.038444234966 -2.352055554251 -1.466536528273 14.003074004430 Gh(C) 3.528639853692 -4.211444350343 -0.190562977436 12.000000000000 Gh(H) 1.339040985230 1.409659864426 -4.433045253530 1.007825032230 Gh(C) 3.063215910808 4.389127597381 -2.692513300992 12.000000000000 Gh(C) 3.047712090876 0.145628661208 -1.218107179696 12.000000000000 Gh(H) 2.450909861473 5.745163145821 -4.106474376746 1.007825032230 Gh(C) 5.277182400015 -3.599811736740 1.539416983688 12.000000000000 Gh(H) 6.289983182699 -5.053806464487 2.584966782698 1.007825032230 Gh(N) 5.804742221730 -1.066999281051 2.252835024135 14.003074004430 Gh(C) 4.793641984074 0.748598402937 0.535934880279 12.000000000000 Gh(H) 7.684274156135 -0.784663399209 2.560669445677 1.007825032230 Gh(N) 1.748603782353 2.038716038553 -2.639219335875 14.003074004430 Gh(N) 5.511802601490 3.302958660544 1.025691761565 14.003074004430 Gh(H) 1.813322450273 -2.812224771074 -3.327151825165 1.007825032230 Gh(H) 5.705367083567 6.833716354622 -0.920159263996 1.007825032230 Gh(C) 4.816460764820 4.972717914115 -0.955160306708 12.000000000000 Gh(H) 7.382432205056 3.435586402028 1.454599387785 1.007825032230 Gh(H) 3.054025107007 -6.164789355923 -0.595463770547 1.007825032230 Nuclear repulsion = 295.379046095114177 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661851 Total Blocks = 4775 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.004000751678 -0.000093515869 -0.003435822032 2 -0.008141076697 0.002001206596 0.003362997029 3 -0.005175746747 0.002324246446 0.002097774806 4 0.001691490449 -0.004395973832 0.000207097686 5 0.008839312635 0.008075485176 -0.001023565074 6 0.001215496498 -0.000990898228 -0.000203671902 7 0.000865162561 -0.004512228979 0.003268796942 8 0.003779204548 0.002664817185 -0.003434424978 9 -0.006160971310 -0.004227835207 0.003706452724 10 -0.002864507515 0.001012847255 0.000745132904 11 0.001833876232 -0.000175539561 -0.003774064023 12 0.000382262220 -0.000810121578 0.000241731858 13 -0.000454170065 0.000649194080 -0.001344649725 14 -0.001179994545 -0.001370713260 0.000027538311 15 0.000279483268 -0.000114666736 0.000079687282 16 0.000040409724 -0.000031965883 0.000004991439 17 0.000242595725 0.000047956763 -0.000124966254 18 0.000043210355 0.000019701615 -0.000009474135 19 0.000269816782 -0.000150575543 -0.000242151376 20 0.000008566438 0.000001316595 -0.000008920008 21 0.000008418079 -0.000001576432 0.000015502969 22 -0.000000787923 -0.000002302532 0.000000609351 23 0.000017908440 -0.000012113234 0.000002644224 24 0.000065915272 -0.000024409015 -0.000032654505 25 0.000000211636 0.000000581419 -0.000000387628 26 0.000144143917 0.000121346373 -0.000060767006 27 0.000016097344 0.000028845478 0.000022057407 28 0.000167144553 -0.000040005934 -0.000057022081 29 -0.000003038479 0.000004292857 0.000005046575 30 0.000051339765 0.000005199954 -0.000029130493 31 0.000000723980 -0.000000698133 -0.000000572149 32 0.000005737106 -0.000004190199 -0.000002638969 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:58:57 2023 Module time: user time = 70.46 seconds = 1.17 minutes system time = 1.52 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 16481.26 seconds = 274.69 minutes system time = 350.10 seconds = 5.83 minutes total time = 1643 seconds = 27.38 minutes Psi4 stopped on: Monday, 04 September 2023 02:58PM Psi4 wall time for execution: 0:00:23.37 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.529949794469686, 0.8164876617621477, 0.7670602593920665, -6.931944573901727, 0.9421161605462613, 1.6404779313334583, -7.664810957929473, -3.283069397002606, 0.22585489048636717, -8.721274363676098, -1.0926517219453302, 1.349981709524878, -5.277116820205735, -3.3837307202606617, -0.6438922875807646, -7.542802913929904, 2.544341756113487, 2.7788460315401116, -1.3723444113586893, 2.722721473508049, -0.151039636327173, -2.584999046017001, 2.539037809913135, 1.3300551463842798, -3.6643820840805605, -1.2580549241983099, -0.6967938173138876, -3.269785069772214, 4.258387561733679, 1.867533031419323, -1.8207126736743633, -1.698378620524283, -0.3301776441653784, -4.469061389013945, -5.1457240773199135, -1.3493228317672974, -10.285099715856393, -0.5058594585681921, 0.36696006255040076, -8.88416444666435, -4.95150885979862, 0.15852801115387455, 2.038444234965708, -2.3520555542513892, -1.466536528272537, 3.5286398536920216, -4.211444350342924, -0.19056297743563205, 1.339040985230246, 1.409659864426489, -4.43304525352988, 3.063215910807693, 4.389127597380571, -2.692513300992323, 3.047712090876163, 0.14562866120830134, -1.2181071796960103, 2.450909861473085, 5.745163145821115, -4.106474376746118, 5.277182400015177, -3.5998117367401776, 1.5394169836876765, 6.2899831826988315, -5.053806464486955, 2.5849667826979372, 5.804742221730068, -1.0669992810507376, 2.2528350241352033, 4.793641984073739, 0.7485984029365421, 0.5359348802794345, 7.6842741561345065, -0.7846633992089321, 2.5606694456768606, 1.7486037823530256, 2.038716038553412, -2.6392193358747824, 5.511802601489727, 3.3029586605442236, 1.0256917615652992, 1.813322450273343, -2.8122247710736947, -3.32715182516457, 5.705367083567352, 6.8337163546221005, -0.9201592639960843, 4.81646076482017, 4.9727179141149405, -0.9551603067075045, 7.382432205056089, 3.435586402027787, 1.4545993877848058, 3.054025107006769, -6.164789355923382, -0.5954637705469701], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:58:57 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.529949794470 0.816487661762 0.767060259392 12.000000000000 Gh(C) -6.931944573902 0.942116160546 1.640477931333 12.000000000000 Gh(C) -7.664810957929 -3.283069397003 0.225854890486 12.000000000000 Gh(N) -8.721274363676 -1.092651721945 1.349981709525 14.003074004430 Gh(C) -5.277116820206 -3.383730720261 -0.643892287581 12.000000000000 Gh(H) -7.542802913930 2.544341756113 2.778846031540 1.007825032230 Gh(H) -1.372344411359 2.722721473508 -0.151039636327 1.007825032230 Gh(N) -2.584999046017 2.539037809913 1.330055146384 14.003074004430 Gh(N) -3.664382084081 -1.258054924198 -0.696793817314 14.003074004430 Gh(H) -3.269785069772 4.258387561734 1.867533031419 1.007825032230 Gh(H) -1.820712673674 -1.698378620524 -0.330177644165 1.007825032230 Gh(H) -4.469061389014 -5.145724077320 -1.349322831767 1.007825032230 Gh(H) -10.285099715856 -0.505859458568 0.366960062550 1.007825032230 Gh(H) -8.884164446664 -4.951508859799 0.158528011154 1.007825032230 N 2.038444234966 -2.352055554251 -1.466536528273 14.003074004430 C 3.528639853692 -4.211444350343 -0.190562977436 12.000000000000 H 1.339040985230 1.409659864426 -4.433045253530 1.007825032230 C 3.063215910808 4.389127597381 -2.692513300992 12.000000000000 C 3.047712090876 0.145628661208 -1.218107179696 12.000000000000 H 2.450909861473 5.745163145821 -4.106474376746 1.007825032230 C 5.277182400015 -3.599811736740 1.539416983688 12.000000000000 H 6.289983182699 -5.053806464487 2.584966782698 1.007825032230 N 5.804742221730 -1.066999281051 2.252835024135 14.003074004430 C 4.793641984074 0.748598402937 0.535934880279 12.000000000000 H 7.684274156135 -0.784663399209 2.560669445677 1.007825032230 N 1.748603782353 2.038716038553 -2.639219335875 14.003074004430 N 5.511802601490 3.302958660544 1.025691761565 14.003074004430 H 1.813322450273 -2.812224771074 -3.327151825165 1.007825032230 H 5.705367083567 6.833716354622 -0.920159263996 1.007825032230 C 4.816460764820 4.972717914115 -0.955160306708 12.000000000000 H 7.382432205056 3.435586402028 1.454599387785 1.007825032230 H 3.054025107007 -6.164789355923 -0.595463770547 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02675 B = 0.00908 C = 0.00765 [cm^-1] Rotational constants: A = 801.84385 B = 272.13879 C = 229.47421 [MHz] Nuclear repulsion = 519.610023899460316 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661851 Total Blocks = 4775 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.940 GiB; user supplied 2.477 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2536 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8165 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.111 [GiB]. Minimum eigenvalue in the overlap matrix is 9.5302496418E-04. Reciprocal condition number of the overlap matrix is 1.6724511773E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.22510998355943 -4.52225e+02 0.00000e+00 @DF-RKS iter 1: -451.88450612947224 3.40604e-01 3.17282e-03 DIIS/ADIIS @DF-RKS iter 2: -451.67737992206963 2.07126e-01 3.87158e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40509047884694 -7.27711e-01 3.75685e-04 DIIS/ADIIS @DF-RKS iter 4: -452.41014157335673 -5.05109e-03 1.80044e-04 DIIS/ADIIS @DF-RKS iter 5: -452.41156019895323 -1.41863e-03 5.27655e-05 DIIS @DF-RKS iter 6: -452.41161965121967 -5.94523e-05 3.81498e-05 DIIS @DF-RKS iter 7: -452.41169715207479 -7.75009e-05 3.69041e-06 DIIS @DF-RKS iter 8: -452.41169768081198 -5.28737e-07 1.84298e-06 DIIS @DF-RKS iter 9: -452.41169783744044 -1.56628e-07 3.86510e-07 DIIS @DF-RKS iter 10: -452.41169784304009 -5.59965e-09 2.04958e-07 DIIS @DF-RKS iter 11: -452.41169784509009 -2.05000e-09 5.56080e-08 DIIS @DF-RKS iter 12: -452.41169784525937 -1.69280e-10 1.34488e-08 DIIS @DF-RKS iter 13: -452.41169784526653 -7.16227e-12 7.68229e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000126770 ; deviation = 1.268e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.342415 2A -14.342145 3A -14.341811 4A -14.341240 5A -10.229113 6A -10.226899 7A -10.207900 8A -10.206325 9A -10.206028 10A -10.205153 11A -0.979741 12A -0.927122 13A -0.922901 14A -0.874204 15A -0.760040 16A -0.706864 17A -0.691699 18A -0.636597 19A -0.559668 20A -0.552025 21A -0.525995 22A -0.513308 23A -0.479964 24A -0.478159 25A -0.451233 26A -0.440611 27A -0.423147 28A -0.409831 29A -0.364040 30A -0.363229 31A -0.353058 32A -0.342613 33A -0.291557 34A -0.262045 35A -0.180751 36A -0.132620 Virtual: 37A 0.006562 38A 0.036902 39A 0.047413 40A 0.055457 41A 0.061300 42A 0.081017 43A 0.094350 44A 0.102227 45A 0.116068 46A 0.120034 47A 0.123434 48A 0.128544 49A 0.141253 50A 0.159807 51A 0.178545 52A 0.186692 53A 0.202403 54A 0.220744 55A 0.226445 56A 0.232988 57A 0.240601 58A 0.267495 59A 0.286134 60A 0.293636 61A 0.301660 62A 0.306050 63A 0.331717 64A 0.340920 65A 0.375104 66A 0.384062 67A 0.397235 68A 0.403225 69A 0.409463 70A 0.420357 71A 0.434742 72A 0.439069 73A 0.457792 74A 0.461706 75A 0.473831 76A 0.477038 77A 0.491477 78A 0.495463 79A 0.507716 80A 0.511168 81A 0.521575 82A 0.533874 83A 0.541739 84A 0.553416 85A 0.555742 86A 0.558293 87A 0.575457 88A 0.579308 89A 0.587601 90A 0.590049 91A 0.616435 92A 0.623321 93A 0.628877 94A 0.638286 95A 0.649992 96A 0.653550 97A 0.665932 98A 0.671519 99A 0.679397 100A 0.686418 101A 0.697469 102A 0.714739 103A 0.722896 104A 0.729013 105A 0.751122 106A 0.756444 107A 0.760754 108A 0.765978 109A 0.772156 110A 0.797470 111A 0.803709 112A 0.812233 113A 0.837552 114A 0.848363 115A 0.860806 116A 0.866089 117A 0.891385 118A 0.899251 119A 0.918475 120A 0.931765 121A 0.943394 122A 0.963706 123A 0.969676 124A 0.987442 125A 0.995129 126A 1.003770 127A 1.012021 128A 1.016140 129A 1.030615 130A 1.037533 131A 1.046631 132A 1.052090 133A 1.061136 134A 1.070824 135A 1.083618 136A 1.088690 137A 1.132931 138A 1.144218 139A 1.145484 140A 1.172230 141A 1.268790 142A 1.274628 143A 1.317535 144A 1.329288 145A 1.331853 146A 1.393082 147A 1.410930 148A 1.413266 149A 1.422284 150A 1.425901 151A 1.435137 152A 1.449492 153A 1.494084 154A 1.498024 155A 1.540869 156A 1.562377 157A 1.568909 158A 1.570077 159A 1.584066 160A 1.599977 161A 1.615662 162A 1.618336 163A 1.626933 164A 1.628067 165A 1.634068 166A 1.651227 167A 1.662381 168A 1.674946 169A 1.681365 170A 1.697024 171A 1.707694 172A 1.711361 173A 1.728472 174A 1.735756 175A 1.743022 176A 1.755525 177A 1.766993 178A 1.772865 179A 1.777331 180A 1.792589 181A 1.806844 182A 1.825415 183A 1.834500 184A 1.840995 185A 1.853643 186A 1.863830 187A 1.892333 188A 1.915884 189A 1.933830 190A 1.943063 191A 1.946311 192A 1.952334 193A 1.958884 194A 1.965672 195A 1.970102 196A 1.979182 197A 1.994363 198A 2.000249 199A 2.011465 200A 2.039202 201A 2.042965 202A 2.054455 203A 2.068234 204A 2.081738 205A 2.093812 206A 2.098998 207A 2.110655 208A 2.114633 209A 2.131407 210A 2.139794 211A 2.148355 212A 2.167409 213A 2.177269 214A 2.191810 215A 2.208364 216A 2.227066 217A 2.233751 218A 2.246873 219A 2.258378 220A 2.271516 221A 2.292385 222A 2.306141 223A 2.321678 224A 2.348680 225A 2.358607 226A 2.362144 227A 2.374385 228A 2.387699 229A 2.396023 230A 2.400861 231A 2.408534 232A 2.422779 233A 2.436697 234A 2.446280 235A 2.455903 236A 2.466970 237A 2.507072 238A 2.515253 239A 2.532267 240A 2.543163 241A 2.546489 242A 2.571394 243A 2.581503 244A 2.602092 245A 2.608356 246A 2.623307 247A 2.631644 248A 2.639999 249A 2.671726 250A 2.675423 251A 2.697771 252A 2.721017 253A 2.726937 254A 2.752539 255A 2.761456 256A 2.786816 257A 2.790957 258A 2.848034 259A 2.871471 260A 2.884860 261A 2.898669 262A 2.908837 263A 2.927204 264A 2.942983 265A 2.955085 266A 2.966228 267A 3.000469 268A 3.015200 269A 3.076327 270A 3.093647 271A 3.186560 272A 3.223186 273A 3.234050 274A 3.308769 275A 3.363703 276A 3.382356 277A 3.385014 278A 3.606551 279A 3.622121 280A 3.639044 281A 3.669190 282A 3.700074 283A 3.725945 284A 3.738436 285A 3.807799 286A 3.879723 287A 3.897131 288A 4.045449 289A 4.094788 290A 4.168825 291A 4.306147 292A 4.339217 293A 4.427148 294A 4.472415 295A 4.635520 296A 4.759963 297A 4.793943 298A 4.833398 299A 5.164592 300A 5.456390 301A 5.514495 302A 5.705907 303A 5.771170 304A 5.870109 305A 5.960902 306A 6.017720 307A 18.105834 308A 18.147375 309A 18.601553 310A 18.705628 311A 25.241252 312A 25.314537 313A 25.356014 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41169784526653 => Energetics <= Nuclear Repulsion Energy = 519.6100238994603160 One-Electron Energy = -1642.6859530755527885 Two-Electron Energy = 721.8691549553174127 DFT Exchange-Correlation Energy = -51.1930271344915298 Empirical Dispersion Energy = -0.0118964900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4116978452665307 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.4679229 288.6056229 1.1377001 Dipole Y : -30.9280140 30.7358798 -0.1921343 Dipole Z : 29.5993012 -30.4586138 -0.8593126 Magnitude : 1.4386435 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:59:12 2023 Module time: user time = 159.63 seconds = 2.66 minutes system time = 3.34 seconds = 0.06 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 16642.22 seconds = 277.37 minutes system time = 353.49 seconds = 5.89 minutes total time = 1658 seconds = 27.63 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:59:12 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.529949794470 0.816487661762 0.767060259392 12.000000000000 Gh(C) -6.931944573902 0.942116160546 1.640477931333 12.000000000000 Gh(C) -7.664810957929 -3.283069397003 0.225854890486 12.000000000000 Gh(N) -8.721274363676 -1.092651721945 1.349981709525 14.003074004430 Gh(C) -5.277116820206 -3.383730720261 -0.643892287581 12.000000000000 Gh(H) -7.542802913930 2.544341756113 2.778846031540 1.007825032230 Gh(H) -1.372344411359 2.722721473508 -0.151039636327 1.007825032230 Gh(N) -2.584999046017 2.539037809913 1.330055146384 14.003074004430 Gh(N) -3.664382084081 -1.258054924198 -0.696793817314 14.003074004430 Gh(H) -3.269785069772 4.258387561734 1.867533031419 1.007825032230 Gh(H) -1.820712673674 -1.698378620524 -0.330177644165 1.007825032230 Gh(H) -4.469061389014 -5.145724077320 -1.349322831767 1.007825032230 Gh(H) -10.285099715856 -0.505859458568 0.366960062550 1.007825032230 Gh(H) -8.884164446664 -4.951508859799 0.158528011154 1.007825032230 N 2.038444234966 -2.352055554251 -1.466536528273 14.003074004430 C 3.528639853692 -4.211444350343 -0.190562977436 12.000000000000 H 1.339040985230 1.409659864426 -4.433045253530 1.007825032230 C 3.063215910808 4.389127597381 -2.692513300992 12.000000000000 C 3.047712090876 0.145628661208 -1.218107179696 12.000000000000 H 2.450909861473 5.745163145821 -4.106474376746 1.007825032230 C 5.277182400015 -3.599811736740 1.539416983688 12.000000000000 H 6.289983182699 -5.053806464487 2.584966782698 1.007825032230 N 5.804742221730 -1.066999281051 2.252835024135 14.003074004430 C 4.793641984074 0.748598402937 0.535934880279 12.000000000000 H 7.684274156135 -0.784663399209 2.560669445677 1.007825032230 N 1.748603782353 2.038716038553 -2.639219335875 14.003074004430 N 5.511802601490 3.302958660544 1.025691761565 14.003074004430 H 1.813322450273 -2.812224771074 -3.327151825165 1.007825032230 H 5.705367083567 6.833716354622 -0.920159263996 1.007825032230 C 4.816460764820 4.972717914115 -0.955160306708 12.000000000000 H 7.382432205056 3.435586402028 1.454599387785 1.007825032230 H 3.054025107007 -6.164789355923 -0.595463770547 1.007825032230 Nuclear repulsion = 519.610023899460316 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661851 Total Blocks = 4775 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000090174770 0.000036368823 -0.000078138441 2 -0.000020710863 -0.000000122654 0.000026715949 3 -0.000018540447 -0.000004140029 0.000008917451 4 0.000004551590 -0.000000791319 -0.000001586432 5 -0.000043143950 0.000010736384 -0.000008283017 6 0.000001749697 0.000001377038 -0.000000604005 7 -0.000208064556 0.000294719976 0.000504294257 8 -0.000103641787 -0.000101020965 0.000171903476 9 -0.000195927530 0.000021200539 -0.000094297397 10 -0.000046282066 0.000003893597 0.000027137645 11 -0.000350752194 0.000047501723 0.000927189855 12 -0.000072974654 -0.000032873297 0.000014003402 13 -0.000000333421 -0.000000232661 0.000000073553 14 -0.000000132896 0.000000117637 0.000000001085 15 -0.001223033179 -0.000736744781 -0.002671724341 16 -0.001023844101 -0.006759224078 -0.001218249369 17 -0.001465298237 -0.001842000351 -0.004691126976 18 -0.003137554061 0.002251225485 -0.005865193984 19 -0.003985545108 -0.000904353394 -0.006029851977 20 0.000958971388 -0.001483041427 0.001182159176 21 0.001368668628 0.001649567936 0.001957937605 22 -0.000144515821 0.000637656827 -0.000945836868 23 0.003594349359 -0.001250474546 0.000266683532 24 0.003550950100 0.002523182203 0.004805987551 25 -0.003735303297 0.000136825964 0.000221888732 26 0.003454510431 0.002652867519 0.006318487898 27 0.004039931672 0.002403478719 -0.001542983727 28 0.000472706821 0.000926340002 0.002276980381 29 0.000760027326 0.000874088949 -0.000248618413 30 0.000497322652 -0.003878039040 0.004489854380 31 -0.003769953424 -0.000560186251 0.000042292980 32 0.000933822843 0.003028656886 0.000178988900 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:59:21 2023 Module time: user time = 78.98 seconds = 1.32 minutes system time = 1.61 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 16721.47 seconds = 278.69 minutes system time = 355.11 seconds = 5.92 minutes total time = 1667 seconds = 27.78 minutes Psi4 stopped on: Monday, 04 September 2023 02:59PM Psi4 wall time for execution: 0:00:24.16 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.269364501688 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.283235532105 -0.013871030416 -8.704202997381 -0.013871030416 -8.704202997381 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.52994979 0.81648766 0.76706026 6.000000 12.000000 -6.93194457 0.94211616 1.64047793 6.000000 12.000000 -7.66481096 -3.28306940 0.22585489 7.000000 14.003074 -8.72127436 -1.09265172 1.34998171 6.000000 12.000000 -5.27711682 -3.38373072 -0.64389229 1.000000 1.007825 -7.54280291 2.54434176 2.77884603 1.000000 1.007825 -1.37234441 2.72272147 -0.15103964 7.000000 14.003074 -2.58499905 2.53903781 1.33005515 7.000000 14.003074 -3.66438208 -1.25805492 -0.69679382 1.000000 1.007825 -3.26978507 4.25838756 1.86753303 1.000000 1.007825 -1.82071267 -1.69837862 -0.33017764 1.000000 1.007825 -4.46906139 -5.14572408 -1.34932283 1.000000 1.007825 -10.28509972 -0.50585946 0.36696006 1.000000 1.007825 -8.88416445 -4.95150886 0.15852801 7.000000 14.003074 2.03844423 -2.35205555 -1.46653653 6.000000 12.000000 3.52863985 -4.21144435 -0.19056298 1.000000 1.007825 1.33904099 1.40965986 -4.43304525 6.000000 12.000000 3.06321591 4.38912760 -2.69251330 6.000000 12.000000 3.04771209 0.14562866 -1.21810718 1.000000 1.007825 2.45090986 5.74516315 -4.10647438 6.000000 12.000000 5.27718240 -3.59981174 1.53941698 1.000000 1.007825 6.28998318 -5.05380646 2.58496678 7.000000 14.003074 5.80474222 -1.06699928 2.25283502 6.000000 12.000000 4.79364198 0.74859840 0.53593488 1.000000 1.007825 7.68427416 -0.78466340 2.56066945 7.000000 14.003074 1.74860378 2.03871604 -2.63921934 7.000000 14.003074 5.51180260 3.30295866 1.02569176 1.000000 1.007825 1.81332245 -2.81222477 -3.32715183 1.000000 1.007825 5.70536708 6.83371635 -0.92015926 6.000000 12.000000 4.81646076 4.97271791 -0.95516031 1.000000 1.007825 7.38243221 3.43558640 1.45459939 1.000000 1.007825 3.05402511 -6.16478936 -0.59546377 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.529950 -2.397146 Y(1) = 0.816488 0.432067 Z(1) = 0.767060 0.405911 X(2) = -6.931945 -3.668227 Y(2) = 0.942116 0.498546 Z(2) = 1.640478 0.868104 X(3) = -7.664811 -4.056043 Y(3) = -3.283069 -1.737326 Z(3) = 0.225855 0.119517 X(4) = -8.721274 -4.615100 Y(4) = -1.092652 -0.578206 Z(4) = 1.349982 0.714380 X(5) = -5.277117 -2.792530 Y(5) = -3.383731 -1.790593 Z(5) = -0.643892 -0.340733 X(6) = -7.542803 -3.991479 Y(6) = 2.544342 1.346408 Z(6) = 2.778846 1.470502 X(7) = -1.372344 -0.726213 Y(7) = 2.722721 1.440802 Z(7) = -0.151040 -0.079927 X(8) = -2.584999 -1.367923 Y(8) = 2.539038 1.343601 Z(8) = 1.330055 0.703835 X(9) = -3.664382 -1.939107 Y(9) = -1.258055 -0.665734 Z(9) = -0.696794 -0.368727 X(10) = -3.269785 -1.730296 Y(10) = 4.258388 2.253442 Z(10) = 1.867533 0.988256 X(11) = -1.820713 -0.963480 Y(11) = -1.698379 -0.898743 Z(11) = -0.330178 -0.174722 X(12) = -4.469061 -2.364925 Y(12) = -5.145724 -2.723000 Z(12) = -1.349323 -0.714031 X(13) = -10.285100 -5.442640 Y(13) = -0.505859 -0.267689 Z(13) = 0.366960 0.194187 X(14) = -8.884164 -4.701297 Y(14) = -4.951509 -2.620226 Z(14) = 0.158528 0.083889 X(15) = 2.038444 1.078698 Y(15) = -2.352056 -1.244654 Z(15) = -1.466537 -0.776058 X(16) = 3.528640 1.867276 Y(16) = -4.211444 -2.228600 Z(16) = -0.190563 -0.100842 X(17) = 1.339041 0.708590 Y(17) = 1.409660 0.745960 Z(17) = -4.433045 -2.345867 X(18) = 3.063216 1.620984 Y(18) = 4.389128 2.322626 Z(18) = -2.692513 -1.424817 X(19) = 3.047712 1.612780 Y(19) = 0.145629 0.077063 Z(19) = -1.218107 -0.644595 X(20) = 2.450910 1.296966 Y(20) = 5.745163 3.040209 Z(20) = -4.106474 -2.173053 X(21) = 5.277182 2.792565 Y(21) = -3.599812 -1.904938 Z(21) = 1.539417 0.814624 X(22) = 6.289983 3.328516 Y(22) = -5.053806 -2.674359 Z(22) = 2.584967 1.367906 X(23) = 5.804742 3.071737 Y(23) = -1.066999 -0.564632 Z(23) = 2.252835 1.192149 X(24) = 4.793642 2.536686 Y(24) = 0.748598 0.396141 Z(24) = 0.535935 0.283605 X(25) = 7.684274 4.066343 Y(25) = -0.784663 -0.415226 Z(25) = 2.560669 1.355048 X(26) = 1.748604 0.925321 Y(26) = 2.038716 1.078842 Z(26) = -2.639219 -1.396615 X(27) = 5.511803 2.916720 Y(27) = 3.302959 1.747850 Z(27) = 1.025692 0.542773 X(28) = 1.813322 0.959569 Y(28) = -2.812225 -1.488165 Z(28) = -3.327152 -1.760653 X(29) = 5.705367 3.019150 Y(29) = 6.833716 3.616247 Z(29) = -0.920159 -0.486927 X(30) = 4.816461 2.548761 Y(30) = 4.972718 2.631449 Z(30) = -0.955160 -0.505449 X(31) = 7.382432 3.906615 Y(31) = 3.435586 1.818034 Z(31) = 1.454599 0.769741 X(32) = 3.054025 1.616120 Y(32) = -6.164789 -3.262266 Z(32) = -0.595464 -0.315106 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.39715 -0.00631 0.00151 -2.39563 Y(1) 0.43207 0.01739 -0.00203 0.43004 Z(1) 0.40591 0.02975 0.00203 0.40794 X(2) -3.66823 0.06281 0.00316 -3.66507 Y(2) 0.49855 -0.00159 0.00024 0.49879 Z(2) 0.86810 -0.02369 -0.00091 0.86719 X(3) -4.05604 0.03285 -0.00460 -4.06065 Y(3) -1.73733 -0.02909 -0.00519 -1.74252 Z(3) 0.11952 -0.01923 0.00047 0.11999 X(4) -4.61510 -0.03116 -0.00413 -4.61923 Y(4) -0.57821 0.02417 0.00125 -0.57696 Z(4) 0.71438 0.00438 0.00005 0.71443 X(5) -2.79253 -0.05783 -0.00701 -2.79954 Y(5) -1.79059 -0.02567 -0.00414 -1.79474 Z(5) -0.34073 0.01278 0.00132 -0.33941 X(6) -3.99148 -0.00969 -0.00309 -3.99457 Y(6) 1.34641 0.00622 0.00196 1.34837 Z(6) 1.47050 0.00733 0.00103 1.47153 X(7) -0.72621 0.02571 -0.00700 -0.73321 Y(7) 1.44080 0.01548 0.00666 1.44746 Z(7) -0.07993 -0.03681 -0.00418 -0.08410 X(8) -1.36792 -0.07871 -0.00541 -1.37334 Y(8) 1.34360 -0.01862 -0.00482 1.33878 Z(8) 0.70383 0.03230 -0.00307 0.70076 X(9) -1.93911 0.00141 -0.00024 -1.93935 Y(9) -0.66573 0.02198 0.00344 -0.66230 Z(9) -0.36873 -0.00822 -0.00103 -0.36976 X(10) -1.73030 0.01354 0.00069 -1.72960 Y(10) 2.25344 -0.01519 -0.00317 2.25027 Z(10) 0.98826 -0.00057 0.00896 0.99721 X(11) -0.96348 0.01580 0.00002 -0.96346 Y(11) -0.89874 -0.00124 -0.00042 -0.89916 Z(11) -0.17472 0.00214 0.00025 -0.17447 X(12) -2.36493 0.00026 -0.00211 -2.36703 Y(12) -2.72300 0.00151 0.00016 -2.72284 Z(12) -0.71403 -0.00015 -0.00061 -0.71464 X(13) -5.44264 0.00339 0.00072 -5.44192 Y(13) -0.26769 -0.00660 0.00057 -0.26712 Z(13) 0.19419 0.00306 -0.00261 0.19158 X(14) -4.70130 0.00630 0.00146 -4.69984 Y(14) -2.62023 0.00850 0.00273 -2.61750 Z(14) 0.08389 0.00118 0.00246 0.08635 X(15) 1.07870 0.00189 0.00358 1.08228 Y(15) -1.24465 0.00172 0.00026 -1.24439 Z(15) -0.77606 0.01908 0.00318 -0.77288 X(16) 1.86728 0.02129 0.00213 1.86941 Y(16) -2.22860 0.04124 0.00613 -2.22247 Z(16) -0.10084 0.02133 0.00262 -0.09823 X(17) 0.70859 0.00978 0.00548 0.71407 Y(17) 0.74596 0.01343 0.00083 0.74679 Z(17) -2.34587 0.03333 -0.00021 -2.34608 X(18) 1.62098 0.03794 -0.00024 1.62075 Y(18) 2.32263 0.00148 -0.00089 2.32174 Z(18) -1.42482 0.04499 0.00011 -1.42470 X(19) 1.61278 0.06025 0.00525 1.61803 Y(19) 0.07706 0.00891 -0.00014 0.07692 Z(19) -0.64459 0.06114 0.00284 -0.64175 X(20) 1.29697 -0.00718 -0.00035 1.29662 Y(20) 3.04021 0.01077 0.00196 3.04217 Z(20) -2.17305 -0.01062 0.00063 -2.17243 X(21) 2.79256 -0.01579 -0.00204 2.79053 Y(21) -1.90494 -0.00912 -0.00070 -1.90564 Z(21) 0.81462 -0.01684 -0.00086 0.81377 X(22) 3.32852 0.00055 -0.00216 3.32635 Y(22) -2.67436 -0.00468 -0.00103 -2.67539 Z(22) 1.36791 0.00700 0.00532 1.37322 X(23) 3.07174 -0.02895 0.00187 3.07360 Y(23) -0.56463 0.01195 0.00417 -0.56047 Z(23) 1.19215 -0.01599 -0.00293 1.18921 X(24) 2.53669 -0.02872 0.00187 2.53856 Y(24) 0.39614 -0.02055 -0.00061 0.39553 Z(24) 0.28360 -0.02742 -0.00016 0.28344 X(25) 4.06634 0.02815 0.00323 4.06957 Y(25) -0.41523 -0.00064 -0.00163 -0.41686 Z(25) 1.35505 0.00156 -0.00511 1.34993 X(26) 0.92532 -0.03737 -0.00048 0.92484 Y(26) 1.07884 -0.02087 -0.00085 1.07799 Z(26) -1.39661 -0.06870 -0.00601 -1.40263 X(27) 2.91672 -0.02841 -0.00026 2.91646 Y(27) 1.74785 -0.02239 -0.00486 1.74299 Z(27) 0.54277 -0.00089 -0.00020 0.54257 X(28) 0.95957 0.00082 0.00587 0.96544 Y(28) -1.48817 -0.00838 -0.00181 -1.48997 Z(28) -1.76065 -0.02731 -0.00682 -1.76747 X(29) 3.01915 -0.00622 -0.00276 3.01639 Y(29) 3.61625 -0.00770 0.00084 3.61709 Z(29) -0.48693 0.00134 0.00239 -0.48454 X(30) 2.54876 -0.00740 0.00374 2.55250 Y(30) 2.63145 0.02590 0.00501 2.63646 Z(30) -0.50545 -0.02689 0.00201 -0.50344 X(31) 3.90661 0.02867 0.00347 3.91009 Y(31) 1.81803 0.00588 0.00008 1.81812 Z(31) 0.76974 0.00235 -0.00357 0.76617 X(32) 1.61612 -0.00778 -0.00230 1.61382 Y(32) -3.26227 -0.02404 -0.00389 -3.26615 Z(32) -0.31511 -0.00173 0.00260 -0.31250 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 19 -773.28323553 -5.28e-04 9.55e-03 2.96e-03 o 1.69e-02 6.05e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3956334963 0.4300385936 0.4079366091 C -3.6650654413 0.4987857119 0.8671886989 C -4.0606464127 -1.7425189550 0.1199857188 N -4.6192277415 -0.5769592459 0.7144284905 C -2.7995439280 -1.7947379640 -0.3394103892 H -3.9945715833 1.3483672006 1.4715324923 H -0.7332124969 1.4474613618 -0.0841040249 N -1.3733367146 1.3387768484 0.7007649379 N -1.9393482703 -0.6622979615 -0.3697621990 H -1.7296016011 2.2502717028 0.9972149141 H -0.9634632420 -0.8991607329 -0.1744715915 H -2.3670311240 -2.7228446097 -0.7146440088 H -5.4419190322 -0.2671236499 0.1915799057 H -4.6998369803 -2.6174955264 0.0863464073 N 1.0822793876 -1.2443921139 -0.7728761404 C 1.8694075964 -2.2224729945 -0.0982257542 H 0.7140749199 0.7467885890 -2.3460793973 C 1.6207468727 2.3217402681 -1.4247024782 C 1.6180278172 0.0769249415 -0.6417499279 H 1.2966178039 3.0421726867 -2.1724267157 C 2.7905289533 -1.9056382356 0.8137692198 H 3.3263542568 -2.6753853341 1.3732225716 N 3.0736028196 -0.5604658413 1.1892146621 C 2.5385576114 0.3955347128 0.2834429838 H 4.0695700644 -0.4168550299 1.3499347077 N 0.9248403877 1.0779914936 -1.4026255250 N 2.9164600672 1.7429948094 0.5425702097 H 0.9654421039 -1.4899711847 -1.7674734850 H 3.0163913898 3.6170852279 -0.4845354917 C 2.5525009367 2.6364578722 -0.5034354874 H 3.9100892982 1.8181182451 0.7661706057 H 1.6138157113 -3.2661511890 -0.3125028060 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.395633496262 0.430038593620 0.407936609084 C -3.665065441339 0.498785711883 0.867188698876 C -4.060646412680 -1.742518955032 0.119985718817 N -4.619227741498 -0.576959245853 0.714428490516 C -2.799543928048 -1.794737964007 -0.339410389245 H -3.994571583257 1.348367200636 1.471532492298 H -0.733212496877 1.447461361810 -0.084104024911 N -1.373336714583 1.338776848438 0.700764937941 N -1.939348270289 -0.662297961466 -0.369762198985 H -1.729601601083 2.250271702786 0.997214914118 H -0.963463242040 -0.899160732865 -0.174471591541 H -2.367031124027 -2.722844609743 -0.714644008799 H -5.441919032155 -0.267123649949 0.191579905659 H -4.699836980297 -2.617495526389 0.086346407289 N 1.082279387614 -1.244392113875 -0.772876140366 C 1.869407596420 -2.222472994550 -0.098225754205 H 0.714074919890 0.746788589035 -2.346079397318 C 1.620746872732 2.321740268098 -1.424702478242 C 1.618027817224 0.076924941504 -0.641749927896 H 1.296617803937 3.042172686707 -2.172426715685 C 2.790528953256 -1.905638235553 0.813769219816 H 3.326354256761 -2.675385334071 1.373222571611 N 3.073602819589 -0.560465841294 1.189214662089 C 2.538557611449 0.395534712783 0.283442983850 H 4.069570064420 -0.416855029945 1.349934707748 N 0.924840387744 1.077991493640 -1.402625525041 N 2.916460067198 1.742994809380 0.542570209653 H 0.965442103914 -1.489971184748 -1.767473484961 H 3.016391389773 3.617085227941 -0.484535491685 C 2.552500936734 2.636457872154 -0.503435487399 H 3.910089298156 1.818118245134 0.766170605693 H 1.613815711289 -3.266151189006 -0.312502806030 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.527091204907425, 0.8126551653195239, 0.7708884677159865, -6.9259699160107315, 0.9425683907496863, 1.6387491399680718, -7.673509612288371, -3.292883593429824, 0.22674014753049168, -8.729075342547807, -1.090294960213753, 1.350074183299037, -5.290371300199264, -3.391563218935694, -0.6413926798080413, -7.548646280891285, 2.5480447257521948, 2.7807933951549457, -1.3855708108600109, 2.735305551002783, -0.1589335731303257, -2.595230268598073, 2.5299215866517852, 1.324253811031012, -3.6648370927267986, -1.2515617606193246, -0.6987492876277712, -3.26847333220034, 4.252397226133718, 1.8844630759043863, -1.8206816594004527, -1.699167527881022, -0.32970352468597525, -4.473040554845035, -5.145430594593192, -1.3504814538296772, -10.283736567689811, -0.5047905400356496, 0.3620335528370125, -8.881404727060884, -4.946349679486295, 0.16317106169272802], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:59:21 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.527091204907 0.812655165320 0.770888467716 12.000000000000 C -6.925969916011 0.942568390750 1.638749139968 12.000000000000 C -7.673509612288 -3.292883593430 0.226740147530 12.000000000000 N -8.729075342548 -1.090294960214 1.350074183299 14.003074004430 C -5.290371300199 -3.391563218936 -0.641392679808 12.000000000000 H -7.548646280891 2.548044725752 2.780793395155 1.007825032230 H -1.385570810860 2.735305551003 -0.158933573130 1.007825032230 N -2.595230268598 2.529921586652 1.324253811031 14.003074004430 N -3.664837092727 -1.251561760619 -0.698749287628 14.003074004430 H -3.268473332200 4.252397226134 1.884463075904 1.007825032230 H -1.820681659400 -1.699167527881 -0.329703524686 1.007825032230 H -4.473040554845 -5.145430594593 -1.350481453830 1.007825032230 H -10.283736567690 -0.504790540036 0.362033552837 1.007825032230 H -8.881404727061 -4.946349679486 0.163171061693 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12289 B = 0.01656 C = 0.01470 [cm^-1] Rotational constants: A = 3684.27039 B = 496.45260 C = 440.68963 [MHz] Nuclear repulsion = 295.361078558813233 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295563 Total Blocks = 2210 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4787 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0289 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.913 [GiB]. Minimum eigenvalue in the overlap matrix is 1.3933557689E-03. Reciprocal condition number of the overlap matrix is 2.4915790848E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.50811782588113 -3.20508e+02 0.00000e+00 @DF-RKS iter 1: -320.41014364434818 9.79742e-02 7.03033e-03 DIIS/ADIIS @DF-RKS iter 2: -320.23993129189290 1.70212e-01 8.43160e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85741668026503 -6.17485e-01 8.14773e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85989544869915 -2.47877e-03 5.96955e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86282274938509 -2.92730e-03 1.70141e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86305724759433 -2.34498e-04 6.79503e-05 DIIS @DF-RKS iter 7: -320.86309549459867 -3.82470e-05 4.65665e-06 DIIS @DF-RKS iter 8: -320.86309562632562 -1.31727e-07 2.74687e-06 DIIS @DF-RKS iter 9: -320.86309568739182 -6.10662e-08 6.13541e-07 DIIS @DF-RKS iter 10: -320.86309569024735 -2.85553e-09 1.23174e-07 DIIS @DF-RKS iter 11: -320.86309569035495 -1.07605e-10 6.22414e-08 DIIS @DF-RKS iter 12: -320.86309569038690 -3.19460e-11 1.66552e-08 DIIS @DF-RKS iter 13: -320.86309569038872 -1.81899e-12 7.50127e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000009657 ; deviation = 9.657e-07 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338040 2A -14.335968 3A -14.320541 4A -10.237743 5A -10.200699 6A -10.194573 7A -10.179477 8A -0.960063 9A -0.900018 10A -0.871559 11A -0.734319 12A -0.681351 13A -0.611889 14A -0.535910 15A -0.515636 16A -0.508914 17A -0.468463 18A -0.450071 19A -0.425487 20A -0.404004 21A -0.382657 22A -0.361740 23A -0.313671 24A -0.281606 25A -0.221368 26A -0.144576 Virtual: 27A 0.026192 28A 0.049431 29A 0.062912 30A 0.086655 31A 0.101287 32A 0.110031 33A 0.114691 34A 0.142987 35A 0.146129 36A 0.208341 37A 0.240432 38A 0.265953 39A 0.323702 40A 0.341698 41A 0.406212 42A 0.423957 43A 0.441962 44A 0.472943 45A 0.484277 46A 0.491196 47A 0.523326 48A 0.531374 49A 0.541310 50A 0.567867 51A 0.586314 52A 0.598295 53A 0.604265 54A 0.617016 55A 0.628463 56A 0.654116 57A 0.668835 58A 0.691835 59A 0.704517 60A 0.761721 61A 0.773582 62A 0.796552 63A 0.826101 64A 0.828838 65A 0.848163 66A 0.879332 67A 0.899305 68A 0.908241 69A 0.953804 70A 0.975236 71A 1.015335 72A 1.026806 73A 1.034717 74A 1.056710 75A 1.072812 76A 1.133332 77A 1.158359 78A 1.235178 79A 1.291113 80A 1.320644 81A 1.355016 82A 1.394298 83A 1.432811 84A 1.452985 85A 1.458826 86A 1.496022 87A 1.531421 88A 1.550240 89A 1.569647 90A 1.583025 91A 1.605305 92A 1.629678 93A 1.657295 94A 1.660671 95A 1.703203 96A 1.729581 97A 1.744734 98A 1.752664 99A 1.798617 100A 1.811710 101A 1.835235 102A 1.870536 103A 1.933751 104A 1.941499 105A 1.973937 106A 1.998674 107A 2.014271 108A 2.033612 109A 2.051455 110A 2.081143 111A 2.088483 112A 2.135731 113A 2.167294 114A 2.230477 115A 2.308855 116A 2.367582 117A 2.399418 118A 2.435356 119A 2.503736 120A 2.526232 121A 2.570625 122A 2.584717 123A 2.605151 124A 2.632611 125A 2.688706 126A 2.707682 127A 2.774652 128A 2.826012 129A 2.846440 130A 2.930811 131A 2.970191 132A 3.147356 133A 3.374393 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86309569038872 => Energetics <= Nuclear Repulsion Energy = 295.3610785588132330 One-Electron Energy = -1019.0436500061113065 Two-Electron Energy = 439.3246369301499499 DFT Exchange-Correlation Energy = -36.4976273632406176 Empirical Dispersion Energy = -0.0075338100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8630956903887181 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.5305915 -289.0872051 0.4433865 Dipole Y : 31.4558262 -31.0188763 0.4369499 Dipole Z : -29.5746726 29.1503039 -0.4243687 Magnitude : 0.7533960 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:59:25 2023 Module time: user time = 38.38 seconds = 0.64 minutes system time = 0.45 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 16764.85 seconds = 279.41 minutes system time = 355.74 seconds = 5.93 minutes total time = 1671 seconds = 27.85 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:59:25 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.527091204907 0.812655165320 0.770888467716 12.000000000000 C -6.925969916011 0.942568390750 1.638749139968 12.000000000000 C -7.673509612288 -3.292883593430 0.226740147530 12.000000000000 N -8.729075342548 -1.090294960214 1.350074183299 