----------------------------------------------------------------------- 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: Friday, 14 April 2023 01:30PM Process ID: 719968 Host: luna74.fzu.cz PSIDATADIR: /storage/praha1/home/mmithun/miniconda3/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- memory 70GB molecule { 0 1 C -1.682232 -1.177885 0.125556 C -3.039983 -1.177885 0.125556 C -2.957984 1.357506 0.214087 C -3.704877 0.103268 0.169306 C -1.622695 1.271761 0.186066 H -5.851063 -0.220212 0.174188 H -6.044212 2.437723 0.297620 N -0.977634 -2.341268 0.137764 N -0.999961 0.034028 0.137764 H -3.625123 3.500163 0.327732 C -5.106183 1.905083 0.259253 H -0.963481 2.128030 0.196555 H -3.628146 -2.084732 0.119453 C -5.005707 0.447685 0.192364 C -3.877559 2.455428 0.274205 H -0.000000 0.000000 0.000000 H -1.482549 -3.217312 0.174744 H -0.032569 -2.315875 0.491021 -- 0 1 C 2.073520 -1.084999 0.001613 C 3.567912 -1.084999 0.001613 C 3.500137 -3.476593 0.146307 C 4.224247 -2.239959 0.081363 C 2.045631 -3.408440 0.073989 H 1.502386 -4.366730 0.072253 H 4.052085 -0.119103 -0.044416 O 1.500000 0.000000 0.000000 N 1.395740 -2.292612 -0.000000 C 5.633177 -2.532453 0.125583 C 4.394210 -4.469367 0.249053 C 5.732082 -3.873336 0.234010 H 6.440099 -1.819379 0.079505 H 6.646714 -4.444619 0.291230 H 4.195456 -5.527016 0.317391 units angstrom } set { basis CC-pVDZ scf_type df opt_type MIN geom_maxiter 1000 g_convergence qchem print_trajectory_xyz_file true opt_coordinates cartesian step_type nr } optimize('b3lyp') -------------------------------------------------------------------------- Memory set to 65.193 GiB by Python driver. Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 13:30:49 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.937444966052 -0.096917315833 -0.010868722580 12.000000000000 C -3.295195966052 -0.096917315833 -0.010868722580 12.000000000000 C -3.213196966052 2.438473684167 0.077662277420 12.000000000000 C -3.960089966052 1.184235684167 0.032881277420 12.000000000000 C -1.877907966052 2.352728684167 0.049641277420 12.000000000000 H -6.106275966052 0.860755684167 0.037763277420 1.007825032230 H -6.299424966052 3.518690684167 0.161195277420 1.007825032230 N -1.232846966052 -1.260300315833 0.001339277420 14.003074004430 N -1.255173966052 1.114995684167 0.001339277420 14.003074004430 H -3.880335966052 4.581130684167 0.191307277420 1.007825032230 C -5.361395966052 2.986050684167 0.122828277420 12.000000000000 H -1.218693966052 3.208997684167 0.060130277420 1.007825032230 H -3.883358966052 -1.003764315833 -0.016971722580 1.007825032230 C -5.260919966052 1.528652684167 0.055939277420 12.000000000000 C -4.132771966052 3.536395684167 0.137780277420 12.000000000000 H -0.255212966052 1.080967684167 -0.136424722580 1.007825032230 H -1.737761966052 -2.136344315833 0.038319277420 1.007825032230 H -0.287781966052 -1.234907315833 0.354596277420 1.007825032230 C 1.818307033948 -0.004031315833 -0.134811722580 12.000000000000 C 3.312699033948 -0.004031315833 -0.134811722580 12.000000000000 C 3.244924033948 -2.395625315833 0.009882277420 12.000000000000 C 3.969034033948 -1.158991315833 -0.055061722580 12.000000000000 C 1.790418033948 -2.327472315833 -0.062435722580 12.000000000000 H 1.247173033948 -3.285762315833 -0.064171722580 1.007825032230 H 3.796872033948 0.961864684167 -0.180840722580 1.007825032230 O 1.244787033948 1.080967684167 -0.136424722580 15.994914619570 N 1.140527033948 -1.211644315833 -0.136424722580 14.003074004430 C 5.377964033948 -1.451485315833 -0.010841722580 12.000000000000 C 4.138997033948 -3.388399315833 0.112628277420 12.000000000000 C 5.476869033948 -2.792368315833 0.097585277420 12.000000000000 H 6.184886033948 -0.738411315833 -0.056919722580 1.007825032230 H 6.391501033948 -3.363651315833 0.154805277420 1.007825032230 H 3.940243033948 -4.446048315833 0.180966277420 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04932 B = 0.00438 C = 0.00403 [cm^-1] Rotational constants: A = 1478.52646 B = 131.45244 C = 120.82929 [MHz] Nuclear repulsion = 1365.266630951310844 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 680366 Total Blocks = 5028 Max Points = 256 Max Functions = 252 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 1.082 GiB; user supplied 45.681 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46777 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 30.8859 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.213 [GiB]. Minimum eigenvalue in the overlap matrix is 3.9162870218E-04. Reciprocal condition number of the overlap matrix is 6.4284925891E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 345 345 ------------------------- Total 345 345 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -856.94376365616552 -8.56944e+02 0.00000e+00 @DF-RKS iter 1: -855.83593799247683 1.10783e+00 4.05150e-03 DIIS/ADIIS @DF-RKS iter 2: -851.87131652563698 3.96462e+00 6.75267e-03 DIIS/ADIIS @DF-RKS iter 3: -850.88707193805169 9.84245e-01 6.31219e-03 DIIS/ADIIS @DF-RKS iter 4: -856.83389599124962 -5.94682e+00 1.15871e-03 DIIS/ADIIS @DF-RKS iter 5: -856.43868489740112 3.95211e-01 1.91937e-03 DIIS/ADIIS @DF-RKS iter 6: -856.85824730402146 -4.19562e-01 9.21756e-04 DIIS/ADIIS @DF-RKS iter 7: -856.90531560277020 -4.70683e-02 4.90010e-04 DIIS/ADIIS @DF-RKS iter 8: -856.91063684746723 -5.32124e-03 3.94132e-04 DIIS/ADIIS @DF-RKS iter 9: -856.92018202525333 -9.54518e-03 2.84382e-04 DIIS/ADIIS @DF-RKS iter 10: -856.52730496937170 3.92877e-01 1.48038e-03 DIIS/ADIIS @DF-RKS iter 11: -856.54718533631035 -1.98804e-02 1.45381e-03 DIIS/ADIIS @DF-RKS iter 12: -856.54439889904540 2.78644e-03 1.46867e-03 DIIS/ADIIS @DF-RKS iter 13: -856.53476285208251 9.63605e-03 1.48878e-03 DIIS/ADIIS @DF-RKS iter 14: -856.49792312295187 3.68397e-02 1.56880e-03 DIIS/ADIIS @DF-RKS iter 15: -856.50224253004785 -4.31941e-03 1.55652e-03 DIIS/ADIIS @DF-RKS iter 16: -856.49729751375014 4.94502e-03 1.57005e-03 DIIS/ADIIS @DF-RKS iter 17: -856.50989743174512 -1.25999e-02 1.54043e-03 DIIS/ADIIS @DF-RKS iter 18: -856.54010290964607 -3.02055e-02 1.45765e-03 DIIS/ADIIS @DF-RKS iter 19: -856.53648778527122 3.61512e-03 1.46643e-03 DIIS/ADIIS @DF-RKS iter 20: -853.43196057146952 3.10453e+00 5.24939e-03 DIIS/ADIIS @DF-RKS iter 21: -856.64498284030265 -3.21302e+00 1.96498e-03 DIIS/ADIIS @DF-RKS iter 22: -856.80782664483479 -1.62844e-01 1.13692e-03 DIIS/ADIIS @DF-RKS iter 23: -856.86382261261588 -5.59960e-02 8.39188e-04 DIIS/ADIIS @DF-RKS iter 24: -856.89098720639402 -2.71646e-02 6.10584e-04 DIIS/ADIIS @DF-RKS iter 25: -856.91110595334510 -2.01187e-02 4.02481e-04 DIIS/ADIIS @DF-RKS iter 26: -856.49647907993972 4.14627e-01 1.53686e-03 DIIS/ADIIS @DF-RKS iter 27: -856.50612800283432 -9.64892e-03 1.50631e-03 DIIS/ADIIS @DF-RKS iter 28: -856.49391530609432 1.22127e-02 1.54701e-03 DIIS/ADIIS @DF-RKS iter 29: -856.49893609178525 -5.02079e-03 1.52985e-03 DIIS/ADIIS @DF-RKS iter 30: -856.49655747048314 2.37862e-03 1.53720e-03 