14.003074004430 C -5.290371300199 -3.391563218936 -0.641392679808 12.000000000000 H -7.548646280891 2.548044725752 2.780793395155 1.007825032230 H -1.385570810860 2.735305551003 -0.158933573130 1.007825032230 N -2.595230268598 2.529921586652 1.324253811031 14.003074004430 N -3.664837092727 -1.251561760619 -0.698749287628 14.003074004430 H -3.268473332200 4.252397226134 1.884463075904 1.007825032230 H -1.820681659400 -1.699167527881 -0.329703524686 1.007825032230 H -4.473040554845 -5.145430594593 -1.350481453830 1.007825032230 H -10.283736567690 -0.504790540036 0.362033552837 1.007825032230 H -8.881404727061 -4.946349679486 0.163171061693 1.007825032230 Nuclear repulsion = 295.361078558813233 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295563 Total Blocks = 2210 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.005862680075 0.001327665472 -0.001888013518 2 -0.001922470414 0.001179211102 0.000836299983 3 -0.006404040350 -0.006623915399 -0.000020050376 4 -0.002798813051 -0.001670022637 -0.000053239057 5 0.002050822638 0.002928823831 -0.000109030982 6 -0.000249073454 0.000997777511 0.001491356145 7 0.001438781384 -0.003578024447 0.002416926852 8 -0.000463346577 -0.004153164408 -0.005004122722 9 -0.002127839425 0.002662121962 0.003956049310 10 -0.002867159313 0.003513379413 0.001242607040 11 0.002964101629 -0.000388765546 -0.003158675449 12 0.000383556602 0.000018944319 0.000338141299 13 0.001038548375 -0.000243286298 -0.000234915532 14 0.003098022920 0.004038797747 0.000195368588 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:59:26 2023 Module time: user time = 13.22 seconds = 0.22 minutes system time = 0.29 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 16778.34 seconds = 279.64 minutes system time = 356.04 seconds = 5.93 minutes total time = 1672 seconds = 27.87 minutes Psi4 stopped on: Monday, 04 September 2023 02:59PM Psi4 wall time for execution: 0:00:04.90 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.045211633817948, -2.3515602879037005, -1.4605242341935551, 3.5326683740832845, -4.199865280925568, -0.18561977391486123, 1.3494060316505883, 1.4112259068927924, -4.433447529510562, 3.062767708155446, 4.387453241152048, -2.6922974941383107, 3.057629437925097, 0.14536707165890414, -1.2127316047561876, 2.4502525388341114, 5.748873204224625, -4.105291520273278, 5.273335466813506, -3.6011343593958376, 1.53780095477987, 6.285898541529379, -5.05574556146075, 2.595014569641293, 5.808267547458641, -1.0591269427190906, 2.2472900157266196, 4.797178639335061, 0.747452280271575, 0.5356296116587324, 7.690372870115236, -0.7877418406155757, 2.5510068848934804, 1.7476950425975364, 2.0371086885526846, -2.650578098904277, 5.5113107828388745, 3.2937828278225583, 1.0253091000766907, 1.824421166382782, -2.815637473996945, -3.3400408205841177, 5.700153613859691, 6.835300453247329, -0.9156393773495057, 4.823527705401945, 4.982183319678426, -0.9513551930203125, 7.388997899599125, 3.4357455470003404, 1.4478526101350853, 3.049669711297654, -6.172131231560582, -0.5905447168333923], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:59:26 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.045211633818 -2.351560287904 -1.460524234194 14.003074004430 C 3.532668374083 -4.199865280926 -0.185619773915 12.000000000000 H 1.349406031651 1.411225906893 -4.433447529511 1.007825032230 C 3.062767708155 4.387453241152 -2.692297494138 12.000000000000 C 3.057629437925 0.145367071659 -1.212731604756 12.000000000000 H 2.450252538834 5.748873204225 -4.105291520273 1.007825032230 C 5.273335466814 -3.601134359396 1.537800954780 12.000000000000 H 6.285898541529 -5.055745561461 2.595014569641 1.007825032230 N 5.808267547459 -1.059126942719 2.247290015727 14.003074004430 C 4.797178639335 0.747452280272 0.535629611659 12.000000000000 H 7.690372870115 -0.787741840616 2.551006884893 1.007825032230 N 1.747695042598 2.037108688553 -2.650578098904 14.003074004430 N 5.511310782839 3.293782827823 1.025309100077 14.003074004430 H 1.824421166383 -2.815637473997 -3.340040820584 1.007825032230 H 5.700153613860 6.835300453247 -0.915639377350 1.007825032230 C 4.823527705402 4.982183319678 -0.951355193020 12.000000000000 H 7.388997899599 3.435745547000 1.447852610135 1.007825032230 H 3.049669711298 -6.172131231561 -0.590544716833 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03460 B = 0.02108 C = 0.01527 [cm^-1] Rotational constants: A = 1037.17721 B = 631.87715 C = 457.63566 [MHz] Nuclear repulsion = 519.756704783068471 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375892 Total Blocks = 2762 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.169 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4268 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6235 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.419 [GiB]. Minimum eigenvalue in the overlap matrix is 9.7041447174E-04. Reciprocal condition number of the overlap matrix is 1.7291272036E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.22736977440542 -4.52227e+02 0.00000e+00 @DF-RKS iter 1: -451.87958278044863 3.47787e-01 5.52031e-03 DIIS/ADIIS @DF-RKS iter 2: -451.68935525975576 1.90228e-01 6.65254e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40017352858337 -7.10818e-01 6.31338e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40504570445188 -4.87218e-03 2.93423e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40633382691396 -1.28812e-03 7.87505e-05 DIIS @DF-RKS iter 6: -452.40639770809838 -6.38812e-05 4.37725e-05 DIIS @DF-RKS iter 7: -452.40643006610412 -3.23580e-05 9.04186e-06 DIIS @DF-RKS iter 8: -452.40643137095230 -1.30485e-06 3.15014e-06 DIIS @DF-RKS iter 9: -452.40643152519283 -1.54241e-07 7.01095e-07 DIIS @DF-RKS iter 10: -452.40643153266535 -7.47252e-09 2.84691e-07 DIIS @DF-RKS iter 11: -452.40643153380586 -1.14051e-09 1.57336e-07 DIIS @DF-RKS iter 12: -452.40643153423088 -4.25018e-10 2.65882e-08 DIIS @DF-RKS iter 13: -452.40643153424162 -1.07434e-11 1.37197e-08 DIIS @DF-RKS iter 14: -452.40643153424435 -2.72848e-12 5.25237e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999542435 ; deviation = -4.576e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339189 2A -14.338902 3A -14.338492 4A -14.337453 5A -10.226383 6A -10.224161 7A -10.205439 8A -10.204694 9A -10.204571 10A -10.203947 11A -0.977573 12A -0.924349 13A -0.920190 14A -0.871095 15A -0.758311 16A -0.704742 17A -0.690028 18A -0.633997 19A -0.557354 20A -0.549078 21A -0.523495 22A -0.510633 23A -0.478470 24A -0.475210 25A -0.448503 26A -0.438741 27A -0.420667 28A -0.407919 29A -0.361597 30A -0.360489 31A -0.350894 32A -0.340012 33A -0.288870 34A -0.260663 35A -0.178621 36A -0.129608 Virtual: 37A 0.008928 38A 0.041079 39A 0.049772 40A 0.057433 41A 0.064051 42A 0.095465 43A 0.106237 44A 0.121331 45A 0.123913 46A 0.128374 47A 0.160511 48A 0.180047 49A 0.222563 50A 0.229858 51A 0.237539 52A 0.294847 53A 0.295611 54A 0.333800 55A 0.374311 56A 0.397080 57A 0.421374 58A 0.434691 59A 0.462405 60A 0.462780 61A 0.463987 62A 0.482055 63A 0.489335 64A 0.491979 65A 0.510019 66A 0.544362 67A 0.551297 68A 0.560215 69A 0.564097 70A 0.577484 71A 0.579248 72A 0.584539 73A 0.598006 74A 0.629760 75A 0.639252 76A 0.642733 77A 0.654618 78A 0.669895 79A 0.676643 80A 0.693390 81A 0.736233 82A 0.739010 83A 0.760861 84A 0.767710 85A 0.773578 86A 0.824948 87A 0.838859 88A 0.851064 89A 0.887895 90A 0.892061 91A 0.934058 92A 0.945146 93A 0.974163 94A 0.983704 95A 1.007809 96A 1.014251 97A 1.029040 98A 1.031630 99A 1.040673 100A 1.053879 101A 1.060829 102A 1.078691 103A 1.123628 104A 1.144469 105A 1.171387 106A 1.257784 107A 1.272787 108A 1.323212 109A 1.330763 110A 1.344852 111A 1.402847 112A 1.412731 113A 1.416751 114A 1.425788 115A 1.448218 116A 1.493513 117A 1.502723 118A 1.542591 119A 1.564686 120A 1.567954 121A 1.579435 122A 1.582046 123A 1.617331 124A 1.626989 125A 1.630379 126A 1.631200 127A 1.632679 128A 1.659627 129A 1.684283 130A 1.698276 131A 1.711866 132A 1.737770 133A 1.765732 134A 1.776103 135A 1.825346 136A 1.830341 137A 1.842248 138A 1.845404 139A 1.912753 140A 1.934217 141A 1.944399 142A 1.958372 143A 1.974580 144A 1.977225 145A 1.989307 146A 2.031139 147A 2.058112 148A 2.062116 149A 2.090849 150A 2.115769 151A 2.129723 152A 2.176041 153A 2.204743 154A 2.224272 155A 2.264652 156A 2.351050 157A 2.371730 158A 2.379429 159A 2.409506 160A 2.431421 161A 2.441665 162A 2.459821 163A 2.527290 164A 2.541951 165A 2.550427 166A 2.592499 167A 2.614124 168A 2.622533 169A 2.687146 170A 2.712199 171A 2.720231 172A 2.754963 173A 2.870666 174A 2.901451 175A 2.905597 176A 2.921595 177A 2.940944 178A 2.997079 179A 3.364435 180A 3.383382 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40643153424435 => Energetics <= Nuclear Repulsion Energy = 519.7567047830684714 One-Electron Energy = -1643.1387695135333615 Two-Electron Energy = 722.1887048074046334 DFT Exchange-Correlation Energy = -51.2011746811841135 Empirical Dispersion Energy = -0.0118969300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4064315342443479 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.8244368 288.8092114 0.9847746 Dipole Y : -31.0192006 30.8100566 -0.2091439 Dipole Z : 29.6118568 -30.4720534 -0.8601967 Magnitude : 1.3241830 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:59:32 2023 Module time: user time = 64.89 seconds = 1.08 minutes system time = 0.93 seconds = 0.02 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 16844.32 seconds = 280.74 minutes system time = 357.01 seconds = 5.95 minutes total time = 1678 seconds = 27.97 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:59:33 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.045211633818 -2.351560287904 -1.460524234194 14.003074004430 C 3.532668374083 -4.199865280926 -0.185619773915 12.000000000000 H 1.349406031651 1.411225906893 -4.433447529511 1.007825032230 C 3.062767708155 4.387453241152 -2.692297494138 12.000000000000 C 3.057629437925 0.145367071659 -1.212731604756 12.000000000000 H 2.450252538834 5.748873204225 -4.105291520273 1.007825032230 C 5.273335466814 -3.601134359396 1.537800954780 12.000000000000 H 6.285898541529 -5.055745561461 2.595014569641 1.007825032230 N 5.808267547459 -1.059126942719 2.247290015727 14.003074004430 C 4.797178639335 0.747452280272 0.535629611659 12.000000000000 H 7.690372870115 -0.787741840616 2.551006884893 1.007825032230 N 1.747695042598 2.037108688553 -2.650578098904 14.003074004430 N 5.511310782839 3.293782827823 1.025309100077 14.003074004430 H 1.824421166383 -2.815637473997 -3.340040820584 1.007825032230 H 5.700153613860 6.835300453247 -0.915639377350 1.007825032230 C 4.823527705402 4.982183319678 -0.951355193020 12.000000000000 H 7.388997899599 3.435745547000 1.447852610135 1.007825032230 H 3.049669711298 -6.172131231561 -0.590544716833 1.007825032230 Nuclear repulsion = 519.756704783068471 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375892 Total Blocks = 2762 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000288895986 -0.000030624734 0.005952337994 2 0.005239443228 0.004585434494 0.004545785424 3 -0.001057290746 0.000198863952 0.000810813286 4 -0.005344028268 -0.000136931239 -0.007545185939 5 0.002978484145 -0.001488116822 -0.000340720655 6 0.000636419453 -0.000912597530 0.000742607644 7 -0.005413705575 -0.001062248939 -0.004869271069 8 0.001143993480 -0.000895897273 0.000303721563 9 0.002475843808 0.003397408842 -0.002391472277 10 0.001957248330 0.000918061636 0.004687729535 11 -0.003708903660 -0.000329458948 0.000593325963 12 -0.001661497178 0.001245691754 -0.001346003111 13 -0.000809382693 -0.004046859911 -0.002322773021 14 -0.001114103110 -0.000692103158 -0.004645160798 15 -0.001296562940 -0.002858387928 -0.000759916449 16 0.007901493493 0.004997327267 0.007501008349 17 -0.001420309594 0.000531070063 0.000186362604 18 -0.000784655743 -0.003446156819 -0.001108965282 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:59:35 2023 Module time: user time = 24.11 seconds = 0.40 minutes system time = 0.50 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 16868.80 seconds = 281.15 minutes system time = 357.52 seconds = 5.96 minutes total time = 1681 seconds = 28.02 minutes Psi4 stopped on: Monday, 04 September 2023 02:59PM Psi4 wall time for execution: 0:00:08.61 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.527091204907425, 0.8126551653195239, 0.7708884677159865, -6.9259699160107315, 0.9425683907496863, 1.6387491399680718, -7.673509612288371, -3.292883593429824, 0.22674014753049168, -8.729075342547807, -1.090294960213753, 1.350074183299037, -5.290371300199264, -3.391563218935694, -0.6413926798080413, -7.548646280891285, 2.5480447257521948, 2.7807933951549457, -1.3855708108600109, 2.735305551002783, -0.1589335731303257, -2.595230268598073, 2.5299215866517852, 1.324253811031012, -3.6648370927267986, -1.2515617606193246, -0.6987492876277712, -3.26847333220034, 4.252397226133718, 1.8844630759043863, -1.8206816594004527, -1.699167527881022, -0.32970352468597525, -4.473040554845035, -5.145430594593192, -1.3504814538296772, -10.283736567689811, -0.5047905400356496, 0.3620335528370125, -8.881404727060884, -4.946349679486295, 0.16317106169272802, 2.045211633817948, -2.3515602879037005, -1.4605242341935551, 3.5326683740832845, -4.199865280925568, -0.18561977391486123, 1.3494060316505883, 1.4112259068927924, -4.433447529510562, 3.062767708155446, 4.387453241152048, -2.6922974941383107, 3.057629437925097, 0.14536707165890414, -1.2127316047561876, 2.4502525388341114, 5.748873204224625, -4.105291520273278, 5.273335466813506, -3.6011343593958376, 1.53780095477987, 6.285898541529379, -5.05574556146075, 2.595014569641293, 5.808267547458641, -1.0591269427190906, 2.2472900157266196, 4.797178639335061, 0.747452280271575, 0.5356296116587324, 7.690372870115236, -0.7877418406155757, 2.5510068848934804, 1.7476950425975364, 2.0371086885526846, -2.650578098904277, 5.5113107828388745, 3.2937828278225583, 1.0253091000766907, 1.824421166382782, -2.815637473996945, -3.3400408205841177, 5.700153613859691, 6.835300453247329, -0.9156393773495057, 4.823527705401945, 4.982183319678426, -0.9513551930203125, 7.388997899599125, 3.4357455470003404, 1.4478526101350853, 3.049669711297654, -6.172131231560582, -0.5905447168333923], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:59:35 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.527091204907 0.812655165320 0.770888467716 12.000000000000 C -6.925969916011 0.942568390750 1.638749139968 12.000000000000 C -7.673509612288 -3.292883593430 0.226740147530 12.000000000000 N -8.729075342548 -1.090294960214 1.350074183299 14.003074004430 C -5.290371300199 -3.391563218936 -0.641392679808 12.000000000000 H -7.548646280891 2.548044725752 2.780793395155 1.007825032230 H -1.385570810860 2.735305551003 -0.158933573130 1.007825032230 N -2.595230268598 2.529921586652 1.324253811031 14.003074004430 N -3.664837092727 -1.251561760619 -0.698749287628 14.003074004430 H -3.268473332200 4.252397226134 1.884463075904 1.007825032230 H -1.820681659400 -1.699167527881 -0.329703524686 1.007825032230 H -4.473040554845 -5.145430594593 -1.350481453830 1.007825032230 H -10.283736567690 -0.504790540036 0.362033552837 1.007825032230 H -8.881404727061 -4.946349679486 0.163171061693 1.007825032230 N 2.045211633818 -2.351560287904 -1.460524234194 14.003074004430 C 3.532668374083 -4.199865280926 -0.185619773915 12.000000000000 H 1.349406031651 1.411225906893 -4.433447529511 1.007825032230 C 3.062767708155 4.387453241152 -2.692297494138 12.000000000000 C 3.057629437925 0.145367071659 -1.212731604756 12.000000000000 H 2.450252538834 5.748873204225 -4.105291520273 1.007825032230 C 5.273335466814 -3.601134359396 1.537800954780 12.000000000000 H 6.285898541529 -5.055745561461 2.595014569641 1.007825032230 N 5.808267547459 -1.059126942719 2.247290015727 14.003074004430 C 4.797178639335 0.747452280272 0.535629611659 12.000000000000 H 7.690372870115 -0.787741840616 2.551006884893 1.007825032230 N 1.747695042598 2.037108688553 -2.650578098904 14.003074004430 N 5.511310782839 3.293782827823 1.025309100077 14.003074004430 H 1.824421166383 -2.815637473997 -3.340040820584 1.007825032230 H 5.700153613860 6.835300453247 -0.915639377350 1.007825032230 C 4.823527705402 4.982183319678 -0.951355193020 12.000000000000 H 7.388997899599 3.435745547000 1.447852610135 1.007825032230 H 3.049669711298 -6.172131231561 -0.590544716833 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02677 B = 0.00907 C = 0.00765 [cm^-1] Rotational constants: A = 802.44224 B = 271.81804 C = 229.27132 [MHz] Nuclear repulsion = 1190.683947260445620 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661870 Total Blocks = 4774 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.940 GiB; user supplied 2.479 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2538 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8328 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.109 [GiB]. Minimum eigenvalue in the overlap matrix is 9.3672587581E-04. Reciprocal condition number of the overlap matrix is 1.6444956665E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.81247480807053 -7.72812e+02 0.00000e+00 @DF-RKS iter 1: -772.33689635644748 4.75578e-01 4.30958e-03 DIIS/ADIIS @DF-RKS iter 2: -771.91099102754890 4.25905e-01 5.25858e-03 DIIS/ADIIS @DF-RKS iter 3: -773.26787613778629 -1.35689e+00 6.60723e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27853016917743 -1.06540e-02 4.72351e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28835241384866 -9.82224e-03 1.80418e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28990717674378 -1.55476e-03 5.55341e-05 DIIS @DF-RKS iter 7: -773.29005098298194 -1.43806e-04 7.95692e-06 DIIS @DF-RKS iter 8: -773.29005340141885 -2.41844e-06 3.36628e-06 DIIS @DF-RKS iter 9: -773.29005391289434 -5.11475e-07 9.84493e-07 DIIS @DF-RKS iter 10: -773.29005395558920 -4.26949e-08 3.37999e-07 DIIS @DF-RKS iter 11: -773.29005396044749 -4.85829e-09 1.28069e-07 DIIS @DF-RKS iter 12: -773.29005396115122 -7.03722e-10 5.28319e-08 DIIS @DF-RKS iter 13: -773.29005396128298 -1.31763e-10 1.99018e-08 DIIS @DF-RKS iter 14: -773.29005396130242 -1.94404e-11 7.04833e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000613612 ; deviation = 6.136e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.360190 2A -14.358928 3A -14.355014 4A -14.354404 5A -14.305952 6A -14.300012 7A -14.299920 8A -10.244948 9A -10.240084 10A -10.220884 11A -10.219781 12A -10.219376 13A -10.217982 14A -10.211559 15A -10.180734 16A -10.174653 17A -10.153508 18A -0.995214 19A -0.942728 20A -0.937534 21A -0.931578 22A -0.888962 23A -0.875235 24A -0.842563 25A -0.774027 26A -0.720108 27A -0.711251 28A -0.706830 29A -0.656563 30A -0.650636 31A -0.587438 32A -0.573632 33A -0.564542 34A -0.539829 35A -0.527491 36A -0.509928 37A -0.496364 38A -0.492375 39A -0.488253 40A -0.484792 41A -0.465142 42A -0.454771 43A -0.444816 44A -0.435331 45A -0.425487 46A -0.420912 47A -0.402327 48A -0.386313 49A -0.376322 50A -0.375626 51A -0.366516 52A -0.356257 53A -0.352836 54A -0.339689 55A -0.307663 56A -0.288466 57A -0.276089 58A -0.257800 59A -0.197054 60A -0.195629 61A -0.149172 62A -0.120769 Virtual: 63A -0.007013 64A 0.028283 65A 0.037739 66A 0.041586 67A 0.047727 68A 0.050296 69A 0.083455 70A 0.084629 71A 0.090254 72A 0.098656 73A 0.103326 74A 0.109577 75A 0.114213 76A 0.121704 77A 0.126971 78A 0.146142 79A 0.149618 80A 0.152194 81A 0.165788 82A 0.180759 83A 0.197774 84A 0.206748 85A 0.214833 86A 0.222456 87A 0.241906 88A 0.266897 89A 0.277682 90A 0.282249 91A 0.289787 92A 0.320125 93A 0.346207 94A 0.361275 95A 0.366263 96A 0.381854 97A 0.404801 98A 0.419895 99A 0.425995 100A 0.438590 101A 0.443328 102A 0.448793 103A 0.450830 104A 0.459728 105A 0.468621 106A 0.477205 107A 0.480437 108A 0.494208 109A 0.504203 110A 0.508649 111A 0.518890 112A 0.526485 113A 0.536535 114A 0.544971 115A 0.546798 116A 0.555717 117A 0.558385 118A 0.564179 119A 0.570671 120A 0.582358 121A 0.585938 122A 0.592508 123A 0.600517 124A 0.611288 125A 0.611546 126A 0.625753 127A 0.631116 128A 0.637437 129A 0.644021 130A 0.647203 131A 0.652324 132A 0.659061 133A 0.663900 134A 0.667754 135A 0.686237 136A 0.704452 137A 0.707214 138A 0.722322 139A 0.728662 140A 0.742494 141A 0.745698 142A 0.762512 143A 0.768865 144A 0.778477 145A 0.788138 146A 0.805673 147A 0.826943 148A 0.829644 149A 0.854363 150A 0.864508 151A 0.876860 152A 0.881737 153A 0.885555 154A 0.899385 155A 0.904878 156A 0.924486 157A 0.932368 158A 0.941019 159A 0.961528 160A 0.965333 161A 0.979398 162A 0.985675 163A 0.994513 164A 1.000882 165A 1.006468 166A 1.015041 167A 1.027533 168A 1.029203 169A 1.037774 170A 1.044053 171A 1.047069 172A 1.059422 173A 1.069715 174A 1.070461 175A 1.088660 176A 1.098997 177A 1.111640 178A 1.130210 179A 1.137970 180A 1.157972 181A 1.165258 182A 1.188020 183A 1.256144 184A 1.260226 185A 1.296465 186A 1.307746 187A 1.319991 188A 1.327670 189A 1.340397 190A 1.362530 191A 1.381094 192A 1.388615 193A 1.407644 194A 1.416938 195A 1.416959 196A 1.434187 197A 1.442013 198A 1.463694 199A 1.475931 200A 1.482928 201A 1.487012 202A 1.497027 203A 1.522091 204A 1.540799 205A 1.551783 206A 1.554831 207A 1.559417 208A 1.562928 209A 1.575400 210A 1.575820 211A 1.596592 212A 1.604767 213A 1.614903 214A 1.615258 215A 1.617655 216A 1.626902 217A 1.628437 218A 1.638089 219A 1.651768 220A 1.664794 221A 1.684926 222A 1.686901 223A 1.695382 224A 1.703469 225A 1.714902 226A 1.722314 227A 1.735739 228A 1.749454 229A 1.762844 230A 1.763804 231A 1.785542 232A 1.803704 233A 1.815263 234A 1.820735 235A 1.826449 236A 1.830256 237A 1.852399 238A 1.862338 239A 1.871624 240A 1.902984 241A 1.915076 242A 1.920593 243A 1.933968 244A 1.944474 245A 1.953474 246A 1.962651 247A 1.970461 248A 1.980637 249A 1.990388 250A 2.010557 251A 2.018117 252A 2.032900 253A 2.047587 254A 2.065533 255A 2.069869 256A 2.084881 257A 2.095704 258A 2.103019 259A 2.106925 260A 2.120968 261A 2.134929 262A 2.143176 263A 2.162460 264A 2.195235 265A 2.202858 266A 2.232823 267A 2.247285 268A 2.266221 269A 2.291371 270A 2.334414 271A 2.344893 272A 2.358548 273A 2.371111 274A 2.393036 275A 2.402357 276A 2.417370 277A 2.426512 278A 2.430974 279A 2.448327 280A 2.464597 281A 2.519808 282A 2.532752 283A 2.542372 284A 2.558231 285A 2.565207 286A 2.591947 287A 2.596725 288A 2.605683 289A 2.609588 290A 2.631402 291A 2.641271 292A 2.662799 293A 2.686008 294A 2.704169 295A 2.711173 296A 2.723113 297A 2.743323 298A 2.752559 299A 2.818629 300A 2.856604 301A 2.873450 302A 2.895777 303A 2.897103 304A 2.916103 305A 2.929556 306A 2.952203 307A 2.966293 308A 2.987255 309A 3.015110 310A 3.192183 311A 3.349417 312A 3.368340 313A 3.404842 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.29005396130242 => Energetics <= Nuclear Repulsion Energy = 1190.6839472604456205 One-Electron Energy = -3413.4430170629925669 Two-Electron Energy = 1537.2050624736211830 DFT Exchange-Correlation Energy = -87.7086932623767126 Empirical Dispersion Energy = -0.0273533700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2900539613025330 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.5899897 -0.2779936 2.3119961 Dipole Y : 0.5055263 -0.2088197 0.2967066 Dipole Z : 0.0206934 -1.3217495 -1.3010561 Magnitude : 2.6694770 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:59:52 2023 Module time: user time = 175.03 seconds = 2.92 minutes system time = 4.35 seconds = 0.07 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 17044.91 seconds = 284.08 minutes system time = 361.90 seconds = 6.03 minutes total time = 1698 seconds = 28.30 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:59:52 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.527091204907 0.812655165320 0.770888467716 12.000000000000 C -6.925969916011 0.942568390750 1.638749139968 12.000000000000 C -7.673509612288 -3.292883593430 0.226740147530 12.000000000000 N -8.729075342548 -1.090294960214 1.350074183299 14.003074004430 C -5.290371300199 -3.391563218936 -0.641392679808 12.000000000000 H -7.548646280891 2.548044725752 2.780793395155 1.007825032230 H -1.385570810860 2.735305551003 -0.158933573130 1.007825032230 N -2.595230268598 2.529921586652 1.324253811031 14.003074004430 N -3.664837092727 -1.251561760619 -0.698749287628 14.003074004430 H -3.268473332200 4.252397226134 1.884463075904 1.007825032230 H -1.820681659400 -1.699167527881 -0.329703524686 1.007825032230 H -4.473040554845 -5.145430594593 -1.350481453830 1.007825032230 H -10.283736567690 -0.504790540036 0.362033552837 1.007825032230 H -8.881404727061 -4.946349679486 0.163171061693 1.007825032230 N 2.045211633818 -2.351560287904 -1.460524234194 14.003074004430 C 3.532668374083 -4.199865280926 -0.185619773915 12.000000000000 H 1.349406031651 1.411225906893 -4.433447529511 1.007825032230 C 3.062767708155 4.387453241152 -2.692297494138 12.000000000000 C 3.057629437925 0.145367071659 -1.212731604756 12.000000000000 H 2.450252538834 5.748873204225 -4.105291520273 1.007825032230 C 5.273335466814 -3.601134359396 1.537800954780 12.000000000000 H 6.285898541529 -5.055745561461 2.595014569641 1.007825032230 N 5.808267547459 -1.059126942719 2.247290015727 14.003074004430 C 4.797178639335 0.747452280272 0.535629611659 12.000000000000 H 7.690372870115 -0.787741840616 2.551006884893 1.007825032230 N 1.747695042598 2.037108688553 -2.650578098904 14.003074004430 N 5.511310782839 3.293782827823 1.025309100077 14.003074004430 H 1.824421166383 -2.815637473997 -3.340040820584 1.007825032230 H 5.700153613860 6.835300453247 -0.915639377350 1.007825032230 C 4.823527705402 4.982183319678 -0.951355193020 12.000000000000 H 7.388997899599 3.435745547000 1.447852610135 1.007825032230 H 3.049669711298 -6.172131231561 -0.590544716833 1.007825032230 Nuclear repulsion = 1190.683947260445620 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661870 Total Blocks = 4774 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002761088408 -0.000874744784 -0.001888275179 2 -0.001440056743 -0.000369465133 0.000446361922 3 -0.005320041641 -0.005400105545 0.000223739004 4 -0.001004208298 -0.000444824592 -0.000640624945 5 0.000489443741 -0.001748423901 -0.000341783246 6 -0.000273252599 0.001239398549 0.000779743091 7 -0.002804399405 -0.000653000729 0.004640185529 8 0.004357960092 -0.004433584431 -0.004976575903 9 0.001911860723 0.004277356045 0.001764473153 10 -0.002001720789 0.004290910897 0.000349904363 11 -0.001188866380 0.000178215813 0.000341669476 12 -0.000113812997 0.000547608410 0.000145302616 13 0.001111179650 -0.000094284039 0.000629218885 14 0.003474423527 0.004336711122 0.000008951490 15 0.002232696341 -0.001038324217 0.005599341672 16 0.002837631138 0.007556690656 0.002212190882 17 0.000445448842 0.000253086070 0.000412132994 18 -0.008133002266 -0.003738647607 -0.007029274381 19 -0.001932316185 -0.001878918394 -0.000455908984 20 0.000729862474 -0.000624234668 0.000653708258 21 -0.004519976107 -0.002300933517 -0.004644791027 22 0.001151887461 -0.001027508082 0.000617343380 23 0.002969952658 0.003182161476 0.001190428147 24 0.001515142236 0.000460555884 0.001727928889 25 -0.003090598805 -0.000415807596 -0.000185649175 26 0.000628595166 0.001909203806 -0.002000861378 27 -0.000444596084 -0.002370323840 0.001001151817 28 -0.000293158029 -0.000803846577 -0.004551452571 29 -0.001328779257 -0.002678283989 -0.000615990690 30 0.008698808293 0.006258833102 0.006356730825 31 -0.000810839073 0.000210423993 -0.000591311374 32 -0.000621694118 -0.003857435191 -0.001149384535 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:00:00 2023 Module time: user time = 78.79 seconds = 1.31 minutes system time = 1.85 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 17124.03 seconds = 285.40 minutes system time = 363.76 seconds = 6.06 minutes total time = 1706 seconds = 28.43 minutes Psi4 stopped on: Monday, 04 September 2023 03:00PM Psi4 wall time for execution: 0:00:25.52 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.527091204907425, 0.8126551653195239, 0.7708884677159865, -6.9259699160107315, 0.9425683907496863, 1.6387491399680718, -7.673509612288371, -3.292883593429824, 0.22674014753049168, -8.729075342547807, -1.090294960213753, 1.350074183299037, -5.290371300199264, -3.391563218935694, -0.6413926798080413, -7.548646280891285, 2.5480447257521948, 2.7807933951549457, -1.3855708108600109, 2.735305551002783, -0.1589335731303257, -2.595230268598073, 2.5299215866517852, 1.324253811031012, -3.6648370927267986, -1.2515617606193246, -0.6987492876277712, -3.26847333220034, 4.252397226133718, 1.8844630759043863, -1.8206816594004527, -1.699167527881022, -0.32970352468597525, -4.473040554845035, -5.145430594593192, -1.3504814538296772, -10.283736567689811, -0.5047905400356496, 0.3620335528370125, -8.881404727060884, -4.946349679486295, 0.16317106169272802, 2.045211633817948, -2.3515602879037005, -1.4605242341935551, 3.5326683740832845, -4.199865280925568, -0.18561977391486123, 1.3494060316505883, 1.4112259068927924, -4.433447529510562, 3.062767708155446, 4.387453241152048, -2.6922974941383107, 3.057629437925097, 0.14536707165890414, -1.2127316047561876, 2.4502525388341114, 5.748873204224625, -4.105291520273278, 5.273335466813506, -3.6011343593958376, 1.53780095477987, 6.285898541529379, -5.05574556146075, 2.595014569641293, 5.808267547458641, -1.0591269427190906, 2.2472900157266196, 4.797178639335061, 0.747452280271575, 0.5356296116587324, 7.690372870115236, -0.7877418406155757, 2.5510068848934804, 1.7476950425975364, 2.0371086885526846, -2.650578098904277, 5.5113107828388745, 3.2937828278225583, 1.0253091000766907, 1.824421166382782, -2.815637473996945, -3.3400408205841177, 5.700153613859691, 6.835300453247329, -0.9156393773495057, 4.823527705401945, 4.982183319678426, -0.9513551930203125, 7.388997899599125, 3.4357455470003404, 1.4478526101350853, 3.049669711297654, -6.172131231560582, -0.5905447168333923], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:00:00 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.527091204907 0.812655165320 0.770888467716 12.000000000000 C -6.925969916011 0.942568390750 1.638749139968 12.000000000000 C -7.673509612288 -3.292883593430 0.226740147530 12.000000000000 N -8.729075342548 -1.090294960214 1.350074183299 14.003074004430 C -5.290371300199 -3.391563218936 -0.641392679808 12.000000000000 H -7.548646280891 2.548044725752 2.780793395155 1.007825032230 H -1.385570810860 2.735305551003 -0.158933573130 1.007825032230 N -2.595230268598 2.529921586652 1.324253811031 14.003074004430 N -3.664837092727 -1.251561760619 -0.698749287628 14.003074004430 H -3.268473332200 4.252397226134 1.884463075904 1.007825032230 H -1.820681659400 -1.699167527881 -0.329703524686 1.007825032230 H -4.473040554845 -5.145430594593 -1.350481453830 1.007825032230 H -10.283736567690 -0.504790540036 0.362033552837 1.007825032230 H -8.881404727061 -4.946349679486 0.163171061693 1.007825032230 Gh(N) 2.045211633818 -2.351560287904 -1.460524234194 14.003074004430 Gh(C) 3.532668374083 -4.199865280926 -0.185619773915 12.000000000000 Gh(H) 1.349406031651 1.411225906893 -4.433447529511 1.007825032230 Gh(C) 3.062767708155 4.387453241152 -2.692297494138 12.000000000000 Gh(C) 3.057629437925 0.145367071659 -1.212731604756 12.000000000000 Gh(H) 2.450252538834 5.748873204225 -4.105291520273 1.007825032230 Gh(C) 5.273335466814 -3.601134359396 1.537800954780 12.000000000000 Gh(H) 6.285898541529 -5.055745561461 2.595014569641 1.007825032230 Gh(N) 5.808267547459 -1.059126942719 2.247290015727 14.003074004430 Gh(C) 4.797178639335 0.747452280272 0.535629611659 12.000000000000 Gh(H) 7.690372870115 -0.787741840616 2.551006884893 1.007825032230 Gh(N) 1.747695042598 2.037108688553 -2.650578098904 14.003074004430 Gh(N) 5.511310782839 3.293782827823 1.025309100077 14.003074004430 Gh(H) 1.824421166383 -2.815637473997 -3.340040820584 1.007825032230 Gh(H) 5.700153613860 6.835300453247 -0.915639377350 1.007825032230 Gh(C) 4.823527705402 4.982183319678 -0.951355193020 12.000000000000 Gh(H) 7.388997899599 3.435745547000 1.447852610135 1.007825032230 Gh(H) 3.049669711298 -6.172131231561 -0.590544716833 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02677 B = 0.00907 C = 0.00765 [cm^-1] Rotational constants: A = 802.44224 B = 271.81804 C = 229.27132 [MHz] Nuclear repulsion = 295.361078558813233 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661870 Total Blocks = 4774 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.940 GiB; user supplied 2.479 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2538 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8328 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.109 [GiB]. Minimum eigenvalue in the overlap matrix is 9.3672587581E-04. Reciprocal condition number of the overlap matrix is 1.6444956665E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.50815665129699 -3.20508e+02 0.00000e+00 @DF-RKS iter 1: -320.41127717633191 9.68795e-02 2.98705e-03 DIIS/ADIIS @DF-RKS iter 2: -319.46675704655388 9.44520e-01 4.61070e-03 DIIS/ADIIS @DF-RKS iter 3: -320.80104651786667 -1.33429e+00 1.07353e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85383575343428 -5.27892e-02 4.69184e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86171705399272 -7.88130e-03 2.32827e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86416570715903 -2.44865e-03 8.43590e-05 DIIS @DF-RKS iter 7: -320.86451680286905 -3.51096e-04 1.51843e-05 DIIS @DF-RKS iter 8: -320.86452420659492 -7.40373e-06 8.83162e-06 DIIS @DF-RKS iter 9: -320.86452772194122 -3.51535e-06 1.36273e-06 DIIS @DF-RKS iter 10: -320.86452779013155 -6.81903e-08 6.88593e-07 DIIS @DF-RKS iter 11: -320.86452781278291 -2.26514e-08 1.22134e-07 DIIS @DF-RKS iter 12: -320.86452781361595 -8.33040e-10 2.72064e-08 DIIS @DF-RKS iter 13: -320.86452781365671 -4.07567e-11 1.23536e-08 DIIS @DF-RKS iter 14: -320.86452781366421 -7.50333e-12 3.15215e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000550876 ; deviation = 5.509e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339219 2A -14.336926 3A -14.321283 4A -10.238436 5A -10.201284 6A -10.195163 7A -10.180382 8A -0.960773 9A -0.900699 10A -0.872255 11A -0.734965 12A -0.681997 13A -0.612555 14A -0.536507 15A -0.516254 16A -0.509492 17A -0.469133 18A -0.450677 19A -0.426162 20A -0.404599 21A -0.383403 22A -0.362412 23A -0.314373 24A -0.282372 25A -0.222105 26A -0.145479 Virtual: 27A 0.014053 28A 0.025343 29A 0.048141 30A 0.072231 31A 0.085504 32A 0.092162 33A 0.103044 34A 0.106649 35A 0.121997 36A 0.132584 37A 0.137498 38A 0.145150 39A 0.154498 40A 0.168855 41A 0.198895 42A 0.211665 43A 0.217287 44A 0.228014 45A 0.242059 46A 0.256931 47A 0.272432 48A 0.283783 49A 0.290101 50A 0.320893 51A 0.331351 52A 0.338351 53A 0.341235 54A 0.345835 55A 0.397579 56A 0.403255 57A 0.406121 58A 0.414807 59A 0.424972 60A 0.440438 61A 0.446949 62A 0.459807 63A 0.463624 64A 0.473623 65A 0.482244 66A 0.496998 67A 0.500900 68A 0.507751 69A 0.525606 70A 0.527060 71A 0.537687 72A 0.547027 73A 0.547896 74A 0.560715 75A 0.574070 76A 0.594575 77A 0.600473 78A 0.609327 79A 0.618037 80A 0.624489 81A 0.632484 82A 0.645039 83A 0.650901 84A 0.676596 85A 0.685084 86A 0.695118 87A 0.703386 88A 0.709620 89A 0.714825 90A 0.729799 91A 0.734916 92A 0.752265 93A 0.760847 94A 0.771370 95A 0.777176 96A 0.792758 97A 0.804114 98A 0.816401 99A 0.827421 100A 0.840861 101A 0.846669 102A 0.860184 103A 0.870625 104A 0.891345 105A 0.907913 106A 0.918666 107A 0.926658 108A 0.935993 109A 0.965962 110A 0.976464 111A 0.979029 112A 0.990388 113A 1.015100 114A 1.017895 115A 1.023649 116A 1.037061 117A 1.043194 118A 1.046312 119A 1.070951 120A 1.073443 121A 1.090008 122A 1.133084 123A 1.147893 124A 1.164260 125A 1.199736 126A 1.257774 127A 1.302168 128A 1.331410 129A 1.357886 130A 1.388110 131A 1.395549 132A 1.411089 133A 1.426980 134A 1.435763 135A 1.455505 136A 1.462066 137A 1.500891 138A 1.530286 139A 1.551520 140A 1.575005 141A 1.583783 142A 1.588909 143A 1.612822 144A 1.631000 145A 1.638437 146A 1.645839 147A 1.656088 148A 1.668129 149A 1.674204 150A 1.703789 151A 1.709794 152A 1.712240 153A 1.727998 154A 1.736025 155A 1.746522 156A 1.750771 157A 1.753630 158A 1.768859 159A 1.771450 160A 1.782196 161A 1.802146 162A 1.817125 163A 1.822941 164A 1.833411 165A 1.847958 166A 1.866950 167A 1.887139 168A 1.903757 169A 1.921204 170A 1.929619 171A 1.938655 172A 1.950587 173A 1.959772 174A 1.967945 175A 1.970322 176A 1.987090 177A 1.991953 178A 2.003524 179A 2.018181 180A 2.021767 181A 2.027834 182A 2.043053 183A 2.048033 184A 2.057190 185A 2.062014 186A 2.075340 187A 2.078450 188A 2.087681 189A 2.093271 190A 2.095740 191A 2.116071 192A 2.121333 193A 2.142186 194A 2.160293 195A 2.186226 196A 2.194891 197A 2.204915 198A 2.210216 199A 2.225932 200A 2.243637 201A 2.246859 202A 2.252229 203A 2.267187 204A 2.304495 205A 2.310157 206A 2.329586 207A 2.344384 208A 2.358550 209A 2.365199 210A 2.376534 211A 2.390386 212A 2.400531 213A 2.404177 214A 2.424420 215A 2.436281 216A 2.443116 217A 2.458904 218A 2.496102 219A 2.497800 220A 2.505394 221A 2.521127 222A 2.532237 223A 2.559563 224A 2.564500 225A 2.572388 226A 2.588326 227A 2.594600 228A 2.610286 229A 2.636009 230A 2.650521 231A 2.666821 232A 2.683789 233A 2.696157 234A 2.699920 