DIIS/ADIIS @DF-RKS iter 31: -856.48248454291252 1.40729e-02 1.58052e-03 DIIS/ADIIS @DF-RKS iter 32: -856.68477509752620 -2.02291e-01 1.27516e-03 DIIS/ADIIS @DF-RKS iter 33: -856.91260230788691 -2.27827e-01 3.89865e-04 DIIS/ADIIS @DF-RKS iter 34: -856.91596559900881 -3.36329e-03 3.39628e-04 DIIS/ADIIS @DF-RKS iter 35: -856.91839451867872 -2.42892e-03 3.17209e-04 DIIS/ADIIS @DF-RKS iter 36: -856.93893820863627 -2.05437e-02 4.71367e-05 DIIS @DF-RKS iter 37: -856.90602048548169 3.29177e-02 5.04892e-04 DIIS/ADIIS @DF-RKS iter 38: -856.91167785829828 -5.65737e-03 4.61077e-04 DIIS/ADIIS @DF-RKS iter 39: -856.91664774940705 -4.96989e-03 4.17176e-04 DIIS/ADIIS @DF-RKS iter 40: -856.91219249588005 4.45525e-03 4.56196e-04 DIIS/ADIIS @DF-RKS iter 41: -856.93011540960947 -1.79229e-02 2.65321e-04 DIIS/ADIIS @DF-RKS iter 42: -856.93624865154891 -6.13324e-03 1.53082e-04 DIIS/ADIIS @DF-RKS iter 43: -856.93492345779214 1.32519e-03 1.82147e-04 DIIS/ADIIS @DF-RKS iter 44: -856.93888075321479 -3.95730e-03 6.33699e-05 DIIS @DF-RKS iter 45: -856.93928414493519 -4.03392e-04 3.23998e-05 DIIS @DF-RKS iter 46: -856.93941860330074 -1.34458e-04 9.40611e-06 DIIS @DF-RKS iter 47: -856.93942763445625 -9.03116e-06 4.37458e-06 DIIS @DF-RKS iter 48: -856.93943023638030 -2.60192e-06 9.28173e-07 DIIS @DF-RKS iter 49: -856.93943034988922 -1.13509e-07 1.75671e-07 DIIS @DF-RKS iter 50: -856.93943034834592 1.54330e-09 1.84370e-07 DIIS @DF-RKS iter 51: -856.93943035149687 -3.15094e-09 9.62759e-08 DIIS @DF-RKS iter 52: -856.93943035272150 -1.22463e-09 1.91924e-08 DIIS @DF-RKS iter 53: -856.93943035275538 -3.38787e-11 4.04072e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999118494 ; deviation = -8.815e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.146575 2A -14.349217 3A -14.338999 4A -14.316585 5A -10.310342 6A -10.266619 7A -10.256830 8A -10.222081 9A -10.218479 10A -10.216000 11A -10.214624 12A -10.209052 13A -10.203750 14A -10.203424 15A -10.171252 16A -10.168018 17A -10.163070 18A -10.159515 19A -10.155286 20A -10.146714 21A -1.074233 22A -0.970880 23A -0.962065 24A -0.903264 25A -0.891292 26A -0.850058 27A -0.797598 28A -0.761790 29A -0.757285 30A -0.733831 31A -0.703194 32A -0.682496 33A -0.654390 34A -0.624463 35A -0.607891 36A -0.587739 37A -0.575983 38A -0.566440 39A -0.548506 40A -0.537034 41A -0.511564 42A -0.505551 43A -0.494686 44A -0.483127 45A -0.472857 46A -0.456078 47A -0.454393 48A -0.449040 49A -0.442380 50A -0.425455 51A -0.416038 52A -0.413217 53A -0.401238 54A -0.400393 55A -0.384646 56A -0.376095 57A -0.366998 58A -0.350856 59A -0.347774 60A -0.344307 61A -0.327020 62A -0.309321 63A -0.298517 64A -0.285898 65A -0.261347 66A -0.250782 67A -0.237568 68A -0.203338 69A -0.155276 Virtual: 70A -0.139148 71A -0.042798 72A -0.013682 73A 0.019738 74A 0.047632 75A 0.055546 76A 0.059258 77A 0.070152 78A 0.081148 79A 0.086713 80A 0.098571 81A 0.106602 82A 0.107842 83A 0.110466 84A 0.119540 85A 0.125159 86A 0.144431 87A 0.147957 88A 0.153710 89A 0.169159 90A 0.178069 91A 0.180419 92A 0.202910 93A 0.207593 94A 0.229109 95A 0.232268 96A 0.251880 97A 0.258078 98A 0.271626 99A 0.279303 100A 0.294977 101A 0.307301 102A 0.314245 103A 0.323311 104A 0.327972 105A 0.346226 106A 0.365065 107A 0.380205 108A 0.391220 109A 0.396815 110A 0.410283 111A 0.419105 112A 0.425799 113A 0.433295 114A 0.437218 115A 0.456714 116A 0.461180 117A 0.462839 118A 0.470683 119A 0.478300 120A 0.482047 121A 0.485595 122A 0.490166 123A 0.494328 124A 0.507746 125A 0.509025 126A 0.513680 127A 0.516312 128A 0.523636 129A 0.530466 130A 0.536684 131A 0.542858 132A 0.548004 133A 0.552586 134A 0.558352 135A 0.563073 136A 0.566297 137A 0.567314 138A 0.585997 139A 0.592370 140A 0.598078 141A 0.606070 142A 0.611522 143A 0.622422 144A 0.624483 145A 0.634568 146A 0.642560 147A 0.657264 148A 0.662085 149A 0.671777 150A 0.674463 151A 0.685977 152A 0.693487 153A 0.702914 154A 0.705307 155A 0.706374 156A 0.713924 157A 0.724070 158A 0.727881 159A 0.732189 160A 0.747999 161A 0.763062 162A 0.776939 163A 0.805153 164A 0.820288 165A 0.822420 166A 0.842556 167A 0.848632 168A 0.850711 169A 0.869797 170A 0.883654 171A 0.888332 172A 0.895327 173A 0.902888 174A 0.906398 175A 0.920497 176A 0.925487 177A 0.928252 178A 0.940749 179A 0.947065 180A 0.953225 181A 0.969618 182A 0.979470 183A 0.991571 184A 0.998961 185A 1.006083 186A 1.014415 187A 1.018249 188A 1.022923 189A 1.035577 190A 1.042930 191A 1.051151 192A 1.052779 193A 1.062200 194A 1.066792 195A 1.076855 196A 1.080538 197A 1.089899 198A 1.117749 199A 1.125503 200A 1.129650 201A 1.141313 202A 1.161686 203A 1.176589 204A 1.183265 205A 1.198837 206A 1.207762 207A 1.224395 208A 1.236362 209A 1.251191 210A 1.271195 211A 1.294913 212A 1.305058 213A 1.326120 214A 1.340714 215A 1.358727 216A 1.373369 217A 1.394080 218A 1.400463 219A 1.417012 220A 1.424526 221A 1.430579 222A 1.437829 223A 1.454568 224A 1.461395 225A 1.481371 226A 1.486498 227A 1.493765 228A 1.506097 229A 1.516531 230A 1.521736 231A 1.539680 232A 1.543439 233A 1.544916 234A 1.559898 235A 1.569938 236A 1.571794 237A 1.574644 238A 1.585809 239A 1.594530 240A 1.606412 241A 1.612253 242A 1.620719 243A 1.628117 244A 1.639853 245A 1.647962 246A 1.649486 247A 1.659824 248A 1.673984 249A 1.684506 250A 1.688923 251A 1.689886 252A 1.696807 253A 1.706471 254A 1.709006 255A 1.731913 256A 1.738167 257A 1.744851 258A 1.749539 259A 1.764562 260A 1.769901 261A 1.779552 262A 1.789823 263A 1.801688 264A 1.817277 265A 1.827203 266A 1.832459 267A 1.836133 268A 1.839403 269A 1.849495 270A 1.876737 271A 1.880014 272A 1.885442 273A 1.892332 274A 1.907151 275A 1.919188 276A 1.936752 277A 1.941355 278A 1.958170 279A 1.965370 280A 1.991780 281A 2.011652 282A 2.043212 283A 2.048268 284A 2.051683 285A 2.077796 286A 2.083016 287A 2.094732 288A 2.106369 289A 2.126029 290A 2.132967 291A 2.137834 292A 2.149869 293A 2.157719 294A 2.174815 295A 2.179611 296A 2.185515 297A 2.196608 298A 2.202094 299A 2.213908 300A 2.230186 301A 2.258694 302A 2.279910 303A 2.294119 304A 2.305025 305A 2.336922 306A 2.375043 307A 2.410141 308A 2.417588 309A 2.432904 310A 2.451180 311A 2.466988 312A 2.483515 313A 2.489445 314A 2.497951 315A 2.509315 316A 2.516666 317A 2.535004 318A 2.538031 319A 2.548666 320A 2.570379 321A 2.581133 322A 2.638490 323A 2.647730 324A 2.666149 325A 2.713209 326A 2.741681 327A 2.749444 328A 2.768191 329A 2.790804 330A 2.822527 331A 2.840594 332A 2.928643 333A 2.965706 334A 2.987635 335A 3.021542 336A 3.056981 337A 3.127570 338A 3.175548 339A 3.264812 340A 3.314274 341A 3.348029 342A 3.398018 343A 3.453759 344A 3.527229 345A 3.701254 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.93943035275538 => Energetics <= Nuclear Repulsion Energy = 1365.2666309513108445 One-Electron Energy = -3871.7577524435318992 Two-Electron Energy = 1747.7104352531787299 DFT Exchange-Correlation Energy = -98.1587441137127854 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9394303527553802 