235A 2.703890 236A 2.726791 237A 2.755782 238A 2.760884 239A 2.767646 240A 2.790925 241A 2.800006 242A 2.829536 243A 2.854250 244A 2.883944 245A 2.905712 246A 2.914905 247A 2.938781 248A 2.951390 249A 2.965674 250A 2.987377 251A 3.010874 252A 3.050194 253A 3.088816 254A 3.127147 255A 3.130622 256A 3.159839 257A 3.202126 258A 3.206223 259A 3.215867 260A 3.232998 261A 3.249152 262A 3.359646 263A 3.377117 264A 3.422410 265A 3.523599 266A 3.581299 267A 3.646746 268A 3.679769 269A 3.683800 270A 3.726691 271A 3.748495 272A 3.763997 273A 3.792872 274A 3.800334 275A 3.868746 276A 3.934690 277A 3.955970 278A 4.046264 279A 4.064770 280A 4.163570 281A 4.238408 282A 4.241611 283A 4.322729 284A 4.423138 285A 4.460342 286A 4.509494 287A 4.612963 288A 4.618405 289A 4.713451 290A 4.753259 291A 4.763526 292A 4.790360 293A 5.137940 294A 5.172434 295A 5.451269 296A 5.494481 297A 5.516956 298A 5.690464 299A 5.721515 300A 5.778918 301A 5.803468 302A 5.888225 303A 5.957337 304A 18.112395 305A 18.139601 306A 18.197093 307A 18.608367 308A 18.685866 309A 18.762083 310A 25.224137 311A 25.260825 312A 25.306139 313A 25.346167 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86452781366421 => Energetics <= Nuclear Repulsion Energy = 295.3610785588132330 One-Electron Energy = -1019.0109040939892111 Two-Electron Energy = 439.2882634497003096 DFT Exchange-Correlation Energy = -36.4954319181885438 Empirical Dispersion Energy = -0.0075338100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8645278136642105 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.4921442 -289.0872051 0.4049391 Dipole Y : 31.4541365 -31.0188763 0.4352602 Dipole Z : -29.5586943 29.1503039 -0.4083903 Magnitude : 0.7212557 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:00:16 2023 Module time: user time = 157.90 seconds = 2.63 minutes system time = 2.90 seconds = 0.05 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 17283.22 seconds = 288.05 minutes system time = 366.70 seconds = 6.11 minutes total time = 1722 seconds = 28.70 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:00:16 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.527091204907 0.812655165320 0.770888467716 12.000000000000 C -6.925969916011 0.942568390750 1.638749139968 12.000000000000 C -7.673509612288 -3.292883593430 0.226740147530 12.000000000000 N -8.729075342548 -1.090294960214 1.350074183299 14.003074004430 C -5.290371300199 -3.391563218936 -0.641392679808 12.000000000000 H -7.548646280891 2.548044725752 2.780793395155 1.007825032230 H -1.385570810860 2.735305551003 -0.158933573130 1.007825032230 N -2.595230268598 2.529921586652 1.324253811031 14.003074004430 N -3.664837092727 -1.251561760619 -0.698749287628 14.003074004430 H -3.268473332200 4.252397226134 1.884463075904 1.007825032230 H -1.820681659400 -1.699167527881 -0.329703524686 1.007825032230 H -4.473040554845 -5.145430594593 -1.350481453830 1.007825032230 H -10.283736567690 -0.504790540036 0.362033552837 1.007825032230 H -8.881404727061 -4.946349679486 0.163171061693 1.007825032230 Gh(N) 2.045211633818 -2.351560287904 -1.460524234194 14.003074004430 Gh(C) 3.532668374083 -4.199865280926 -0.185619773915 12.000000000000 Gh(H) 1.349406031651 1.411225906893 -4.433447529511 1.007825032230 Gh(C) 3.062767708155 4.387453241152 -2.692297494138 12.000000000000 Gh(C) 3.057629437925 0.145367071659 -1.212731604756 12.000000000000 Gh(H) 2.450252538834 5.748873204225 -4.105291520273 1.007825032230 Gh(C) 5.273335466814 -3.601134359396 1.537800954780 12.000000000000 Gh(H) 6.285898541529 -5.055745561461 2.595014569641 1.007825032230 Gh(N) 5.808267547459 -1.059126942719 2.247290015727 14.003074004430 Gh(C) 4.797178639335 0.747452280272 0.535629611659 12.000000000000 Gh(H) 7.690372870115 -0.787741840616 2.551006884893 1.007825032230 Gh(N) 1.747695042598 2.037108688553 -2.650578098904 14.003074004430 Gh(N) 5.511310782839 3.293782827823 1.025309100077 14.003074004430 Gh(H) 1.824421166383 -2.815637473997 -3.340040820584 1.007825032230 Gh(H) 5.700153613860 6.835300453247 -0.915639377350 1.007825032230 Gh(C) 4.823527705402 4.982183319678 -0.951355193020 12.000000000000 Gh(H) 7.388997899599 3.435745547000 1.447852610135 1.007825032230 Gh(H) 3.049669711298 -6.172131231561 -0.590544716833 1.007825032230 Nuclear repulsion = 295.361078558813233 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661870 Total Blocks = 4774 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.005975572087 0.001231374630 -0.001774268964 2 -0.001943712439 0.001302168951 0.000890134186 3 -0.006447875619 -0.006627156310 -0.000020855541 4 -0.002950080161 -0.001773164790 0.000011138980 5 0.002185777107 0.003035080238 0.000050809671 6 -0.000246468343 0.001003142938 0.001478844127 7 0.001442200721 -0.003633827580 0.002697124312 8 -0.000869141597 -0.004061824136 -0.004876313188 9 -0.002940247591 0.002687372629 0.004249564318 10 -0.003019027130 0.003494425053 0.001111482601 11 0.002937481086 -0.000278065977 -0.003625937726 12 0.000370746297 -0.000008774048 0.000344909111 13 0.001064352391 -0.000251754098 -0.000279715582 14 0.003083175342 0.004030575340 0.000185852011 15 0.000275328781 -0.000114449146 0.000079682740 16 0.000041129154 -0.000032036470 0.000004154629 17 0.000240348023 0.000047667173 -0.000123385863 18 0.000044033030 0.000019534775 -0.000011061039 19 0.000276381214 -0.000152093675 -0.000245269082 20 0.000008108306 0.000001322716 -0.000008394083 21 0.000008317990 -0.000001431950 0.000015704885 22 -0.000000799487 -0.000002274719 0.000000647221 23 0.000017990265 -0.000011911496 0.000002726968 24 0.000063748276 -0.000023740153 -0.000031792585 25 0.000000198403 0.000000588470 -0.000000390205 26 0.000142861604 0.000123372808 -0.000063047812 27 0.000016360872 0.000029248326 0.000021855238 28 0.000163916275 -0.000038804272 -0.000055792105 29 -0.000002951340 0.000004157889 0.000004823368 30 0.000048754441 0.000005235006 -0.000027039802 31 0.000000720529 -0.000000715372 -0.000000564541 32 0.000005798731 -0.000004210179 -0.000002542191 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:00:24 2023 Module time: user time = 76.74 seconds = 1.28 minutes system time = 1.63 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 17360.27 seconds = 289.34 minutes system time = 368.34 seconds = 6.14 minutes total time = 1730 seconds = 28.83 minutes Psi4 stopped on: Monday, 04 September 2023 03:00PM Psi4 wall time for execution: 0:00:23.81 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.527091204907425, 0.8126551653195239, 0.7708884677159865, -6.9259699160107315, 0.9425683907496863, 1.6387491399680718, -7.673509612288371, -3.292883593429824, 0.22674014753049168, -8.729075342547807, -1.090294960213753, 1.350074183299037, -5.290371300199264, -3.391563218935694, -0.6413926798080413, -7.548646280891285, 2.5480447257521948, 2.7807933951549457, -1.3855708108600109, 2.735305551002783, -0.1589335731303257, -2.595230268598073, 2.5299215866517852, 1.324253811031012, -3.6648370927267986, -1.2515617606193246, -0.6987492876277712, -3.26847333220034, 4.252397226133718, 1.8844630759043863, -1.8206816594004527, -1.699167527881022, -0.32970352468597525, -4.473040554845035, -5.145430594593192, -1.3504814538296772, -10.283736567689811, -0.5047905400356496, 0.3620335528370125, -8.881404727060884, -4.946349679486295, 0.16317106169272802, 2.045211633817948, -2.3515602879037005, -1.4605242341935551, 3.5326683740832845, -4.199865280925568, -0.18561977391486123, 1.3494060316505883, 1.4112259068927924, -4.433447529510562, 3.062767708155446, 4.387453241152048, -2.6922974941383107, 3.057629437925097, 0.14536707165890414, -1.2127316047561876, 2.4502525388341114, 5.748873204224625, -4.105291520273278, 5.273335466813506, -3.6011343593958376, 1.53780095477987, 6.285898541529379, -5.05574556146075, 2.595014569641293, 5.808267547458641, -1.0591269427190906, 2.2472900157266196, 4.797178639335061, 0.747452280271575, 0.5356296116587324, 7.690372870115236, -0.7877418406155757, 2.5510068848934804, 1.7476950425975364, 2.0371086885526846, -2.650578098904277, 5.5113107828388745, 3.2937828278225583, 1.0253091000766907, 1.824421166382782, -2.815637473996945, -3.3400408205841177, 5.700153613859691, 6.835300453247329, -0.9156393773495057, 4.823527705401945, 4.982183319678426, -0.9513551930203125, 7.388997899599125, 3.4357455470003404, 1.4478526101350853, 3.049669711297654, -6.172131231560582, -0.5905447168333923], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:00:24 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.527091204907 0.812655165320 0.770888467716 12.000000000000 Gh(C) -6.925969916011 0.942568390750 1.638749139968 12.000000000000 Gh(C) -7.673509612288 -3.292883593430 0.226740147530 12.000000000000 Gh(N) -8.729075342548 -1.090294960214 1.350074183299 14.003074004430 Gh(C) -5.290371300199 -3.391563218936 -0.641392679808 12.000000000000 Gh(H) -7.548646280891 2.548044725752 2.780793395155 1.007825032230 Gh(H) -1.385570810860 2.735305551003 -0.158933573130 1.007825032230 Gh(N) -2.595230268598 2.529921586652 1.324253811031 14.003074004430 Gh(N) -3.664837092727 -1.251561760619 -0.698749287628 14.003074004430 Gh(H) -3.268473332200 4.252397226134 1.884463075904 1.007825032230 Gh(H) -1.820681659400 -1.699167527881 -0.329703524686 1.007825032230 Gh(H) -4.473040554845 -5.145430594593 -1.350481453830 1.007825032230 Gh(H) -10.283736567690 -0.504790540036 0.362033552837 1.007825032230 Gh(H) -8.881404727061 -4.946349679486 0.163171061693 1.007825032230 N 2.045211633818 -2.351560287904 -1.460524234194 14.003074004430 C 3.532668374083 -4.199865280926 -0.185619773915 12.000000000000 H 1.349406031651 1.411225906893 -4.433447529511 1.007825032230 C 3.062767708155 4.387453241152 -2.692297494138 12.000000000000 C 3.057629437925 0.145367071659 -1.212731604756 12.000000000000 H 2.450252538834 5.748873204225 -4.105291520273 1.007825032230 C 5.273335466814 -3.601134359396 1.537800954780 12.000000000000 H 6.285898541529 -5.055745561461 2.595014569641 1.007825032230 N 5.808267547459 -1.059126942719 2.247290015727 14.003074004430 C 4.797178639335 0.747452280272 0.535629611659 12.000000000000 H 7.690372870115 -0.787741840616 2.551006884893 1.007825032230 N 1.747695042598 2.037108688553 -2.650578098904 14.003074004430 N 5.511310782839 3.293782827823 1.025309100077 14.003074004430 H 1.824421166383 -2.815637473997 -3.340040820584 1.007825032230 H 5.700153613860 6.835300453247 -0.915639377350 1.007825032230 C 4.823527705402 4.982183319678 -0.951355193020 12.000000000000 H 7.388997899599 3.435745547000 1.447852610135 1.007825032230 H 3.049669711298 -6.172131231561 -0.590544716833 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02677 B = 0.00907 C = 0.00765 [cm^-1] Rotational constants: A = 802.44224 B = 271.81804 C = 229.27132 [MHz] Nuclear repulsion = 519.756704783068471 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661870 Total Blocks = 4774 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.940 GiB; user supplied 2.479 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2538 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8328 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.109 [GiB]. Minimum eigenvalue in the overlap matrix is 9.3672587581E-04. Reciprocal condition number of the overlap matrix is 1.6444956665E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.22742058683338 -4.52227e+02 0.00000e+00 @DF-RKS iter 1: -451.88344135882983 3.43979e-01 3.17402e-03 DIIS/ADIIS @DF-RKS iter 2: -451.67217608147593 2.11265e-01 3.88265e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40503415686680 -7.32858e-01 3.76134e-04 DIIS/ADIIS @DF-RKS iter 4: -452.41015917923056 -5.12502e-03 1.77755e-04 DIIS/ADIIS @DF-RKS iter 5: -452.41158124992364 -1.42207e-03 4.45465e-05 DIIS @DF-RKS iter 6: -452.41163501509095 -5.37652e-05 2.73450e-05 DIIS @DF-RKS iter 7: -452.41167402266467 -3.90076e-05 4.60934e-06 DIIS @DF-RKS iter 8: -452.41167495228910 -9.29624e-07 1.93304e-06 DIIS @DF-RKS iter 9: -452.41167512478410 -1.72495e-07 4.20160e-07 DIIS @DF-RKS iter 10: -452.41167513150549 -6.72139e-09 2.18084e-07 DIIS @DF-RKS iter 11: -452.41167513385403 -2.34854e-09 5.19763e-08 DIIS @DF-RKS iter 12: -452.41167513400592 -1.51886e-10 1.28441e-08 DIIS @DF-RKS iter 13: -452.41167513401234 -6.42331e-12 7.11301e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000118091 ; deviation = 1.181e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.343336 2A -14.341779 3A -14.341435 4A -14.341234 5A -10.229248 6A -10.226019 7A -10.207485 8A -10.206370 9A -10.206363 10A -10.205654 11A -0.980090 12A -0.927010 13A -0.922701 14A -0.873776 15A -0.760318 16A -0.706726 17A -0.692297 18A -0.636295 19A -0.559651 20A -0.551122 21A -0.525732 22A -0.513054 23A -0.480563 24A -0.477734 25A -0.450894 26A -0.440842 27A -0.422574 28A -0.409837 29A -0.363760 30A -0.362712 31A -0.353063 32A -0.342533 33A -0.291356 34A -0.262518 35A -0.180975 36A -0.133184 Virtual: 37A 0.006958 38A 0.036671 39A 0.047117 40A 0.055516 41A 0.061170 42A 0.080977 43A 0.094066 44A 0.101992 45A 0.116508 46A 0.119523 47A 0.123310 48A 0.128289 49A 0.141200 50A 0.159268 51A 0.178436 52A 0.186581 53A 0.202354 54A 0.220475 55A 0.226725 56A 0.232846 57A 0.240326 58A 0.267509 59A 0.286450 60A 0.293686 61A 0.302196 62A 0.306120 63A 0.332265 64A 0.340828 65A 0.374755 66A 0.384296 67A 0.397118 68A 0.403020 69A 0.409428 70A 0.419941 71A 0.435028 72A 0.439450 73A 0.458684 74A 0.461686 75A 0.473760 76A 0.476010 77A 0.490767 78A 0.495085 79A 0.508144 80A 0.510947 81A 0.521669 82A 0.534011 83A 0.541928 84A 0.552874 85A 0.555587 86A 0.557575 87A 0.575098 88A 0.579217 89A 0.587638 90A 0.589922 91A 0.616178 92A 0.623771 93A 0.629261 94A 0.637233 95A 0.649987 96A 0.653668 97A 0.665199 98A 0.671677 99A 0.677984 100A 0.686241 101A 0.697584 102A 0.715045 103A 0.722942 104A 0.730498 105A 0.750567 106A 0.755426 107A 0.760125 108A 0.766450 109A 0.772157 110A 0.797187 111A 0.803679 112A 0.811767 113A 0.837421 114A 0.848047 115A 0.860459 116A 0.865960 117A 0.891299 118A 0.898953 119A 0.918628 120A 0.932127 121A 0.943190 122A 0.963226 123A 0.969492 124A 0.987986 125A 0.994527 126A 1.004404 127A 1.012210 128A 1.016598 129A 1.030769 130A 1.036649 131A 1.046132 132A 1.051410 133A 1.060634 134A 1.071326 135A 1.082780 136A 1.089872 137A 1.132757 138A 1.144199 139A 1.145910 140A 1.172539 141A 1.267328 142A 1.274585 143A 1.317738 144A 1.330107 145A 1.332844 146A 1.392638 147A 1.411279 148A 1.412850 149A 1.421179 150A 1.426384 151A 1.434980 152A 1.448637 153A 1.494119 154A 1.498407 155A 1.539838 156A 1.562869 157A 1.568721 158A 1.570035 159A 1.583354 160A 1.600538 161A 1.615399 162A 1.618329 163A 1.626068 164A 1.628500 165A 1.635626 166A 1.651494 167A 1.662863 168A 1.675145 169A 1.681226 170A 1.696555 171A 1.706433 172A 1.710356 173A 1.727677 174A 1.736083 175A 1.743087 176A 1.754943 177A 1.767552 178A 1.773445 179A 1.777405 180A 1.791676 181A 1.807315 182A 1.825261 183A 1.834215 184A 1.839831 185A 1.853411 186A 1.863879 187A 1.892665 188A 1.914775 189A 1.932544 190A 1.943277 191A 1.946175 192A 1.952840 193A 1.959052 194A 1.965029 195A 1.971589 196A 1.979657 197A 1.995606 198A 2.001108 199A 2.012208 200A 2.039372 201A 2.040554 202A 2.054223 203A 2.066189 204A 2.082284 205A 2.094485 206A 2.099708 207A 2.109535 208A 2.113880 209A 2.131888 210A 2.139386 211A 2.148486 212A 2.166739 213A 2.175476 214A 2.192107 215A 2.208539 216A 2.225806 217A 2.232146 218A 2.246921 219A 2.258222 220A 2.270384 221A 2.289399 222A 2.306661 223A 2.320549 224A 2.348936 225A 2.356524 226A 2.362432 227A 2.374405 228A 2.387062 229A 2.395698 230A 2.400423 231A 2.408624 232A 2.423212 233A 2.434369 234A 2.446456 235A 2.456397 236A 2.468439 237A 2.506581 238A 2.518329 239A 2.531771 240A 2.538200 241A 2.546319 242A 2.570937 243A 2.582655 244A 2.600653 245A 2.609018 246A 2.623595 247A 2.631099 248A 2.639630 249A 2.670537 250A 2.676827 251A 2.696574 252A 2.719028 253A 2.727072 254A 2.752210 255A 2.760267 256A 2.786952 257A 2.792615 258A 2.847664 259A 2.871137 260A 2.884883 261A 2.898858 262A 2.906017 263A 2.927062 264A 2.942518 265A 2.955175 266A 2.966198 267A 3.002537 268A 3.017084 269A 3.078883 270A 3.094402 271A 3.190592 272A 3.226323 273A 3.236946 274A 3.308778 275A 3.363299 276A 3.382130 277A 3.385579 278A 3.605683 279A 3.622381 280A 3.638865 281A 3.675222 282A 3.697348 283A 3.724822 284A 3.735151 285A 3.808187 286A 3.874451 287A 3.897868 288A 4.045657 289A 4.094274 290A 4.168501 291A 4.305670 292A 4.341720 293A 4.428976 294A 4.474471 295A 4.644243 296A 4.762228 297A 4.790514 298A 4.837492 299A 5.160557 300A 5.448298 301A 5.533752 302A 5.706862 303A 5.774609 304A 5.863533 305A 5.971996 306A 6.004416 307A 18.104356 308A 18.147004 309A 18.601244 310A 18.704845 311A 25.240452 312A 25.316347 313A 25.355043 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41167513401234 => Energetics <= Nuclear Repulsion Energy = 519.7567047830684714 One-Electron Energy = -1642.9838948860945038 Two-Electron Energy = 722.0190375589824043 DFT Exchange-Correlation Energy = -51.1916256599687785 Empirical Dispersion Energy = -0.0118969300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4116751340123983 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.6679807 288.8092114 1.1412308 Dipole Y : -31.0083506 30.8100566 -0.1982939 Dipole Z : 29.6136356 -30.4720534 -0.8584178 Magnitude : 1.4417383 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:00:39 2023 Module time: user time = 156.47 seconds = 2.61 minutes system time = 3.08 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 17517.98 seconds = 291.97 minutes system time = 371.47 seconds = 6.19 minutes total time = 1745 seconds = 29.08 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:00:40 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.527091204907 0.812655165320 0.770888467716 12.000000000000 Gh(C) -6.925969916011 0.942568390750 1.638749139968 12.000000000000 Gh(C) -7.673509612288 -3.292883593430 0.226740147530 12.000000000000 Gh(N) -8.729075342548 -1.090294960214 1.350074183299 14.003074004430 Gh(C) -5.290371300199 -3.391563218936 -0.641392679808 12.000000000000 Gh(H) -7.548646280891 2.548044725752 2.780793395155 1.007825032230 Gh(H) -1.385570810860 2.735305551003 -0.158933573130 1.007825032230 Gh(N) -2.595230268598 2.529921586652 1.324253811031 14.003074004430 Gh(N) -3.664837092727 -1.251561760619 -0.698749287628 14.003074004430 Gh(H) -3.268473332200 4.252397226134 1.884463075904 1.007825032230 Gh(H) -1.820681659400 -1.699167527881 -0.329703524686 1.007825032230 Gh(H) -4.473040554845 -5.145430594593 -1.350481453830 1.007825032230 Gh(H) -10.283736567690 -0.504790540036 0.362033552837 1.007825032230 Gh(H) -8.881404727061 -4.946349679486 0.163171061693 1.007825032230 N 2.045211633818 -2.351560287904 -1.460524234194 14.003074004430 C 3.532668374083 -4.199865280926 -0.185619773915 12.000000000000 H 1.349406031651 1.411225906893 -4.433447529511 1.007825032230 C 3.062767708155 4.387453241152 -2.692297494138 12.000000000000 C 3.057629437925 0.145367071659 -1.212731604756 12.000000000000 H 2.450252538834 5.748873204225 -4.105291520273 1.007825032230 C 5.273335466814 -3.601134359396 1.537800954780 12.000000000000 H 6.285898541529 -5.055745561461 2.595014569641 1.007825032230 N 5.808267547459 -1.059126942719 2.247290015727 14.003074004430 C 4.797178639335 0.747452280272 0.535629611659 12.000000000000 H 7.690372870115 -0.787741840616 2.551006884893 1.007825032230 N 1.747695042598 2.037108688553 -2.650578098904 14.003074004430 N 5.511310782839 3.293782827823 1.025309100077 14.003074004430 H 1.824421166383 -2.815637473997 -3.340040820584 1.007825032230 H 5.700153613860 6.835300453247 -0.915639377350 1.007825032230 C 4.823527705402 4.982183319678 -0.951355193020 12.000000000000 H 7.388997899599 3.435745547000 1.447852610135 1.007825032230 H 3.049669711298 -6.172131231561 -0.590544716833 1.007825032230 Nuclear repulsion = 519.756704783068471 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661870 Total Blocks = 4774 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000089762632 0.000038893663 -0.000078930682 2 -0.000020908740 -0.000000380334 0.000026739000 3 -0.000018067001 -0.000004238120 0.000008986365 4 0.000004635002 -0.000000937112 -0.000001615561 5 -0.000041854286 0.000010557380 -0.000009702881 6 0.000001715973 0.000001367353 -0.000000579517 7 -0.000208833221 0.000305344547 0.000499565774 8 -0.000099632278 -0.000106083997 0.000169667098 9 -0.000196427489 0.000019846949 -0.000092977986 10 -0.000046480907 0.000003124648 0.000027889530 11 -0.000353033776 0.000046874678 0.000925977731 12 -0.000072328548 -0.000032694419 0.000013545114 13 -0.000000346922 -0.000000253937 0.000000069611 14 -0.000000145651 0.000000116502 -0.000000012871 15 0.000629601537 -0.000743360037 0.005560566618 16 0.004800566451 0.005219306966 0.004061001118 17 -0.000571708450 0.000098486348 0.000358049808 18 -0.006019534474 -0.000743147004 -0.007480977051 19 0.001952597779 -0.001493472592 0.000424888975 20 0.000723517277 -0.000855687301 0.000649098659 21 -0.005245419125 -0.001421285217 -0.004809950917 22 0.001109897936 -0.000925708873 0.000412540125 23 0.002749087220 0.003404600788 -0.001435655553 24 0.001757693152 0.000708034458 0.003956159894 25 -0.003557500012 -0.000344268872 0.000408308785 26 -0.001120951398 0.001591053306 -0.002631476098 27 -0.000336072515 -0.003366339722 -0.001479534201 28 -0.000515177157 -0.000773715980 -0.005087740097 29 -0.001305743523 -0.002794933342 -0.000732447731 30 0.008066933880 0.005252040595 0.007545093660 31 -0.001261503501 0.000447161913 -0.000042078919 32 -0.000711608750 -0.003592346637 -0.001139243524 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:00:48 2023 Module time: user time = 74.20 seconds = 1.24 minutes system time = 1.67 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 17592.52 seconds = 293.21 minutes system time = 373.15 seconds = 6.22 minutes total time = 1754 seconds = 29.23 minutes Psi4 stopped on: Monday, 04 September 2023 03:00PM Psi4 wall time for execution: 0:00:23.41 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.269527224633 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.283378238259 -0.013851013626 -8.691642271654 -0.013851013626 -8.691642271654 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.52709120 0.81265517 0.77088847 6.000000 12.000000 -6.92596992 0.94256839 1.63874914 6.000000 12.000000 -7.67350961 -3.29288359 0.22674015 7.000000 14.003074 -8.72907534 -1.09029496 1.35007418 6.000000 12.000000 -5.29037130 -3.39156322 -0.64139268 1.000000 1.007825 -7.54864628 2.54804473 2.78079340 1.000000 1.007825 -1.38557081 2.73530555 -0.15893357 7.000000 14.003074 -2.59523027 2.52992159 1.32425381 7.000000 14.003074 -3.66483709 -1.25156176 -0.69874929 1.000000 1.007825 -3.26847333 4.25239723 1.88446308 1.000000 1.007825 -1.82068166 -1.69916753 -0.32970352 1.000000 1.007825 -4.47304055 -5.14543059 -1.35048145 1.000000 1.007825 -10.28373657 -0.50479054 0.36203355 1.000000 1.007825 -8.88140473 -4.94634968 0.16317106 7.000000 14.003074 2.04521163 -2.35156029 -1.46052423 6.000000 12.000000 3.53266837 -4.19986528 -0.18561977 1.000000 1.007825 1.34940603 1.41122591 -4.43344753 6.000000 12.000000 3.06276771 4.38745324 -2.69229749 6.000000 12.000000 3.05762944 0.14536707 -1.21273160 1.000000 1.007825 2.45025254 5.74887320 -4.10529152 6.000000 12.000000 5.27333547 -3.60113436 1.53780095 1.000000 1.007825 6.28589854 -5.05574556 2.59501457 7.000000 14.003074 5.80826755 -1.05912694 2.24729002 6.000000 12.000000 4.79717864 0.74745228 0.53562961 1.000000 1.007825 7.69037287 -0.78774184 2.55100688 7.000000 14.003074 1.74769504 2.03710869 -2.65057810 7.000000 14.003074 5.51131078 3.29378283 1.02530910 1.000000 1.007825 1.82442117 -2.81563747 -3.34004082 1.000000 1.007825 5.70015361 6.83530045 -0.91563938 6.000000 12.000000 4.82352771 4.98218332 -0.95135519 1.000000 1.007825 7.38899790 3.43574555 1.44785261 1.000000 1.007825 3.04966971 -6.17213123 -0.59054472 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.527091 -2.395633 Y(1) = 0.812655 0.430039 Z(1) = 0.770888 0.407937 X(2) = -6.925970 -3.665065 Y(2) = 0.942568 0.498786 Z(2) = 1.638749 0.867189 X(3) = -7.673510 -4.060646 Y(3) = -3.292884 -1.742519 Z(3) = 0.226740 0.119986 X(4) = -8.729075 -4.619228 Y(4) = -1.090295 -0.576959 Z(4) = 1.350074 0.714428 X(5) = -5.290371 -2.799544 Y(5) = -3.391563 -1.794738 Z(5) = -0.641393 -0.339410 X(6) = -7.548646 -3.994572 Y(6) = 2.548045 1.348367 Z(6) = 2.780793 1.471532 X(7) = -1.385571 -0.733212 Y(7) = 2.735306 1.447461 Z(7) = -0.158934 -0.084104 X(8) = -2.595230 -1.373337 Y(8) = 2.529922 1.338777 Z(8) = 1.324254 0.700765 X(9) = -3.664837 -1.939348 Y(9) = -1.251562 -0.662298 Z(9) = -0.698749 -0.369762 X(10) = -3.268473 -1.729602 Y(10) = 4.252397 2.250272 Z(10) = 1.884463 0.997215 X(11) = -1.820682 -0.963463 Y(11) = -1.699168 -0.899161 Z(11) = -0.329704 -0.174472 X(12) = -4.473041 -2.367031 Y(12) = -5.145431 -2.722845 Z(12) = -1.350481 -0.714644 X(13) = -10.283737 -5.441919 Y(13) = -0.504791 -0.267124 Z(13) = 0.362034 0.191580 X(14) = -8.881405 -4.699837 Y(14) = -4.946350 -2.617496 Z(14) = 0.163171 0.086346 X(15) = 2.045212 1.082279 Y(15) = -2.351560 -1.244392 Z(15) = -1.460524 -0.772876 X(16) = 3.532668 1.869408 Y(16) = -4.199865 -2.222473 Z(16) = -0.185620 -0.098226 X(17) = 1.349406 0.714075 Y(17) = 1.411226 0.746789 Z(17) = -4.433448 -2.346079 X(18) = 3.062768 1.620747 Y(18) = 4.387453 2.321740 Z(18) = -2.692297 -1.424702 X(19) = 3.057629 1.618028 Y(19) = 0.145367 0.076925 Z(19) = -1.212732 -0.641750 X(20) = 2.450253 1.296618 Y(20) = 5.748873 3.042173 Z(20) = -4.105292 -2.172427 X(21) = 5.273335 2.790529 Y(21) = -3.601134 -1.905638 Z(21) = 1.537801 0.813769 X(22) = 6.285899 3.326354 Y(22) = -5.055746 -2.675385 Z(22) = 2.595015 1.373223 X(23) = 5.808268 3.073603 Y(23) = -1.059127 -0.560466 Z(23) = 2.247290 1.189215 X(24) = 4.797179 2.538558 Y(24) = 0.747452 0.395535 Z(24) = 0.535630 0.283443 X(25) = 7.690373 4.069570 Y(25) = -0.787742 -0.416855 Z(25) = 2.551007 1.349935 X(26) = 1.747695 0.924840 Y(26) = 2.037109 1.077991 Z(26) = -2.650578 -1.402626 X(27) = 5.511311 2.916460 Y(27) = 3.293783 1.742995 Z(27) = 1.025309 0.542570 X(28) = 1.824421 0.965442 Y(28) = -2.815637 -1.489971 Z(28) = -3.340041 -1.767473 X(29) = 5.700154 3.016391 Y(29) = 6.835300 3.617085 Z(29) = -0.915639 -0.484535 X(30) = 4.823528 2.552501 Y(30) = 4.982183 2.636458 Z(30) = -0.951355 -0.503435 X(31) = 7.388998 3.910089 Y(31) = 3.435746 1.818118 Z(31) = 1.447853 0.766171 X(32) = 3.049670 1.613816 Y(32) = -6.172131 -3.266151 Z(32) = -0.590545 -0.312503 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.39563 -0.02256 -0.00164 -2.39727 Y(1) 0.43004 0.00673 -0.00135 0.42869 Z(1) 0.40794 0.01584 -0.00058 0.40736 X(2) -3.66507 0.01152 -0.00016 -3.66522 Y(2) 0.49879 0.00405 -0.00100 0.49778 Z(2) 0.86719 -0.00301 0.00064 0.86783 X(3) -4.06065 0.04332 -0.00282 -4.06346 Y(3) -1.74252 0.04443 0.00008 -1.74244 Z(3) 0.11999 -0.00178 0.00181 0.12179 X(4) -4.61923 0.00707 -0.00235 -4.62157 Y(4) -0.57696 0.00281 -0.00165 -0.57861 Z(4) 0.71443 0.00580 -0.00009 0.71433 X(5) -2.79954 -0.00327 -0.00332 -2.80287 Y(5) -1.79474 0.01537 -0.00065 -1.79539 Z(5) -0.33941 0.00405 0.00079 -0.33862 X(6) -3.99457 0.00229 -0.00246 -3.99703 Y(6) 1.34837 -0.01016 0.00147 1.34984 Z(6) 1.47153 -0.00653 -0.00032 1.47122 X(7) -0.73321 0.02141 -0.00831 -0.74152 Y(7) 1.44746 0.00744 0.00790 1.45536 Z(7) -0.08410 -0.03180 -0.00808 -0.09219 X(8) -1.37334 -0.04007 -0.00378 -1.37711 Y(8) 1.33878 0.03641 -0.00136 1.33742 Z(8) 0.70076 0.04345 0.00119 0.70196 X(9) -1.93935 -0.02406 -0.00376 -1.94311 Y(9) -0.66230 -0.03487 -0.00176 -0.66406 Z(9) -0.36976 -0.01288 -0.00060 -0.37036 X(10) -1.72960 0.01486 0.00058 -1.72902 Y(10) 2.25027 -0.03548 -0.00652 2.24375 Z(10) 0.99721 -0.00373 0.01145 1.00866 X(11) -0.96346 0.00667 -0.00167 -0.96513 Y(11) -0.89916 -0.00017 -0.00111 -0.90027 Z(11) -0.17447 0.00096 0.00019 -0.17428 X(12) -2.36703 0.00024 -0.00372 -2.37075 Y(12) -2.72284 -0.00501 0.00044 -2.72240 Z(12) -0.71464 -0.00103 -0.00029 -0.71493 X(13) -5.44192 -0.00894 0.00066 -5.44126 Y(13) -0.26712 0.00070 0.00179 -0.26533 Z(13) 0.19158 -0.00555 -0.00399 0.18759 X(14) -4.69984 -0.02875 -0.00144 -4.70127 Y(14) -2.61750 -0.03580 0.00011 -2.61738 Z(14) 0.08635 -0.00015 0.00327 0.08961 X(15) 1.08228 -0.01332 0.00289 1.08517 Y(15) -1.24439 0.00174 0.00021 -1.24419 Z(15) -0.77288 -0.04870 -0.00247 -0.77535 X(16) 1.86941 -0.02666 -0.00144 1.86797 Y(16) -2.22247 -0.05730 -0.00133 -2.22380 Z(16) -0.09823 -0.02219 -0.00077 -0.09900 X(17) 0.71407 0.00231 0.00681 0.72088 Y(17) 0.74679 -0.00252 -0.00006 0.74673 Z(17) -2.34608 -0.00814 -0.00288 -2.34896 X(18) 1.62075 0.06180 0.00363 1.62438 Y(18) 2.32174 0.02597 0.00119 2.32293 Z(18) -1.42470 0.05835 0.00282 -1.42189 X(19) 1.61803 0.00974 0.00444 1.62246 Y(19) 0.07692 0.01418 0.00072 0.07764 Z(19) -0.64175 0.00804 0.00001 -0.64174 X(20) 1.29662 -0.00523 -0.00015 1.29647 Y(20) 3.04217 0.00562 0.00180 3.04398 Z(20) -2.17243 -0.00623 0.00150 -2.17093 X(21) 2.79053 0.03869 0.00264 2.79317 Y(21) -1.90564 0.01599 0.00168 -1.90396 Z(21) 0.81377 0.03889 0.00436 0.81813 X(22) 3.32635 -0.00978 -0.00434 3.32202 Y(22) -2.67539 0.00820 0.00061 -2.67478 Z(22) 1.37322 -0.00418 0.00531 1.37854 X(23) 3.07360 -0.02207 0.00150 3.07510 Y(23) -0.56047 -0.02626 0.00093 -0.55954 Z(23) 1.18921 -0.00191 -0.00258 1.18663 X(24) 2.53856 -0.01360 0.00297 2.54152 Y(24) 0.39553 -0.00572 -0.00013 0.39541 Z(24) 0.28344 -0.02053 -0.00142 0.28202 X(25) 4.06957 0.02671 0.00487 4.07444 Y(25) -0.41686 0.00331 -0.00152 -0.41837 Z(25) 1.34993 0.00000 -0.00708 1.34285 X(26) 0.92484 0.00045 0.00222 0.92706 Y(26) 1.07799 -0.01187 -0.00073 1.07726 Z(26) -1.40263 0.00537 -0.00194 -1.40457 X(27) 2.91646 0.00770 0.00196 2.91842 Y(27) 1.74299 0.02538 -0.00111 1.74188 Z(27) 0.54257 -0.00112 -0.00050 0.54207 X(28) 0.96544 0.00870 0.00875 0.97419 Y(28) -1.48997 0.00563 -0.00074 -1.49071 Z(28) -1.76747 0.03339 -0.00252 -1.76999 X(29) 3.01639 0.01085 -0.00243 3.01396 Y(29) 3.61709 0.02262 0.00304 3.62012 Z(29) -0.48454 0.00534 0.00355 -0.48098 X(30) 2.55250 -0.06990 -0.00200 2.55051 Y(30) 2.63646 -0.04942 -0.00088 2.63558 Z(30) -0.50344 -0.05223 -0.00075 -0.50418 X(31) 3.91009 0.00799 0.00316 3.91325 Y(31) 1.81812 -0.00243 -0.00099 1.81712 Z(31) 0.76617 0.00298 -0.00467 0.76150 X(32) 1.61382 0.00577 -0.00145 1.61237 Y(32) -3.26615 0.03054 0.00106 -3.26509 Z(32) -0.31250 0.00920 0.00463 -0.30788 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 20 -773.28337824 -1.43e-04 8.48e-03 2.85e-03 o 2.16e-02 6.05e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3972733874 0.4286912998 0.4073585679 C -3.6652214808 0.4977828792 0.8678273845 C -4.0634625202 -1.7424408052 0.1217915577 N -4.6215742426 -0.5786070883 0.7143337974 C -2.8028651715 -1.7953926446 -0.3386196829 H -3.9970314468 1.3498391658 1.4712150217 H -0.7415241676 1.4553631402 -0.0921889083 N -1.3771121065 1.3374208388 0.7019561590 N -1.9431076814 -0.6640595279 -0.3703574674 H -1.7290205493 2.2437483357 1.0086606313 H -0.9651348235 -0.9002695027 -0.1742809500 H -2.3707494805 -2.7224000004 -0.7149342601 H -5.4412595908 -0.2653338036 0.1875885705 H -4.7012737295 -2.6173829760 0.0896117013 N 1.0851732353 -1.2441853694 -0.7753451816 C 1.8679717641 -2.2238035009 -0.0989990816 H 0.7208826921 0.7467323842 -2.3489578968 C 1.6243764078 2.3229272166 -1.4218873889 C 1.6224632378 0.0776424464 -0.6417399963 H 1.2964650697 3.0439760413 -2.1709298322 C 2.7931672079 -1.9039590856 0.8181265950 H 3.3220182980 -2.6747778722 1.3785354511 N 3.0750985786 -0.5595376091 1.1866310988 C 2.5415246289 0.3954082033 0.2820237754 H 4.0744356530 -0.4183716483 1.3428509850 N 0.9270571055 1.0772645168 -1.4045680173 N 2.9184209764 1.7418819191 0.5420700602 H 0.9741885566 -1.4907132278 -1.7699894962 H 3.0139579965 3.6201204748 -0.4809830451 C 2.5505050648 2.6355787530 -0.5041846341 H 3.9132533177 1.8171241406 0.7615023367 H 1.6123660638 -3.2650947054 -0.3078774988 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.397273387449 0.428691299767 0.407358567931 C -3.665221480763 0.497782879167 0.867827384468 C -4.063462520221 -1.742440805162 0.121791557750 N -4.621574242592 -0.578607088324 0.714333797406 C -2.802865171542 -1.795392644599 -0.338619682894 H -3.997031446845 1.349839165839 1.471215021667 H -0.741524167550 1.455363140156 -0.092188908271 N -1.377112106468 1.337420838784 0.701956159023 N -1.943107681412 -0.664059527902 -0.370357467419 H -1.729020549331 2.243748335665 1.008660631288 H -0.965134823481 -0.900269502689 -0.174280949966 H -2.370749480458 -2.722400000379 -0.714934260131 H -5.441259590764 -0.265333803608 0.187588570493 H -4.701273729456 -2.617382975973 0.089611701329 N 1.085173235273 -1.244185369389 -0.775345181615 C 1.867971764134 -2.223803500925 -0.098999081596 H 0.720882692141 0.746732384180 -2.348957896799 C 1.624376407786 2.322927216572 -1.421887388899 C 1.622463237758 0.077642446396 -0.641739996291 H 1.296465069694 3.043976041319 -2.170929832161 C 2.793167207914 -1.903959085628 0.818126595022 H 3.322018297965 -2.674777872226 1.378535451079 N 3.075098578562 -0.559537609094 1.186631098811 C 2.541524628947 0.395408203303 0.282023775421 H 4.074435652991 -0.418371648310 1.342850985039 N 0.927057105456 1.077264516832 -1.404568017253 N 2.918420976353 1.741881919052 0.542070060202 H 0.974188556649 -1.490713227761 -1.769989496222 H 3.013957996473 3.620120474752 -0.480983045111 C 2.550505064813 2.635578753041 -0.504184634117 H 3.913253317740 1.817124140592 0.761502336669 H 1.612366063804 -3.265094705440 -0.307877498829 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.5301901501271375, 0.8101091489268282, 0.7697961282479212, -6.9262647877868515, 0.9406733115670924, 1.6399560808163507, -7.678831284280255, -3.292735911577467, 0.23015268853978582, -8.733509586969431, -1.0934089311814663, 1.3498952392562407, -5.296647540799062, -3.3928003859531377, -0.6398984613591683, -7.5532947493794635, 2.550826336852716, 2.780193462610224, -1.401277592078263, 2.7502377479814326, -0.17421178843685234, -2.6023647252763045, 2.527359099781277, 1.3265048926321898, -3.671941350142543, -1.254890638735317, -0.699874181940786, -3.2673753035233273, 4.240069848859121, 1.906092346665245, -1.823840490520341, -1.7012627991847045, -0.32934326432127675, -4.480067230137083, -5.1445904046620665, -1.3510299493539848, -10.282490404065497, -0.5014082206444083, 0.3544910224982982, -8.884119789480913, -4.946136990024321, 0.16934157314755652], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:00:48 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.530190150127 0.810109148927 0.769796128248 12.000000000000 C -6.926264787787 0.940673311567 1.639956080816 12.000000000000 C -7.678831284280 -3.292735911577 0.230152688540 12.000000000000 N -8.733509586969 -1.093408931181 1.349895239256 14.003074004430 C -5.296647540799 -3.392800385953 -0.639898461359 12.000000000000 H -7.553294749379 2.550826336853 2.780193462610 1.007825032230 H -1.401277592078 2.750237747981 -0.174211788437 1.007825032230 N -2.602364725276 2.527359099781 1.326504892632 14.003074004430 N -3.671941350143 -1.254890638735 -0.699874181941 14.003074004430 H -3.267375303523 4.240069848859 1.906092346665 1.007825032230 H -1.823840490520 -1.701262799185 -0.329343264321 1.007825032230 H -4.480067230137 -5.144590404662 -1.351029949354 1.007825032230 H -10.282490404065 -0.501408220644 0.354491022498 1.007825032230 H -8.884119789481 -4.946136990024 0.169341573148 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12294 B = 0.01654 C = 0.01468 [cm^-1] Rotational constants: A = 3685.59127 B = 495.74422 C = 440.17186 [MHz] Nuclear repulsion = 295.435707700238481 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295583 Total Blocks = 2208 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4787 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0176 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.913 [GiB]. Minimum eigenvalue in the overlap matrix is 1.3889075603E-03. Reciprocal condition number of the overlap matrix is 2.4824707770E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.51171054592112 -3.20512e+02 0.00000e+00 @DF-RKS iter 1: -320.40952479865615 1.02186e-01 7.03251e-03 DIIS/ADIIS @DF-RKS iter 2: -320.23694461147142 1.72580e-01 8.44789e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85749724195335 -6.20553e-01 8.13453e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85993394075319 -2.43670e-03 5.99964e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86289702072571 -2.96308e-03 1.69887e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86313048512960 -2.33464e-04 6.78598e-05 DIIS @DF-RKS iter 7: -320.86316858697444 -3.81018e-05 4.74228e-06 DIIS @DF-RKS iter 8: -320.86316872309038 -1.36116e-07 2.80120e-06 DIIS @DF-RKS iter 9: -320.86316878708556 -6.39952e-08 6.08908e-07 DIIS @DF-RKS iter 10: -320.86316878989624 -2.81068e-09 1.26912e-07 DIIS @DF-RKS iter 11: -320.86316879001100 -1.14767e-10 6.33173e-08 DIIS @DF-RKS iter 12: -320.86316879004380 -3.27987e-11 1.67369e-08 DIIS @DF-RKS iter 13: -320.86316879004602 -2.21689e-12 7.76231e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000007245 ; deviation = 7.245e-07 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338192 2A -14.336227 3A -14.320497 4A -10.237688 5A -10.200454 6A -10.194217 7A -10.179598 8A -0.960262 9A -0.900177 10A -0.871746 11A -0.734287 12A -0.681166 13A -0.612152 14A -0.535778 15A -0.515634 16A -0.508548 17A -0.468613 18A -0.450133 19A -0.425572 20A -0.403920 21A -0.382598 22A -0.361602 23A -0.313942 24A -0.281417 25A -0.221352 26A -0.144812 Virtual: 27A 0.026337 28A 0.049311 29A 0.062603 30A 0.086546 31A 0.101132 32A 0.110071 33A 0.114647 34A 0.142803 35A 0.146256 36A 0.208537 37A 0.240549 38A 0.266394 39A 0.324271 40A 0.341961 41A 0.406573 42A 0.423933 43A 0.442145 44A 0.473335 45A 0.484151 46A 0.490935 47A 0.523312 48A 0.530934 49A 0.541468 50A 0.567936 51A 0.585522 52A 0.598843 53A 0.604534 54A 0.616761 55A 0.627938 56A 0.653668 57A 0.668043 58A 0.692041 59A 0.704051 60A 0.762389 61A 0.773826 62A 0.796667 63A 0.825312 64A 0.828620 65A 0.848190 66A 0.878935 67A 0.899484 68A 0.908631 69A 0.953499 70A 0.975455 71A 1.015938 72A 1.027167 73A 1.034580 74A 1.057589 75A 1.073213 76A 1.132838 77A 1.158796 78A 1.234874 79A 1.291508 80A 1.319968 81A 1.354424 82A 1.393896 83A 1.432861 84A 1.453029 85A 1.458679 86A 1.497254 87A 1.531264 88A 1.550591 89A 1.570007 90A 1.583106 91A 1.606018 92A 1.629526 93A 1.656752 94A 1.660919 95A 1.703756 96A 1.729066 97A 1.745150 98A 1.752721 99A 1.798848 100A 1.811438 101A 1.836085 102A 1.870136 103A 1.932337 104A 1.941327 105A 1.974440 106A 1.999701 107A 2.013689 108A 2.030046 109A 2.052109 110A 2.082672 111A 2.088383 112A 2.134333 113A 2.167344 114A 2.229095 115A 2.308975 116A 2.367950 117A 2.399531 118A 2.435828 119A 2.503178 120A 2.526413 121A 2.571186 122A 2.584655 123A 2.605673 124A 2.631748 125A 2.689815 126A 2.707331 127A 2.773002 128A 2.826011 129A 2.845727 130A 2.932935 131A 2.969468 132A 3.148513 133A 3.374933 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86316879004602 => Energetics <= Nuclear Repulsion Energy = 295.4357077002384813 One-Electron Energy = -1019.1925176919762634 Two-Electron Energy = 439.3989153566466825 DFT Exchange-Correlation Energy = -36.4977371249549449 Empirical Dispersion Energy = -0.0075370300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8631687900460179 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.7831435 -289.3387778 0.4443657 Dipole Y : 31.5507480 -31.1073708 0.4433772 Dipole Z : -29.6146182 29.1912537 -0.4233645 Magnitude : 0.7571537 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:00:52 2023 Module time: user time = 39.26 seconds = 0.65 minutes system time = 0.43 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 17636.88 seconds = 293.95 minutes system time = 373.75 seconds = 6.23 minutes total time = 1758 seconds = 29.30 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:00:52 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.530190150127 0.810109148927 0.769796128248 12.000000000000 C -6.926264787787 0.940673311567 1.639956080816 12.000000000000 C -7.678831284280 -3.292735911577 0.230152688540 12.000000000000 N -8.733509586969 -1.093408931181 1.349895239256 14.003074004430 C -5.296647540799 -3.392800385953 -0.639898461359 12.000000000000 H -7.553294749379 2.550826336853 2.780193462610 1.007825032230 H -1.401277592078 2.750237747981 -0.174211788437 1.007825032230 N -2.602364725276 2.527359099781 1.326504892632 14.003074004430 N -3.671941350143 -1.254890638735 -0.699874181941 14.003074004430 H -3.267375303523 4.240069848859 1.906092346665 1.007825032230 H -1.823840490520 -1.701262799185 -0.329343264321 1.007825032230 H -4.480067230137 -5.144590404662 -1.351029949354 1.007825032230 H -10.282490404065 -0.501408220644 0.354491022498 1.007825032230 H -8.884119789481 -4.946136990024 0.169341573148 1.007825032230 Nuclear repulsion = 295.435707700238481 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295583 Total Blocks = 2208 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.006424845070 0.001349317289 -0.002200226962 2 0.000344265193 0.000895142634 0.000007016688 3 -0.007127135211 -0.005688141230 0.000552613028 4 -0.002562448856 -0.004098914638 -0.000570168801 5 0.002309445616 0.002980081338 -0.000116529459 6 -0.000768828424 0.002121080056 0.002218266171 7 0.003896253091 -0.003068224400 -0.001079489879 8 -0.005475737215 -0.002527441235 -0.000405717254 9 -0.004542926430 0.002088731895 0.003657856361 10 -0.001546745541 0.001401419761 0.000552216686 11 0.004441300222 -0.000619265258 -0.002753586973 12 0.000275587291 0.000515216827 0.000396803412 13 0.000819257288 0.000064210863 -0.000531013818 14 0.003516229869 0.004594294630 0.000279598633 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:00:53 2023 Module time: user time = 14.66 seconds = 0.24 minutes system time = 0.30 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 17651.97 seconds = 294.20 minutes system time = 374.07 seconds = 6.23 minutes total time = 1759 seconds = 29.32 minutes Psi4 stopped on: Monday, 04 September 2023 03:00PM Psi4 wall time for execution: 0:00:05.11 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0506802133426634, -2.3511695974476883, -1.4651900459458649, 3.529955044301573, -4.202379573582888, -0.187081150887364, 1.362270856728913, 1.4111196951094722, -4.438887105180978, 3.069626535370032, 4.389696248693374, -2.686977746260773, 3.0660111679857116, 0.1467229593994764, -1.2127128367414415, 2.449963912943557, 5.752281050549048, -4.10246282037104, 5.278321045566304, -3.5979612259144877, 1.5460352005458706, 6.277704766912663, -5.05459762494281, 2.605054456774618, 5.811094122266274, -1.057372838081902, 2.2424077887035434, 4.802785489815275, 0.7472132120022538, 0.5329476964134807, 7.699567499954543, -0.7906078339615693, 2.5376205890240473, 1.751884031970592, 2.035734901485628, -2.6542488771861086, 5.515016364098231, 3.291679769894833, 1.0243639545924412, 1.840949566621392, -2.817039732066364, -3.344795392795861, 5.695555166968153, 6.8410362384434755, -0.9089262262490102, 4.819756054089431, 4.98052202532261, -0.9527708751453072, 7.394977030068167, 3.4338669616772135, 1.4390308602003854, 3.046930274572766, -6.1701347669630975, -0.5818041529785523], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:00:53 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.050680213343 -2.351169597448 -1.465190045946 14.003074004430 C 3.529955044302 -4.202379573583 -0.187081150887 12.000000000000 H 1.362270856729 1.411119695109 -4.438887105181 1.007825032230 C 3.069626535370 4.389696248693 -2.686977746261 12.000000000000 C 3.066011167986 0.146722959399 -1.212712836741 12.000000000000 H 2.449963912944 5.752281050549 -4.102462820371 1.007825032230 C 5.278321045566 -3.597961225914 1.546035200546 12.000000000000 H 6.277704766913 -5.054597624943 2.605054456775 1.007825032230 N 5.811094122266 -1.057372838082 2.242407788704 14.003074004430 C 4.802785489815 0.747213212002 0.532947696413 12.000000000000 H 7.699567499955 -0.790607833962 2.537620589024 1.007825032230 N 1.751884031971 2.035734901486 -2.654248877186 14.003074004430 N 5.515016364098 3.291679769895 1.024363954592 14.003074004430 H 1.840949566621 -2.817039732066 -3.344795392796 1.007825032230 H 5.695555166968 6.841036238443 -0.908926226249 1.007825032230 C 4.819756054089 4.980522025323 -0.952770875145 12.000000000000 H 7.394977030068 3.433866961677 1.439030860200 1.007825032230 H 3.046930274573 -6.170134766963 -0.581804152979 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03460 B = 0.02105 C = 0.01525 [cm^-1] Rotational constants: A = 1037.23355 B = 631.10221 C = 457.27253 [MHz] Nuclear repulsion = 519.845299416148009 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375883 Total Blocks = 2758 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.169 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4268 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6235 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.419 [GiB]. Minimum eigenvalue in the overlap matrix is 9.6241007951E-04. Reciprocal condition number of the overlap matrix is 1.7141580743E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.23009992034753 -4.52230e+02 0.00000e+00 @DF-RKS iter 1: -451.87967896270044 3.50421e-01 5.51960e-03 DIIS/ADIIS @DF-RKS iter 2: -451.68910955067793 1.90569e-01 6.65392e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40029676000773 -7.11187e-01 6.32757e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40520290595219 -4.90615e-03 2.93031e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40649399072038 -1.29108e-03 7.59058e-05 DIIS @DF-RKS iter 6: -452.40656015562496 -6.61649e-05 3.66263e-05 DIIS @DF-RKS iter 7: -452.40658193125898 -2.17756e-05 9.95305e-06 DIIS @DF-RKS iter 8: -452.40658355057496 -1.61932e-06 3.18878e-06 DIIS @DF-RKS iter 9: -452.40658370971812 -1.59143e-07 6.80734e-07 DIIS @DF-RKS iter 10: -452.40658371692820 -7.21008e-09 2.60437e-07 DIIS @DF-RKS iter 11: -452.40658371782945 -9.01252e-10 1.59230e-07 DIIS @DF-RKS iter 12: -452.40658371826049 -4.31044e-10 2.67326e-08 DIIS @DF-RKS iter 13: -452.40658371827158 -1.10845e-11 1.26125e-08 DIIS @DF-RKS iter 14: -452.40658371827379 -2.21689e-12 4.96246e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999519976 ; deviation = -4.800e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339457 2A -14.338696 3A -14.338638 4A -14.337391 5A -10.226318 6A -10.223976 7A -10.205556 8A -10.204655 9A -10.204632 10A -10.203874 11A -0.977864 12A -0.924377 13A -0.920270 14A -0.871017 15A -0.758425 16A -0.704659 17A -0.690361 18A -0.634042 19A -0.557348 20A -0.548884 21A -0.523495 22A -0.510478 23A -0.478864 24A -0.474958 25A -0.448264 26A -0.439195 27A -0.420622 28A -0.408095 29A -0.361633 30A -0.360364 31A -0.350417 32A -0.339965 33A -0.288872 34A -0.260905 35A -0.178786 36A -0.130104 Virtual: 37A 0.008925 38A 0.041081 39A 0.049665 40A 0.057317 41A 0.064090 42A 0.095409 43A 0.106229 44A 0.121108 45A 0.124153 46A 0.128285 47A 0.160307 48A 0.180086 49A 0.222409 50A 0.230175 51A 0.237121 52A 0.294718 53A 0.296288 54A 0.333905 55A 0.374233 56A 0.397165 57A 0.421609 58A 0.434843 59A 0.462359 60A 0.462817 61A 0.464414 62A 0.481544 63A 0.489400 64A 0.492009 65A 0.510180 66A 0.544660 67A 0.550910 68A 0.560155 69A 0.564054 70A 0.577431 71A 0.579478 72A 0.584870 73A 0.598217 74A 0.629758 75A 0.639185 76A 0.642360 77A 0.653741 78A 0.670222 79A 0.675892 80A 0.693726 81A 0.736296 82A 0.738849 83A 0.761055 84A 0.767536 85A 0.773159 86A 0.824968 87A 0.838444 88A 0.851496 89A 0.887632 90A 0.892006 91A 0.934511 92A 0.945873 93A 0.973955 94A 0.982692 95A 1.007735 96A 1.014275 97A 1.028597 98A 1.030947 99A 1.040037 100A 1.053724 101A 1.061259 102A 1.077908 103A 1.123615 104A 1.144552 105A 1.171818 106A 1.257221 107A 1.272474 108A 1.323925 109A 1.331002 110A 1.345224 111A 1.402796 112A 1.413054 113A 1.416059 114A 1.425354 115A 1.447865 116A 1.493493 117A 1.502441 118A 1.541966 119A 1.564624 120A 1.567479 121A 1.579169 122A 1.582260 123A 1.617697 124A 1.628430 125A 1.630476 126A 1.631147 127A 1.632593 128A 1.659914 129A 1.684291 130A 1.697784 131A 1.711433 132A 1.738544 133A 1.766328 134A 1.775857 135A 1.826341 136A 1.830090 137A 1.842440 138A 1.845223 139A 1.912611 140A 1.934096 141A 1.944202 142A 1.958846 143A 1.974930 144A 1.977065 145A 1.990425 146A 2.030964 147A 2.058505 148A 2.061453 149A 2.091662 150A 2.115304 151A 2.128928 152A 2.175742 153A 2.205282 154A 2.224953 155A 2.264686 156A 2.350640 157A 2.372296 158A 2.379566 159A 2.409839 160A 2.431521 161A 2.441593 162A 2.460800 163A 2.528194 164A 2.539978 165A 2.548911 166A 2.593150 167A 2.615164 168A 2.622297 169A 2.687399 170A 2.712607 171A 2.719387 172A 2.755076 173A 2.870941 174A 2.901109 175A 2.904449 176A 2.921469 177A 2.943326 178A 2.997017 179A 3.363051 180A 3.383102 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40658371827379 => Energetics <= Nuclear Repulsion Energy = 519.8452994161480092 One-Electron Energy = -1643.3136166954118380 Two-Electron Energy = 722.2754215939052074 DFT Exchange-Correlation Energy = -51.2017886629151775 Empirical Dispersion Energy = -0.0118993700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4065837182737937 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -288.0771821 289.0673742 0.9901922 Dipole Y : -31.0204186 30.8209115 -0.1995071 Dipole Z : 29.6655823 -30.5271983 -0.8616161 Magnitude : 1.3276543 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:00:59 2023 Module time: user time = 61.47 seconds = 1.02 minutes system time = 0.80 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 17714.52 seconds = 295.24 minutes system time = 374.90 seconds = 6.25 minutes total time = 1765 seconds = 29.42 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:00:59 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.050680213343 -2.351169597448 -1.465190045946 14.003074004430 C 3.529955044302 -4.202379573583 -0.187081150887 12.000000000000 H 1.362270856729 1.411119695109 -4.438887105181 1.007825032230 C 3.069626535370 4.389696248693 -2.686977746261 12.000000000000 C 3.066011167986 0.146722959399 -1.212712836741 12.000000000000 H 2.449963912944 5.752281050549 -4.102462820371 1.007825032230 C 5.278321045566 -3.597961225914 1.546035200546 12.000000000000 H 6.277704766913 -5.054597624943 2.605054456775 1.007825032230 N 5.811094122266 -1.057372838082 2.242407788704 14.003074004430 C 4.802785489815 0.747213212002 0.532947696413 12.000000000000 H 7.699567499955 -0.790607833962 2.537620589024 1.007825032230 N 1.751884031971 2.035734901486 -2.654248877186 14.003074004430 N 5.515016364098 3.291679769895 1.024363954592 14.003074004430 H 1.840949566621 -2.817039732066 -3.344795392796 1.007825032230 H 5.695555166968 6.841036238443 -0.908926226249 1.007825032230 C 4.819756054089 4.980522025323 -0.952770875145 12.000000000000 H 7.394977030068 3.433866961677 1.439030860200 1.007825032230 H 3.046930274573 -6.170134766963 -0.581804152979 1.007825032230 Nuclear repulsion = 519.845299416148009 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375883 Total Blocks = 2758 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000090420572 -0.000010975212 0.005616476716 2 -0.000933345162 0.000484316474 -0.001674077309 3 -0.001154077170 0.000249335678 0.001021226709 4 0.001267496983 0.001480521893 -0.000987109675 5 0.005649427991 -0.000282398218 0.002402730200 6 -0.000054286402 -0.000056521639 -0.000473041525 7 0.001935707515 0.001286037394 0.002185323444 8 0.000147973575 -0.000263181514 -0.000651693209 9 -0.001120003960 0.003110155507 -0.004327864502 10 0.001487185515 0.000331271687 0.004078650779 11 -0.002037239225 -0.000454081535 0.000564698627 12 -0.003172451019 0.000343520896 -0.002660871590 13 -0.000894218198 -0.004780606867 -0.001866977946 14 -0.000882738827 -0.000932354198 -0.004225065017 15 -0.000283489788 -0.000766147711 -0.000578279299 16 0.001502201739 0.001254514780 0.001886160562 17 -0.001235528691 0.000424366387 0.000215335460 18 -0.000120610326 -0.001446497122 -0.000531474765 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:01:02 2023 Module time: user time = 23.88 seconds = 0.40 minutes system time = 0.50 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 17738.73 seconds = 295.65 minutes system time = 375.42 seconds = 6.26 minutes total time = 1768 seconds = 29.47 minutes Psi4 stopped on: Monday, 04 September 2023 03:01PM Psi4 wall time for execution: 0:00:08.21 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.5301901501271375, 0.8101091489268282, 0.7697961282479212, -6.9262647877868515, 0.9406733115670924, 1.6399560808163507, -7.678831284280255, -3.292735911577467, 0.23015268853978582, -8.733509586969431, -1.0934089311814663, 1.3498952392562407, -5.296647540799062, -3.3928003859531377, -0.6398984613591683, -7.5532947493794635, 2.550826336852716, 2.780193462610224, -1.401277592078263, 2.7502377479814326, -0.17421178843685234, -2.6023647252763045, 2.527359099781277, 1.3265048926321898, -3.671941350142543, -1.254890638735317, -0.699874181940786, -3.2673753035233273, 4.240069848859121, 1.906092346665245, -1.823840490520341, -1.7012627991847045, -0.32934326432127675, -4.480067230137083, -5.1445904046620665, -1.3510299493539848, -10.282490404065497, -0.5014082206444083, 0.3544910224982982, -8.884119789480913, -4.946136990024321, 0.16934157314755652, 2.0506802133426634, -2.3511695974476883, -1.4651900459458649, 3.529955044301573, -4.202379573582888, -0.187081150887364, 1.362270856728913, 1.4111196951094722, -4.438887105180978, 3.069626535370032, 4.389696248693374, -2.686977746260773, 3.0660111679857116, 0.1467229593994764, -1.2127128367414415, 2.449963912943557, 5.752281050549048, -4.10246282037104, 5.278321045566304, -3.5979612259144877, 1.5460352005458706, 6.277704766912663, -5.05459762494281, 2.605054456774618, 5.811094122266274, -1.057372838081902, 2.2424077887035434, 4.802785489815275, 0.7472132120022538, 0.5329476964134807, 7.699567499954543, -0.7906078339615693, 2.5376205890240473, 1.751884031970592, 2.035734901485628, -2.6542488771861086, 5.515016364098231, 3.291679769894833, 1.0243639545924412, 1.840949566621392, -2.817039732066364, -3.344795392795861, 5.695555166968153, 6.8410362384434755, -0.9089262262490102, 4.819756054089431, 4.98052202532261, -0.9527708751453072, 7.394977030068167, 3.4338669616772135, 1.4390308602003854, 3.046930274572766, -6.1701347669630975, -0.5818041529785523], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:01:02 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.530190150127 0.810109148927 0.769796128248 12.000000000000 C -6.926264787787 0.940673311567 1.639956080816 12.000000000000 C -7.678831284280 -3.292735911577 0.230152688540 12.000000000000 N -8.733509586969 -1.093408931181 1.349895239256 14.003074004430 C -5.296647540799 -3.392800385953 -0.639898461359 12.000000000000 H -7.553294749379 2.550826336853 2.780193462610 1.007825032230 H -1.401277592078 2.750237747981 -0.174211788437 1.007825032230 N -2.602364725276 2.527359099781 1.326504892632 14.003074004430 N -3.671941350143 -1.254890638735 -0.699874181941 14.003074004430 H -3.267375303523 4.240069848859 1.906092346665 1.007825032230 H -1.823840490520 -1.701262799185 -0.329343264321 1.007825032230 H -4.480067230137 -5.144590404662 -1.351029949354 1.007825032230 H -10.282490404065 -0.501408220644 0.354491022498 1.007825032230 H -8.884119789481 -4.946136990024 0.169341573148 1.007825032230 N 2.050680213343 -2.351169597448 -1.465190045946 14.003074004430 C 3.529955044302 -4.202379573583 -0.187081150887 12.000000000000 H 1.362270856729 1.411119695109 -4.438887105181 1.007825032230 C 3.069626535370 4.389696248693 -2.686977746261 12.000000000000 C 3.066011167986 0.146722959399 -1.212712836741 12.000000000000 H 2.449963912944 5.752281050549 -4.102462820371 1.007825032230 C 5.278321045566 -3.597961225914 1.546035200546 12.000000000000 H 6.277704766913 -5.054597624943 2.605054456775 1.007825032230 N 5.811094122266 -1.057372838082 2.242407788704 14.003074004430 C 4.802785489815 0.747213212002 0.532947696413 12.000000000000 H 7.699567499955 -0.790607833962 2.537620589024 1.007825032230 N 1.751884031971 2.035734901486 -2.654248877186 14.003074004430 N 5.515016364098 3.291679769895 1.024363954592 14.003074004430 H 1.840949566621 -2.817039732066 -3.344795392796 1.007825032230 H 5.695555166968 6.841036238443 -0.908926226249 1.007825032230 C 4.819756054089 4.980522025323 -0.952770875145 12.000000000000 H 7.394977030068 3.433866961677 1.439030860200 1.007825032230 H 3.046930274573 -6.170134766963 -0.581804152979 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02677 B = 0.00905 C = 0.00764 [cm^-1] Rotational constants: A = 802.57668 B = 271.46130 C = 229.03762 [MHz] Nuclear repulsion = 1190.483924043595380 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661876 Total Blocks = 4780 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.939 GiB; user supplied 2.480 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2539 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8777 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.107 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2985830246E-04. Reciprocal condition number of the overlap matrix is 1.6326020207E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.81755646374643 -7.72818e+02 0.00000e+00 @DF-RKS iter 1: -772.33629513321659 4.81261e-01 4.31011e-03 DIIS/ADIIS @DF-RKS iter 2: -771.91275769521417 4.23537e-01 5.25741e-03 DIIS/ADIIS @DF-RKS iter 3: -773.26861669500636 -1.35586e+00 6.53481e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27903507801557 -1.04184e-02 4.66323e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28858885579814 -9.55378e-03 1.78591e-04 DIIS/ADIIS @DF-RKS iter 6: -773.29011191822610 -1.52306e-03 5.51758e-05 DIIS @DF-RKS iter 7: -773.29025408196503 -1.42164e-04 7.87876e-06 DIIS @DF-RKS iter 8: -773.29025643848559 -2.35652e-06 3.38365e-06 DIIS @DF-RKS iter 9: -773.29025695219775 -5.13712e-07 1.03233e-06 DIIS @DF-RKS iter 10: -773.29025699823330 -4.60356e-08 3.84440e-07 DIIS @DF-RKS iter 11: -773.29025700453087 -6.29757e-09 1.52693e-07 DIIS @DF-RKS iter 12: -773.29025700558725 -1.05638e-09 5.97762e-08 DIIS @DF-RKS iter 13: -773.29025700576028 -1.73031e-10 1.86305e-08 DIIS @DF-RKS iter 14: -773.29025700577597 -1.56888e-11 7.16371e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000610884 ; deviation = 6.109e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.359919 2A -14.358866 3A -14.355067 4A -14.354615 5A -14.306052 6A -14.300188 7A -14.299911 8A -10.244784 9A -10.239841 10A -10.220804 11A -10.219902 12A -10.219232 13A -10.217967 14A -10.211469 15A -10.180432 16A -10.174229 17A -10.153586 18A -0.995381 19A -0.942718 20A -0.937515 21A -0.931761 22A -0.888862 23A -0.875346 24A -0.842764 25A -0.774110 26A -0.719985 27A -0.711158 28A -0.707049 29A -0.656335 30A -0.650608 31A -0.587640 32A -0.573566 33A -0.564292 34A -0.539772 35A -0.527276 36A -0.509825 37A -0.496533 38A -0.492069 39A -0.488384 40A -0.484341 41A -0.464854 42A -0.455085 43A -0.444955 44A -0.435230 45A -0.425439 46A -0.421066 47A -0.402414 48A -0.386067 49A -0.376245 50A -0.375705 51A -0.365979 52A -0.356108 53A -0.352685 54A -0.339500 55A -0.307611 56A -0.288701 57A -0.276270 58A -0.257563 59A -0.197155 60A -0.195572 61A -0.149571 62A -0.120958 Virtual: 63A -0.006923 64A 0.028292 65A 0.037610 66A 0.041523 67A 0.047928 68A 0.050297 69A 0.083391 70A 0.084676 71A 0.090277 72A 0.098724 73A 0.103448 74A 0.109377 75A 0.114139 76A 0.121882 77A 0.127094 78A 0.146050 79A 0.149429 80A 0.152125 81A 0.165920 82A 0.180505 83A 0.196630 84A 0.206451 85A 0.215151 86A 0.222140 87A 0.241938 88A 0.266728 89A 0.277748 90A 0.282857 91A 0.290263 92A 0.320297 93A 0.346751 94A 0.361365 95A 0.366207 96A 0.382135 97A 0.404958 98A 0.419894 99A 0.426261 100A 0.438819 101A 0.443633 102A 0.448560 103A 0.450687 104A 0.459863 105A 0.468864 106A 0.477273 107A 0.480818 108A 0.494557 109A 0.504066 110A 0.508775 111A 0.519133 112A 0.526914 113A 0.536006 114A 0.544959 115A 0.546909 116A 0.555584 117A 0.558693 118A 0.564194 119A 0.570766 120A 0.582739 121A 0.585925 122A 0.592472 123A 0.600339 124A 0.611600 125A 0.611711 126A 0.625153 127A 0.630757 128A 0.637007 129A 0.643999 130A 0.646758 131A 0.651873 132A 0.658760 133A 0.664678 134A 0.667354 135A 0.685806 136A 0.704519 137A 0.707336 138A 0.722599 139A 0.728529 140A 0.741982 141A 0.745556 142A 0.762067 143A 0.769169 144A 0.778025 145A 0.787875 146A 0.806436 147A 0.827336 148A 0.829184 149A 0.854409 150A 0.864618 151A 0.876236 152A 0.881416 153A 0.885458 154A 0.898000 155A 0.904539 156A 0.925144 157A 0.932499 158A 0.940657 159A 0.961288 160A 0.964543 161A 0.978733 162A 0.985862 163A 0.994546 164A 1.000416 165A 1.006658 166A 1.014377 167A 1.026582 168A 1.029292 169A 1.037287 170A 1.044172 171A 1.047225 172A 1.059182 173A 1.068837 174A 1.070012 175A 1.088612 176A 1.099614 177A 1.111366 178A 1.130454 179A 1.137891 180A 1.158395 181A 1.164536 182A 1.188689 183A 1.255766 184A 1.259268 185A 1.296148 186A 1.308118 187A 1.320357 188A 1.327068 189A 1.340888 190A 1.362013 191A 1.380294 192A 1.388342 193A 1.407427 194A 1.416214 195A 1.417045 196A 1.433544 197A 1.441847 198A 1.463286 199A 1.476916 200A 1.482624 201A 1.486367 202A 1.496864 203A 1.522255 204A 1.540894 205A 1.551803 206A 1.554665 207A 1.559421 208A 1.563079 209A 1.575453 210A 1.575895 211A 1.596947 212A 1.605416 213A 1.615409 214A 1.615977 215A 1.617531 216A 1.627088 217A 1.628981 218A 1.638374 219A 1.651957 220A 1.665641 221A 1.684835 222A 1.686793 223A 1.694771 224A 1.703557 225A 1.714734 226A 1.722734 227A 1.736048 228A 1.749646 229A 1.762494 230A 1.763709 231A 1.785526 232A 1.804163 233A 1.814810 234A 1.821464 235A 1.826506 236A 1.830212 237A 1.852299 238A 1.863161 239A 1.871185 240A 1.902763 241A 1.914269 242A 1.920746 243A 1.933813 244A 1.945128 245A 1.953711 246A 1.961913 247A 1.970904 248A 1.980501 249A 1.991098 250A 2.011079 251A 2.018067 252A 2.033735 253A 2.047223 254A 2.064883 255A 2.069513 256A 2.085556 257A 2.095466 258A 2.104344 259A 2.106065 260A 2.120262 261A 2.133506 262A 2.143046 263A 2.161973 264A 2.194450 265A 2.201981 266A 2.230472 267A 2.246497 268A 2.263663 269A 2.291738 270A 2.334580 271A 2.344474 272A 2.359681 273A 2.370931 274A 2.393158 275A 2.402588 276A 2.417630 277A 2.426759 278A 2.430851 279A 2.449110 280A 2.465066 281A 2.521263 282A 2.529779 283A 2.542234 284A 2.557646 285A 2.564326 286A 2.592473 287A 2.597109 288A 2.606734 289A 2.609279 290A 2.631285 291A 2.641857 292A 2.662472 293A 2.685410 294A 2.704394 295A 2.710606 296A 2.723512 297A 2.743157 298A 2.752554 299A 2.817410 300A 2.857115 301A 2.872336 302A 2.894505 303A 2.895866 304A 2.917119 305A 2.929246 306A 2.951805 307A 2.968422 308A 2.986891 309A 3.013825 310A 3.192115 311A 3.348085 312A 3.368136 313A 3.405293 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.29025700577597 => Energetics <= Nuclear Repulsion Energy = 1190.4839240435953798 One-Electron Energy = -3413.0469391744813947 Two-Electron Energy = 1537.0092692984724181 DFT Exchange-Correlation Energy = -87.7091967333625178 Empirical Dispersion Energy = -0.0273144400000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2902570057761977 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.5901343 -0.2714036 2.3187308 Dipole Y : 0.5979849 -0.2864593 0.3115256 Dipole Z : 0.0332619 -1.3359447 -1.3026827 Magnitude : 2.6777870 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:01:19 2023 Module time: user time = 177.60 seconds = 2.96 minutes system time = 4.46 seconds = 0.07 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 17917.41 seconds = 298.62 minutes system time = 379.92 seconds = 6.33 minutes total time = 1785 seconds = 29.75 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:01:19 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.530190150127 0.810109148927 0.769796128248 12.000000000000 C -6.926264787787 0.940673311567 1.639956080816 12.000000000000 C -7.678831284280 -3.292735911577 0.230152688540 12.000000000000 N -8.733509586969 -1.093408931181 1.349895239256 14.003074004430 C -5.296647540799 -3.392800385953 -0.639898461359 12.000000000000 H -7.553294749379 2.550826336853 2.780193462610 1.007825032230 H -1.401277592078 2.750237747981 -0.174211788437 1.007825032230 N -2.602364725276 2.527359099781 1.326504892632 14.003074004430 N -3.671941350143 -1.254890638735 -0.699874181941 14.003074004430 H -3.267375303523 4.240069848859 1.906092346665 1.007825032230 H -1.823840490520 -1.701262799185 -0.329343264321 1.007825032230 H -4.480067230137 -5.144590404662 -1.351029949354 1.007825032230 H -10.282490404065 -0.501408220644 0.354491022498 1.007825032230 H -8.884119789481 -4.946136990024 0.169341573148 1.007825032230 N 2.050680213343 -2.351169597448 -1.465190045946 14.003074004430 C 3.529955044302 -4.202379573583 -0.187081150887 12.000000000000 H 1.362270856729 1.411119695109 -4.438887105181 1.007825032230 C 3.069626535370 4.389696248693 -2.686977746261 12.000000000000 C 3.066011167986 0.146722959399 -1.212712836741 12.000000000000 H 2.449963912944 5.752281050549 -4.102462820371 1.007825032230 C 5.278321045566 -3.597961225914 1.546035200546 12.000000000000 H 6.277704766913 -5.054597624943 2.605054456775 1.007825032230 N 5.811094122266 -1.057372838082 2.242407788704 14.003074004430 C 4.802785489815 0.747213212002 0.532947696413 12.000000000000 H 7.699567499955 -0.790607833962 2.537620589024 1.007825032230 N 1.751884031971 2.035734901486 -2.654248877186 14.003074004430 N 5.515016364098 3.291679769895 1.024363954592 14.003074004430 H 1.840949566621 -2.817039732066 -3.344795392796 1.007825032230 H 5.695555166968 6.841036238443 -0.908926226249 1.007825032230 C 4.819756054089 4.980522025323 -0.952770875145 12.000000000000 H 7.394977030068 3.433866961677 1.439030860200 1.007825032230 H 3.046930274573 -6.170134766963 -0.581804152979 1.007825032230 Nuclear repulsion = 1190.483924043595380 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661876 Total Blocks = 4780 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.003348917358 -0.000801020766 -0.002209610043 2 0.000823161541 -0.000626891978 -0.000403514430 3 -0.006052496636 -0.004453785526 0.000800298171 4 -0.000757743109 -0.002901196247 -0.001156681905 5 0.000750176735 -0.001705508002 -0.000340973232 6 -0.000788868015 0.002354199883 0.001509981036 7 -0.000452124764 -0.000016192123 0.001116888390 8 -0.000735412989 -0.002926047123 -0.000304144772 9 -0.000555694316 0.003741330792 0.001441701515 10 -0.000667007907 0.002203234563 -0.000352900196 11 0.000249772495 -0.000079836155 0.000826708544 12 -0.000224100388 0.001039802087 0.000205323736 13 0.000889469463 0.000211314720 0.000333918505 14 0.003891318671 0.004894899995 0.000090195496 15 0.001918847659 -0.001061533366 0.005244076054 16 -0.003338193924 0.003462504122 -0.004000350183 17 0.000328212304 0.000301878457 0.000636335704 18 -0.001497022362 -0.002090754305 -0.000487852362 19 0.000894775709 -0.000679452151 0.002233617325 20 0.000033804452 0.000228991706 -0.000558717363 21 0.002823845560 0.000032239451 0.002410227392 22 0.000149307773 -0.000391855537 -0.000335838088 23 -0.000638540546 0.002926535865 -0.000766113870 24 0.001056490552 -0.000141541927 0.001135340528 25 -0.001414932045 -0.000538477642 -0.000210292021 26 -0.000839206440 0.000946684159 -0.003307076805 27 -0.000532710322 -0.003113315916 0.001430031471 28 -0.000052788349 -0.001042361963 -0.004146568377 29 -0.000314058299 -0.000582572584 -0.000429952705 30 0.002283441091 0.002504203909 0.000750886043 31 -0.000630980765 0.000106024820 -0.000554698281 32 0.000044550233 -0.001856715617 -0.000573612035 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:01:28 2023 Module time: user time = 79.73 seconds = 1.33 minutes system time = 1.96 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 17997.42 seconds = 299.96 minutes system time = 381.89 seconds = 6.36 minutes total time = 1794 seconds = 29.90 minutes Psi4 stopped on: Monday, 04 September 2023 03:01PM Psi4 wall time for execution: 0:00:26.04 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.5301901501271375, 0.8101091489268282, 0.7697961282479212, -6.9262647877868515, 0.9406733115670924, 1.6399560808163507, -7.678831284280255, -3.292735911577467, 0.23015268853978582, -8.733509586969431, -1.0934089311814663, 1.3498952392562407, -5.296647540799062, -3.3928003859531377, -0.6398984613591683, -7.5532947493794635, 2.550826336852716, 2.780193462610224, -1.401277592078263, 2.7502377479814326, -0.17421178843685234, -2.6023647252763045, 2.527359099781277, 1.3265048926321898, -3.671941350142543, -1.254890638735317, -0.699874181940786, -3.2673753035233273, 4.240069848859121, 1.906092346665245, -1.823840490520341, -1.7012627991847045, -0.32934326432127675, -4.480067230137083, -5.1445904046620665, -1.3510299493539848, -10.282490404065497, -0.5014082206444083, 0.3544910224982982, -8.884119789480913, -4.946136990024321, 0.16934157314755652, 2.0506802133426634, -2.3511695974476883, -1.4651900459458649, 3.529955044301573, -4.202379573582888, -0.187081150887364, 1.362270856728913, 1.4111196951094722, -4.438887105180978, 3.069626535370032, 4.389696248693374, -2.686977746260773, 3.0660111679857116, 0.1467229593994764, -1.2127128367414415, 2.449963912943557, 5.752281050549048, -4.10246282037104, 5.278321045566304, -3.5979612259144877, 1.5460352005458706, 6.277704766912663, -5.05459762494281, 2.605054456774618, 5.811094122266274, -1.057372838081902, 2.2424077887035434, 4.802785489815275, 0.7472132120022538, 0.5329476964134807, 7.699567499954543, -0.7906078339615693, 2.5376205890240473, 1.751884031970592, 2.035734901485628, -2.6542488771861086, 5.515016364098231, 3.291679769894833, 1.0243639545924412, 1.840949566621392, -2.817039732066364, -3.344795392795861, 5.695555166968153, 6.8410362384434755, -0.9089262262490102, 4.819756054089431, 4.98052202532261, -0.9527708751453072, 7.394977030068167, 3.4338669616772135, 1.4390308602003854, 3.046930274572766, -6.1701347669630975, -0.5818041529785523], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:01:28 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.530190150127 0.810109148927 0.769796128248 12.000000000000 C -6.926264787787 0.940673311567 1.639956080816 12.000000000000 C -7.678831284280 -3.292735911577 0.230152688540 12.000000000000 N -8.733509586969 -1.093408931181 1.349895239256 14.003074004430 C -5.296647540799 -3.392800385953 -0.639898461359 12.000000000000 H -7.553294749379 2.550826336853 2.780193462610 1.007825032230 H -1.401277592078 2.750237747981 -0.174211788437 1.007825032230 N -2.602364725276 2.527359099781 1.326504892632 14.003074004430 N -3.671941350143 -1.254890638735 -0.699874181941 14.003074004430 H -3.267375303523 4.240069848859 1.906092346665 1.007825032230 H -1.823840490520 -1.701262799185 -0.329343264321 1.007825032230 H -4.480067230137 -5.144590404662 -1.351029949354 1.007825032230 H -10.282490404065 -0.501408220644 0.354491022498 1.007825032230 H -8.884119789481 -4.946136990024 0.169341573148 1.007825032230 Gh(N) 2.050680213343 -2.351169597448 -1.465190045946 14.003074004430 Gh(C) 3.529955044302 -4.202379573583 -0.187081150887 12.000000000000 Gh(H) 1.362270856729 1.411119695109 -4.438887105181 1.007825032230 Gh(C) 3.069626535370 4.389696248693 -2.686977746261 12.000000000000 Gh(C) 3.066011167986 0.146722959399 -1.212712836741 12.000000000000 Gh(H) 2.449963912944 5.752281050549 -4.102462820371 1.007825032230 Gh(C) 5.278321045566 -3.597961225914 1.546035200546 12.000000000000 Gh(H) 6.277704766913 -5.054597624943 2.605054456775 1.007825032230 Gh(N) 5.811094122266 -1.057372838082 2.242407788704 14.003074004430 Gh(C) 4.802785489815 0.747213212002 0.532947696413 12.000000000000 Gh(H) 7.699567499955 -0.790607833962 2.537620589024 1.007825032230 Gh(N) 1.751884031971 2.035734901486 -2.654248877186 14.003074004430 Gh(N) 5.515016364098 3.291679769895 1.024363954592 14.003074004430 Gh(H) 1.840949566621 -2.817039732066 -3.344795392796 1.007825032230 Gh(H) 5.695555166968 6.841036238443 -0.908926226249 1.007825032230 Gh(C) 4.819756054089 4.980522025323 -0.952770875145 12.000000000000 Gh(H) 7.394977030068 3.433866961677 1.439030860200 1.007825032230 Gh(H) 3.046930274573 -6.170134766963 -0.581804152979 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02677 B = 0.00905 C = 0.00764 [cm^-1] Rotational constants: A = 802.57668 B = 271.46130 C = 229.03762 [MHz] Nuclear repulsion = 295.435707700238481 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661876 Total Blocks = 4780 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.939 GiB; user supplied 2.480 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2539 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8777 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.107 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2985830246E-04. Reciprocal condition number of the overlap matrix is 1.6326020207E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.51174743382586 -3.20512e+02 0.00000e+00 @DF-RKS iter 1: -320.41065035241007 1.01097e-01 2.98797e-03 DIIS/ADIIS @DF-RKS iter 2: -319.45965663439966 9.50994e-01 4.61882e-03 DIIS/ADIIS @DF-RKS iter 3: -320.80084950456876 -1.34119e+00 1.07549e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85388386060600 -5.30344e-02 4.69281e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86178414337934 -7.90028e-03 2.32620e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86422445289867 -2.44031e-03 8.46678e-05 DIIS @DF-RKS iter 7: -320.86457779344795 -3.53341e-04 1.52849e-05 DIIS @DF-RKS iter 8: -320.86458532628581 -7.53284e-06 8.84991e-06 DIIS @DF-RKS iter 9: -320.86458885390306 -3.52762e-06 1.37005e-06 DIIS @DF-RKS iter 10: -320.86458892291455 -6.90115e-08 6.90252e-07 DIIS @DF-RKS iter 11: -320.86458894566323 -2.27487e-08 1.22091e-07 DIIS @DF-RKS iter 12: -320.86458894649303 -8.29800e-10 2.73285e-08 DIIS @DF-RKS iter 13: -320.86458894653396 -4.09273e-11 1.24233e-08 DIIS @DF-RKS iter 14: -320.86458894654191 -7.95808e-12 3.12039e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000524940 ; deviation = 5.249e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339352 2A -14.337188 3A -14.321231 4A -10.238376 5A -10.201033 6A -10.194800 7A -10.180494 8A -0.960967 9A -0.900854 10A -0.872437 11A -0.734928 12A -0.681807 13A -0.612811 14A -0.536371 15A -0.516247 