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 : 3.9135219 -1.9664515 1.9470704 Dipole Y : 0.2158400 -1.8625057 -1.6466657 Dipole Z : -0.5297901 0.6782308 0.1484407 Magnitude : 2.5543347 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 13:40:34 2023 Module time: user time = 578.92 seconds = 9.65 minutes system time = 4.29 seconds = 0.07 minutes total time = 585 seconds = 9.75 minutes Total time: user time = 578.92 seconds = 9.65 minutes system time = 4.29 seconds = 0.07 minutes total time = 585 seconds = 9.75 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 13:40:34 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.937444966052 -0.096917315833 -0.010868722580 12.000000000000 C -3.295195966052 -0.096917315833 -0.010868722580 12.000000000000 C -3.213196966052 2.438473684167 0.077662277420 12.000000000000 C -3.960089966052 1.184235684167 0.032881277420 12.000000000000 C -1.877907966052 2.352728684167 0.049641277420 12.000000000000 H -6.106275966052 0.860755684167 0.037763277420 1.007825032230 H -6.299424966052 3.518690684167 0.161195277420 1.007825032230 N -1.232846966052 -1.260300315833 0.001339277420 14.003074004430 N -1.255173966052 1.114995684167 0.001339277420 14.003074004430 H -3.880335966052 4.581130684167 0.191307277420 1.007825032230 C -5.361395966052 2.986050684167 0.122828277420 12.000000000000 H -1.218693966052 3.208997684167 0.060130277420 1.007825032230 H -3.883358966052 -1.003764315833 -0.016971722580 1.007825032230 C -5.260919966052 1.528652684167 0.055939277420 12.000000000000 C -4.132771966052 3.536395684167 0.137780277420 12.000000000000 H -0.255212966052 1.080967684167 -0.136424722580 1.007825032230 H -1.737761966052 -2.136344315833 0.038319277420 1.007825032230 H -0.287781966052 -1.234907315833 0.354596277420 1.007825032230 C 1.818307033948 -0.004031315833 -0.134811722580 12.000000000000 C 3.312699033948 -0.004031315833 -0.134811722580 12.000000000000 C 3.244924033948 -2.395625315833 0.009882277420 12.000000000000 C 3.969034033948 -1.158991315833 -0.055061722580 12.000000000000 C 1.790418033948 -2.327472315833 -0.062435722580 12.000000000000 H 1.247173033948 -3.285762315833 -0.064171722580 1.007825032230 H 3.796872033948 0.961864684167 -0.180840722580 1.007825032230 O 1.244787033948 1.080967684167 -0.136424722580 15.994914619570 N 1.140527033948 -1.211644315833 -0.136424722580 14.003074004430 C 5.377964033948 -1.451485315833 -0.010841722580 12.000000000000 C 4.138997033948 -3.388399315833 0.112628277420 12.000000000000 C 5.476869033948 -2.792368315833 0.097585277420 12.000000000000 H 6.184886033948 -0.738411315833 -0.056919722580 1.007825032230 H 6.391501033948 -3.363651315833 0.154805277420 1.007825032230 H 3.940243033948 -4.446048315833 0.180966277420 1.007825032230 Nuclear repulsion = 1365.266630951310844 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 680366 Total Blocks = 5028 Max Points = 256 Max Functions = 252 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.011396974667 0.000135913951 -0.004263029676 2 0.041305055859 -0.042845776552 0.000290940018 3 0.002065056983 0.001387173713 -0.000770956471 4 -0.036405812215 0.029911561513 0.003337149995 5 -0.028433308027 0.023099072043 0.001800647294 6 0.007402504410 0.005573720256 0.000275260685 7 0.007317714614 -0.004436537292 -0.000048580615 8 0.040666554283 -0.004982913277 0.000943559392 9 0.038650182949 0.000076973046 -0.001443960468 10 -0.003007869530 -0.008338409452 -0.000081896326 11 0.033167942739 0.034254612917 