16A -0.509121 17A -0.469278 18A -0.450733 19A -0.426241 20A -0.404508 21A -0.383336 22A -0.362268 23A -0.314642 24A -0.282174 25A -0.222086 26A -0.145703 Virtual: 27A 0.014000 28A 0.025503 29A 0.047834 30A 0.072284 31A 0.085606 32A 0.092061 33A 0.103199 34A 0.106762 35A 0.121846 36A 0.132601 37A 0.137499 38A 0.145028 39A 0.154413 40A 0.168914 41A 0.198953 42A 0.211749 43A 0.217157 44A 0.228001 45A 0.242086 46A 0.257237 47A 0.272517 48A 0.283762 49A 0.289971 50A 0.321250 51A 0.331419 52A 0.338356 53A 0.340816 54A 0.345990 55A 0.397194 56A 0.403244 57A 0.406422 58A 0.414961 59A 0.425214 60A 0.440428 61A 0.447189 62A 0.459811 63A 0.463617 64A 0.473836 65A 0.482103 66A 0.497186 67A 0.501165 68A 0.507930 69A 0.525551 70A 0.527464 71A 0.537814 72A 0.546864 73A 0.547788 74A 0.560512 75A 0.573948 76A 0.594704 77A 0.601010 78A 0.609244 79A 0.618519 80A 0.624435 81A 0.632050 82A 0.645117 83A 0.650847 84A 0.676715 85A 0.685077 86A 0.695126 87A 0.703061 88A 0.708418 89A 0.714794 90A 0.729174 91A 0.735122 92A 0.752162 93A 0.760941 94A 0.771798 95A 0.777081 96A 0.792922 97A 0.804246 98A 0.816318 99A 0.827469 100A 0.840603 101A 0.846783 102A 0.859705 103A 0.870162 104A 0.890421 105A 0.907753 106A 0.918446 107A 0.926858 108A 0.936031 109A 0.965634 110A 0.976117 111A 0.979056 112A 0.990509 113A 1.013970 114A 1.018321 115A 1.023683 116A 1.037039 117A 1.042402 118A 1.047067 119A 1.071176 120A 1.073331 121A 1.090351 122A 1.132655 123A 1.147579 124A 1.164734 125A 1.200255 126A 1.257376 127A 1.302588 128A 1.330490 129A 1.357154 130A 1.388397 131A 1.395306 132A 1.411136 133A 1.425628 134A 1.435787 135A 1.456302 136A 1.461037 137A 1.502089 138A 1.530110 139A 1.551857 140A 1.575050 141A 1.583931 142A 1.588964 143A 1.613459 144A 1.630758 145A 1.638498 146A 1.645962 147A 1.655858 148A 1.668362 149A 1.673460 150A 1.704323 151A 1.709217 152A 1.712110 153A 1.727492 154A 1.735884 155A 1.746588 156A 1.750781 157A 1.753674 158A 1.768719 159A 1.771061 160A 1.781893 161A 1.802166 162A 1.816403 163A 1.822463 164A 1.834021 165A 1.847923 166A 1.867009 167A 1.886108 168A 1.904146 169A 1.921634 170A 1.928492 171A 1.938574 172A 1.950398 173A 1.959387 174A 1.968019 175A 1.970638 176A 1.987754 177A 1.991768 178A 2.004044 179A 2.017962 180A 2.021812 181A 2.027422 182A 2.042763 183A 2.047974 184A 2.057610 185A 2.061820 186A 2.076057 187A 2.079774 188A 2.088635 189A 2.093992 190A 2.095156 191A 2.115555 192A 2.121465 193A 2.141923 194A 2.159900 195A 2.185542 196A 2.193930 197A 2.205625 198A 2.209531 199A 2.224789 200A 2.242691 201A 2.246883 202A 2.250531 203A 2.266952 204A 2.304118 205A 2.310171 206A 2.330191 207A 2.344753 208A 2.358817 209A 2.365136 210A 2.376069 211A 2.390544 212A 2.400709 213A 2.404024 214A 2.423745 215A 2.436811 216A 2.443538 217A 2.458414 218A 2.495406 219A 2.497720 220A 2.505559 221A 2.521001 222A 2.532409 223A 2.558145 224A 2.564113 225A 2.573441 226A 2.587800 227A 2.594654 228A 2.610801 229A 2.635782 230A 2.649495 231A 2.666630 232A 2.683123 233A 2.696495 234A 2.699178 235A 2.703490 236A 2.726528 237A 2.755881 238A 2.759307 239A 2.767315 240A 2.791260 241A 2.798850 242A 2.830125 243A 2.854319 244A 2.881801 245A 2.905578 246A 2.913866 247A 2.940777 248A 2.950672 249A 2.966291 250A 2.986788 251A 3.011382 252A 3.050193 253A 3.089702 254A 3.126774 255A 3.132360 256A 3.159926 257A 3.203897 258A 3.209267 259A 3.219093 260A 3.235217 261A 3.243698 262A 3.359349 263A 3.377509 264A 3.422648 265A 3.524020 266A 3.579977 267A 3.647113 268A 3.678969 269A 3.683571 270A 3.727123 271A 3.746642 272A 3.762882 273A 3.792610 274A 3.800565 275A 3.868457 276A 3.935530 277A 3.957179 278A 4.046729 279A 4.064266 280A 4.163374 281A 4.239191 282A 4.240900 283A 4.323509 284A 4.423791 285A 4.460521 286A 4.509178 287A 4.612266 288A 4.622445 289A 4.714349 290A 4.752846 291A 4.767520 292A 4.788480 293A 5.136749 294A 5.178028 295A 5.451774 296A 5.491321 297A 5.516022 298A 5.693926 299A 5.719668 300A 5.779168 301A 5.803386 302A 5.883455 303A 5.955925 304A 18.112026 305A 18.139809 306A 18.196875 307A 18.608188 308A 18.685950 309A 18.762197 310A 25.223805 311A 25.260748 312A 25.306208 313A 25.346464 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86458894654191 => Energetics <= Nuclear Repulsion Energy = 295.4357077002384813 One-Electron Energy = -1019.1600532926246387 Two-Electron Energy = 439.3628546357866753 DFT Exchange-Correlation Energy = -36.4955609599423667 Empirical Dispersion Energy = -0.0075370300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8645889465418577 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.7449978 -289.3387778 0.4062200 Dipole Y : 31.5490207 -31.1073708 0.4416499 Dipole Z : -29.5988133 29.1912537 -0.4075597 Magnitude : 0.7253787 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:01:43 2023 Module time: user time = 159.08 seconds = 2.65 minutes system time = 2.93 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 18157.90 seconds = 302.63 minutes system time = 384.86 seconds = 6.41 minutes total time = 1809 seconds = 30.15 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:01:43 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.530190150127 0.810109148927 0.769796128248 12.000000000000 C -6.926264787787 0.940673311567 1.639956080816 12.000000000000 C -7.678831284280 -3.292735911577 0.230152688540 12.000000000000 N -8.733509586969 -1.093408931181 1.349895239256 14.003074004430 C -5.296647540799 -3.392800385953 -0.639898461359 12.000000000000 H -7.553294749379 2.550826336853 2.780193462610 1.007825032230 H -1.401277592078 2.750237747981 -0.174211788437 1.007825032230 N -2.602364725276 2.527359099781 1.326504892632 14.003074004430 N -3.671941350143 -1.254890638735 -0.699874181941 14.003074004430 H -3.267375303523 4.240069848859 1.906092346665 1.007825032230 H -1.823840490520 -1.701262799185 -0.329343264321 1.007825032230 H -4.480067230137 -5.144590404662 -1.351029949354 1.007825032230 H -10.282490404065 -0.501408220644 0.354491022498 1.007825032230 H -8.884119789481 -4.946136990024 0.169341573148 1.007825032230 Gh(N) 2.050680213343 -2.351169597448 -1.465190045946 14.003074004430 Gh(C) 3.529955044302 -4.202379573583 -0.187081150887 12.000000000000 Gh(H) 1.362270856729 1.411119695109 -4.438887105181 1.007825032230 Gh(C) 3.069626535370 4.389696248693 -2.686977746261 12.000000000000 Gh(C) 3.066011167986 0.146722959399 -1.212712836741 12.000000000000 Gh(H) 2.449963912944 5.752281050549 -4.102462820371 1.007825032230 Gh(C) 5.278321045566 -3.597961225914 1.546035200546 12.000000000000 Gh(H) 6.277704766913 -5.054597624943 2.605054456775 1.007825032230 Gh(N) 5.811094122266 -1.057372838082 2.242407788704 14.003074004430 Gh(C) 4.802785489815 0.747213212002 0.532947696413 12.000000000000 Gh(H) 7.699567499955 -0.790607833962 2.537620589024 1.007825032230 Gh(N) 1.751884031971 2.035734901486 -2.654248877186 14.003074004430 Gh(N) 5.515016364098 3.291679769895 1.024363954592 14.003074004430 Gh(H) 1.840949566621 -2.817039732066 -3.344795392796 1.007825032230 Gh(H) 5.695555166968 6.841036238443 -0.908926226249 1.007825032230 Gh(C) 4.819756054089 4.980522025323 -0.952770875145 12.000000000000 Gh(H) 7.394977030068 3.433866961677 1.439030860200 1.007825032230 Gh(H) 3.046930274573 -6.170134766963 -0.581804152979 1.007825032230 Nuclear repulsion = 295.435707700238481 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661876 Total Blocks = 4780 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.006534048595 0.001266630020 -0.002089619966 2 0.000322213407 0.001014010056 0.000060533748 3 -0.007171143693 -0.005689927977 0.000552005307 4 -0.002710993160 -0.004201815344 -0.000508021497 5 0.002442612565 0.003084142208 0.000043036335 6 -0.000766469766 0.002126787535 0.002204995158 7 0.003916278167 -0.003131886819 -0.000796610009 8 -0.005888349133 -0.002440040047 -0.000268496518 9 -0.005343080928 0.002111391737 0.003943730542 10 -0.001705236623 0.001385222694 0.000418441291 11 0.004416434508 -0.000507348537 -0.003214460927 12 0.000262877162 0.000488035667 0.000403480659 13 0.000844587456 0.000055764090 -0.000574578531 14 0.003501589267 0.004586048570 0.000269963976 15 0.000273637038 -0.000114291869 0.000079670215 16 0.000041525589 -0.000031969298 0.000003991246 17 0.000235226146 0.000047068747 -0.000120277515 18 0.000044168006 0.000018907589 -0.000012318751 19 0.000283501994 -0.000154880245 -0.000248715885 20 0.000007790981 0.000001280824 -0.000008035523 21 0.000008368470 -0.000001529371 0.000015425379 22 -0.000000840669 -0.000002220005 0.000000700741 23 0.000018305699 -0.000012029830 0.000002726390 24 0.000060029268 -0.000021819061 -0.000029381519 25 0.000000202395 0.000000584376 -0.000000400151 26 0.000137273204 0.000124193808 -0.000068202019 27 0.000016294162 0.000028655999 0.000021417065 28 0.000160021054 -0.000037773908 -0.000054662773 29 -0.000002818140 0.000004011851 0.000004671277 30 0.000047426398 0.000005505003 -0.000025986316 31 0.000000680090 -0.000000712012 -0.000000554419 32 0.000005869617 -0.000004284265 -0.000002542400 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:01:51 2023 Module time: user time = 74.38 seconds = 1.24 minutes system time = 1.52 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 18233.05 seconds = 303.88 minutes system time = 386.41 seconds = 6.44 minutes total time = 1817 seconds = 30.28 minutes Psi4 stopped on: Monday, 04 September 2023 03:01PM Psi4 wall time for execution: 0:00:23.71 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.5301901501271375, 0.8101091489268282, 0.7697961282479212, -6.9262647877868515, 0.9406733115670924, 1.6399560808163507, -7.678831284280255, -3.292735911577467, 0.23015268853978582, -8.733509586969431, -1.0934089311814663, 1.3498952392562407, -5.296647540799062, -3.3928003859531377, -0.6398984613591683, -7.5532947493794635, 2.550826336852716, 2.780193462610224, -1.401277592078263, 2.7502377479814326, -0.17421178843685234, -2.6023647252763045, 2.527359099781277, 1.3265048926321898, -3.671941350142543, -1.254890638735317, -0.699874181940786, -3.2673753035233273, 4.240069848859121, 1.906092346665245, -1.823840490520341, -1.7012627991847045, -0.32934326432127675, -4.480067230137083, -5.1445904046620665, -1.3510299493539848, -10.282490404065497, -0.5014082206444083, 0.3544910224982982, -8.884119789480913, -4.946136990024321, 0.16934157314755652, 2.0506802133426634, -2.3511695974476883, -1.4651900459458649, 3.529955044301573, -4.202379573582888, -0.187081150887364, 1.362270856728913, 1.4111196951094722, -4.438887105180978, 3.069626535370032, 4.389696248693374, -2.686977746260773, 3.0660111679857116, 0.1467229593994764, -1.2127128367414415, 2.449963912943557, 5.752281050549048, -4.10246282037104, 5.278321045566304, -3.5979612259144877, 1.5460352005458706, 6.277704766912663, -5.05459762494281, 2.605054456774618, 5.811094122266274, -1.057372838081902, 2.2424077887035434, 4.802785489815275, 0.7472132120022538, 0.5329476964134807, 7.699567499954543, -0.7906078339615693, 2.5376205890240473, 1.751884031970592, 2.035734901485628, -2.6542488771861086, 5.515016364098231, 3.291679769894833, 1.0243639545924412, 1.840949566621392, -2.817039732066364, -3.344795392795861, 5.695555166968153, 6.8410362384434755, -0.9089262262490102, 4.819756054089431, 4.98052202532261, -0.9527708751453072, 7.394977030068167, 3.4338669616772135, 1.4390308602003854, 3.046930274572766, -6.1701347669630975, -0.5818041529785523], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:01:51 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.530190150127 0.810109148927 0.769796128248 12.000000000000 Gh(C) -6.926264787787 0.940673311567 1.639956080816 12.000000000000 Gh(C) -7.678831284280 -3.292735911577 0.230152688540 12.000000000000 Gh(N) -8.733509586969 -1.093408931181 1.349895239256 14.003074004430 Gh(C) -5.296647540799 -3.392800385953 -0.639898461359 12.000000000000 Gh(H) -7.553294749379 2.550826336853 2.780193462610 1.007825032230 Gh(H) -1.401277592078 2.750237747981 -0.174211788437 1.007825032230 Gh(N) -2.602364725276 2.527359099781 1.326504892632 14.003074004430 Gh(N) -3.671941350143 -1.254890638735 -0.699874181941 14.003074004430 Gh(H) -3.267375303523 4.240069848859 1.906092346665 1.007825032230 Gh(H) -1.823840490520 -1.701262799185 -0.329343264321 1.007825032230 Gh(H) -4.480067230137 -5.144590404662 -1.351029949354 1.007825032230 Gh(H) -10.282490404065 -0.501408220644 0.354491022498 1.007825032230 Gh(H) -8.884119789481 -4.946136990024 0.169341573148 1.007825032230 N 2.050680213343 -2.351169597448 -1.465190045946 14.003074004430 C 3.529955044302 -4.202379573583 -0.187081150887 12.000000000000 H 1.362270856729 1.411119695109 -4.438887105181 1.007825032230 C 3.069626535370 4.389696248693 -2.686977746261 12.000000000000 C 3.066011167986 0.146722959399 -1.212712836741 12.000000000000 H 2.449963912944 5.752281050549 -4.102462820371 1.007825032230 C 5.278321045566 -3.597961225914 1.546035200546 12.000000000000 H 6.277704766913 -5.054597624943 2.605054456775 1.007825032230 N 5.811094122266 -1.057372838082 2.242407788704 14.003074004430 C 4.802785489815 0.747213212002 0.532947696413 12.000000000000 H 7.699567499955 -0.790607833962 2.537620589024 1.007825032230 N 1.751884031971 2.035734901486 -2.654248877186 14.003074004430 N 5.515016364098 3.291679769895 1.024363954592 14.003074004430 H 1.840949566621 -2.817039732066 -3.344795392796 1.007825032230 H 5.695555166968 6.841036238443 -0.908926226249 1.007825032230 C 4.819756054089 4.980522025323 -0.952770875145 12.000000000000 H 7.394977030068 3.433866961677 1.439030860200 1.007825032230 H 3.046930274573 -6.170134766963 -0.581804152979 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02677 B = 0.00905 C = 0.00764 [cm^-1] Rotational constants: A = 802.57668 B = 271.46130 C = 229.03762 [MHz] Nuclear repulsion = 519.845299416148009 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661876 Total Blocks = 4780 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.939 GiB; user supplied 2.480 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2539 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8777 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.107 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2985830246E-04. Reciprocal condition number of the overlap matrix is 1.6326020207E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.23015366005092 -4.52230e+02 0.00000e+00 @DF-RKS iter 1: -451.88351289146357 3.46641e-01 3.17360e-03 DIIS/ADIIS @DF-RKS iter 2: -451.67189735643183 2.11616e-01 3.88335e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40511658143060 -7.33219e-01 3.77238e-04 DIIS/ADIIS @DF-RKS iter 4: -452.41026791926578 -5.15134e-03 1.78647e-04 DIIS/ADIIS @DF-RKS iter 5: -452.41169872991441 -1.43081e-03 4.61304e-05 DIIS @DF-RKS iter 6: -452.41175171575014 -5.29858e-05 3.01322e-05 DIIS @DF-RKS iter 7: -452.41179946326770 -4.77475e-05 4.36512e-06 DIIS @DF-RKS iter 8: -452.41180027711022 -8.13843e-07 1.89223e-06 DIIS @DF-RKS iter 9: -452.41180044258931 -1.65479e-07 3.89710e-07 DIIS @DF-RKS iter 10: -452.41180044825762 -5.66831e-09 2.09637e-07 DIIS @DF-RKS iter 11: -452.41180045040488 -2.14726e-09 5.47534e-08 DIIS @DF-RKS iter 12: -452.41180045057104 -1.66153e-10 1.20979e-08 DIIS @DF-RKS iter 13: -452.41180045057791 -6.87805e-12 5.68841e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000141649 ; deviation = 1.416e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.343124 2A -14.342045 3A -14.341388 4A -14.341348 5A -10.229183 6A -10.225840 7A -10.207624 8A -10.206423 9A -10.206328 10A -10.205555 11A -0.980378 12A -0.927041 13A -0.922778 14A -0.873702 15A -0.760428 16A -0.706639 17A -0.692641 18A -0.636340 19A -0.559648 20A -0.550922 21A -0.525733 22A -0.512900 23A -0.480962 24A -0.477486 25A -0.450654 26A -0.441289 27A -0.422530 28A -0.410015 29A -0.363792 30A -0.362586 31A -0.352587 32A -0.342491 33A -0.291357 34A -0.262759 35A -0.181135 36A -0.133675 Virtual: 37A 0.006951 38A 0.036769 39A 0.046943 40A 0.055403 41A 0.061172 42A 0.081101 43A 0.093982 44A 0.102021 45A 0.116673 46A 0.119328 47A 0.123236 48A 0.128339 49A 0.141269 50A 0.159071 51A 0.178534 52A 0.186639 53A 0.202392 54A 0.220288 55A 0.226962 56A 0.232637 57A 0.240093 58A 0.267727 59A 0.286315 60A 0.293489 61A 0.302502 62A 0.306311 63A 0.332370 64A 0.340879 65A 0.374635 66A 0.384698 67A 0.397270 68A 0.402884 69A 0.409659 70A 0.420159 71A 0.435252 72A 0.439324 73A 0.459024 74A 0.461813 75A 0.473880 76A 0.475763 77A 0.490976 78A 0.494854 79A 0.508242 80A 0.510664 81A 0.521832 82A 0.534107 83A 0.542318 84A 0.552680 85A 0.555249 86A 0.557520 87A 0.575077 88A 0.579340 89A 0.587944 90A 0.590093 91A 0.616308 92A 0.623625 93A 0.629522 94A 0.636836 95A 0.649287 96A 0.653462 97A 0.665149 98A 0.671102 99A 0.678578 100A 0.686053 101A 0.697494 102A 0.715048 103A 0.723169 104A 0.729941 105A 0.750145 106A 0.755342 107A 0.760130 108A 0.766768 109A 0.772133 110A 0.796732 111A 0.803722 112A 0.812135 113A 0.837237 114A 0.848191 115A 0.860056 116A 0.865496 117A 0.891229 118A 0.898910 119A 0.918944 120A 0.931991 121A 0.943707 122A 0.962779 123A 0.969325 124A 0.987826 125A 0.994279 126A 1.003798 127A 1.012120 128A 1.016436 129A 1.029638 130A 1.036468 131A 1.045338 132A 1.051456 133A 1.060030 134A 1.071243 135A 1.083099 136A 1.089611 137A 1.131835 138A 1.144334 139A 1.145413 140A 1.172884 141A 1.267344 142A 1.273635 143A 1.318250 144A 1.330481 145A 1.333499 146A 1.392808 147A 1.410510 148A 1.413132 149A 1.420827 150A 1.426292 151A 1.434869 152A 1.448693 153A 1.493763 154A 1.498438 155A 1.539221 156A 1.562858 157A 1.568528 158A 1.569849 159A 1.583444 160A 1.599470 161A 1.615885 162A 1.618292 163A 1.627141 164A 1.628361 165A 1.635757 166A 1.651359 167A 1.663194 168A 1.675093 169A 1.681439 170A 1.696320 171A 1.706480 172A 1.709190 173A 1.726430 174A 1.736213 175A 1.743370 176A 1.754655 177A 1.768220 178A 1.773745 179A 1.777429 180A 1.790710 181A 1.806693 182A 1.824941 183A 1.834318 184A 1.840144 185A 1.853005 186A 1.863958 187A 1.893108 188A 1.914599 189A 1.932569 190A 1.943058 191A 1.946001 192A 1.952822 193A 1.959757 194A 1.965366 195A 1.971093 196A 1.979119 197A 1.996335 198A 2.001669 199A 2.012022 200A 2.039290 201A 2.039868 202A 2.053834 203A 2.065364 204A 2.082406 205A 2.094836 206A 2.099905 207A 2.109331 208A 2.113611 209A 2.131526 210A 2.139055 211A 2.148280 212A 2.166354 213A 2.175038 214A 2.192068 215A 2.208495 216A 2.226131 217A 2.231812 218A 2.247152 219A 2.258197 220A 2.270428 221A 2.289438 222A 2.306395 223A 2.319962 224A 2.349158 225A 2.355761 226A 2.362677 227A 2.375203 228A 2.387621 229A 2.395522 230A 2.400385 231A 2.408931 232A 2.423259 233A 2.434256 234A 2.446277 235A 2.456994 236A 2.469357 237A 2.506048 238A 2.517890 239A 2.531738 240A 2.539693 241A 2.543101 242A 2.570444 243A 2.582148 244A 2.600504 245A 2.609119 246A 2.623632 247A 2.631093 248A 2.638846 249A 2.670742 250A 2.677504 251A 2.695950 252A 2.718915 253A 2.726402 254A 2.751970 255A 2.760012 256A 2.786381 257A 2.792090 258A 2.848374 259A 2.871759 260A 2.884617 261A 2.899195 262A 2.904490 263A 2.927664 264A 2.943448 265A 2.955664 266A 2.966664 267A 3.002562 268A 3.017059 269A 3.081338 270A 3.093719 271A 3.192095 272A 3.227542 273A 3.237115 274A 3.308011 275A 3.361950 276A 3.381816 277A 3.385140 278A 3.605893 279A 3.622423 280A 3.641172 281A 3.673646 282A 3.695938 283A 3.723777 284A 3.736957 285A 3.808696 286A 3.875921 287A 3.899575 288A 4.047223 289A 4.092587 290A 4.169029 291A 4.306843 292A 4.343367 293A 4.432030 294A 4.474800 295A 4.644898 296A 4.765650 297A 4.788612 298A 4.837628 299A 5.159512 300A 5.447794 301A 5.537405 302A 5.712544 303A 5.768783 304A 5.863235 305A 5.952663 306A 6.007064 307A 18.104537 308A 18.147129 309A 18.601488 310A 18.705263 311A 25.240795 312A 25.317246 313A 25.355156 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41180045057791 => Energetics <= Nuclear Repulsion Energy = 519.8452994161480092 One-Electron Energy = -1643.1587250900911386 Two-Electron Energy = 722.1057879281141823 DFT Exchange-Correlation Energy = -51.1922633347489295 Empirical Dispersion Energy = -0.0118993700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4118004505778572 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.9207365 289.0673742 1.1466377 Dipole Y : -31.0100666 30.8209115 -0.1891551 Dipole Z : 29.6672660 -30.5271983 -0.8599323 Magnitude : 1.4456975 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:02:07 2023 Module time: user time = 154.86 seconds = 2.58 minutes system time = 3.34 seconds = 0.06 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 18389.18 seconds = 306.49 minutes system time = 389.81 seconds = 6.50 minutes total time = 1833 seconds = 30.55 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:02:07 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.530190150127 0.810109148927 0.769796128248 12.000000000000 Gh(C) -6.926264787787 0.940673311567 1.639956080816 12.000000000000 Gh(C) -7.678831284280 -3.292735911577 0.230152688540 12.000000000000 Gh(N) -8.733509586969 -1.093408931181 1.349895239256 14.003074004430 Gh(C) -5.296647540799 -3.392800385953 -0.639898461359 12.000000000000 Gh(H) -7.553294749379 2.550826336853 2.780193462610 1.007825032230 Gh(H) -1.401277592078 2.750237747981 -0.174211788437 1.007825032230 Gh(N) -2.602364725276 2.527359099781 1.326504892632 14.003074004430 Gh(N) -3.671941350143 -1.254890638735 -0.699874181941 14.003074004430 Gh(H) -3.267375303523 4.240069848859 1.906092346665 1.007825032230 Gh(H) -1.823840490520 -1.701262799185 -0.329343264321 1.007825032230 Gh(H) -4.480067230137 -5.144590404662 -1.351029949354 1.007825032230 Gh(H) -10.282490404065 -0.501408220644 0.354491022498 1.007825032230 Gh(H) -8.884119789481 -4.946136990024 0.169341573148 1.007825032230 N 2.050680213343 -2.351169597448 -1.465190045946 14.003074004430 C 3.529955044302 -4.202379573583 -0.187081150887 12.000000000000 H 1.362270856729 1.411119695109 -4.438887105181 1.007825032230 C 3.069626535370 4.389696248693 -2.686977746261 12.000000000000 C 3.066011167986 0.146722959399 -1.212712836741 12.000000000000 H 2.449963912944 5.752281050549 -4.102462820371 1.007825032230 C 5.278321045566 -3.597961225914 1.546035200546 12.000000000000 H 6.277704766913 -5.054597624943 2.605054456775 1.007825032230 N 5.811094122266 -1.057372838082 2.242407788704 14.003074004430 C 4.802785489815 0.747213212002 0.532947696413 12.000000000000 H 7.699567499955 -0.790607833962 2.537620589024 1.007825032230 N 1.751884031971 2.035734901486 -2.654248877186 14.003074004430 N 5.515016364098 3.291679769895 1.024363954592 14.003074004430 H 1.840949566621 -2.817039732066 -3.344795392796 1.007825032230 H 5.695555166968 6.841036238443 -0.908926226249 1.007825032230 C 4.819756054089 4.980522025323 -0.952770875145 12.000000000000 H 7.394977030068 3.433866961677 1.439030860200 1.007825032230 H 3.046930274573 -6.170134766963 -0.581804152979 1.007825032230 Nuclear repulsion = 519.845299416148009 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661876 Total Blocks = 4780 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000088797596 0.000039342654 -0.000079273179 2 -0.000020516844 -0.000000599257 0.000026596439 3 -0.000017993279 -0.000004241144 0.000009130837 4 0.000004605231 -0.000000878057 -0.000001654858 5 -0.000041833759 0.000010578851 -0.000010230958 6 0.000001669309 0.000001348302 -0.000000568389 7 -0.000216091924 0.000316155101 0.000489783278 8 -0.000093187347 -0.000109840359 0.000171180673 9 -0.000195191183 0.000019735260 -0.000092117905 10 -0.000045282406 0.000002861588 0.000028401060 11 -0.000352976347 0.000041615051 0.000927906361 12 -0.000071760619 -0.000032535182 0.000013631616 13 -0.000000345736 -0.000000253713 0.000000070431 14 -0.000000146983 0.000000113932 -0.000000021108 15 0.000249856629 -0.000713616181 0.005215988383 16 -0.001379101126 0.001119818764 -0.002151351978 17 -0.000664322050 0.000149351373 0.000573080885 18 0.000592401833 0.000865684162 -0.000924737987 19 0.004648643151 -0.000286021742 0.003163663535 20 0.000030213347 0.000002300345 -0.000565883301 21 0.002101579150 0.000927381619 0.002246370909 22 0.000112388243 -0.000292698294 -0.000541915420 23 -0.000850204536 0.003123379476 -0.003375440448 24 0.001293088323 0.000116520217 0.003335341571 25 -0.001884806037 -0.000469865818 0.000380513384 26 -0.002641534017 0.000684551530 -0.003929374921 27 -0.000435024297 -0.004105231318 -0.001029966929 28 -0.000283659358 -0.001013924632 -0.004663276029 29 -0.000291848751 -0.000702119901 -0.000549506476 30 0.001667826178 0.001510433831 0.001932001261 31 -0.001077810179 0.000341838110 -0.000010578336 32 -0.000046420561 -0.001593541975 -0.000563209720 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:02:15 2023 Module time: user time = 75.99 seconds = 1.27 minutes system time = 1.68 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 18465.80 seconds = 307.76 minutes system time = 391.51 seconds = 6.53 minutes total time = 1841 seconds = 30.68 minutes Psi4 stopped on: Monday, 04 September 2023 03:02PM Psi4 wall time for execution: 0:00:23.66 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.269752508320 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.283620116976 -0.013867608656 -8.702055810368 -0.013867608656 -8.702055810368 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.53019015 0.81010915 0.76979613 6.000000 12.000000 -6.92626479 0.94067331 1.63995608 6.000000 12.000000 -7.67883128 -3.29273591 0.23015269 7.000000 14.003074 -8.73350959 -1.09340893 1.34989524 6.000000 12.000000 -5.29664754 -3.39280039 -0.63989846 1.000000 1.007825 -7.55329475 2.55082634 2.78019346 1.000000 1.007825 -1.40127759 2.75023775 -0.17421179 7.000000 14.003074 -2.60236473 2.52735910 1.32650489 7.000000 14.003074 -3.67194135 -1.25489064 -0.69987418 1.000000 1.007825 -3.26737530 4.24006985 1.90609235 1.000000 1.007825 -1.82384049 -1.70126280 -0.32934326 1.000000 1.007825 -4.48006723 -5.14459040 -1.35102995 1.000000 1.007825 -10.28249040 -0.50140822 0.35449102 1.000000 1.007825 -8.88411979 -4.94613699 0.16934157 7.000000 14.003074 2.05068021 -2.35116960 -1.46519005 6.000000 12.000000 3.52995504 -4.20237957 -0.18708115 1.000000 1.007825 1.36227086 1.41111970 -4.43888711 6.000000 12.000000 3.06962654 4.38969625 -2.68697775 6.000000 12.000000 3.06601117 0.14672296 -1.21271284 1.000000 1.007825 2.44996391 5.75228105 -4.10246282 6.000000 12.000000 5.27832105 -3.59796123 1.54603520 1.000000 1.007825 6.27770477 -5.05459762 2.60505446 7.000000 14.003074 5.81109412 -1.05737284 2.24240779 6.000000 12.000000 4.80278549 0.74721321 0.53294770 1.000000 1.007825 7.69956750 -0.79060783 2.53762059 7.000000 14.003074 1.75188403 2.03573490 -2.65424888 7.000000 14.003074 5.51501636 3.29167977 1.02436395 1.000000 1.007825 1.84094957 -2.81703973 -3.34479539 1.000000 1.007825 5.69555517 6.84103624 -0.90892623 6.000000 12.000000 4.81975605 4.98052203 -0.95277088 1.000000 1.007825 7.39497703 3.43386696 1.43903086 1.000000 1.007825 3.04693027 -6.17013477 -0.58180415 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.530190 -2.397273 Y(1) = 0.810109 0.428691 Z(1) = 0.769796 0.407359 X(2) = -6.926265 -3.665221 Y(2) = 0.940673 0.497783 Z(2) = 1.639956 0.867827 X(3) = -7.678831 -4.063463 Y(3) = -3.292736 -1.742441 Z(3) = 0.230153 0.121792 X(4) = -8.733510 -4.621574 Y(4) = -1.093409 -0.578607 Z(4) = 1.349895 0.714334 X(5) = -5.296648 -2.802865 Y(5) = -3.392800 -1.795393 Z(5) = -0.639898 -0.338620 X(6) = -7.553295 -3.997031 Y(6) = 2.550826 1.349839 Z(6) = 2.780193 1.471215 X(7) = -1.401278 -0.741524 Y(7) = 2.750238 1.455363 Z(7) = -0.174212 -0.092189 X(8) = -2.602365 -1.377112 Y(8) = 2.527359 1.337421 Z(8) = 1.326505 0.701956 X(9) = -3.671941 -1.943108 Y(9) = -1.254891 -0.664060 Z(9) = -0.699874 -0.370357 X(10) = -3.267375 -1.729021 Y(10) = 4.240070 2.243748 Z(10) = 1.906092 1.008661 X(11) = -1.823840 -0.965135 Y(11) = -1.701263 -0.900270 Z(11) = -0.329343 -0.174281 X(12) = -4.480067 -2.370749 Y(12) = -5.144590 -2.722400 Z(12) = -1.351030 -0.714934 X(13) = -10.282490 -5.441260 Y(13) = -0.501408 -0.265334 Z(13) = 0.354491 0.187589 X(14) = -8.884120 -4.701274 Y(14) = -4.946137 -2.617383 Z(14) = 0.169342 0.089612 X(15) = 2.050680 1.085173 Y(15) = -2.351170 -1.244185 Z(15) = -1.465190 -0.775345 X(16) = 3.529955 1.867972 Y(16) = -4.202380 -2.223804 Z(16) = -0.187081 -0.098999 X(17) = 1.362271 0.720883 Y(17) = 1.411120 0.746732 Z(17) = -4.438887 -2.348958 X(18) = 3.069627 1.624376 Y(18) = 4.389696 2.322927 Z(18) = -2.686978 -1.421887 X(19) = 3.066011 1.622463 Y(19) = 0.146723 0.077642 Z(19) = -1.212713 -0.641740 X(20) = 2.449964 1.296465 Y(20) = 5.752281 3.043976 Z(20) = -4.102463 -2.170930 X(21) = 5.278321 2.793167 Y(21) = -3.597961 -1.903959 Z(21) = 1.546035 0.818127 X(22) = 6.277705 3.322018 Y(22) = -5.054598 -2.674778 Z(22) = 2.605054 1.378535 X(23) = 5.811094 3.075099 Y(23) = -1.057373 -0.559538 Z(23) = 2.242408 1.186631 X(24) = 4.802785 2.541525 Y(24) = 0.747213 0.395408 Z(24) = 0.532948 0.282024 X(25) = 7.699567 4.074436 Y(25) = -0.790608 -0.418372 Z(25) = 2.537621 1.342851 X(26) = 1.751884 0.927057 Y(26) = 2.035735 1.077265 Z(26) = -2.654249 -1.404568 X(27) = 5.515016 2.918421 Y(27) = 3.291680 1.741882 Z(27) = 1.024364 0.542070 X(28) = 1.840950 0.974189 Y(28) = -2.817040 -1.490713 Z(28) = -3.344795 -1.769989 X(29) = 5.695555 3.013958 Y(29) = 6.841036 3.620120 Z(29) = -0.908926 -0.480983 X(30) = 4.819756 2.550505 Y(30) = 4.980522 2.635579 Z(30) = -0.952771 -0.504185 X(31) = 7.394977 3.913253 Y(31) = 3.433867 1.817124 Z(31) = 1.439031 0.761502 X(32) = 3.046930 1.612366 Y(32) = -6.170135 -3.265095 Z(32) = -0.581804 -0.307877 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.39727 -0.02742 -0.00327 -2.40054 Y(1) 0.42869 0.00624 -0.00106 0.42763 Z(1) 0.40736 0.01846 -0.00075 0.40660 X(2) -3.66522 -0.00713 -0.00150 -3.66673 Y(2) 0.49778 0.00614 -0.00135 0.49643 Z(2) 0.86783 0.00398 0.00109 0.86891 X(3) -4.06346 0.04935 -0.00141 -4.06488 Y(3) -1.74244 0.03664 0.00170 -1.74074 Z(3) 0.12179 -0.00652 0.00186 0.12365 X(4) -4.62157 0.00506 -0.00200 -4.62357 Y(4) -0.57861 0.02305 -0.00020 -0.57880 Z(4) 0.71433 0.01003 0.00021 0.71454 X(5) -2.80287 -0.00543 -0.00111 -2.80397 Y(5) -1.79539 0.01500 0.00058 -1.79481 Z(5) -0.33862 0.00404 0.00024 -0.33838 X(6) -3.99703 0.00653 -0.00180 -3.99883 Y(6) 1.34984 -0.01934 0.00041 1.35025 Z(6) 1.47122 -0.01255 -0.00114 1.47007 X(7) -0.74152 0.00211 -0.00733 -0.74886 Y(7) 1.45536 0.00221 0.00770 1.46307 Z(7) -0.09219 -0.00284 -0.00906 -0.10125 X(8) -1.37711 0.00189 -0.00301 -1.38012 Y(8) 1.33742 0.02392 -0.00109 1.33634 Z(8) 0.70196 0.00505 0.00226 0.70421 X(9) -1.94311 -0.00362 -0.00411 -1.94721 Y(9) -0.66406 -0.03047 -0.00287 -0.66693 Z(9) -0.37036 -0.01028 -0.00003 -0.37038 X(10) -1.72902 0.00382 0.00004 -1.72898 Y(10) 2.24375 -0.01826 -0.00625 2.23750 Z(10) 1.00866 0.00204 0.01177 1.02043 X(11) -0.96513 -0.00517 -0.00271 -0.96785 Y(11) -0.90027 0.00192 -0.00121 -0.90148 Z(11) -0.17428 -0.00296 -0.00019 -0.17447 X(12) -2.37075 0.00115 -0.00399 -2.37474 Y(12) -2.72240 -0.00906 -0.00010 -2.72250 Z(12) -0.71493 -0.00152 -0.00023 -0.71516 X(13) -5.44126 -0.00712 0.00070 -5.44056 Y(13) -0.26533 -0.00181 0.00171 -0.26363 Z(13) 0.18759 -0.00311 -0.00382 0.18377 X(14) -4.70127 -0.03218 -0.00308 -4.70435 Y(14) -2.61738 -0.04039 -0.00176 -2.61914 Z(14) 0.08961 -0.00082 0.00324 0.09285 X(15) 1.08517 -0.01075 0.00252 1.08769 Y(15) -1.24419 0.00202 0.00030 -1.24388 Z(15) -0.77535 -0.04585 -0.00439 -0.77973 X(16) 1.86797 0.02417 0.00228 1.87025 Y(16) -2.22380 -0.02355 -0.00113 -2.22494 Z(16) -0.09900 0.02906 0.00322 -0.09578 X(17) 0.72088 0.00327 0.00699 0.72787 Y(17) 0.74673 -0.00292 -0.00007 0.74666 Z(17) -2.34896 -0.00993 -0.00308 -2.35204 X(18) 1.62438 0.00714 0.00030 1.62468 Y(18) 2.32293 0.01232 0.00096 2.32389 Z(18) -1.42189 0.00443 -0.00064 -1.42253 X(19) 1.62246 -0.01328 0.00337 1.62583 Y(19) 0.07764 0.00429 0.00067 0.07831 Z(19) -0.64174 -0.01418 -0.00098 -0.64272 X(20) 1.29647 0.00048 0.00035 1.29681 Y(20) 3.04398 -0.00139 0.00105 3.04503 Z(20) -2.17093 0.00377 0.00252 -2.16841 X(21) 2.79317 -0.02183 -0.00124 2.79192 Y(21) -1.90396 -0.00323 0.00052 -1.90343 Z(21) 0.81813 -0.01923 0.00077 0.81890 X(22) 3.32202 -0.00153 -0.00417 3.31785 Y(22) -2.67478 0.00297 0.00082 -2.67396 Z(22) 1.37854 0.00368 0.00556 1.38410 X(23) 3.07510 0.00763 0.00186 3.07695 Y(23) -0.55954 -0.02410 -0.00101 -0.56055 Z(23) 1.18663 0.01418 -0.00135 1.18528 X(24) 2.54152 -0.00981 0.00208 2.54361 Y(24) 0.39541 -0.00078 -0.00025 0.39516 Z(24) 0.28202 -0.01572 -0.00258 0.27945 X(25) 4.07444 0.01291 0.00605 4.08048 Y(25) -0.41837 0.00431 -0.00099 -0.41936 Z(25) 1.34285 0.00021 -0.00680 1.33605 X(26) 0.92706 0.01242 0.00327 0.93032 Y(26) 1.07726 -0.00397 -0.00060 1.07666 Z(26) -1.40457 0.01623 -0.00104 -1.40561 X(27) 2.91842 0.00831 0.00087 2.91929 Y(27) 1.74188 0.03145 0.00120 1.74308 Z(27) 0.54207 -0.00471 -0.00165 0.54042 X(28) 0.97419 0.00669 0.00881 0.98300 Y(28) -1.49071 0.00760 -0.00030 -1.49102 Z(28) -1.76999 0.03010 -0.00135 -1.77134 X(29) 3.01396 0.00250 -0.00313 3.01083 Y(29) 3.62012 0.00536 0.00153 3.62165 Z(29) -0.48098 0.00382 0.00358 -0.47740 X(30) 2.55051 -0.01706 0.00121 2.55171 Y(30) 2.63558 -0.01848 0.00080 2.63638 Z(30) -0.50418 -0.00602 0.00236 -0.50182 X(31) 3.91325 0.00650 0.00457 3.91783 Y(31) 1.81712 -0.00156 -0.00098 1.81614 Z(31) 0.76150 0.00270 -0.00425 0.75725 X(32) 1.61237 0.00029 -0.00156 1.61080 Y(32) -3.26509 0.01405 0.00141 -3.26369 Z(32) -0.30788 0.00444 0.00463 -0.30325 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 21 -773.28362012 -2.42e-04 5.99e-03 1.84e-03 o 2.22e-02 6.05e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.4005417537 0.4276269857 0.4066042247 C -3.6667255474 0.4964336888 0.8689124424 C -4.0648753170 -1.7407369635 0.1236473282 N -4.6235704270 -0.5788031252 0.7145417371 C -2.8039738738 -1.7948116629 -0.3383771999 H -3.9988330573 1.3502509224 1.4700700443 H -0.7488564405 1.4630671527 -0.1012511529 N -1.3801221947 1.3363350179 0.7042149208 N -1.9472132089 -0.6669258659 -0.3703826086 H -1.7289820499 2.2374991223 1.0204264910 H -0.9678489972 -0.9014806472 -0.1744714864 H -2.3747366038 -2.7225042094 -0.7151643914 H -5.4405563980 -0.2636275510 0.1837717219 H -4.7043506952 -2.6191407228 0.0928489975 N 1.0876928633 -1.2438845995 -0.7797343823 C 1.8702521865 -2.2249352077 -0.0957768923 H 0.7278747552 0.7466636771 -2.3520367185 C 1.6246766583 2.3238880029 -1.4225319105 C 1.6258325953 0.0783108361 -0.6427204268 H 1.2968123579 3.0450270531 -2.1684106605 C 2.7919241030 -1.9034342181 0.8188986360 H 3.3178485800 -2.6739550064 1.3840960020 N 3.0769544339 -0.5605486192 1.1852770568 C 2.5436055672 0.3951575595 0.2794460070 H 4.0804830320 -0.4193632504 1.3360533124 N 0.9303234833 1.0766631351 -1.4056127770 N 2.9192879251 1.7430789961 0.5404185287 H 0.9830006493 -1.4910153099 -1.7713363127 H 3.0108324536 3.6216471071 -0.4774011535 C 2.5517126210 2.6363766284 -0.5018240535 H 3.9178282413 1.8161425877 0.7572547373 H 1.6108016973 -3.2636886057 -0.3032464103 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.400541753715 0.427626985668 0.406604224750 C -3.666725547365 0.496433688846 0.868912442433 C -4.064875316963 -1.740736963521 0.123647328181 N -4.623570427033 -0.578803125162 0.714541737088 C -2.803973873804 -1.794811662901 -0.338377199878 H -3.998833057295 1.350250922448 1.470070044337 H -0.748856440541 1.463067152738 -0.101251152928 N -1.380122194729 1.336335017859 0.704214920760 N -1.947213208853 -0.666925865916 -0.370382608588 H -1.728982049899 2.237499122256 1.020426490997 H -0.967848997160 -0.901480647214 -0.174471486414 H -2.374736603816 -2.722504209407 -0.715164391412 H -5.440556398002 -0.263627551012 0.183771721938 H -4.704350695211 -2.619140722792 0.092848997481 N 1.087692863294 -1.243884599465 -0.779734382284 C 1.870252186545 -2.224935207665 -0.095776892315 H 0.727874755238 0.746663677056 -2.352036718507 C 1.624676658286 2.323888002874 -1.422531910468 C 1.625832595284 0.078310836110 -0.642720426785 H 1.296812357853 3.045027053138 -2.168410660452 C 2.791924102988 -1.903434218072 0.818898636028 H 3.317848580011 -2.673955006427 1.384096001984 N 3.076954433947 -0.560548619170 1.185277056757 C 2.543605567150 0.395157559460 0.279446006982 H 4.080483031996 -0.419363250442 1.336053312380 N 0.930323483285 1.076663135138 -1.405612776982 N 2.919287925075 1.743078996122 0.540418528689 H 0.983000649330 -1.491015309906 -1.771336312661 H 3.010832453551 3.621647107098 -0.477401153499 C 2.551712621036 2.636376628383 -0.501824053528 H 3.917828241298 1.816142587701 0.757254737329 H 1.610801697283 -3.263688605651 -0.303246410349 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.536366467247523, 0.8080978867673538, 0.7683706262313938, -6.929107061738858, 0.9381237113693995, 1.6420065432017303, -7.681501083192899, -3.2895161175159897, 0.23365958640738632, -8.737281828857633, -1.0937793871143977, 1.3502881883047133, -5.298742684429303, -3.3917024896597012, -0.6394402348695718, -7.556699299715666, 2.551604444073398, 2.7780297690365043, -1.4151335799073879, 2.764796221827533, -0.19133694892129047, -2.6080529677026916, 2.5253071956121986, 1.3307733336974732, -3.67969967260576, -1.2603072325643103, -0.6999216918647228, -3.2673025501421837, 4.22826054701642, 1.9283265991462764, -1.8289695354310271, -1.703551530635135, -0.32970332602343705, -4.4876018013121355, -5.144787331184574, -1.3514648344487161, -10.281161562330288, -0.4981838705376358, 0.34727822406713, -8.88993441205578, -4.949458650109816, 0.1754591762618174], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:02:16 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.536366467248 0.808097886767 0.768370626231 12.000000000000 C -6.929107061739 0.938123711369 1.642006543202 12.000000000000 C -7.681501083193 -3.289516117516 0.233659586407 12.000000000000 N -8.737281828858 -1.093779387114 1.350288188305 14.003074004430 C -5.298742684429 -3.391702489660 -0.639440234870 12.000000000000 H -7.556699299716 2.551604444073 2.778029769037 1.007825032230 H -1.415133579907 2.764796221828 -0.191336948921 1.007825032230 N -2.608052967703 2.525307195612 1.330773333697 14.003074004430 N -3.679699672606 -1.260307232564 -0.699921691865 14.003074004430 H -3.267302550142 4.228260547016 1.928326599146 1.007825032230 H -1.828969535431 -1.703551530635 -0.329703326023 1.007825032230 H -4.487601801312 -5.144787331185 -1.351464834449 1.007825032230 H -10.281161562330 -0.498183870538 0.347278224067 1.007825032230 H -8.889934412056 -4.949458650110 0.175459176262 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12299 B = 0.01652 C = 0.01467 [cm^-1] Rotational constants: A = 3687.07502 B = 495.12885 C = 439.72338 [MHz] Nuclear repulsion = 295.528412152812336 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295578 Total Blocks = 2204 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4787 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0289 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.913 [GiB]. Minimum eigenvalue in the overlap matrix is 1.3839240061E-03. Reciprocal condition number of the overlap matrix is 2.4715304795E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.51628808118937 -3.20516e+02 0.00000e+00 @DF-RKS iter 1: -320.40854086172379 1.07747e-01 7.03748e-03 DIIS/ADIIS @DF-RKS iter 2: -320.23204207022923 1.76499e-01 8.47629e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85753434709227 -6.25492e-01 8.12084e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85990154189477 -2.36719e-03 6.05132e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86292374691777 -3.02221e-03 1.70340e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86315843705313 -2.34690e-04 6.78205e-05 DIIS @DF-RKS iter 7: -320.86319638984844 -3.79528e-05 4.78144e-06 DIIS @DF-RKS iter 8: -320.86319653001760 -1.40169e-07 2.81459e-06 DIIS @DF-RKS iter 9: -320.86319659446332 -6.44457e-08 6.15226e-07 DIIS @DF-RKS iter 10: -320.86319659728838 -2.82506e-09 1.21202e-07 DIIS @DF-RKS iter 11: -320.86319659739513 -1.06752e-10 5.95206e-08 DIIS @DF-RKS iter 12: -320.86319659742475 -2.96154e-11 1.29263e-08 DIIS @DF-RKS iter 13: -320.86319659742622 -1.47793e-12 7.58183e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000014391 ; deviation = 1.439e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338305 2A -14.336672 3A -14.320473 4A -10.237700 5A -10.200274 6A -10.194054 7A -10.179839 8A -0.960553 9A -0.900321 10A -0.872289 11A -0.734074 12A -0.681004 13A -0.612538 14A -0.535684 15A -0.515541 16A -0.508117 17A -0.468353 18A -0.450238 19A -0.426172 20A -0.403667 21A -0.382577 22A -0.361448 23A -0.314096 24A -0.281528 25A -0.221262 26A -0.144934 Virtual: 27A 0.026315 28A 0.049093 29A 0.062142 30A 0.086311 31A 0.101031 32A 0.109959 33A 0.114442 34A 0.142839 35A 0.146191 36A 0.209100 37A 0.241068 38A 0.266645 39A 0.324923 40A 0.341509 41A 0.407144 42A 0.424127 43A 0.442062 44A 0.473205 45A 0.484058 46A 0.490746 47A 0.523128 48A 0.530185 49A 0.541626 50A 0.568165 51A 0.584391 52A 0.599370 53A 0.604918 54A 0.616445 55A 0.627243 56A 0.653599 57A 0.666394 58A 0.691719 59A 0.703634 60A 0.763236 61A 0.773961 62A 0.796717 63A 0.824603 64A 0.828340 65A 0.848033 66A 0.878547 67A 0.899298 68A 0.908876 69A 0.953677 70A 0.975369 71A 1.016700 72A 1.027705 73A 1.034312 74A 1.058451 75A 1.073486 76A 1.132242 77A 1.159079 78A 1.234383 79A 1.291187 80A 1.319121 81A 1.353651 82A 1.393205 83A 1.433470 84A 1.452556 85A 1.458700 86A 1.498440 87A 1.530540 88A 1.551026 89A 1.569913 90A 1.583341 91A 1.606105 92A 1.628925 93A 1.656535 94A 1.660883 95A 1.703012 96A 1.728161 97A 1.745515 98A 1.753169 99A 1.799709 100A 1.811208 101A 1.836681 102A 1.869386 103A 1.929606 104A 1.941008 105A 1.973457 106A 2.000395 107A 2.013570 108A 2.025404 109A 2.051528 110A 2.083651 111A 2.088286 112A 2.132938 113A 2.167399 114A 2.227863 115A 2.308689 116A 2.366700 117A 2.399475 118A 2.436426 119A 2.501453 120A 2.525089 121A 2.570258 122A 2.584907 123A 2.606060 124A 2.631110 125A 2.690728 126A 2.707232 127A 2.771622 128A 2.825904 129A 2.845933 130A 2.932286 131A 2.969513 132A 3.146590 133A 3.376222 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86319659742622 => Energetics <= Nuclear Repulsion Energy = 295.5284121528123364 One-Electron Energy = -1019.3762239665597917 Two-Electron Energy = 439.4892297193079571 DFT Exchange-Correlation Energy = -36.4970737829866607 Empirical Dispersion Energy = -0.0075407200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8631965974262243 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 290.0202311 -289.5763478 0.4438833 Dipole Y : 31.6138939 -31.1627582 0.4511357 Dipole Z : -29.6758752 29.2521466 -0.4237286 Magnitude : 0.7616441 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:02:19 2023 Module time: user time = 39.63 seconds = 0.66 minutes system time = 0.45 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 18510.49 seconds = 308.51 minutes system time = 392.13 seconds = 6.54 minutes total time = 1845 seconds = 30.75 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:02:19 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.536366467248 0.808097886767 0.768370626231 12.000000000000 C -6.929107061739 0.938123711369 1.642006543202 12.000000000000 C -7.681501083193 -3.289516117516 0.233659586407 12.000000000000 N -8.737281828858 -1.093779387114 1.350288188305 14.003074004430 C -5.298742684429 -3.391702489660 -0.639440234870 12.000000000000 H -7.556699299716 2.551604444073 2.778029769037 1.007825032230 H -1.415133579907 2.764796221828 -0.191336948921 1.007825032230 N -2.608052967703 2.525307195612 1.330773333697 14.003074004430 N -3.679699672606 -1.260307232564 -0.699921691865 14.003074004430 H -3.267302550142 4.228260547016 1.928326599146 1.007825032230 H -1.828969535431 -1.703551530635 -0.329703326023 1.007825032230 H -4.487601801312 -5.144787331185 -1.351464834449 1.007825032230 H -10.281161562330 -0.498183870538 0.347278224067 1.007825032230 H -8.889934412056 -4.949458650110 0.175459176262 1.007825032230 Nuclear repulsion = 295.528412152812336 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295578 Total Blocks = 2204 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.005517323679 0.001127778168 -0.002538390952 2 0.001221529532 0.000486045364 -0.000201436419 3 -0.006492073013 -0.001794862365 0.001460146370 4 -0.001735863727 -0.005387165986 -0.000842692386 5 0.005121600095 0.004534666040 -0.000649689565 6 -0.000810261255 0.002278606303 0.002229865308 7 0.007108438500 -0.002490677202 -0.005583329213 8 -0.009875304740 -0.000278967461 0.005337600312 9 -0.007389711545 -0.000535002780 0.003390362375 10 -0.000462028406 -0.000616995572 -0.000009641175 11 0.005081670830 -0.000818012542 -0.002522743500 12 0.000078293670 0.000720198748 0.000435995285 13 0.000701401772 0.000232665833 -0.000786746777 14 0.001937815672 0.002546994690 0.000287526360 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:02:20 2023 Module time: user time = 12.06 seconds = 0.20 minutes system time = 0.26 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 18522.82 seconds = 308.71 minutes system time = 392.40 seconds = 6.54 minutes total time = 1846 seconds = 30.77 minutes Psi4 stopped on: Monday, 04 September 2023 03:02PM Psi4 wall time for execution: 0:00:04.91 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0554416202411923, -2.3506012246634453, -1.4734844331196313, 3.5342644181086675, -4.2045181893749515, -0.18099209562280422, 1.3754839410335302, 1.4109898574628923, -4.444705234998961, 3.0701939265836997, 4.391511871668562, -2.688195715508307, 3.072378330929985, 0.14798603290274978, -1.2145655818608934, 2.450620192451885, 5.754267175040966, -4.097702275776509, 5.275971917712091, -3.5969693699818226, 1.5474941466036227, 6.269825141960362, -5.053042633943655, 2.6155623750915433, 5.81460118067368, -1.0592833702353035, 2.2398490200586227, 4.806717893104148, 0.7467395637840422, 0.5280764200487313, 7.710995390049641, -0.7924816904163251, 2.5247748494088476, 1.7580565914914397, 2.0345984547874854, -2.656223186941155, 5.5166546597481085, 3.293941917707846, 1.0212430123448568, 1.8576020083801887, -2.817610584586217, -3.3473405070079747, 5.689648746852256, 6.843921155471019, -0.9021574320914986, 4.822038004632661, 4.982029791202344, -0.9483100243351077, 7.403622382636613, 3.432012095535, 1.4310040607580985, 3.04397405028671, -6.167477623457751, -0.5730526640874472], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:02:21 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.055441620241 -2.350601224663 -1.473484433120 14.003074004430 C 3.534264418109 -4.204518189375 -0.180992095623 12.000000000000 H 1.375483941034 1.410989857463 -4.444705234999 1.007825032230 C 3.070193926584 4.391511871669 -2.688195715508 12.000000000000 C 3.072378330930 0.147986032903 -1.214565581861 12.000000000000 H 2.450620192452 5.754267175041 -4.097702275777 1.007825032230 C 5.275971917712 -3.596969369982 1.547494146604 12.000000000000 H 6.269825141960 -5.053042633944 2.615562375092 1.007825032230 N 5.814601180674 -1.059283370235 2.239849020059 14.003074004430 C 4.806717893104 0.746739563784 0.528076420049 12.000000000000 H 7.710995390050 -0.792481690416 2.524774849409 1.007825032230 N 1.758056591491 2.034598454787 -2.656223186941 14.003074004430 N 5.516654659748 3.293941917708 1.021243012345 14.003074004430 H 1.857602008380 -2.817610584586 -3.347340507008 1.007825032230 H 5.689648746852 6.843921155471 -0.902157432091 1.007825032230 C 4.822038004633 4.982029791202 -0.948310024335 12.000000000000 H 7.403622382637 3.432012095535 1.431004060758 1.007825032230 H 3.043974050287 -6.167477623458 -0.573052664087 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03458 B = 0.02103 C = 0.01524 [cm^-1] Rotational constants: A = 1036.71311 B = 630.40028 C = 456.86349 [MHz] Nuclear repulsion = 519.874844398880441 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375883 Total Blocks = 2761 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.169 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4268 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6296 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.419 [GiB]. Minimum eigenvalue in the overlap matrix is 9.5556113565E-04. Reciprocal condition number of the overlap matrix is 1.7016416465E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.23108048916515 -4.52231e+02 0.00000e+00 @DF-RKS iter 1: -451.87966794237127 3.51413e-01 5.51828e-03 DIIS/ADIIS @DF-RKS iter 2: -451.68954394496177 1.90124e-01 6.65125e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40035501997744 -7.10811e-01 6.32932e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40527575142079 -4.92073e-03 2.91563e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40656305179726 -1.28730e-03 7.09139e-05 DIIS @DF-RKS iter 6: -452.40663664573248 -7.35939e-05 1.33352e-05 DIIS @DF-RKS iter 7: -452.40663886177384 -2.21604e-06 5.55166e-06 DIIS @DF-RKS iter 8: -452.40663932738283 -4.65609e-07 1.77478e-06 DIIS @DF-RKS iter 9: -452.40663936947539 -4.20926e-08 8.55288e-07 DIIS @DF-RKS iter 10: -452.40663938159241 -1.21170e-08 2.32402e-07 DIIS @DF-RKS iter 11: -452.40663938222741 -6.34998e-10 1.63099e-07 DIIS @DF-RKS iter 12: -452.40663938268108 -4.53667e-10 3.04500e-08 DIIS @DF-RKS iter 13: -452.40663938269591 -1.48361e-11 1.23991e-08 DIIS @DF-RKS iter 14: -452.40663938269836 -2.44427e-12 4.73282e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999510450 ; deviation = -4.895e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339983 2A -14.338902 3A -14.338360 4A -14.337355 5A -10.226105 6A -10.224115 7A -10.205582 8A -10.204436 9A -10.204387 10A -10.203699 11A -0.977863 12A -0.924138 13A -0.920310 14A -0.870830 15A -0.758740 16A -0.704756 17A -0.690551 18A -0.634031 19A -0.557200 20A -0.548944 21A -0.523549 22A -0.510093 23A -0.479266 24A -0.474479 25A -0.448461 26A -0.439491 27A -0.420703 28A -0.408276 29A -0.361282 30A -0.360254 31A -0.350425 32A -0.339742 33A -0.288857 34A -0.261259 35A -0.179023 36A -0.130640 Virtual: 37A 0.009023 38A 0.040913 39A 0.049595 40A 0.057269 41A 0.064146 42A 0.095462 43A 0.106278 44A 0.120966 45A 0.124336 46A 0.128337 47A 0.160235 48A 0.180023 49A 0.222125 50A 0.230148 51A 0.236547 52A 0.294160 53A 0.297049 54A 0.333984 55A 0.374448 56A 0.397299 57A 0.421615 58A 0.435133 59A 0.462058 60A 0.462995 61A 0.465031 62A 0.481556 63A 0.489358 64A 0.492036 65A 0.510339 66A 0.545024 67A 0.550483 68A 0.560368 69A 0.563953 70A 0.577355 71A 0.579414 72A 0.584943 73A 0.598299 74A 0.629560 75A 0.639155 76A 0.642526 77A 0.652643 78A 0.670007 79A 0.676091 80A 0.694487 81A 0.736791 82A 0.738890 83A 0.760925 84A 0.767509 85A 0.772971 86A 0.825002 87A 0.838147 88A 0.851806 89A 0.887499 90A 0.891996 91A 0.935266 92A 0.946675 93A 0.973434 94A 0.981975 95A 1.007292 96A 1.014588 97A 1.028413 98A 1.030538 99A 1.039342 100A 1.053173 101A 1.061858 102A 1.077432 103A 1.123391 104A 1.144453 105A 1.172046 106A 1.256738 107A 1.272535 108A 1.324473 109A 1.331267 110A 1.345349 111A 1.402747 112A 1.412724 113A 1.416507 114A 1.425012 115A 1.447584 116A 1.493471 117A 1.502269 118A 1.541535 119A 1.564933 120A 1.567328 121A 1.578869 122A 1.582716 123A 1.618281 124A 1.628419 125A 1.630930 126A 1.631337 127A 1.632873 128A 1.660578 129A 1.683585 130A 1.698592 131A 1.711855 132A 1.739234 133A 1.766002 134A 1.776431 135A 1.826825 136A 1.830275 137A 1.842243 138A 1.844998 139A 1.912886 140A 1.934161 141A 1.944556 142A 1.959412 143A 1.975887 144A 1.977824 145A 1.990985 146A 2.030489 147A 2.058735 148A 2.060189 149A 2.092118 150A 2.114641 151A 2.129336 152A 2.174892 153A 2.206507 154A 2.226033 155A 2.265717 156A 2.351670 157A 2.372759 158A 2.380022 159A 2.409594 160A 2.431640 161A 2.441749 162A 2.461188 163A 2.527461 164A 2.541270 165A 2.547634 166A 2.593506 167A 2.615132 168A 2.622947 169A 2.687429 170A 2.713357 171A 2.719463 172A 2.754963 173A 2.870684 174A 2.900663 175A 2.904773 176A 2.924011 177A 2.944673 178A 2.995475 179A 3.361632 180A 3.382694 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40663938269836 => Energetics <= Nuclear Repulsion Energy = 519.8748443988804411 One-Electron Energy = -1643.3708612828672813 Two-Electron Energy = 722.3040516128265836 DFT Exchange-Correlation Energy = -51.2027739315381254 Empirical Dispersion Energy = -0.0119001800000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4066393826983585 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -288.3093932 289.3044372 0.9950440 Dipole Y : -31.0482175 30.8418464 -0.2063711 Dipole Z : 29.7521720 -30.6128830 -0.8607110 Magnitude : 1.3317376 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:02:27 2023 Module time: user time = 63.70 seconds = 1.06 minutes system time = 0.78 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 18587.46 seconds = 309.79 minutes system time = 393.22 seconds = 6.55 minutes total time = 1853 seconds = 30.88 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:02:27 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.055441620241 -2.350601224663 -1.473484433120 14.003074004430 C 3.534264418109 -4.204518189375 -0.180992095623 12.000000000000 H 1.375483941034 1.410989857463 -4.444705234999 1.007825032230 C 3.070193926584 4.391511871669 -2.688195715508 12.000000000000 C 3.072378330930 0.147986032903 -1.214565581861 12.000000000000 H 2.450620192452 5.754267175041 -4.097702275777 1.007825032230 C 5.275971917712 -3.596969369982 1.547494146604 12.000000000000 H 6.269825141960 -5.053042633944 2.615562375092 1.007825032230 N 5.814601180674 -1.059283370235 2.239849020059 14.003074004430 C 4.806717893104 0.746739563784 0.528076420049 12.000000000000 H 7.710995390050 -0.792481690416 2.524774849409 1.007825032230 N 1.758056591491 2.034598454787 -2.656223186941 14.003074004430 N 5.516654659748 3.293941917708 1.021243012345 14.003074004430 H 1.857602008380 -2.817610584586 -3.347340507008 1.007825032230 H 5.689648746852 6.843921155471 -0.902157432091 1.007825032230 C 4.822038004633 4.982029791202 -0.948310024335 12.000000000000 H 7.403622382637 3.432012095535 1.431004060758 1.007825032230 H 3.043974050287 -6.167477623458 -0.573052664087 1.007825032230 Nuclear repulsion = 519.874844398880441 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375883 Total Blocks = 2761 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002274881775 0.000263656026 0.001289655360 2 0.003182161353 -0.001371314520 0.002433318005 3 -0.001159157147 0.000197395111 0.000268191336 4 -0.001357739017 0.001687792432 -0.004228753238 5 0.007578787050 0.001274615704 0.004403493855 6 0.000484303550 -0.000916072491 0.000518099771 7 -0.001023345132 0.001584874251 -0.000890810474 8 0.000319351764 -0.000554852975 -0.000343456726 9 -0.003531857950 0.001139353695 -0.004211390087 10 0.000121129421 -0.000204916628 0.002131133692 11 0.000401334362 0.000143686019 0.000785883961 12 -0.002757868541 0.000110488862 -0.001306573578 13 -0.003906193715 -0.003175642409 -0.003837402435 14 -0.000669140255 -0.000381904342 -0.001727274773 15 -0.000766471115 -0.001465139498 -0.000679963218 16 0.004482358246 0.001448203336 0.005330523199 17 0.000906159449 0.000417016000 0.000543387071 18 -0.000017214994 -0.000228566580 -0.000483718971 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:02:29 2023 Module time: user time = 22.83 seconds = 0.38 minutes system time = 0.51 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 18610.75 seconds = 310.18 minutes system time = 393.75 seconds = 6.56 minutes total time = 1855 seconds = 30.92 minutes Psi4 stopped on: Monday, 04 September 2023 03:02PM Psi4 wall time for execution: 0:00:08.31 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.536366467247523, 0.8080978867673538, 0.7683706262313938, -6.929107061738858, 0.9381237113693995, 1.6420065432017303, -7.681501083192899, -3.2895161175159897, 0.23365958640738632, -8.737281828857633, -1.0937793871143977, 1.3502881883047133, -5.298742684429303, -3.3917024896597012, -0.6394402348695718, -7.556699299715666, 2.551604444073398, 2.7780297690365043, -1.4151335799073879, 2.764796221827533, -0.19133694892129047, -2.6080529677026916, 2.5253071956121986, 1.3307733336974732, -3.67969967260576, -1.2603072325643103, -0.6999216918647228, -3.2673025501421837, 4.22826054701642, 1.9283265991462764, -1.8289695354310271, -1.703551530635135, -0.32970332602343705, -4.4876018013121355, -5.144787331184574, -1.3514648344487161, -10.281161562330288, -0.4981838705376358, 0.34727822406713, -8.88993441205578, -4.949458650109816, 0.1754591762618174, 2.0554416202411923, -2.3506012246634453, -1.4734844331196313, 3.5342644181086675, -4.2045181893749515, -0.18099209562280422, 1.3754839410335302, 1.4109898574628923, -4.444705234998961, 3.0701939265836997, 4.391511871668562, -2.688195715508307, 3.072378330929985, 0.14798603290274978, -1.2145655818608934, 2.450620192451885, 5.754267175040966, -4.097702275776509, 5.275971917712091, -3.5969693699818226, 1.5474941466036227, 6.269825141960362, -5.053042633943655, 2.6155623750915433, 5.81460118067368, -1.0592833702353035, 2.2398490200586227, 4.806717893104148, 0.7467395637840422, 0.5280764200487313, 7.710995390049641, -0.7924816904163251, 2.5247748494088476, 1.7580565914914397, 2.0345984547874854, -2.656223186941155, 5.5166546597481085, 3.293941917707846, 1.0212430123448568, 1.8576020083801887, -2.817610584586217, -3.3473405070079747, 5.689648746852256, 6.843921155471019, -0.9021574320914986, 4.822038004632661, 4.982029791202344, -0.9483100243351077, 7.403622382636613, 3.432012095535, 1.4310040607580985, 3.04397405028671, -6.167477623457751, -0.5730526640874472], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:02:29 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.536366467248 0.808097886767 0.768370626231 12.000000000000 C -6.929107061739 0.938123711369 1.642006543202 12.000000000000 C -7.681501083193 -3.289516117516 0.233659586407 12.000000000000 N -8.737281828858 -1.093779387114 1.350288188305 14.003074004430 C -5.298742684429 -3.391702489660 -0.639440234870 12.000000000000 H -7.556699299716 2.551604444073 2.778029769037 1.007825032230 H -1.415133579907 2.764796221828 -0.191336948921 1.007825032230 N -2.608052967703 2.525307195612 1.330773333697 14.003074004430 N -3.679699672606 -1.260307232564 -0.699921691865 14.003074004430 H -3.267302550142 4.228260547016 1.928326599146 1.007825032230 H -1.828969535431 -1.703551530635 -0.329703326023 1.007825032230 H -4.487601801312 -5.144787331185 -1.351464834449 1.007825032230 H -10.281161562330 -0.498183870538 0.347278224067 1.007825032230 H -8.889934412056 -4.949458650110 0.175459176262 1.007825032230 N 2.055441620241 -2.350601224663 -1.473484433120 14.003074004430 C 3.534264418109 -4.204518189375 -0.180992095623 12.000000000000 H 1.375483941034 1.410989857463 -4.444705234999 1.007825032230 C 3.070193926584 4.391511871669 -2.688195715508 12.000000000000 C 3.072378330930 0.147986032903 -1.214565581861 12.000000000000 H 2.450620192452 5.754267175041 -4.097702275777 1.007825032230 C 5.275971917712 -3.596969369982 1.547494146604 12.000000000000 H 6.269825141960 -5.053042633944 2.615562375092 1.007825032230 N 5.814601180674 -1.059283370235 2.239849020059 14.003074004430 C 4.806717893104 0.746739563784 0.528076420049 12.000000000000 H 7.710995390050 -0.792481690416 2.524774849409 1.007825032230 N 1.758056591491 2.034598454787 -2.656223186941 14.003074004430 N 5.516654659748 3.293941917708 1.021243012345 14.003074004430 H 1.857602008380 -2.817610584586 -3.347340507008 1.007825032230 H 5.689648746852 6.843921155471 -0.902157432091 1.007825032230 C 4.822038004633 4.982029791202 -0.948310024335 12.000000000000 H 7.403622382637 3.432012095535 1.431004060758 1.007825032230 H 3.043974050287 -6.167477623458 -0.573052664087 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02676 B = 0.00904 C = 0.00763 [cm^-1] Rotational constants: A = 802.36248 B = 271.14323 C = 228.81399 [MHz] Nuclear repulsion = 1190.243430128077989 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661913 Total Blocks = 4785 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.939 GiB; user supplied 2.482 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2541 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.9124 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.106 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2395242558E-04. Reciprocal condition number of the overlap matrix is 1.6223879957E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.82192094466222 -7.72822e+02 0.00000e+00 @DF-RKS iter 1: -772.33520875874092 4.86712e-01 4.31121e-03 DIIS/ADIIS @DF-RKS iter 2: -771.91297280793697 4.22236e-01 5.25840e-03 DIIS/ADIIS @DF-RKS iter 3: -773.26947072056498 -1.35650e+00 6.42812e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27959600385782 -1.01253e-02 4.56132e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28866232895757 -9.06633e-03 1.77474e-04 DIIS/ADIIS @DF-RKS iter 6: -773.29016836759547 -1.50604e-03 5.49331e-05 DIIS @DF-RKS iter 7: -773.29030946659771 -1.41099e-04 7.76946e-06 DIIS @DF-RKS iter 8: -773.29031175492503 -2.28833e-06 3.34400e-06 DIIS @DF-RKS iter 9: -773.29031225185031 -4.96925e-07 1.05116e-06 DIIS @DF-RKS iter 10: -773.29031229900977 -4.71595e-08 4.12387e-07 DIIS @DF-RKS iter 11: -773.29031230644523 -7.43546e-09 1.57976e-07 DIIS @DF-RKS iter 12: -773.29031230760791 -1.16268e-09 5.87153e-08 DIIS @DF-RKS iter 13: -773.29031230777309 -1.65187e-10 1.81002e-08 DIIS @DF-RKS iter 14: -773.29031230778776 -1.46656e-11 7.08754e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000574939 ; deviation = 5.749e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.359543 2A -14.358831 3A -14.355271 4A -14.355049 5A -14.306164 6A -14.300618 7A -14.299843 8A -10.244494 9A -10.239935 10A -10.220671 11A -10.219879 12A -10.218918 13A -10.217615 14A -10.211464 15A -10.180234 16A -10.174022 17A -10.153794 18A -0.995305 19A -0.942426 20A -0.937455 21A -0.932117 22A -0.888653 23A -0.875477 24A -0.843252 25A -0.774344 26A -0.720013 27A -0.710870 28A -0.707209 29A -0.656166 30A -0.650539 31A -0.587984 32A -0.573371 33A -0.564278 34A -0.539755 35A -0.526867 36A -0.509793 37A -0.496700 38A -0.491551 39A -0.488394 40A -0.483917 41A -0.464952 42A -0.455310 43A -0.444656 44A -0.435313 45A -0.425619 46A -0.420954 47A -0.402994 48A -0.385722 49A -0.376082 50A -0.375319 51A -0.365963 52A -0.356061 53A -0.352457 54A -0.339355 55A -0.307553 56A -0.288773 57A -0.276547 58A -0.257676 59A -0.197231 60A -0.195519 61A -0.150046 62A -0.121068 Virtual: 63A -0.006784 64A 0.028133 65A 0.037534 66A 0.041533 67A 0.047964 68A 0.050326 69A 0.083268 70A 0.084744 71A 0.090252 72A 0.098707 73A 0.103577 74A 0.109235 75A 0.114204 76A 0.121838 77A 0.127246 78A 0.145963 79A 0.149365 80A 0.151974 81A 0.165899 82A 0.180461 83A 0.195136 84A 0.206228 85A 0.215106 86A 0.221829 87A 0.242053 88A 0.267074 89A 0.277280 90A 0.283445 91A 0.290624 92A 0.320424 93A 0.347334 94A 0.361281 95A 0.365819 96A 0.382368 97A 0.405055 98A 0.420308 99A 0.426743 100A 0.438757 101A 0.443962 102A 0.448691 103A 0.450415 104A 0.460324 105A 0.468647 106A 0.477213 107A 0.481047 108A 0.494480 109A 0.503957 110A 0.508992 111A 0.519188 112A 0.527250 113A 0.535536 114A 0.545214 115A 0.546824 116A 0.555423 117A 0.558929 118A 0.564215 119A 0.570913 120A 0.583091 121A 0.585695 122A 0.592254 123A 0.600181 124A 0.611712 125A 0.611837 126A 0.624763 127A 0.630215 128A 0.636820 129A 0.643506 130A 0.646395 131A 0.651551 132A 0.658293 133A 0.665547 134A 0.667387 135A 0.685821 136A 0.704441 137A 0.707157 138A 0.722830 139A 0.728638 140A 0.742022 141A 0.745116 142A 0.761418 143A 0.769271 144A 0.777335 145A 0.787624 146A 0.807384 147A 0.827417 148A 0.829106 149A 0.854508 150A 0.864835 151A 0.875474 152A 0.880966 153A 0.885473 154A 0.896504 155A 0.904065 156A 0.925839 157A 0.932604 158A 0.940392 159A 0.960916 160A 0.964159 161A 0.978048 162A 0.985444 163A 0.994421 164A 0.999977 165A 1.006751 166A 1.014196 167A 1.026066 168A 1.029267 169A 1.036524 170A 1.044769 171A 1.047506 172A 1.059062 173A 1.067646 174A 1.069764 175A 1.088334 176A 1.099847 177A 1.111093 178A 1.130709 179A 1.137586 180A 1.158521 181A 1.163844 182A 1.189114 183A 1.254745 184A 1.259001 185A 1.295719 186A 1.308279 187A 1.320606 188A 1.326245 189A 1.341011 190A 1.361310 191A 1.379987 192A 1.388107 193A 1.407008 194A 1.416152 195A 1.416800 196A 1.433045 197A 1.441294 198A 1.463499 199A 1.477649 200A 1.482187 201A 1.485666 202A 1.496637 203A 1.522619 204A 1.540914 205A 1.551728 206A 1.554868 207A 1.559597 208A 1.562940 209A 1.575783 210A 1.576241 211A 1.597129 212A 1.605627 213A 1.615557 214A 1.616576 215A 1.618292 216A 1.627561 217A 1.628915 218A 1.638599 219A 1.652490 220A 1.665436 221A 1.684442 222A 1.687247 223A 1.694841 224A 1.703672 225A 1.714230 226A 1.722806 227A 1.736188 228A 1.749099 229A 1.762145 230A 1.763808 231A 1.785813 232A 1.804524 233A 1.814269 234A 1.822257 235A 1.826675 236A 1.830153 237A 1.851954 238A 1.863905 239A 1.870694 240A 1.902855 241A 1.913745 242A 1.920943 243A 1.934058 244A 1.945511 245A 1.954060 246A 1.962792 247A 1.970115 248A 1.979971 249A 1.991240 250A 2.010674 251A 2.017623 252A 2.034410 253A 2.046137 254A 2.064282 255A 2.068010 256A 2.085757 257A 2.095016 258A 2.102986 259A 2.106404 260A 2.119670 261A 2.132513 262A 2.143714 263A 2.161064 264A 2.194424 265A 2.201531 266A 2.227323 267A 2.246117 268A 2.261689 269A 2.292784 270A 2.334820 271A 2.344985 272A 2.360460 273A 2.371281 274A 2.392172 275A 2.402212 276A 2.417574 277A 2.426922 278A 2.430737 279A 2.449254 280A 2.465656 281A 2.519826 282A 2.530330 283A 2.540879 284A 2.557060 285A 2.562884 286A 2.593238 287A 2.596465 288A 2.607078 289A 2.609143 290A 2.631371 291A 2.642143 292A 2.662310 293A 2.684919 294A 2.705475 295A 2.709573 296A 2.723973 297A 2.743036 298A 2.752287 299A 2.817348 300A 2.856484 301A 2.871512 302A 2.892929 303A 2.896856 304A 2.916760 305A 2.930401 306A 2.951639 307A 2.968602 308A 2.985210 309A 3.013042 310A 3.189185 311A 3.346721 312A 3.367758 313A 3.406516 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.29031230778776 => Energetics <= Nuclear Repulsion Energy = 1190.2434301280779891 One-Electron Energy = -3412.5679610995089206 Two-Electron Energy = 1536.7707831345644536 DFT Exchange-Correlation Energy = -87.7092911209211934 Empirical Dispersion Energy = -0.0272733500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2903123077878718 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.5959082 -0.2719106 2.3239976 Dipole Y : 0.6337287 -0.3209118 0.3128169 Dipole Z : 0.0577926 -1.3607365 -1.3029439 Magnitude : 2.6826260 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:02:46 2023 Module time: user time = 178.99 seconds = 2.98 minutes system time = 4.32 seconds = 0.07 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 18790.76 seconds = 313.18 minutes system time = 398.11 seconds = 6.64 minutes total time = 1872 seconds = 31.20 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:02:46 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.536366467248 0.808097886767 0.768370626231 12.000000000000 C -6.929107061739 0.938123711369 1.642006543202 12.000000000000 C -7.681501083193 -3.289516117516 0.233659586407 12.000000000000 N -8.737281828858 -1.093779387114 1.350288188305 14.003074004430 C -5.298742684429 -3.391702489660 -0.639440234870 12.000000000000 H -7.556699299716 2.551604444073 2.778029769037 1.007825032230 H -1.415133579907 2.764796221828 -0.191336948921 1.007825032230 N -2.608052967703 2.525307195612 1.330773333697 14.003074004430 N -3.679699672606 -1.260307232564 -0.699921691865 14.003074004430 H -3.267302550142 4.228260547016 1.928326599146 1.007825032230 H -1.828969535431 -1.703551530635 -0.329703326023 1.007825032230 H -4.487601801312 -5.144787331185 -1.351464834449 1.007825032230 H -10.281161562330 -0.498183870538 0.347278224067 1.007825032230 H -8.889934412056 -4.949458650110 0.175459176262 1.007825032230 N 2.055441620241 -2.350601224663 -1.473484433120 14.003074004430 C 3.534264418109 -4.204518189375 -0.180992095623 12.000000000000 H 1.375483941034 1.410989857463 -4.444705234999 1.007825032230 C 3.070193926584 4.391511871669 -2.688195715508 12.000000000000 C 3.072378330930 0.147986032903 -1.214565581861 12.000000000000 H 2.450620192452 5.754267175041 -4.097702275777 1.007825032230 C 5.275971917712 -3.596969369982 1.547494146604 12.000000000000 H 6.269825141960 -5.053042633944 2.615562375092 1.007825032230 N 5.814601180674 -1.059283370235 2.239849020059 14.003074004430 C 4.806717893104 0.746739563784 0.528076420049 12.000000000000 H 7.710995390050 -0.792481690416 2.524774849409 1.007825032230 N 1.758056591491 2.034598454787 -2.656223186941 14.003074004430 N 5.516654659748 3.293941917708 1.021243012345 14.003074004430 H 1.857602008380 -2.817610584586 -3.347340507008 1.007825032230 H 5.689648746852 6.843921155471 -0.902157432091 1.007825032230 C 4.822038004633 4.982029791202 -0.948310024335 12.000000000000 H 7.403622382637 3.432012095535 1.431004060758 1.007825032230 H 3.043974050287 -6.167477623458 -0.573052664087 1.007825032230 Nuclear repulsion = 1190.243430128077989 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661913 Total Blocks = 4785 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002479369192 -0.000978328347 -0.002581616292 2 0.001673350754 -0.001005684370 -0.000627159154 3 -0.005424007825 -0.000574251011 0.001703229120 4 0.000090947125 -0.004200046910 -0.001427787437 5 0.003545323715 -0.000165528824 -0.000862465868 6 -0.000829943150 0.002505831611 0.001527787300 7 0.002656026272 0.000685928743 -0.003421184964 8 -0.005215262333 -0.000809460625 0.005524338709 9 -0.003445708228 0.001170716352 0.001154838946 10 0.000427788883 0.000212436022 -0.000932519450 11 0.000860192162 -0.000307278940 0.001130136086 12 -0.000426239797 0.001242934317 0.000246991399 13 0.000771287610 0.000376894495 0.000084715031 14 0.002314655086 0.002859075984 0.000096379485 15 -0.000232059711 -0.000763122131 0.000884400602 16 0.000827880533 0.001568473248 0.000125181828 17 0.000282597964 0.000246527868 -0.000100184339 18 -0.004113161340 -0.001871138637 -0.003728174649 19 0.002923092611 0.000845293809 0.004152497361 20 0.000568944584 -0.000634334693 0.000436606278 21 -0.000155002526 0.000358926087 -0.000660751390 22 0.000325234884 -0.000683987246 -0.000023562986 23 -0.003068991360 0.000936207702 -0.000694127726 24 -0.000277151860 -0.000671373057 -0.000766518078 25 0.001029891482 0.000062116682 0.000022495799 26 -0.000318592365 0.000660335867 -0.001954957704 27 -0.003565076301 -0.001529547640 -0.000537806666 28 0.000168626934 -0.000482542603 -0.001653578002 29 -0.000801176566 -0.001280979462 -0.000527640520 30 0.005254848370 0.002703597730 0.004177389066 31 0.001520051672 0.000100220817 -0.000219225858 32 0.000146033299 -0.000636216258 -0.000523730143 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:02:54 2023 Module time: user time = 75.67 seconds = 1.26 minutes system time = 1.94 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 18866.72 seconds = 314.45 minutes system time = 400.06 seconds = 6.67 minutes total time = 1880 seconds = 31.33 minutes Psi4 stopped on: Monday, 04 September 2023 03:02PM Psi4 wall time for execution: 0:00:25.58 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.536366467247523, 0.8080978867673538, 0.7683706262313938, -6.929107061738858, 0.9381237113693995, 1.6420065432017303, -7.681501083192899, -3.2895161175159897, 0.23365958640738632, -8.737281828857633, -1.0937793871143977, 1.3502881883047133, -5.298742684429303, -3.3917024896597012, -0.6394402348695718, -7.556699299715666, 2.551604444073398, 2.7780297690365043, -1.4151335799073879, 2.764796221827533, -0.19133694892129047, -2.6080529677026916, 2.5253071956121986, 1.3307733336974732, -3.67969967260576, -1.2603072325643103, -0.6999216918647228, -3.2673025501421837, 4.22826054701642, 1.9283265991462764, -1.8289695354310271, -1.703551530635135, -0.32970332602343705, -4.4876018013121355, -5.144787331184574, -1.3514648344487161, -10.281161562330288, -0.4981838705376358, 0.34727822406713, -8.88993441205578, -4.949458650109816, 0.1754591762618174, 2.0554416202411923, -2.3506012246634453, -1.4734844331196313, 3.5342644181086675, -4.2045181893749515, -0.18099209562280422, 1.3754839410335302, 1.4109898574628923, -4.444705234998961, 3.0701939265836997, 4.391511871668562, -2.688195715508307, 3.072378330929985, 0.14798603290274978, -1.2145655818608934, 2.450620192451885, 5.754267175040966, -4.097702275776509, 5.275971917712091, -3.5969693699818226, 1.5474941466036227, 6.269825141960362, -5.053042633943655, 2.6155623750915433, 5.81460118067368, -1.0592833702353035, 2.2398490200586227, 4.806717893104148, 0.7467395637840422, 0.5280764200487313, 7.710995390049641, -0.7924816904163251, 2.5247748494088476, 1.7580565914914397, 2.0345984547874854, -2.656223186941155, 5.5166546597481085, 3.293941917707846, 1.0212430123448568, 1.8576020083801887, -2.817610584586217, -3.3473405070079747, 5.689648746852256, 6.843921155471019, -0.9021574320914986, 4.822038004632661, 4.982029791202344, -0.9483100243351077, 7.403622382636613, 3.432012095535, 1.4310040607580985, 3.04397405028671, -6.167477623457751, -0.5730526640874472], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:02:55 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.536366467248 0.808097886767 0.768370626231 12.000000000000 C -6.929107061739 0.938123711369 1.642006543202 12.000000000000 C -7.681501083193 -3.289516117516 0.233659586407 12.000000000000 N -8.737281828858 -1.093779387114 1.350288188305 14.003074004430 C -5.298742684429 -3.391702489660 -0.639440234870 12.000000000000 H -7.556699299716 2.551604444073 2.778029769037 1.007825032230 H -1.415133579907 2.764796221828 -0.191336948921 1.007825032230 N -2.608052967703 2.525307195612 1.330773333697 14.003074004430 N -3.679699672606 -1.260307232564 -0.699921691865 14.003074004430 H -3.267302550142 4.228260547016 1.928326599146 1.007825032230 H -1.828969535431 -1.703551530635 -0.329703326023 1.007825032230 H -4.487601801312 -5.144787331185 -1.351464834449 1.007825032230 H -10.281161562330 -0.498183870538 0.347278224067 1.007825032230 H -8.889934412056 -4.949458650110 0.175459176262 1.007825032230 Gh(N) 2.055441620241 -2.350601224663 -1.473484433120 14.003074004430 Gh(C) 3.534264418109 -4.204518189375 -0.180992095623 12.000000000000 Gh(H) 1.375483941034 1.410989857463 -4.444705234999 1.007825032230 Gh(C) 3.070193926584 4.391511871669 -2.688195715508 12.000000000000 Gh(C) 3.072378330930 0.147986032903 -1.214565581861 12.000000000000 Gh(H) 2.450620192452 5.754267175041 -4.097702275777 1.007825032230 Gh(C) 5.275971917712 -3.596969369982 1.547494146604 12.000000000000 Gh(H) 6.269825141960 -5.053042633944 2.615562375092 1.007825032230 Gh(N) 5.814601180674 -1.059283370235 2.239849020059 14.003074004430 Gh(C) 4.806717893104 0.746739563784 0.528076420049 12.000000000000 Gh(H) 7.710995390050 -0.792481690416 2.524774849409 1.007825032230 Gh(N) 1.758056591491 2.034598454787 -2.656223186941 14.003074004430 Gh(N) 5.516654659748 3.293941917708 1.021243012345 14.003074004430 Gh(H) 1.857602008380 -2.817610584586 -3.347340507008 1.007825032230 Gh(H) 5.689648746852 6.843921155471 -0.902157432091 1.007825032230 Gh(C) 4.822038004633 4.982029791202 -0.948310024335 12.000000000000 Gh(H) 7.403622382637 3.432012095535 1.431004060758 1.007825032230 Gh(H) 3.043974050287 -6.167477623458 -0.573052664087 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02676 B = 0.00904 C = 0.00763 [cm^-1] Rotational constants: A = 802.36248 B = 271.14323 C = 228.81399 [MHz] Nuclear repulsion = 295.528412152812336 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661913 Total Blocks = 4785 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.939 GiB; user supplied 2.482 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2541 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.9124 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.106 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2395242558E-04. Reciprocal condition number of the overlap matrix is 1.6223879957E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.51632186349008 -3.20516e+02 0.00000e+00 @DF-RKS iter 1: -320.40965922038532 1.06663e-01 2.99008e-03 DIIS/ADIIS @DF-RKS iter 2: -319.43948433076645 9.70175e-01 4.63762e-03 DIIS/ADIIS @DF-RKS iter 3: -320.79954648320950 -1.36006e+00 1.08586e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85386064746643 -5.43142e-02 4.69582e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86174902745921 -7.88838e-03 2.34585e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86423049241802 -2.48146e-03 8.59184e-05 DIIS @DF-RKS iter 7: -320.86459356408085 -3.63072e-04 1.55652e-05 DIIS @DF-RKS iter 8: -320.86460140416443 -7.84008e-06 8.96872e-06 DIIS @DF-RKS iter 9: -320.86460502441577 -3.62025e-06 1.39490e-06 DIIS @DF-RKS iter 10: -320.86460509582520 -7.14094e-08 6.97447e-07 DIIS @DF-RKS iter 11: -320.86460511897769 -2.31525e-08 1.23532e-07 DIIS @DF-RKS iter 12: -320.86460511982040 -8.42704e-10 2.71762e-08 DIIS @DF-RKS iter 13: -320.86460511986104 -4.06430e-11 1.23953e-08 DIIS @DF-RKS iter 14: -320.86460511986871 -7.67386e-12 3.26699e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000493152 ; deviation = 4.932e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339445 2A -14.337639 3A -14.321199 4A -10.238385 5A -10.200847 6A -10.194631 7A -10.180725 8A -0.961252 9A -0.900995 10A -0.872975 11A -0.734710 12A -0.681638 13A -0.613193 14A -0.536274 15A -0.516149 16A -0.508687 17A -0.469015 18A -0.450831 19A -0.426834 20A -0.404247 21A -0.383306 22A -0.362107 23A -0.314796 24A -0.282276 25A -0.221994 26A -0.145813 Virtual: 27A 0.013876 28A 0.025515 29A 0.047447 30A 0.072236 31A 0.085647 32A 0.091902 33A 0.103384 34A 0.106671 35A 0.121646 36A 0.132730 37A 0.137433 38A 0.144853 39A 0.154319 40A 0.169005 41A 0.199102 42A 0.211873 43A 0.217093 44A 0.227907 45A 0.242557 46A 0.257518 47A 0.272582 48A 0.283734 49A 0.289773 50A 0.321551 51A 0.331107 52A 0.338521 53A 0.340424 54A 0.345800 55A 0.396807 56A 0.403033 57A 0.407021 58A 0.415303 59A 0.425494 60A 0.440448 61A 0.447223 62A 0.459753 63A 0.463653 64A 0.473634 65A 0.481952 66A 0.497242 67A 0.501461 68A 0.508286 69A 0.525344 70A 0.527547 71A 0.537938 72A 0.546721 73A 0.547625 74A 0.560282 75A 0.573849 76A 0.594867 77A 0.601525 78A 0.609101 79A 0.619158 80A 0.624295 81A 0.631485 82A 0.645252 83A 0.650745 84A 0.676300 85A 0.684646 86A 0.694788 87A 0.702704 88A 0.707075 89A 0.714713 90A 0.728525 91A 0.735191 92A 0.751888 93A 0.760991 94A 0.772616 95A 0.776923 96A 0.793207 97A 0.804408 98A 0.816246 99A 0.827395 100A 0.840219 101A 0.846973 102A 0.859215 103A 0.869514 104A 0.889580 105A 0.907495 106A 0.918104 107A 0.927333 108A 0.936293 109A 0.965541 110A 0.975752 111A 0.978940 112A 0.990889 113A 1.012782 114A 1.019086 115A 1.024001 116A 1.036931 117A 1.042269 118A 1.047594 119A 1.071459 120A 1.073156 121A 1.090557 122A 1.132019 123A 1.147273 124A 1.164998 125A 1.200486 126A 1.256755 127A 1.302332 128A 1.329294 129A 1.356342 130A 1.388231 131A 1.395153 132A 1.410724 133A 1.424635 134A 1.436282 135A 1.456682 136A 1.460167 137A 1.503329 138A 1.529394 139A 1.552332 140A 1.574673 141A 1.584036 142A 1.589388 143A 1.613597 144A 1.629922 145A 1.638150 146A 1.646031 147A 1.656054 148A 1.668280 149A 1.672870 150A 1.703690 151A 1.708863 152A 1.711852 153A 1.726659 154A 1.736086 155A 1.746761 156A 1.751070 157A 1.753466 158A 1.768473 159A 1.770972 160A 1.781916 161A 1.802521 162A 1.816046 163A 1.822135 164A 1.834576 165A 1.847276 166A 1.866496 167A 1.884743 168A 1.904556 169A 1.921559 170A 1.927813 171A 1.938382 172A 1.950049 173A 1.958923 174A 1.967147 175A 1.969953 176A 1.987791 177A 1.991658 178A 2.004199 179A 2.017745 180A 2.022369 181A 2.026939 182A 2.042503 183A 2.046997 184A 2.057501 185A 2.061533 186A 2.076818 187A 2.080621 188A 2.088840 189A 2.094508 190A 2.094850 191A 2.114754 192A 2.122075 193A 2.141841 194A 2.159434 195A 2.184569 196A 2.193579 197A 2.205384 198A 2.208557 199A 2.223932 200A 2.241504 201A 2.246911 202A 2.248972 203A 2.267002 204A 2.304188 205A 2.309976 206A 2.329885 207A 2.345516 208A 2.358152 209A 2.365429 210A 2.375757 211A 2.391178 212A 2.400064 213A 2.404035 214A 2.422712 215A 2.437308 216A 2.443886 217A 2.458550 218A 2.494354 219A 2.497416 220A 2.505214 221A 2.521442 222A 2.531877 223A 2.556335 224A 2.563671 225A 2.573806 226A 2.587682 227A 2.595129 228A 2.610873 229A 2.635800 230A 2.648977 231A 2.665716 232A 2.682392 233A 2.696760 234A 2.699210 235A 2.703617 236A 2.726371 237A 2.754769 238A 2.758732 239A 2.766923 240A 2.792772 241A 2.798914 242A 2.831218 243A 2.854707 244A 2.879931 245A 2.905254 246A 2.912739 247A 2.940188 248A 2.949761 249A 2.967494 250A 2.986464 251A 3.012562 252A 3.049839 253A 3.091900 254A 3.125911 255A 3.132845 256A 3.157841 257A 3.204046 258A 3.209132 259A 3.219197 260A 3.238414 261A 3.247707 262A 3.359135 263A 3.378706 264A 3.422315 265A 3.524611 266A 3.578626 267A 3.647433 268A 3.678208 269A 3.683497 270A 3.728611 271A 3.745042 272A 3.761323 273A 3.793600 274A 3.801051 275A 3.866459 276A 3.936380 277A 3.957932 278A 4.047125 279A 4.064868 280A 4.164661 281A 4.239164 282A 4.241388 283A 4.324281 284A 4.423741 285A 4.461064 286A 4.509885 287A 4.613938 288A 4.622928 289A 4.714262 290A 4.755072 291A 4.766069 292A 4.790907 293A 5.138368 294A 5.183115 295A 5.451916 296A 5.498050 297A 5.518909 298A 5.697361 299A 5.723686 300A 5.774028 301A 5.802031 302A 5.875433 303A 5.945708 304A 18.111797 305A 18.139773 306A 18.196432 307A 18.607676 308A 18.685728 309A 18.762312 310A 25.223517 311A 25.260682 312A 25.305987 313A 25.346494 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86460511986871 => Energetics <= Nuclear Repulsion Energy = 295.5284121528123364 One-Electron Energy = -1019.3440368980457151 Two-Electron Energy = 439.4534759330253451 DFT Exchange-Correlation Energy = -36.4949155876606426 Empirical Dispersion Energy = -0.0075407200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8646051198687132 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 289.9823790 -289.5763478 0.4060312 Dipole Y : 31.6120874 -31.1627582 0.4493292 Dipole Z : -29.6602332 29.2521466 -0.4080866 Magnitude : 0.7302690 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:03:10 2023 Module time: user time = 163.96 seconds = 2.73 minutes system time = 2.97 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 19031.93 seconds = 317.20 minutes system time = 403.07 seconds = 6.72 minutes total time = 1896 seconds = 31.60 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:03:10 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.536366467248 0.808097886767 0.768370626231 12.000000000000 C -6.929107061739 0.938123711369 1.642006543202 12.000000000000 C -7.681501083193 -3.289516117516 0.233659586407 12.000000000000 N -8.737281828858 -1.093779387114 1.350288188305 14.003074004430 C -5.298742684429 -3.391702489660 -0.639440234870 12.000000000000 H -7.556699299716 2.551604444073 2.778029769037 1.007825032230 H -1.415133579907 2.764796221828 -0.191336948921 1.007825032230 N -2.608052967703 2.525307195612 1.330773333697 14.003074004430 N -3.679699672606 -1.260307232564 -0.699921691865 14.003074004430 H -3.267302550142 4.228260547016 1.928326599146 1.007825032230 H -1.828969535431 -1.703551530635 -0.329703326023 1.007825032230 H -4.487601801312 -5.144787331185 -1.351464834449 1.007825032230 H -10.281161562330 -0.498183870538 0.347278224067 1.007825032230 H -8.889934412056 -4.949458650110 0.175459176262 1.007825032230 Gh(N) 2.055441620241 -2.350601224663 -1.473484433120 14.003074004430 Gh(C) 3.534264418109 -4.204518189375 -0.180992095623 12.000000000000 Gh(H) 1.375483941034 1.410989857463 -4.444705234999 1.007825032230 Gh(C) 3.070193926584 4.391511871669 -2.688195715508 12.000000000000 Gh(C) 3.072378330930 0.147986032903 -1.214565581861 12.000000000000 Gh(H) 2.450620192452 5.754267175041 -4.097702275777 1.007825032230 Gh(C) 5.275971917712 -3.596969369982 1.547494146604 12.000000000000 Gh(H) 6.269825141960 -5.053042633944 2.615562375092 1.007825032230 Gh(N) 5.814601180674 -1.059283370235 2.239849020059 14.003074004430 Gh(C) 4.806717893104 0.746739563784 0.528076420049 12.000000000000 Gh(H) 7.710995390050 -0.792481690416 2.524774849409 1.007825032230 Gh(N) 1.758056591491 2.034598454787 -2.656223186941 14.003074004430 Gh(N) 5.516654659748 3.293941917708 1.021243012345 14.003074004430 Gh(H) 1.857602008380 -2.817610584586 -3.347340507008 1.007825032230 Gh(H) 5.689648746852 6.843921155471 -0.902157432091 1.007825032230 Gh(C) 4.822038004633 4.982029791202 -0.948310024335 12.000000000000 Gh(H) 7.403622382637 3.432012095535 1.431004060758 1.007825032230 Gh(H) 3.043974050287 -6.167477623458 -0.573052664087 1.007825032230 Nuclear repulsion = 295.528412152812336 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661913 Total Blocks = 4785 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.005622739157 0.001060528298 -0.002430199928 2 0.001199623132 0.000600635312 -0.000148350637 3 -0.006536257020 -0.001795701578 0.001460119762 4 -0.001882994096 -0.005490106151 -0.000782373074 5 0.005253000936 0.004636592957 -0.000490796227 6 -0.000807886136 0.002284502337 0.002215949071 7 0.007144375373 -0.002560169495 -0.005299508352 8 -0.010295216172 -0.000195954998 0.005487137895 9 -0.008175817923 -0.000517041787 0.003668985659 10 -0.000626975339 -0.000630481668 -0.000146359824 11 0.005057289963 -0.000703691812 -0.002979027810 12 0.000065744411 0.000693784158 0.000442450969 13 0.000726334342 0.000224364695 -0.000829607112 14 0.001923537622 0.002538680531 0.000277660989 15 0.000273001991 -0.000114250677 0.000079447784 16 0.000041547630 -0.000032057229 0.000003784495 17 0.000230037595 0.000046314584 -0.000117187816 18 0.000044908596 0.000018278017 -0.000013473378 19 0.000290925680 -0.000157979680 -0.000252239050 20 0.000007518370 0.000001279472 -0.000007779354 21 0.000008368733 -0.000001478024 0.000015344592 22 -0.000000863439 -0.000002176732 0.000000741287 23 0.000018585888 -0.000012167714 0.000002656968 24 0.000056329813 -0.000019804594 -0.000026516153 25 0.000000211514 0.000000572977 -0.000000419432 26 0.000130273640 0.000124357898 -0.000073474537 27 0.000016023804 0.000027897865 0.000020837549 28 0.000156145386 -0.000036864972 -0.000053621838 29 -0.000002690609 0.000003889596 0.000004602704 30 0.000046026293 0.000005762336 -0.000025221966 31 0.000000646779 -0.000000688445 -0.000000526280 32 0.000005962230 -0.000004301633 -0.000002519935 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:03:19 2023 Module time: user time = 75.26 seconds = 1.25 minutes system time = 1.56 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 19107.50 seconds = 318.46 minutes system time = 404.64 seconds = 6.74 minutes total time = 1905 seconds = 31.75 minutes Psi4 stopped on: Monday, 04 September 2023 03:03PM Psi4 wall time for execution: 0:00:24.10 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.536366467247523, 0.8080978867673538, 0.7683706262313938, -6.929107061738858, 0.9381237113693995, 1.6420065432017303, -7.681501083192899, -3.2895161175159897, 0.23365958640738632, -8.737281828857633, -1.0937793871143977, 1.3502881883047133, -5.298742684429303, -3.3917024896597012, -0.6394402348695718, -7.556699299715666, 2.551604444073398, 2.7780297690365043, -1.4151335799073879, 2.764796221827533, -0.19133694892129047, -2.6080529677026916, 2.5253071956121986, 1.3307733336974732, -3.67969967260576, -1.2603072325643103, -0.6999216918647228, -3.2673025501421837, 4.22826054701642, 1.9283265991462764, -1.8289695354310271, -1.703551530635135, -0.32970332602343705, -4.4876018013121355, -5.144787331184574, -1.3514648344487161, -10.281161562330288, -0.4981838705376358, 0.34727822406713, -8.88993441205578, -4.949458650109816, 0.1754591762618174, 2.0554416202411923, -2.3506012246634453, -1.4734844331196313, 3.5342644181086675, -4.2045181893749515, -0.18099209562280422, 1.3754839410335302, 1.4109898574628923, -4.444705234998961, 3.0701939265836997, 4.391511871668562, -2.688195715508307, 3.072378330929985, 0.14798603290274978, -1.2145655818608934, 2.450620192451885, 5.754267175040966, -4.097702275776509, 5.275971917712091, -3.5969693699818226, 1.5474941466036227, 6.269825141960362, -5.053042633943655, 2.6155623750915433, 5.81460118067368, -1.0592833702353035, 2.2398490200586227, 4.806717893104148, 0.7467395637840422, 0.5280764200487313, 7.710995390049641, -0.7924816904163251, 2.5247748494088476, 1.7580565914914397, 2.0345984547874854, -2.656223186941155, 5.5166546597481085, 3.293941917707846, 1.0212430123448568, 1.8576020083801887, -2.817610584586217, -3.3473405070079747, 5.689648746852256, 6.843921155471019, -0.9021574320914986, 4.822038004632661, 4.982029791202344, -0.9483100243351077, 7.403622382636613, 3.432012095535, 1.4310040607580985, 3.04397405028671, -6.167477623457751, -0.5730526640874472], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:03:19 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.536366467248 0.808097886767 0.768370626231 12.000000000000 Gh(C) -6.929107061739 0.938123711369 1.642006543202 12.000000000000 Gh(C) -7.681501083193 -3.289516117516 0.233659586407 12.000000000000 Gh(N) -8.737281828858 -1.093779387114 1.350288188305 14.003074004430 Gh(C) -5.298742684429 -3.391702489660 -0.639440234870 12.000000000000 Gh(H) -7.556699299716 2.551604444073 2.778029769037 1.007825032230 Gh(H) -1.415133579907 2.764796221828 -0.191336948921 1.007825032230 Gh(N) -2.608052967703 2.525307195612 1.330773333697 14.003074004430 Gh(N) -3.679699672606 -1.260307232564 -0.699921691865 14.003074004430 Gh(H) -3.267302550142 4.228260547016 1.928326599146 1.007825032230 Gh(H) -1.828969535431 -1.703551530635 -0.329703326023 1.007825032230 Gh(H) -4.487601801312 -5.144787331185 -1.351464834449 1.007825032230 Gh(H) -10.281161562330 -0.498183870538 0.347278224067 1.007825032230 Gh(H) -8.889934412056 -4.949458650110 0.175459176262 1.007825032230 N 2.055441620241 -2.350601224663 -1.473484433120 14.003074004430 C 3.534264418109 -4.204518189375 -0.180992095623 12.000000000000 H 1.375483941034 1.410989857463 -4.444705234999 1.007825032230 C 3.070193926584 4.391511871669 -2.688195715508 12.000000000000 C 3.072378330930 0.147986032903 -1.214565581861 12.000000000000 H 2.450620192452 5.754267175041 -4.097702275777 1.007825032230 C 5.275971917712 -3.596969369982 1.547494146604 12.000000000000 H 6.269825141960 -5.053042633944 2.615562375092 1.007825032230 N 5.814601180674 -1.059283370235 2.239849020059 14.003074004430 C 4.806717893104 0.746739563784 0.528076420049 12.000000000000 H 7.710995390050 -0.792481690416 2.524774849409 1.007825032230 N 1.758056591491 2.034598454787 -2.656223186941 14.003074004430 N 5.516654659748 3.293941917708 1.021243012345 14.003074004430 H 1.857602008380 -2.817610584586 -3.347340507008 1.007825032230 H 5.689648746852 6.843921155471 -0.902157432091 1.007825032230 C 4.822038004633 4.982029791202 -0.948310024335 12.000000000000 H 7.403622382637 3.432012095535 1.431004060758 1.007825032230 H 3.043974050287 -6.167477623458 -0.573052664087 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02676 B = 0.00904 C = 0.00763 [cm^-1] Rotational constants: A = 802.36248 B = 271.14323 C = 228.81399 [MHz] Nuclear repulsion = 519.874844398880441 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661913 Total Blocks = 4785 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.939 GiB; user supplied 2.482 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2541 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.9124 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.106 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2395242558E-04. Reciprocal condition number of the overlap matrix is 1.6223879957E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.23113362972293 -4.52231e+02 0.00000e+00 @DF-RKS iter 1: -451.88347266607730 3.47661e-01 3.17282e-03 DIIS/ADIIS @DF-RKS iter 2: -451.67223597942257 2.11237e-01 3.88186e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40509382560492 -7.32858e-01 3.78526e-04 DIIS/ADIIS @DF-RKS iter 4: -452.41023633608347 -5.14251e-03 1.81651e-04 DIIS/ADIIS @DF-RKS iter 5: -452.41168680626845 -1.45047e-03 5.30250e-05 DIIS @DF-RKS iter 6: -452.41174904025451 -6.22340e-05 3.78389e-05 DIIS @DF-RKS iter 7: -452.41182505264140 -7.60124e-05 3.81414e-06 DIIS @DF-RKS iter 8: -452.41182561692204 -5.64281e-07 1.88767e-06 DIIS @DF-RKS iter 9: -452.41182578090820 -1.63986e-07 4.04467e-07 DIIS @DF-RKS iter 10: -452.41182578706412 -6.15591e-09 2.13820e-07 DIIS @DF-RKS iter 11: -452.41182578930909 -2.24497e-09 5.41515e-08 DIIS @DF-RKS iter 12: -452.41182578947314 -1.64050e-10 1.15067e-08 DIIS @DF-RKS iter 13: -452.41182578947996 -6.82121e-12 3.96244e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000137607 ; deviation = 1.376e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.342789 2A -14.342559 3A -14.341614 4A -14.341331 5A -10.228976 6A -10.225990 7A -10.207669 8A -10.206166 9A -10.206132 10A -10.205333 11A -0.980377 12A -0.926797 13A -0.922818 14A -0.873521 15A -0.760746 16A -0.706736 17A -0.692831 18A -0.636326 19A -0.559503 20A -0.550977 21A -0.525784 22A -0.512522 23A -0.481369 24A -0.477007 25A -0.450845 26A -0.441588 27A -0.422612 28A -0.410194 29A -0.363442 30A -0.362480 31A -0.352590 32A -0.342268 33A -0.291344 34A -0.263117 35A -0.181367 36A -0.134202 Virtual: 37A 0.007050 38A 0.036742 39A 0.046717 40A 0.055356 41A 0.061211 42A 0.081198 43A 0.094043 44A 0.102025 45A 0.116786 46A 0.119190 47A 0.123399 48A 0.128392 49A 0.141331 50A 0.158999 51A 0.178491 52A 0.186709 53A 0.202408 54A 0.220007 55A 0.226959 56A 0.232149 57A 0.239965 58A 0.267805 59A 0.286028 60A 0.293071 61A 0.302839 62A 0.306356 63A 0.332476 64A 0.340962 65A 0.374791 66A 0.385039 67A 0.397572 68A 0.402777 69A 0.409879 70A 0.420136 71A 0.435405 72A 0.439645 73A 0.459388 74A 0.461852 75A 0.473591 76A 0.475722 77A 0.490706 78A 0.494848 79A 0.508481 80A 0.510619 81A 0.522008 82A 0.533976 83A 0.542678 84A 0.552480 85A 0.555182 86A 0.557825 87A 0.575045 88A 0.579470 89A 0.587937 90A 0.590113 91A 0.616438 92A 0.623436 93A 0.629687 94A 0.636107 95A 0.648502 96A 0.653624 97A 0.664510 98A 0.671356 99A 0.679014 100A 0.686762 101A 0.697361 102A 0.714971 103A 0.722958 104A 0.730876 105A 0.749687 106A 0.754987 107A 0.760009 108A 0.767143 109A 0.772023 110A 0.796419 111A 0.803913 112A 0.812202 113A 0.837200 114A 0.848125 115A 0.859841 116A 0.865181 117A 0.891048 118A 0.899028 119A 0.919521 120A 0.931887 121A 0.944258 122A 0.962166 123A 0.969386 124A 0.987698 125A 0.993442 126A 1.003192 127A 1.012399 128A 1.016238 129A 1.029373 130A 1.036319 131A 1.044289 132A 1.051563 133A 1.059720 134A 1.070795 135A 1.083551 136A 1.089354 137A 1.130677 138A 1.144332 139A 1.144713 140A 1.173144 141A 1.267010 142A 1.273394 143A 1.318524 144A 1.330918 145A 1.334220 146A 1.392802 147A 1.410349 148A 1.413289 149A 1.420547 150A 1.426440 151A 1.434644 152A 1.448637 153A 1.493431 154A 1.498443 155A 1.538939 156A 1.563133 157A 1.568440 158A 1.569783 159A 1.583757 160A 1.598054 161A 1.616414 162A 1.618467 163A 1.627273 164A 1.628577 165A 1.635894 166A 1.651396 167A 1.663601 168A 1.675254 169A 1.680739 170A 1.697055 171A 1.706301 172A 1.708764 173A 1.725258 174A 1.736324 175A 1.743465 176A 1.754505 177A 1.769001 178A 1.773511 179A 1.777387 180A 1.790312 181A 1.805726 182A 1.824684 183A 1.834694 184A 1.840613 185A 1.852566 186A 1.863934 187A 1.893385 188A 1.914772 189A 1.932656 190A 1.943206 191A 1.945660 192A 1.953129 193A 1.959739 194A 1.966038 195A 1.970291 196A 1.980034 197A 1.996816 198A 2.001859 199A 2.011471 200A 2.038895 201A 2.039338 202A 2.052993 203A 2.063999 204A 2.082720 205A 2.095058 206A 2.099938 207A 2.108965 208A 2.113113 209A 2.131470 210A 2.139227 211A 2.148279 212A 2.166273 213A 2.173988 214A 2.191782 215A 2.208536 216A 2.226874 217A 2.231985 218A 2.247799 219A 2.258365 220A 2.270753 221A 2.290471 222A 2.305931 223A 2.319395 224A 2.349206 225A 2.356141 226A 2.362206 227A 2.375793 228A 2.388466 229A 2.395614 230A 2.400013 231A 2.409064 232A 2.423055 233A 2.435315 234A 2.445006 235A 2.457159 236A 2.469526 237A 2.505677 238A 2.515868 239A 2.531742 240A 2.538052 241A 2.544030 242A 2.569541 243A 2.581824 244A 2.600647 245A 2.608889 246A 2.623568 247A 2.631224 248A 2.638396 249A 2.671514 250A 2.677552 251A 2.695789 252A 2.718520 253A 2.726473 254A 2.752040 255A 2.759700 256A 2.785688 257A 2.790478 258A 2.849139 259A 2.871299 260A 2.884760 261A 2.900051 262A 2.903244 263A 2.929326 264A 2.944432 265A 2.956295 266A 2.966730 267A 3.001094 268A 3.016333 269A 3.083217 270A 3.093198 271A 3.192412 272A 3.228559 273A 3.236422 274A 3.307088 275A 3.360517 276A 3.381262 277A 3.384651 278A 3.606370 279A 3.622488 280A 3.643208 281A 3.670141 282A 3.694480 283A 3.723796 284A 3.738655 285A 3.809722 286A 3.879099 287A 3.900239 288A 4.048726 289A 4.092404 290A 4.168870 291A 4.307822 292A 4.344286 293A 4.434056 294A 4.474303 295A 4.642361 296A 4.767453 297A 4.789128 298A 4.834750 299A 5.157954 300A 5.449811 301A 5.531491 302A 5.717204 303A 5.767224 304A 5.864797 305A 5.924719 306A 6.010648 307A 18.104982 308A 18.147259 309A 18.601847 310A 18.705787 311A 25.241482 312A 25.317534 313A 25.355635 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41182578947996 => Energetics <= Nuclear Repulsion Energy = 519.8748443988804411 One-Electron Energy = -1643.2159555374232696 Two-Electron Energy = 722.1344641940825113 DFT Exchange-Correlation Energy = -51.1932786650196974 Empirical Dispersion Energy = -0.0119001800000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4118257894800195 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -288.1530287 289.3044372 1.1514085 Dipole Y : -31.0380347 30.8418464 -0.1961884 Dipole Z : 29.7538601 -30.6128830 -0.8590229 Magnitude : 1.4498799 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:03:34 2023 Module time: user time = 158.58 seconds = 2.64 minutes system time = 3.41 seconds = 0.06 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 19267.65 seconds = 321.13 minutes system time = 408.11 seconds = 6.80 minutes total time = 1920 seconds = 32.00 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:03:34 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.536366467248 0.808097886767 0.768370626231 12.000000000000 Gh(C) -6.929107061739 0.938123711369 1.642006543202 12.000000000000 Gh(C) -7.681501083193 -3.289516117516 0.233659586407 12.000000000000 Gh(N) -8.737281828858 -1.093779387114 1.350288188305 14.003074004430 Gh(C) -5.298742684429 -3.391702489660 -0.639440234870 12.000000000000 Gh(H) -7.556699299716 2.551604444073 2.778029769037 1.007825032230 Gh(H) -1.415133579907 2.764796221828 -0.191336948921 1.007825032230 Gh(N) -2.608052967703 2.525307195612 1.330773333697 14.003074004430 Gh(N) -3.679699672606 -1.260307232564 -0.699921691865 14.003074004430 Gh(H) -3.267302550142 4.228260547016 1.928326599146 1.007825032230 Gh(H) -1.828969535431 -1.703551530635 -0.329703326023 1.007825032230 Gh(H) -4.487601801312 -5.144787331185 -1.351464834449 1.007825032230 Gh(H) -10.281161562330 -0.498183870538 0.347278224067 1.007825032230 Gh(H) -8.889934412056 -4.949458650110 0.175459176262 1.007825032230 N 2.055441620241 -2.350601224663 -1.473484433120 14.003074004430 C 3.534264418109 -4.204518189375 -0.180992095623 12.000000000000 H 1.375483941034 1.410989857463 -4.444705234999 1.007825032230 C 3.070193926584 4.391511871669 -2.688195715508 12.000000000000 C 3.072378330930 0.147986032903 -1.214565581861 12.000000000000 H 2.450620192452 5.754267175041 -4.097702275777 1.007825032230 C 5.275971917712 -3.596969369982 1.547494146604 12.000000000000 H 6.269825141960 -5.053042633944 2.615562375092 1.007825032230 N 5.814601180674 -1.059283370235 2.239849020059 14.003074004430 C 4.806717893104 0.746739563784 0.528076420049 12.000000000000 H 7.710995390050 -0.792481690416 2.524774849409 1.007825032230 N 1.758056591491 2.034598454787 -2.656223186941 14.003074004430 N 5.516654659748 3.293941917708 1.021243012345 14.003074004430 H 1.857602008380 -2.817610584586 -3.347340507008 1.007825032230 H 5.689648746852 6.843921155471 -0.902157432091 1.007825032230 C 4.822038004633 4.982029791202 -0.948310024335 12.000000000000 H 7.403622382637 3.432012095535 1.431004060758 1.007825032230 H 3.043974050287 -6.167477623458 -0.573052664087 1.007825032230 Nuclear repulsion = 519.874844398880441 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661913 Total Blocks = 4785 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000087341027 0.000039692534 -0.000079095969 2 -0.000020033304 -0.000000887018 0.000026244808 3 -0.000018111850 -0.000004226183 0.000009377207 4 0.000004580777 -0.000000763990 -0.000001707952 5 -0.000042429113 0.000010631358 -0.000010439425 6 0.000001574108 0.000001282494 -0.000000534183 7 -0.000223891585 0.000330517564 0.000479000292 8 -0.000086652786 -0.000114196676 0.000172297931 9 -0.000194273516 0.000020240511 -0.000092504341 10 -0.000044686749 0.000002326717 0.000029419087 11 -0.000352703917 0.000036022660 0.000930018203 12 -0.000071502996 -0.000032382625 0.000013813556 13 -0.000000340696 -0.000000250214 0.000000068558 14 -0.000000139295 0.000000108329 -0.000000035439 15 -0.001946792865 -0.000414954710 0.000871626924 16 0.002739754738 -0.000742071602 0.001962802652 17 -0.000669966532 0.000096739621 -0.000175783741 18 -0.002035033181 0.001076523987 -0.004163800537 19 0.006594703962 0.001266375302 0.005143456636 20 0.000568890590 -0.000856771861 0.000424621622 21 -0.000861323996 0.001238359774 -0.000822699089 22 0.000286096445 -0.000584387437 -0.000233966780 23 -0.003269979147 0.001142663046 -0.003270385240 24 -0.000067398620 -0.000424328487 0.001385667733 25 0.000556230856 0.000127039485 0.000604188920 26 -0.002222015267 0.000429388442 -0.002553391021 27 -0.003462928108 -0.002492721492 -0.003007487944 28 -0.000066544310 -0.000459209156 -0.002152915143 29 -0.000775415260 -0.001400347131 -0.000650078557 30 0.004650770976 0.001696206366 0.005380614081 31 0.001065074290 0.000337440401 0.000320372352 32 0.000055997285 -0.000376240849 -0.000515273402 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:03:43 2023 Module time: user time = 75.79 seconds = 1.26 minutes system time = 1.67 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 19343.84 seconds = 322.40 minutes system time = 409.80 seconds = 6.83 minutes total time = 1929 seconds = 32.15 minutes Psi4 stopped on: Monday, 04 September 2023 03:03PM Psi4 wall time for execution: 0:00:24.05 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.269835980125 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.283717378564 -0.013881398439 -8.710709029840 -0.013881398439 -8.710709029840 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.53636647 0.80809789 0.76837063 6.000000 12.000000 -6.92910706 0.93812371 1.64200654 6.000000 12.000000 -7.68150108 -3.28951612 0.23365959 7.000000 14.003074 -8.73728183 -1.09377939 1.35028819 6.000000 12.000000 -5.29874268 -3.39170249 -0.63944023 1.000000 1.007825 -7.55669930 2.55160444 2.77802977 1.000000 1.007825 -1.41513358 2.76479622 -0.19133695 7.000000 14.003074 -2.60805297 2.52530720 1.33077333 7.000000 14.003074 -3.67969967 -1.26030723 -0.69992169 1.000000 1.007825 -3.26730255 4.22826055 1.92832660 1.000000 1.007825 -1.82896954 -1.70355153 -0.32970333 1.000000 1.007825 -4.48760180 -5.14478733 -1.35146483 1.000000 1.007825 -10.28116156 -0.49818387 0.34727822 1.000000 1.007825 -8.88993441 -4.94945865 0.17545918 7.000000 14.003074 2.05544162 -2.35060122 -1.47348443 6.000000 12.000000 3.53426442 -4.20451819 -0.18099210 1.000000 1.007825 1.37548394 1.41098986 -4.44470523 6.000000 12.000000 3.07019393 4.39151187 -2.68819572 6.000000 12.000000 3.07237833 0.14798603 -1.21456558 1.000000 1.007825 2.45062019 5.75426718 -4.09770228 6.000000 12.000000 5.27597192 -3.59696937 1.54749415 1.000000 1.007825 6.26982514 -5.05304263 2.61556238 7.000000 14.003074 5.81460118 -1.05928337 2.23984902 6.000000 12.000000 4.80671789 0.74673956 0.52807642 1.000000 1.007825 7.71099539 -0.79248169 2.52477485 7.000000 14.003074 1.75805659 2.03459845 -2.65622319 7.000000 14.003074 5.51665466 3.29394192 1.02124301 1.000000 1.007825 1.85760201 -2.81761058 -3.34734051 1.000000 1.007825 5.68964875 6.84392116 -0.90215743 6.000000 12.000000 4.82203800 4.98202979 -0.94831002 1.000000 1.007825 7.40362238 3.43201210 1.43100406 1.000000 1.007825 3.04397405 -6.16747762 -0.57305266 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.536366 -2.400542 Y(1) = 0.808098 0.427627 Z(1) = 0.768371 0.406604 X(2) = -6.929107 -3.666726 Y(2) = 0.938124 0.496434 Z(2) = 1.642007 0.868912 X(3) = -7.681501 -4.064875 Y(3) = -3.289516 -1.740737 Z(3) = 0.233660 0.123647 X(4) = -8.737282 -4.623570 Y(4) = -1.093779 -0.578803 Z(4) = 1.350288 0.714542 X(5) = -5.298743 -2.803974 Y(5) = -3.391702 -1.794812 Z(5) = -0.639440 -0.338377 X(6) = -7.556699 -3.998833 Y(6) = 2.551604 1.350251 Z(6) = 2.778030 1.470070 X(7) = -1.415134 -0.748856 Y(7) = 2.764796 1.463067 Z(7) = -0.191337 -0.101251 X(8) = -2.608053 -1.380122 Y(8) = 2.525307 1.336335 Z(8) = 1.330773 0.704215 X(9) = -3.679700 -1.947213 Y(9) = -1.260307 -0.666926 Z(9) = -0.699922 -0.370383 X(10) = -3.267303 -1.728982 Y(10) = 4.228261 2.237499 Z(10) = 1.928327 1.020426 X(11) = -1.828970 -0.967849 Y(11) = -1.703552 -0.901481 Z(11) = -0.329703 -0.174471 X(12) = -4.487602 -2.374737 Y(12) = -5.144787 -2.722504 Z(12) = -1.351465 -0.715164 X(13) = -10.281162 -5.440556 Y(13) = -0.498184 -0.263628 Z(13) = 0.347278 0.183772 X(14) = -8.889934 -4.704351 Y(14) = -4.949459 -2.619141 Z(14) = 0.175459 0.092849 X(15) = 2.055442 1.087693 Y(15) = -2.350601 -1.243885 Z(15) = -1.473484 -0.779734 X(16) = 3.534264 1.870252 Y(16) = -4.204518 -2.224935 Z(16) = -0.180992 -0.095777 X(17) = 1.375484 0.727875 Y(17) = 1.410990 0.746664 Z(17) = -4.444705 -2.352037 X(18) = 3.070194 1.624677 Y(18) = 4.391512 2.323888 Z(18) = -2.688196 -1.422532 X(19) = 3.072378 1.625833 Y(19) = 0.147986 0.078311 Z(19) = -1.214566 -0.642720 X(20) = 2.450620 1.296812 Y(20) = 5.754267 3.045027 Z(20) = -4.097702 -2.168411 X(21) = 5.275972 2.791924 Y(21) = -3.596969 -1.903434 Z(21) = 1.547494 0.818899 X(22) = 6.269825 3.317849 Y(22) = -5.053043 -2.673955 Z(22) = 2.615562 1.384096 X(23) = 5.814601 3.076954 Y(23) = -1.059283 -0.560549 Z(23) = 2.239849 1.185277 X(24) = 4.806718 2.543606 Y(24) = 0.746740 0.395158 Z(24) = 0.528076 0.279446 X(25) = 7.710995 4.080483 Y(25) = -0.792482 -0.419363 Z(25) = 2.524775 1.336053 X(26) = 1.758057 0.930323 Y(26) = 2.034598 1.076663 Z(26) = -2.656223 -1.405613 X(27) = 5.516655 2.919288 Y(27) = 3.293942 1.743079 Z(27) = 1.021243 0.540419 X(28) = 1.857602 0.983001 Y(28) = -2.817611 -1.491015 Z(28) = -3.347341 -1.771336 X(29) = 5.689649 3.010832 Y(29) = 6.843921 3.621647 Z(29) = -0.902157 -0.477401 X(30) = 4.822038 2.551713 Y(30) = 4.982030 2.636377 Z(30) = -0.948310 -0.501824 X(31) = 7.403622 3.917828 Y(31) = 3.432012 1.816143 Z(31) = 1.431004 0.757255 X(32) = 3.043974 1.610802 Y(32) = -6.167478 -3.263689 Z(32) = -0.573053 -0.303246 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.40054 -0.02028 -0.00467 -2.40521 Y(1) 0.42763 0.00783 -0.00099 0.42663 Z(1) 0.40660 0.02151 0.00039 0.40699 X(2) -3.66673 -0.01413 -0.00390 -3.67062 Y(2) 0.49643 0.00922 -0.00081 0.49562 Z(2) 0.86891 0.00582 0.00151 0.87042 X(3) -4.06488 0.04417 -0.00003 -4.06491 Y(3) -1.74074 0.00469 -0.00047 -1.74120 Z(3) 0.12365 -0.01396 0.00077 0.12442 X(4) -4.62357 -0.00192 -0.00260 -4.62617 Y(4) -0.57880 0.03375 0.00535 -0.57345 Z(4) 0.71454 0.01225 0.00114 0.71568 X(5) -2.80397 -0.02848 0.00005 -2.80392 Y(5) -1.79481 0.00229 0.00032 -1.79449 Z(5) -0.33838 0.00833 -0.00044 -0.33882 X(6) -3.99883 0.00687 -0.00051 -3.99935 Y(6) 1.35025 -0.02059 -0.00213 1.34812 Z(6) 1.47007 -0.01271 -0.00248 1.46759 X(7) -0.74886 -0.02343 -0.00652 -0.75538 Y(7) 1.46307 -0.00350 0.00620 1.46927 Z(7) -0.10125 0.03447 -0.00627 -0.10752 X(8) -1.38012 0.03879 0.00063 -1.37949 Y(8) 1.33634 0.00641 -0.00244 1.33390 Z(8) 0.70421 -0.04286 -0.00142 0.70280 X(9) -1.94721 0.02031 -0.00173 -1.94895 Y(9) -0.66693 -0.00933 -0.00065 -0.66758 Z(9) -0.37038 -0.00798 0.00141 -0.36897 X(10) -1.72898 -0.00525 -0.00169 -1.73067 Y(10) 2.23750 -0.00184 -0.00351 2.23399 Z(10) 1.02043 0.00680 0.01217 1.03260 X(11) -0.96785 -0.01019 -0.00461 -0.97246 Y(11) -0.90148 0.00377 -0.00096 -0.90244 Z(11) -0.17447 -0.00541 -0.00145 -0.17592 X(12) -2.37474 0.00282 -0.00387 -2.37860 Y(12) -2.72250 -0.01072 -0.00207 -2.72458 Z(12) -0.71516 -0.00187 -0.00031 -0.71548 X(13) -5.44056 -0.00615 0.00043 -5.44012 Y(13) -0.26363 -0.00318 0.00094 -0.26269 Z(13) 0.18377 -0.00105 -0.00271 0.18106 X(14) -4.70435 -0.01919 -0.00431 -4.70866 Y(14) -2.61914 -0.02362 -0.00304 -2.62218 Z(14) 0.09285 -0.00088 0.00294 0.09578 X(15) 1.08769 0.00686 0.00526 1.09295 Y(15) -1.24388 -0.00025 -0.00005 -1.24394 Z(15) -0.77973 -0.01008 -0.00133 -0.78107 X(16) 1.87025 -0.01012 -0.00108 1.86917 Y(16) -2.22494 -0.00800 -0.00042 -2.22536 Z(16) -0.09578 -0.00488 0.00098 -0.09480 X(17) 0.72787 0.00360 0.00708 0.73496 Y(17) 0.74666 -0.00248 0.00028 0.74694 Z(17) -2.35204 -0.00380 -0.00150 -2.35353 X(18) 1.62468 0.02868 0.00221 1.62688 Y(18) 2.32389 0.01053 0.00166 2.32555 Z(18) -1.42253 0.03114 0.00243 -1.42011 X(19) 1.62583 -0.02979 -0.00052 1.62531 Y(19) 0.07831 -0.00833 -0.00112 0.07719 Z(19) -0.64272 -0.03019 -0.00358 -0.64630 X(20) 1.29681 -0.00393 -0.00019 1.29662 Y(20) 3.04503 0.00573 0.00166 3.04669 Z(20) -2.16841 -0.00443 0.00186 -2.16655 X(21) 2.79192 0.00268 0.00045 2.79237 Y(21) -1.90343 -0.00582 -0.00156 -1.90500 Z(21) 0.81890 0.00613 0.00307 0.82197 X(22) 3.31785 -0.00296 -0.00455 3.31330 Y(22) -2.67396 0.00537 0.00232 -2.67163 Z(22) 1.38410 0.00110 0.00466 1.38875 X(23) 3.07695 0.02760 0.00345 3.08040 Y(23) -0.56055 -0.00779 -0.00313 -0.56368 Z(23) 1.18528 0.01349 -0.00006 1.18522 X(24) 2.54361 0.00119 0.00057 2.54417 Y(24) 0.39516 0.00356 -0.00054 0.39462 Z(24) 0.27945 -0.00005 -0.00303 0.27642 X(25) 4.08048 -0.00721 0.00708 4.08756 Y(25) -0.41936 -0.00064 -0.00066 -0.42002 Z(25) 1.33605 -0.00169 -0.00555 1.33050 X(26) 0.93032 0.00811 0.00296 0.93328 Y(26) 1.07666 -0.00179 -0.00092 1.07575 Z(26) -1.40561 0.00523 -0.00377 -1.40938 X(27) 2.91929 0.03316 0.00286 2.92214 Y(27) 1.74308 0.01846 0.00391 1.74699 Z(27) 0.54042 0.01144 -0.00091 0.53951 X(28) 0.98300 0.00486 0.00797 0.99097 Y(28) -1.49102 0.00303 -0.00067 -1.49168 Z(28) -1.77134 0.00967 -0.00310 -1.77444 X(29) 3.01083 0.00650 -0.00297 3.00786 Y(29) 3.62165 0.01112 0.00048 3.62213 Z(29) -0.47740 0.00463 0.00381 -0.47359 X(30) 2.55171 -0.04153 -0.00115 2.55056 Y(30) 2.63638 -0.02018 0.00256 2.63894 Z(30) -0.50182 -0.03421 -0.00098 -0.50280 X(31) 3.91783 -0.01121 0.00539 3.92321 Y(31) 1.81614 -0.00149 -0.00059 1.81556 Z(31) 0.75725 -0.00004 -0.00299 0.75427 X(32) 1.61080 -0.00055 -0.00161 1.60919 Y(32) -3.26369 0.00399 0.00121 -3.26248 Z(32) -0.30325 0.00403 0.00474 -0.29851 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 22 -773.28371738 -9.73e-05 5.36e-03 1.92e-03 o 2.30e-02 6.05e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.4052123985 0.4266323673 0.4069899511 C -3.6706223614 0.4956234849 0.8704215720 C -4.0649074339 -1.7412047862 0.1244177242 N -4.6261731370 -0.5734533823 0.7156787982 C -2.8039248826 -1.7944900306 -0.3388175774 H -3.9993462460 1.3481172767 1.4675875775 H -0.7553813570 1.4692704121 -0.1075220596 N -1.3794872260 1.3338951220 0.7027975881 N -1.9489462121 -0.6675787204 -0.3689705427 H -1.7306719300 2.2339875668 1.0325964412 H -0.9724606156 -0.9024445399 -0.1759180897 H -2.3786034176 -2.7245759340 -0.7154792216 H -5.4401248491 -0.2626853889 0.1810573234 H -4.7086614266 -2.6221779519 0.0957843195 N 1.0929527421 -1.2439369245 -0.7810669216 C 1.8691683924 -2.2253594029 -0.0948015766 H 0.7349573680 0.7469424291 -2.3535332473 C 1.6268822868 2.3255466404 -1.4201062724 C 1.6253114067 0.0771934773 -0.6463010733 H 1.2966245670 3.0466865671 -2.1665535922 C 2.7923718851 -1.9049969425 0.8219651946 H 3.3132966188 -2.6716348290 1.3887549087 N 3.0804008655 -0.5636829108 1.1852183062 C 2.5441740501 0.3946222800 0.2764184020 H 4.0875598791 -0.4200211997 1.3305034324 N 0.9332803049 1.0757468801 -1.4093833979 N 2.9221439967 1.7469924369 0.5395067867 H 0.9909673396 -1.4916813731 -1.7744353005 H 3.0078592052 3.6221308444 -0.4735914268 C 2.5505649755 2.6389408366 -0.5027999491 H 3.9232140887 1.8155573918 0.7542656204 H 1.6091902090 -3.2624800768 -0.2985113479 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.405212398462 0.426632367345 0.406989951079 C -3.670622361397 0.495623484909 0.870421571980 C -4.064907433889 -1.741204786182 0.124417724224 N -4.626173137027 -0.573453382264 0.715678798180 C -2.803924882602 -1.794490030551 -0.338817577377 H -3.999346246047 1.348117276692 1.467587577516 H -0.755381356991 1.469270412128 -0.107522059625 N -1.379487225953 1.333895122015 0.702797588136 N -1.948946212139 -0.667578720364 -0.368970542676 H -1.730671929988 2.233987566821 1.032596441228 H -0.972460615606 -0.902444539946 -0.175918089658 H -2.378603417552 -2.724575934044 -0.715479221609 H -5.440124849098 -0.262685388896 0.181057323436 H -4.708661426649 -2.622177951912 0.095784319499 N 1.092952742070 -1.243936924509 -0.781066921609 C 1.869168392408 -2.225359402925 -0.094801576626 H 0.734957368004 0.746942429101 -2.353533247263 C 1.626882286846 2.325546640397 -1.420106272389 C 1.625311406695 0.077193477272 -0.646301073265 H 1.296624567034 3.046686567116 -2.166553592241 C 2.792371885072 -1.904996942485 0.821965194605 H 3.313296618819 -2.671634828972 1.388754908662 N 3.080400865465 -0.563682910833 1.185218306247 C 2.544174050132 0.394622280004 0.276418401970 H 4.087559879074 -0.420021199703 1.330503432365 N 0.933280304901 1.075746880107 -1.409383397911 N 2.922143996740 1.746992436938 0.539506786721 H 0.990967339569 -1.491681373071 -1.774435300456 H 3.007859205154 3.622130844367 -0.473591426792 C 2.550564975509 2.638940836624 -0.502799949077 H 3.923214088706 1.815557391796 0.754265620392 H 1.609190209034 -3.262480076836 -0.298511347936 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.54519270664792, 0.8062183305382066, 0.7690995433531946, -6.936470973022166, 0.9365926478230349, 1.6448583847326508, -7.681561775388684, -3.290400174219484, 0.23511542393600277, -8.742200237930941, -1.0836698381968712, 1.3524369223573278, -5.298650104473805, -3.3910946926057477, -0.6402724277337609, -7.557669085906923, 2.5475724379465645, 2.7733385866297735, -1.4274638849899242, 2.776518683160896, -0.20318724513547087, -2.606853050619565, 2.5206964606917817, 1.3280949632092287, -3.682974574190208, -1.2615409486710265, -0.697253274019135, -3.270495960694931, 4.221624668969891, 1.9513244720440994, -1.8376842312888935, -1.705373023913014, -0.33243700996781145, -4.494909020250381, -5.148702323355805, -1.3520597772968916, -10.280346053093496, -0.49640344217243937, 0.34214875430224084, -8.898080513874474, -4.955198181327264, 0.18100613096676946], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:03:43 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.545192706648 0.806218330538 0.769099543353 12.000000000000 C -6.936470973022 0.936592647823 1.644858384733 12.000000000000 C -7.681561775389 -3.290400174219 0.235115423936 12.000000000000 N -8.742200237931 -1.083669838197 1.352436922357 14.003074004430 C -5.298650104474 -3.391094692606 -0.640272427734 12.000000000000 H -7.557669085907 2.547572437947 2.773338586630 1.007825032230 H -1.427463884990 2.776518683161 -0.203187245135 1.007825032230 N -2.606853050620 2.520696460692 1.328094963209 14.003074004430 N -3.682974574190 -1.261540948671 -0.697253274019 14.003074004430 H -3.270495960695 4.221624668970 1.951324472044 1.007825032230 H -1.837684231289 -1.705373023913 -0.332437009968 1.007825032230 H -4.494909020250 -5.148702323356 -1.352059777297 1.007825032230 H -10.280346053093 -0.496403442172 0.342148754302 1.007825032230 H -8.898080513874 -4.955198181327 0.181006130967 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12305 B = 0.01650 C = 0.01465 [cm^-1] Rotational constants: A = 3688.79957 B = 494.61788 C = 439.34510 [MHz] Nuclear repulsion = 295.519643844639972 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295581 Total Blocks = 2203 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4787 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0289 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.913 [GiB]. Minimum eigenvalue in the overlap matrix is 1.3780101145E-03. Reciprocal condition number of the overlap matrix is 2.4601888755E-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 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.51442716075258 -3.20514e+02 0.00000e+00 @DF-RKS iter 1: -320.40914651079146 1.05281e-01 7.03470e-03 DIIS/ADIIS @DF-RKS iter 2: -320.23281154127289 1.76335e-01 8.47260e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85768787532288 -6.24876e-01 8.09588e-04 DIIS/ADIIS @DF-RKS iter 4: -320.86005986646137 -2.37199e-03 6.01258e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86303482256545 -2.97496e-03 1.71199e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86327238995005 -2.37567e-04 6.79407e-05 DIIS @DF-RKS iter 7: -320.86331054863496 -3.81587e-05 4.73692e-06 DIIS @DF-RKS iter 8: -320.86331068642528 -1.37790e-07 2.81473e-06 DIIS @DF-RKS iter 9: -320.86331075022719 -6.38019e-08 6.47342e-07 DIIS @DF-RKS iter 10: -320.86331075325404 -3.02686e-09 1.52522e-07 DIIS @DF-RKS iter 11: -320.86331075341627 -1.62231e-10 7.84448e-08 DIIS @DF-RKS iter 12: -320.86331075346760 -5.13296e-11 2.02769e-08 DIIS @DF-RKS iter 13: -320.86331075347067 -3.06954e-12 7.93216e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000015925 ; deviation = 1.593e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338114 2A -14.336734 3A -14.320244 4A -10.237452 5A -10.200889 6A -10.194535 7A -10.179717 8A -0.960557 9A -0.899662 10A -0.872196 11A -0.734038 12A -0.681290 13A -0.612464 14A -0.535821 15A -0.514966 16A -0.508425 17A -0.467584 18A -0.450151 19A -0.426728 20A -0.404130 21A -0.382301 22A -0.361413 23A -0.313575 24A -0.281628 25A -0.221379 26A -0.145110 Virtual: 27A 0.026114 28A 0.049262 29A 0.062089 30A 0.086208 31A 0.101020 32A 0.109791 33A 0.114505 34A 0.143353 35A 0.145838 36A 0.208815 37A 0.241532 38A 0.266609 39A 0.324124 40A 0.340968 41A 0.407306 42A 0.424589 43A 0.441503 44A 0.472609 45A 0.484100 46A 0.490581 47A 0.523166 48A 0.529838 49A 0.541356 50A 0.568232 51A 0.584192 52A 0.599091 53A 0.605293 54A 0.616368 55A 0.627975 56A 0.654347 57A 0.664868 58A 0.691218 59A 0.704058 60A 0.763770 61A 0.773713 62A 0.796990 63A 0.824817 64A 0.828202 65A 0.848185 66A 0.878621 67A 0.899622 68A 0.909006 69A 0.953832 70A 0.974611 71A 1.017100 72A 1.027792 73A 1.034919 74A 1.058341 75A 1.073304 76A 1.132482 77A 1.158839 78A 1.233685 79A 1.290501 80A 1.319652 81A 1.353114 82A 1.392203 83A 1.434142 84A 1.452043 85A 1.458241 86A 1.499162 87A 1.530079 88A 1.550568 89A 1.569910 90A 1.582450 91A 1.605000 92A 1.629100 93A 1.656529 94A 1.660511 95A 1.701584 96A 1.727718 97A 1.745340 98A 1.754589 99A 1.800046 100A 1.812448 101A 1.836972 102A 1.868663 103A 1.928930 104A 1.940781 105A 1.972976 106A 2.000175 107A 2.015543 108A 2.024931 109A 2.050252 110A 2.082683 111A 2.088135 112A 2.133331 113A 2.168765 114A 2.229006 115A 2.310153 116A 2.365749 117A 2.399146 118A 2.436100 119A 2.499192 120A 2.522859 121A 2.568630 122A 2.586774 123A 2.605788 124A 2.631529 125A 2.689801 126A 2.707061 127A 2.772540 128A 2.826287 129A 2.848199 130A 2.928960 131A 2.971739 132A 3.141726 133A 3.377075 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86331075347067 => Energetics <= Nuclear Repulsion Energy = 295.5196438446399725 One-Electron Energy = -1019.3606692419964475 Two-Electron Energy = 439.4815511274841242 DFT Exchange-Correlation Energy = -36.4962912535982937 Empirical Dispersion Energy = -0.0075452300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8633107534706710 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 290.2023002 -289.7620971 0.4402031 Dipole Y : 31.6104081 -31.1636648 0.4467433 Dipole Z : -29.7225652 29.2958897 -0.4266754 Magnitude : 0.7585580 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:03:48 2023 Module time: user time = 48.40 seconds = 0.81 minutes system time = 1.15 seconds = 0.02 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 19396.79 seconds = 323.28 minutes system time = 411.12 seconds = 6.85 minutes total time = 1934 seconds = 32.23 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:03:49 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.545192706648 0.806218330538 0.769099543353 12.000000000000 C -6.936470973022 0.936592647823 1.644858384733 12.000000000000 C -7.681561775389 -3.290400174219 0.235115423936 12.000000000000 N -8.742200237931 -1.083669838197 1.352436922357 14.003074004430 C -5.298650104474 -3.391094692606 -0.640272427734 12.000000000000 H -7.557669085907 2.547572437947 2.773338586630 1.007825032230 H -1.427463884990 2.776518683161 -0.203187245135 1.007825032230 N -2.606853050620 2.520696460692 1.328094963209 14.003074004430 N -3.682974574190 -1.261540948671 -0.697253274019 14.003074004430 H -3.270495960695 4.221624668970 1.951324472044 1.007825032230 H -1.837684231289 -1.705373023913 -0.332437009968 1.007825032230 H -4.494909020250 -5.148702323356 -1.352059777297 1.007825032230 H -10.280346053093 -0.496403442172 0.342148754302 1.007825032230 H -8.898080513874 -4.955198181327 0.181006130967 1.007825032230 Nuclear repulsion = 295.519643844639972 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 295581 Total Blocks = 2203 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002643866666 0.000195518514 -0.002299056203 2 -0.001325698690 0.000428210584 0.001209342136 3 -0.003665247736 -0.001824062111 0.000387536089 4 -0.002428231190 0.000530049527 0.000103949235 5 0.006925147507 0.005383493242 -0.001072690371 6 0.000071463578 -0.000060513809 0.000628455259 7 0.007559471040 -0.002382534234 -0.005864742502 8 -0.006995518645 -0.002640875454 0.003836383484 9 -0.004916343861 -0.000763096312 0.004301427734 10 -0.002000731491 0.002189106060 0.001369372149 11 0.002666635079 -0.000725795574 -0.003122248613 12 -0.000234447098 0.000274763041 0.000405309476 13 0.001766657205 -0.000568995061 -0.000113134633 14 -0.000065037812 -0.000025978242 0.000238760972 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:03:50 2023 Module time: user time = 14.34 seconds = 0.24 minutes system time = 0.33 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 19412.92 seconds = 323.55 minutes system time = 411.53 seconds = 6.86 minutes total time = 1936 seconds = 32.27 minutes Psi4 stopped on: Monday, 04 September 2023 03:03PM Psi4 wall time for execution: 0:00:06.58 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0653813505800027, -2.3507001046669913, -1.4760025674946187, 3.532216344013374, -4.205319802241539, -0.17914901608434067, 1.3888681394146636, 1.4115166224856213, -4.447533264486765, 3.074361960498286, 4.394646242328969, -2.683611923860541, 3.071393427236575, 0.14587453071509945, -1.2213320230604074, 2.4502653192353527, 5.757403201961417, -4.09419292546199, 5.276818103215208, -3.5999224911316463, 1.553289102463025, 6.26122318197376, -5.048658133990771, 2.6243664327555294, 5.82111399235154, -1.065206323075938, 2.2397379976852485, 4.807792170245466, 0.7457280322113596, 0.522355075759251, 7.724368692858692, -0.7937250343250241, 2.5142870961505324, 1.7636441745460743, 2.0328669837176743, -2.663348627818326, 5.52205185298957, 3.301337249059583, 1.0195200697290865, 1.8726568710581661, -2.818869261551126, -3.3531967452061666, 5.684030121678496, 6.844835286426965, -0.8949580920020699, 4.81986926889771, 4.98687544250597, -0.9501541996499546, 7.4138001591926495, 3.4309062355456366, 1.4253554483902213, 3.0409287788417445, -6.165193834981882, -0.5641046929409543], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:03:50 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.065381350580 -2.350700104667 -1.476002567495 14.003074004430 C 3.532216344013 -4.205319802242 -0.179149016084 12.000000000000 H 1.388868139415 1.411516622486 -4.447533264487 1.007825032230 C 3.074361960498 4.394646242329 -2.683611923861 12.000000000000 C 3.071393427237 0.145874530715 -1.221332023060 12.000000000000 H 2.450265319235 5.757403201961 -4.094192925462 1.007825032230 C 5.276818103215 -3.599922491132 1.553289102463 12.000000000000 H 6.261223181974 -5.048658133991 2.624366432756 1.007825032230 N 5.821113992352 -1.065206323076 2.239737997685 14.003074004430 C 4.807792170245 0.745728032211 0.522355075759 12.000000000000 H 7.724368692859 -0.793725034325 2.514287096151 1.007825032230 N 1.763644174546 2.032866983718 -2.663348627818 14.003074004430 N 5.522051852990 3.301337249060 1.019520069729 14.003074004430 H 1.872656871058 -2.818869261551 -3.353196745206 1.007825032230 H 5.684030121678 6.844835286427 -0.894958092002 1.007825032230 C 4.819869268898 4.986875442506 -0.950154199650 12.000000000000 H 7.413800159193 3.430906235546 1.425355448390 1.007825032230 H 3.040928778842 -6.165193834982 -0.564104692941 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03453 B = 0.02100 C = 0.01522 [cm^-1] Rotational constants: A = 1035.18650 B = 629.61504 C = 456.26474 [MHz] Nuclear repulsion = 519.722666090105577 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375893 Total Blocks = 2769 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.168 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4268 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6296 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.420 [GiB]. Minimum eigenvalue in the overlap matrix is 9.6030337879E-04. Reciprocal condition number of the overlap matrix is 1.7110787157E-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 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.22749714903830 -4.52227e+02 0.00000e+00 @DF-RKS iter 1: -451.87987539370056 3.47622e-01 5.51709e-03 DIIS/ADIIS @DF-RKS iter 2: -451.69184323824447 1.88032e-01 6.64095e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40052189487341 -7.08679e-01 6.29801e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40538509798921 -4.86320e-03 2.90264e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40665584521378 -1.27075e-03 7.18628e-05 DIIS @DF-RKS iter 6: -452.40672798910339 -7.21439e-05 1.96815e-05 DIIS @DF-RKS iter 7: -452.40673226819365 -4.27909e-06 1.11019e-05 DIIS @DF-RKS iter 8: -452.40673428335828 -2.01516e-06 3.47626e-06 DIIS @DF-RKS iter 9: -452.40673448260873 -1.99250e-07 6.60618e-07 DIIS @DF-RKS iter 10: -452.40673448998274 -7.37401e-09 1.81351e-07 DIIS @DF-RKS iter 11: -452.40673449041338 -4.30646e-10 1.34112e-07 DIIS @DF-RKS iter 12: -452.40673449070351 -2.90129e-10 3.19593e-08 DIIS @DF-RKS iter 13: -452.40673449071960 -1.60867e-11 1.33793e-08 DIIS @DF-RKS iter 14: -452.40673449072142 -1.81899e-12 5.18222e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999491961 ; deviation = -5.080e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339942 2A -14.338888 3A -14.338748 4A -14.337476 5A -10.226046 6A -10.224776 7A -10.205248 8A -10.204256 9A -10.204213 10A -10.203485 11A -0.977301 12A -0.923823 13A -0.920204 14A -0.870805 15A -0.758949 16A -0.705091 17A -0.690144 18A -0.634098 19A -0.556837 20A -0.549451 21A -0.523689 22A -0.509797 23A -0.479234 24A -0.474138 25A -0.448761 26A -0.439750 27A -0.420904 28A -0.408702 29A -0.361026 30A -0.360373 31A -0.350199 32A -0.339480 33A -0.288847 34A -0.261465 35A -0.179191 36A -0.130778 Virtual: 37A 0.008967 38A 0.040815 39A 0.049293 40A 0.057449 41A 0.064300 42A 0.095650 43A 0.106373 44A 0.121153 45A 0.124364 46A 0.128479 47A 0.160287 48A 0.179854 49A 0.222127 50A 0.229512 51A 0.236194 52A 0.293873 53A 0.296905 54A 0.333877 55A 0.375071 56A 0.397207 57A 0.421643 58A 0.435034 59A 0.461993 60A 0.463219 61A 0.465065 62A 0.482042 63A 0.489429 64A 0.491867 65A 0.510458 66A 0.546070 67A 0.550376 68A 0.560730 69A 0.563777 70A 0.577172 71A 0.578722 72A 0.584908 73A 0.598122 74A 0.629618 75A 0.638997 76A 0.642213 77A 0.652462 78A 0.670131 79A 0.676709 80A 0.694922 81A 0.737695 82A 0.739203 83A 0.761221 84A 0.767765 85A 0.773137 86A 0.825108 87A 0.838149 88A 0.852167 89A 0.887175 90A 0.892209 91A 0.935953 92A 0.947448 93A 0.973491 94A 0.981002 95A 1.007216 96A 1.014811 97A 1.028063 98A 1.030084 99A 1.038506 100A 1.052469 101A 1.061909 102A 1.077170 103A 1.122586 104A 1.143885 105A 1.171690 106A 1.256879 107A 1.273031 108A 1.324489 109A 1.331229 110A 1.345310 111A 1.402616 112A 1.413319 113A 1.416257 114A 1.424620 115A 1.447272 116A 1.493272 117A 1.502006 118A 1.542116 119A 1.565747 120A 1.566551 121A 1.578945 122A 1.583064 123A 1.619371 124A 1.626738 125A 1.631225 126A 1.632014 127A 1.633041 128A 1.661555 129A 1.683261 130A 1.699569 131A 1.712797 132A 1.739730 133A 1.766089 134A 1.776172 135A 1.826948 136A 1.829554 137A 1.841619 138A 1.845182 139A 1.913226 140A 1.935085 141A 1.945066 142A 1.960202 143A 1.976127 144A 1.978904 145A 1.990430 146A 2.028679 147A 2.058415 148A 2.059344 149A 2.092405 150A 2.114394 151A 2.129909 152A 2.175441 153A 2.206717 154A 2.226806 155A 2.267303 156A 2.354147 157A 2.372195 158A 2.381103 159A 2.407609 160A 2.431373 161A 2.442196 162A 2.460667 163A 2.530014 164A 2.542055 165A 2.547557 166A 2.593109 167A 2.614351 168A 2.622624 169A 2.687272 170A 2.714758 171A 2.720071 172A 2.755389 173A 2.872118 174A 2.900789 175A 2.904642 176A 2.927209 177A 2.943418 178A 2.993421 179A 3.361740 180A 3.381555 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40673449072142 => Energetics <= Nuclear Repulsion Energy = 519.7226660901055766 One-Electron Energy = -1643.0664391050145241 Two-Electron Energy = 722.1519377154002086 DFT Exchange-Correlation Energy = -51.2029987612126263 Empirical Dispersion Energy = -0.0119004300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4067344907213624 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -288.5476061 289.5361885 0.9885824 Dipole Y : -31.0587521 30.8535914 -0.2051606 Dipole Z : 29.8296060 -30.7022465 -0.8726406 Magnitude : 1.3344990 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:03:57 2023 Module time: user time = 70.79 seconds = 1.18 minutes system time = 1.94 seconds = 0.03 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 19484.72 seconds = 324.75 minutes system time = 413.50 seconds = 6.89 minutes total time = 1943 seconds = 32.38 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:03:57 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.065381350580 -2.350700104667 -1.476002567495 14.003074004430 C 3.532216344013 -4.205319802242 -0.179149016084 12.000000000000 H 1.388868139415 1.411516622486 -4.447533264487 1.007825032230 C 3.074361960498 4.394646242329 -2.683611923861 12.000000000000 C 3.071393427237 0.145874530715 -1.221332023060 12.000000000000 H 2.450265319235 5.757403201961 -4.094192925462 1.007825032230 C 5.276818103215 -3.599922491132 1.553289102463 12.000000000000 H 6.261223181974 -5.048658133991 2.624366432756 1.007825032230 N 5.821113992352 -1.065206323076 2.239737997685 14.003074004430 C 4.807792170245 0.745728032211 0.522355075759 12.000000000000 H 7.724368692859 -0.793725034325 2.514287096151 1.007825032230 N 1.763644174546 2.032866983718 -2.663348627818 14.003074004430 N 5.522051852990 3.301337249060 1.019520069729 14.003074004430 H 1.872656871058 -2.818869261551 -3.353196745206 1.007825032230 H 5.684030121678 6.844835286427 -0.894958092002 1.007825032230 C 4.819869268898 4.986875442506 -0.950154199650 12.000000000000 H 7.413800159193 3.430906235546 1.425355448390 1.007825032230 H 3.040928778842 -6.165193834982 -0.564104692941 1.007825032230 Nuclear repulsion = 519.722666090105577 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 375893 Total Blocks = 2769 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000221047703 0.001230363917 0.004321122776 2 0.000048753565 -0.002488597227 -0.000389497490 3 -0.000556310018 0.000668535678 0.002843810693 4 0.002776723957 0.002712384673 0.000363608403 5 0.004589253475 -0.000417997310 0.001616993308 6 0.000271286170 -0.000517924276 -0.000038067258 7 0.001937689492 0.000362670802 0.002461831027 8 -0.001000399823 0.001788344485 -0.001728053749 9 -0.004660615671 -0.002589822223 -0.003073097266 10 -0.001044757625 -0.000960773577 0.000690691075 11 0.002654906610 0.000807686666 0.001115191140 12 -0.003502969465 -0.001115999003 -0.003817799310 13 -0.003617938185 0.000563182406 -0.003608181936 14 -0.000501277520 -0.000423499237 -0.002889509260 15 -0.001276373423 -0.003282921836 -0.000249755745 16 0.001291786286 0.002468498701 0.001267737811 17 0.002199793490 0.000113829180 0.001144072791 18 0.000625305204 0.001048128108 -0.000036781831 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:04:00 2023 Module time: user time = 23.88 seconds = 0.40 minutes system time = 0.51 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 19509.40 seconds = 325.16 minutes system time = 414.05 seconds = 6.90 minutes total time = 1946 seconds = 32.43 minutes Psi4 stopped on: Monday, 04 September 2023 03:04PM Psi4 wall time for execution: 0:00:09.71 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.54519270664792, 0.8062183305382066, 0.7690995433531946, -6.936470973022166, 0.9365926478230349, 1.6448583847326508, -7.681561775388684, -3.290400174219484, 0.23511542393600277, -8.742200237930941, -1.0836698381968712, 1.3524369223573278, -5.298650104473805, -3.3910946926057477, -0.6402724277337609, -7.557669085906923, 2.5475724379465645, 2.7733385866297735, -1.4274638849899242, 2.776518683160896, -0.20318724513547087, -2.606853050619565, 2.5206964606917817, 1.3280949632092287, -3.682974574190208, -1.2615409486710265, -0.697253274019135, -3.270495960694931, 4.221624668969891, 1.9513244720440994, -1.8376842312888935, -1.705373023913014, -0.33243700996781145, -4.494909020250381, -5.148702323355805, -1.3520597772968916, -10.280346053093496, -0.49640344217243937, 0.34214875430224084, -8.898080513874474, -4.955198181327264, 0.18100613096676946, 2.0653813505800027, -2.3507001046669913, -1.4760025674946187, 3.532216344013374, -4.205319802241539, -0.17914901608434067, 1.3888681394146636, 1.4115166224856213, -4.447533264486765, 3.074361960498286, 4.394646242328969, -2.683611923860541, 3.071393427236575, 0.14587453071509945, -1.2213320230604074, 2.4502653192353527, 5.757403201961417, -4.09419292546199, 5.276818103215208, -3.5999224911316463, 1.553289102463025, 6.26122318197376, -5.048658133990771, 2.6243664327555294, 5.82111399235154, -1.065206323075938, 2.2397379976852485, 4.807792170245466, 0.7457280322113596, 0.522355075759251, 7.724368692858692, -0.7937250343250241, 2.5142870961505324, 1.7636441745460743, 2.0328669837176743, -2.663348627818326, 5.52205185298957, 3.301337249059583, 1.0195200697290865, 1.8726568710581661, -2.818869261551126, -3.3531967452061666, 5.684030121678496, 6.844835286426965, -0.8949580920020699, 4.81986926889771, 4.98687544250597, -0.9501541996499546, 7.4138001591926495, 3.4309062355456366, 1.4253554483902213, 3.0409287788417445, -6.165193834981882, -0.5641046929409543], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:04:00 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.545192706648 0.806218330538 0.769099543353 12.000000000000 C -6.936470973022 0.936592647823 1.644858384733 12.000000000000 C -7.681561775389 -3.290400174219 0.235115423936 12.000000000000 N -8.742200237931 -1.083669838197 1.352436922357 14.003074004430 C -5.298650104474 -3.391094692606 -0.640272427734 12.000000000000 H -7.557669085907 2.547572437947 2.773338586630 1.007825032230 H -1.427463884990 2.776518683161 -0.203187245135 1.007825032230 N -2.606853050620 2.520696460692 1.328094963209 14.003074004430 N -3.682974574190 -1.261540948671 -0.697253274019 14.003074004430 H -3.270495960695 4.221624668970 1.951324472044 1.007825032230 H -1.837684231289 -1.705373023913 -0.332437009968 1.007825032230 H -4.494909020250 -5.148702323356 -1.352059777297 1.007825032230 H -10.280346053093 -0.496403442172 0.342148754302 1.007825032230 H -8.898080513874 -4.955198181327 0.181006130967 1.007825032230 N 2.065381350580 -2.350700104667 -1.476002567495 14.003074004430 C 3.532216344013 -4.205319802242 -0.179149016084 12.000000000000 H 1.388868139415 1.411516622486 -4.447533264487 1.007825032230 C 3.074361960498 4.394646242329 -2.683611923861 12.000000000000 C 3.071393427237 0.145874530715 -1.221332023060 12.000000000000 H 2.450265319235 5.757403201961 -4.094192925462 1.007825032230 C 5.276818103215 -3.599922491132 1.553289102463 12.000000000000 H 6.261223181974 -5.048658133991 2.624366432756 1.007825032230 N 5.821113992352 -1.065206323076 2.239737997685 14.003074004430 C 4.807792170245 0.745728032211 0.522355075759 12.000000000000 H 7.724368692859 -0.793725034325 2.514287096151 1.007825032230 N 1.763644174546 2.032866983718 -2.663348627818 14.003074004430 N 5.522051852990 3.301337249060 1.019520069729 14.003074004430 H 1.872656871058 -2.818869261551 -3.353196745206 1.007825032230 H 5.684030121678 6.844835286427 -0.894958092002 1.007825032230 C 4.819869268898 4.986875442506 -0.950154199650 12.000000000000 H 7.413800159193 3.430906235546 1.425355448390 1.007825032230 H 3.040928778842 -6.165193834982 -0.564104692941 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02674 B = 0.00903 C = 0.00762 [cm^-1] Rotational constants: A = 801.52702 B = 270.84370 C = 228.56227 [MHz] Nuclear repulsion = 1189.784056639684650 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661940 Total Blocks = 4790 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.938 GiB; user supplied 2.483 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2542 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.9594 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.105 [GiB]. Minimum eigenvalue in the overlap matrix is 9.2800613520E-04. Reciprocal condition number of the overlap matrix is 1.6302732982E-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 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.81508982842456 -7.72815e+02 0.00000e+00 @DF-RKS iter 1: -772.33516204977695 4.79928e-01 4.31107e-03 DIIS/ADIIS @DF-RKS iter 2: -771.91757431372866 4.17588e-01 5.25238e-03 DIIS/ADIIS @DF-RKS iter 3: -773.27026550584037 -1.35269e+00 6.32081e-04 DIIS/ADIIS @DF-RKS iter 4: -773.28012689683192 -9.86139e-03 4.45274e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28868820561422 -8.56131e-03 1.76485e-04 DIIS/ADIIS @DF-RKS iter 6: -773.29017927100506 -1.49107e-03 5.48098e-05 DIIS @DF-RKS iter 7: -773.29032015650341 -1.40885e-04 7.57024e-06 DIIS @DF-RKS iter 8: -773.29032230565622 -2.14915e-06 3.34762e-06 DIIS @DF-RKS iter 9: -773.29032279418902 -4.88533e-07 1.13712e-06 DIIS @DF-RKS iter 10: -773.29032284983623 -5.56472e-08 4.44556e-07 DIIS @DF-RKS iter 11: -773.29032285882897 -8.99274e-09 1.55338e-07 DIIS @DF-RKS iter 12: -773.29032285995379 -1.12482e-09 5.75158e-08 DIIS @DF-RKS iter 13: -773.29032286011022 -1.56433e-10 1.87029e-08 DIIS @DF-RKS iter 14: -773.29032286012546 -1.52340e-11 7.93609e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000560053 ; deviation = 5.601e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.359670 2A -14.358701 3A -14.355017 4A -14.354806 5A -14.306441 6A -14.301105 7A -14.299839 8A -10.244166 9A -10.240391 10A -10.220141 11A -10.219339 12A -10.218626 13A -10.217275 14A -10.211520 15A -10.181083 16A -10.174728 17A -10.153956 18A -0.994605 19A -0.941766 20A -0.937178 21A -0.932494 22A -0.888325 23A -0.875174 24A -0.843358 25A -0.774356 26A -0.720158 27A -0.711098 28A -0.706545 29A -0.656713 30A -0.650402 31A -0.588195 32A -0.572823 33A -0.564602 34A -0.539660 35A -0.526376 36A -0.510151 37A -0.496413 38A -0.490962 39A -0.488147 40A -0.484494 41A -0.465087 42A -0.455502 43A -0.444060 44A -0.435286 45A -0.425626 46A -0.421301 47A -0.403642 48A -0.386047 49A -0.375945 50A -0.375030 51A -0.365528 52A -0.356050 53A -0.352400 54A -0.339614 55A -0.307304 56A -0.288469 57A -0.276533 58A -0.258107 59A -0.197244 60A -0.195775 61A -0.149907 62A -0.121507 Virtual: 63A -0.006627 64A 0.028132 65A 0.037318 66A 0.041905 67A 0.047563 68A 0.050566 69A 0.083174 70A 0.085048 71A 0.089957 72A 0.098690 73A 0.103359 74A 0.109593 75A 0.114308 76A 0.121656 77A 0.126964 78A 0.145753 79A 0.149409 80A 0.151871 81A 0.165861 82A 0.180353 83A 0.194450 84A 0.206344 85A 0.214719 86A 0.221669 87A 0.241390 88A 0.267411 89A 0.277333 90A 0.283069 91A 0.290542 92A 0.320533 93A 0.346288 94A 0.361206 95A 0.365943 96A 0.382366 97A 0.405445 98A 0.420164 99A 0.426706 100A 0.438940 101A 0.444084 102A 0.448984 103A 0.450768 104A 0.460877 105A 0.468810 106A 0.477367 107A 0.481149 108A 0.493834 109A 0.503665 110A 0.509165 111A 0.518784 112A 0.528236 113A 0.535371 114A 0.545755 115A 0.546751 116A 0.555198 117A 0.558827 118A 0.564198 119A 0.570980 120A 0.583208 121A 0.585434 122A 0.592210 123A 0.600244 124A 0.611310 125A 0.611646 126A 0.624423 127A 0.629864 128A 0.636514 129A 0.643905 130A 0.645842 131A 0.651822 132A 0.658143 133A 0.664630 134A 0.668182 135A 0.685692 136A 0.704006 137A 0.707058 138A 0.723031 139A 0.729319 140A 0.742198 141A 0.745405 142A 0.761695 143A 0.769875 144A 0.776684 145A 0.787811 146A 0.807789 147A 0.827315 148A 0.829336 149A 0.854674 150A 0.865077 151A 0.875472 152A 0.880928 153A 0.885953 154A 0.895903 155A 0.903711 156A 0.926619 157A 0.932533 158A 0.940512 159A 0.960753 160A 0.963857 161A 0.977207 162A 0.985442 163A 0.993569 164A 1.000019 165A 1.006433 166A 1.013938 167A 1.025483 168A 1.029198 169A 1.035961 170A 1.045009 171A 1.047665 172A 1.058530 173A 1.066567 174A 1.070158 175A 1.087944 176A 1.098984 177A 1.110853 178A 1.130581 179A 1.137193 180A 1.158262 181A 1.163373 182A 1.188372 183A 1.254122 184A 1.259371 185A 1.295084 186A 1.308022 187A 1.320552 188A 1.326024 189A 1.341705 190A 1.361085 191A 1.379628 192A 1.388014 193A 1.407196 194A 1.416178 195A 1.416964 196A 1.432609 197A 1.440062 198A 1.464031 199A 1.477255 200A 1.482121 201A 1.485177 202A 1.496283 203A 1.523144 204A 1.541008 205A 1.551341 206A 1.554654 207A 1.559725 208A 1.563333 209A 1.575850 210A 1.576016 211A 1.597115 212A 1.606300 213A 1.615853 214A 1.616713 215A 1.617975 216A 1.627580 217A 1.628529 218A 1.638888 219A 1.653017 220A 1.665704 221A 1.683979 222A 1.687862 223A 1.694737 224A 1.704110 225A 1.713730 226A 1.722565 227A 1.735560 228A 1.748858 229A 1.761694 230A 1.764120 231A 1.786300 232A 1.804087 233A 1.813739 234A 1.822271 235A 1.826409 236A 1.829686 237A 1.852353 238A 1.864177 239A 1.870483 240A 1.902785 241A 1.912883 242A 1.922073 243A 1.934651 244A 1.946732 245A 1.954475 246A 1.963362 247A 1.968868 248A 1.979118 249A 1.990352 250A 2.010844 251A 2.015911 252A 2.033888 253A 2.045459 254A 2.064018 255A 2.067016 256A 2.085366 257A 2.094937 258A 2.099525 259A 2.106954 260A 2.119782 261A 2.133220 262A 2.143169 263A 2.161721 264A 2.194769 265A 2.202366 266A 2.225081 267A 2.247689 268A 2.262682 269A 2.294342 270A 2.335823 271A 2.347782 272A 2.360173 273A 2.372456 274A 2.390273 275A 2.400873 276A 2.417470 277A 2.427297 278A 2.430768 279A 2.449180 280A 2.464762 281A 2.520762 282A 2.530009 283A 2.539629 284A 2.555226 285A 2.562707 286A 2.593926 287A 2.595901 288A 2.605535 289A 2.609106 290A 2.631452 291A 2.642025 292A 2.661985 293A 2.685350 294A 2.706694 295A 2.709280 296A 2.723569 297A 2.742777 298A 2.752564 299A 2.819096 300A 2.858318 301A 2.871127 302A 2.891512 303A 2.899176 304A 2.917546 305A 2.932640 306A 2.949945 307A 2.965751 308A 2.983576 309A 3.014040 310A 3.183937 311A 3.347062 312A 3.366939 313A 3.407208 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.29032286012546 => Energetics <= Nuclear Repulsion Energy = 1189.7840566396846498 One-Electron Energy = -3411.6522697581913235 Two-Electron Energy = 1536.3134625970285470 DFT Exchange-Correlation Energy = -87.7083278686470038 Empirical Dispersion Energy = -0.0272444700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2903228601253431 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.5286449 -0.2259086 2.3027363 Dipole Y : 0.6202627 -0.3100734 0.3101893 Dipole Z : 0.0913881 -1.4063568 -1.3149687 Magnitude : 2.6698229 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:04:24 2023 Module time: user time = 201.68 seconds = 3.36 minutes system time = 9.62 seconds = 0.16 minutes total time = 24 seconds = 0.40 minutes Total time: user time = 19712.82 seconds = 328.55 minutes system time = 423.74 seconds = 7.06 minutes total time = 1970 seconds = 32.83 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 15:04:24 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.545192706648 0.806218330538 0.769099543353 12.000000000000 C -6.936470973022 0.936592647823 1.644858384733 12.000000000000 C -7.681561775389 -3.290400174219 0.235115423936 12.000000000000 N -8.742200237931 -1.083669838197 1.352436922357 14.003074004430 C -5.298650104474 -3.391094692606 -0.640272427734 12.000000000000 H -7.557669085907 2.547572437947 2.773338586630 1.007825032230 H -1.427463884990 2.776518683161 -0.203187245135 1.007825032230 N -2.606853050620 2.520696460692 1.328094963209 14.003074004430 N -3.682974574190 -1.261540948671 -0.697253274019 14.003074004430 H -3.270495960695 4.221624668970 1.951324472044 1.007825032230 H -1.837684231289 -1.705373023913 -0.332437009968 1.007825032230 H -4.494909020250 -5.148702323356 -1.352059777297 1.007825032230 H -10.280346053093 -0.496403442172 0.342148754302 1.007825032230 H -8.898080513874 -4.955198181327 0.181006130967 1.007825032230 N 2.065381350580 -2.350700104667 -1.476002567495 14.003074004430 C 3.532216344013 -4.205319802242 -0.179149016084 12.000000000000 H 1.388868139415 1.411516622486 -4.447533264487 1.007825032230 C 3.074361960498 4.394646242329 -2.683611923861 12.000000000000 C 3.071393427237 0.145874530715 -1.221332023060 12.000000000000 H 2.450265319235 5.757403201961 -4.094192925462 1.007825032230 C 5.276818103215 -3.599922491132 1.553289102463 12.000000000000 H 6.261223181974 -5.048658133991 2.624366432756 1.007825032230 N 5.821113992352 -1.065206323076 2.239737997685 14.003074004430 C 4.807792170245 0.745728032211 0.522355075759 12.000000000000 H 7.724368692859 -0.793725034325 2.514287096151 1.007825032230 N 1.763644174546 2.032866983718 -2.663348627818 14.003074004430 N 5.522051852990 3.301337249060 1.019520069729 14.003074004430 H 1.872656871058 -2.818869261551 -3.353196745206 1.007825032230 H 5.684030121678 6.844835286427 -0.894958092002 1.007825032230 C 4.819869268898 4.986875442506 -0.950154199650 12.000000000000 H 7.413800159193 3.430906235546 1.425355448390 1.007825032230 H 3.040928778842 -6.165193834982 -0.564104692941 1.007825032230 Nuclear repulsion = 1189.784056639684650 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b 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 = 661940 Total Blocks = 4790 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000348445624 -0.001872303869 -0.002364972401 2 -0.000934846199 -0.001045894946 0.000783592968 3 -0.002601391090 -0.000650725739 0.000609072726 4 -0.000583732897 0.001727991140 -0.000471240773 5 0.005326899568 0.000755115414 -0.001286674923 6 0.000045899843 0.000167333092 -0.000058145092 7 0.003085191325 0.000842546000 -0.003763569344 8 -0.002371945810 -0.003223565449 0.004071814012 9 -0.001034479899 0.000935084300 0.002123753122 10 -0.001119229156 0.003007364962 0.000444506267 11 -0.001555160367 -0.000242956975 0.000492997534 12 -0.000730703069 0.000787544408 0.000219724484 13 0.001825916072 -0.000423195751 0.000754495611 14 0.000305524094 0.000284587239 0.000054342077 15 0.001971084427 0.000235247898 0.003904704201 16 -0.002284625111 0.000422810027 -0.002673605287 17 0.000840192861 0.000715636123 0.002504036364 18 0.000071662304 -0.000778522567 0.000849308409 19 -0.000037526655 -0.000886429081 0.001281005512 20 0.000350609370 -0.000239996302 -0.000116244221 21 0.002788327260 -0.000855893792 0.002697816427 22 -0.000998814216 0.001662283644 -0.001411869824 23 -0.004203269182 -0.002781711706 0.000386195773 24 -0.001410527049 -0.001413694560 -0.002091375028 25 0.003285556607 0.000728162678 0.000364383265 26 -0.001023578672 -0.000641644643 -0.004445936038 27 -0.003282415803 0.002201014225 -0.000369335766 28 0.000297900639 -0.000520970028 -0.002816102258 29 -0.001309212032 -0.003102494645 -0.000098782599 30 0.002040363656 0.003702635015 0.000133142771 31 0.002807867003 -0.000196728036 0.000395588874 32 0.000785108206 0.000645366476 -0.000079188733 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 15:04:33 2023 Module time: user time = 75.00 seconds = 1.25 minutes system time = 2.24 seconds = 0.04 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 19788.67 seconds = 329.81 minutes system time = 426.03 seconds = 7.10 minutes total time = 1979 seconds = 32.98 minutes Psi4 stopped on: Monday, 04 September 2023 03:04PM Psi4 wall time for execution: 0:00:33.46