0.000907808318 12 -0.007457326880 -0.004166479325 0.000274384681 13 0.001094758063 0.006868455226 -0.000695412965 14 0.052038008139 -0.031115994430 -0.002322011982 15 -0.026947067211 -0.003163192820 -0.000048942022 16 -0.017295760301 -0.001939971026 -0.002055013933 17 0.006338149796 -0.004317596852 -0.002249891239 18 -0.008880007421 0.004030798218 0.005196664836 19 -0.045292805649 0.006387218057 0.001172004809 20 0.027033126208 -0.019514130891 0.000154399727 21 0.056784656621 -0.017883514943 0.005741638584 22 -0.008369619076 -0.007505050608 0.001353251063 23 -0.043019046856 0.020565849071 -0.000335267344 24 0.004945847333 -0.004155750278 -0.001662538245 25 -0.002583721231 -0.006900929580 0.000538817669 26 -0.005937486791 -0.012256320547 0.003398252380 27 -0.026245389439 -0.009879750654 -0.004699874113 28 -0.005692854938 -0.004857985877 0.000047244314 29 -0.031478718716 0.026432566697 -0.001684812454 30 -0.001281829270 0.022579296126 -0.001805369344 31 -0.004631729757 -0.005698548147 0.000023645341 32 -0.006163309865 0.004123038510 -0.000726115212 33 0.001661505594 0.008537496084 -0.000571709070 *** tstop() called on luna74.fzu.cz at Fri Apr 14 13:41:37 2023 Module time: user time = 62.38 seconds = 1.04 minutes system time = 0.53 seconds = 0.01 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 641.30 seconds = 10.69 minutes system time = 4.82 seconds = 0.08 minutes total time = 648 seconds = 10.80 minutes ----------------------------------------- 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 -3.66124037 -0.18314718 -0.02053891 6.000000 12.000000 -6.22701791 -0.18314718 -0.02053891 6.000000 12.000000 -6.07206225 4.60804743 0.14676043 6.000000 12.000000 -7.48348547 2.23788111 0.06213661 6.000000 12.000000 -3.54873174 4.44601286 0.09380842 1.000000 1.007825 -11.53918922 1.62659250 0.07136225 1.000000 1.007825 -11.90418793 6.64936171 0.30461493 7.000000 14.003074 -2.32974312 -2.38162243 0.00253087 7.000000 14.003074 -2.37193504 2.10703647 0.00253087 1.000000 1.007825 -7.33277225 8.65708234 0.36151836 6.000000 12.000000 -10.13157003 5.64281799 0.23211180 1.000000 1.007825 -2.30299783 6.06412676 0.11362976 1.000000 1.007825 -7.33848489 -1.89683965 -0.03207191 6.000000 12.000000 -9.94169790 2.88873491 0.10570991 6.000000 12.000000 -7.80980715 6.68281931 0.26036699 1.000000 1.007825 -0.48228261 2.04273287 -0.25780536 1.000000 1.007825 -3.28389419 -4.03710567 0.07241294 1.000000 1.007825 -0.54382910 -2.33363662 0.67008985 6.000000 12.000000 3.43610231 -0.00761808 -0.25475723 6.000000 12.000000 6.26009391 -0.00761808 -0.25475723 6.000000 12.000000 6.13201772 -4.52707575 0.01867480 6.000000 12.000000 7.50038731 -2.19017617 -0.10405158 6.000000 12.000000 3.38339973 -4.39828524 -0.11798642 1.000000 1.007825 2.35681547 -6.20919089 -0.12126698 1.000000 1.007825 7.17504828 1.81766082 -0.34173944 8.000000 15.994915 2.35230658 2.04273287 -0.25780536 7.000000 14.003074 2.15528373 -2.28967592 -0.25780536 6.000000 12.000000 10.16287914 -2.74290972 -0.02048789 6.000000 12.000000 7.82157083 -6.40314671 0.21283660 6.000000 12.000000 10.34978250 -5.27681136 0.18440945 1.000000 1.007825 11.68774072 -1.39539515 -0.10756269 1.000000 1.007825 12.07818648 -6.35637977 0.29253958 1.000000 1.007825 7.44598020 -8.40181366 0.34197670 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.661240 -1.937445 Y(1) = -0.183147 -0.096917 Z(1) = -0.020539 -0.010869 X(2) = -6.227018 -3.295196 Y(2) = -0.183147 -0.096917 Z(2) = -0.020539 -0.010869 X(3) = -6.072062 -3.213197 Y(3) = 4.608047 2.438474 Z(3) = 0.146760 0.077662 X(4) = -7.483485 -3.960090 Y(4) = 2.237881 1.184236 Z(4) = 0.062137 0.032881 X(5) = -3.548732 -1.877908 Y(5) = 4.446013 2.352729 Z(5) = 0.093808 0.049641 X(6) = -11.539189 -6.106276 Y(6) = 1.626593 0.860756 Z(6) = 0.071362 0.037763 X(7) = -11.904188 -6.299425 Y(7) = 6.649362 3.518691 Z(7) = 0.304615 0.161195 X(8) = -2.329743 -1.232847 Y(8) = -2.381622 -1.260300 Z(8) = 0.002531 0.001339 X(9) = -2.371935 -1.255174 Y(9) = 2.107036 1.114996 Z(9) = 0.002531 0.001339 X(10) = -7.332772 -3.880336 Y(10) = 8.657082 4.581131 Z(10) = 0.361518 0.191307 X(11) = -10.131570 -5.361396 Y(11) = 5.642818 2.986051 Z(11) = 0.232112 0.122828 X(12) = -2.302998 -1.218694 Y(12) = 6.064127 3.208998 Z(12) = 0.113630 0.060130 X(13) = -7.338485 -3.883359 Y(13) = -1.896840 -1.003764 Z(13) = -0.032072 -0.016972 X(14) = -9.941698 -5.260920 Y(14) = 2.888735 1.528653 Z(14) = 0.105710 0.055939 X(15) = -7.809807 -4.132772 Y(15) = 6.682819 3.536396 Z(15) = 0.260367 0.137780 X(16) = -0.482283 -0.255213 Y(16) = 2.042733 1.080968 Z(16) = -0.257805 -0.136425 X(17) = -3.283894 -1.737762 Y(17) = -4.037106 -2.136344 Z(17) = 0.072413 0.038319 X(18) = -0.543829 -0.287782 Y(18) = -2.333637 -1.234907 Z(18) = 0.670090 0.354596 X(19) = 3.436102 1.818307 Y(19) = -0.007618 -0.004031 Z(19) = -0.254757 -0.134812 X(20) = 6.260094 3.312699 Y(20) = -0.007618 -0.004031 Z(20) = -0.254757 -0.134812 X(21) = 6.132018 3.244924 Y(21) = -4.527076 -2.395625 Z(21) = 0.018675 0.009882 X(22) = 7.500387 3.969034 Y(22) = -2.190176 -1.158991 Z(22) = -0.104052 -0.055062 X(23) = 3.383400 1.790418 Y(23) = -4.398285 -2.327472 Z(23) = -0.117986 -0.062436 X(24) = 2.356815 1.247173 Y(24) = -6.209191 -3.285762 Z(24) = -0.121267 -0.064172 X(25) = 7.175048 3.796872 Y(25) = 1.817661 0.961865 Z(25) = -0.341739 -0.180841 X(26) = 2.352307 1.244787 Y(26) = 2.042733 1.080968 Z(26) = -0.257805 -0.136425 X(27) = 2.155284 1.140527 Y(27) = -2.289676 -1.211644 Z(27) = -0.257805 -0.136425 X(28) = 10.162879 5.377964 Y(28) = -2.742910 -1.451485 Z(28) = -0.020488 -0.010842 X(29) = 7.821571 4.138997 Y(29) = -6.403147 -3.388399 Z(29) = 0.212837 0.112628 X(30) = 10.349782 5.476869 Y(30) = -5.276811 -2.792368 Z(30) = 0.184409 0.097585 X(31) = 11.687741 6.184886 Y(31) = -1.395395 -0.738411 Z(31) = -0.107563 -0.056920 X(32) = 12.078186 6.391501 Y(32) = -6.356380 -3.363651 Z(32) = 0.292540 0.154805 X(33) = 7.445980 3.940243 Y(33) = -8.401814 -4.446048 Z(33) = 0.341977 0.180966 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.93744 0.09390 0.01720 -1.92024 Y(1) -0.09692 -0.00112 -0.00021 -0.09712 Z(1) -0.01087 0.03512 0.00643 -0.00443 X(2) -3.29520 -0.34030 -0.06234 -3.35754 Y(2) -0.09692 0.35299 0.06467 -0.03225 Z(2) -0.01087 -0.00240 -0.00044 -0.01131 X(3) -3.21320 -0.01701 -0.00312 -3.21631 Y(3) 2.43847 -0.01143 -0.00209 2.43638 Z(3) 0.07766 0.00635 0.00116 0.07883 X(4) -3.96009 0.29994 0.05495 -3.90514 Y(4) 1.18424 -0.24643 -0.04515 1.13909 Z(4) 0.03288 -0.02749 -0.00504 0.02784 X(5) -1.87791 0.23425 0.04292 -1.83499 Y(5) 2.35273 -0.19031 -0.03486 2.31786 Z(5) 0.04964 -0.01484 -0.00272 0.04692 X(6) -6.10628 -0.06099 -0.01117 -6.11745 Y(6) 0.86076 -0.04592 -0.00841 0.85234 Z(6) 0.03776 -0.00227 -0.00042 0.03735 X(7) -6.29942 -0.06029 -0.01104 -6.31047 Y(7) 3.51869 0.03655 0.00670 3.52539 Z(7) 0.16120 0.00040 0.00007 0.16127 X(8) -1.23285 -0.33504 -0.06138 -1.29423 Y(8) -1.26030 0.04105 0.00752 -1.25278 Z(8) 0.00134 -0.00777 -0.00142 -0.00008 X(9) -1.25517 -0.31843 -0.05834 -1.31351 Y(9) 1.11500 -0.00063 -0.00012 1.11488 Z(9) 0.00134 0.01190 0.00218 0.00352 X(10) -3.88034 0.02478 0.00454 -3.87580 Y(10) 4.58113 0.06870 0.01259 4.59372 Z(10) 0.19131 0.00067 0.00012 0.19143 X(11) -5.36140 -0.27326 -0.05006 -5.41146 Y(11) 2.98605 -0.28221 -0.05170 2.93435 Z(11) 0.12283 -0.00748 -0.00137 0.12146 X(12) -1.21869 0.06144 0.01126 -1.20744 Y(12) 3.20900 0.03433 0.00629 3.21529 Z(12) 0.06013 -0.00226 -0.00041 0.05972 X(13) -3.88336 -0.00902 -0.00165 -3.88501 Y(13) -1.00376 -0.05659 -0.01037 -1.01413 Z(13) -0.01697 0.00573 0.00105 -0.01592 X(14) -5.26092 -0.42873 -0.07854 -5.33946 Y(14) 1.52865 0.25636 0.04696 1.57562 Z(14) 0.05594 0.01913 0.00350 0.05944 X(15) -4.13277 0.22201 0.04067 -4.09210 Y(15) 3.53640 0.02606 0.00477 3.54117 Z(15) 0.13778 0.00040 0.00007 0.13785 X(16) -0.25521 0.14249 0.02610 -0.22911 Y(16) 1.08097 0.01598 0.00293 1.08390 Z(16) -0.13642 0.01693 0.00310 -0.13332 X(17) -1.73776 -0.05222 -0.00957 -1.74733 Y(17) -2.13634 0.03557 0.00652 -2.12983 Z(17) 0.03832 0.01854 0.00340 0.04172 X(18) -0.28778 0.07316 0.01340 -0.27438 Y(18) -1.23491 -0.03321 -0.00608 -1.24099 Z(18) 0.35460 -0.04281 -0.00784 0.34675 X(19) 1.81831 0.37315 0.06836 1.88667 Y(19) -0.00403 -0.05262 -0.00964 -0.01367 Z(19) -0.13481 -0.00966 -0.00177 -0.13658 X(20) 3.31270 -0.22272 -0.04080 3.27190 Y(20) -0.00403 0.16077 0.02945 0.02542 Z(20) -0.13481 -0.00127 -0.00023 -0.13504 X(21) 3.24492 -0.46783 -0.08571 3.15922 Y(21) -2.39563 0.14734 0.02699 -2.36863 Z(21) 0.00988 -0.04730 -0.00867 0.00122 X(22) 3.96903 0.06895 0.01263 3.98167 Y(22) -1.15899 0.06183 0.01133 -1.14766 Z(22) -0.05506 -0.01115 -0.00204 -0.05710 X(23) 1.79042 0.35442 0.06493 1.85535 Y(23) -2.32747 -0.16944 -0.03104 -2.35851 Z(23) -0.06244 0.00276 0.00051 -0.06193 X(24) 1.24717 -0.04075 -0.00746 1.23971 Y(24) -3.28576 0.03424 0.00627 -3.27949 Z(24) -0.06417 0.01370 0.00251 -0.06166 X(25) 3.79687 0.02129 0.00390 3.80077 Y(25) 0.96186 0.05685 0.01042 0.97228 Z(25) -0.18084 -0.00444 -0.00081 -0.18165 X(26) 1.24479 0.04892 0.00896 1.25375 Y(26) 1.08097 0.10098 0.01850 1.09947 Z(26) -0.13642 -0.02800 -0.00513 -0.14155 X(27) 1.14053 0.21623 0.03961 1.18014 Y(27) -1.21164 0.08140 0.01491 -1.19673 Z(27) -0.13642 0.03872 0.00709 -0.12933 X(28) 5.37796 0.04690 0.00859 5.38656 Y(28) -1.45149 0.04002 0.00733 -1.44415 Z(28) -0.01084 -0.00039 -0.00007 -0.01091 X(29) 4.13900 0.25934 0.04751 4.18651 Y(29) -3.38840 -0.21777 -0.03990 -3.42829 Z(29) 0.11263 0.01388 0.00254 0.11517 X(30) 5.47687 0.01056 0.00193 5.47880 Y(30) -2.79237 -0.18602 -0.03408 -2.82645 Z(30) 0.09759 0.01487 0.00272 0.10031 X(31) 6.18489 0.03816 0.00699 6.19188 Y(31) -0.73841 0.04695 0.00860 -0.72981 Z(31) -0.05692 -0.00019 -0.00004 -0.05696 X(32) 6.39150 0.05078 0.00930 6.40080 Y(32) -3.36365 -0.03397 -0.00622 -3.36987 Z(32) 0.15481 0.00598 0.00110 0.15590 X(33) 3.94024 -0.01369 -0.00251 3.93774 Y(33) -4.44605 -0.07034 -0.01289 -4.45893 Z(33) 0.18097 0.00471 0.00086 0.18183 ------------------------------------------------------------------------------- ==> 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 -856.93943035 -8.57e+02 5.68e-02 1.76e-02 o 1.62e-01 5.03e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -1.9202432644 -0.0971224537 -0.0044344392 C -3.3575385848 -0.0322492538 -0.0113078447 C -3.2163138015 2.4363799927 0.0788258988 C -3.9051418822 1.1390895141 0.0278444444 C -1.8349929561 2.3178647526 0.0469235213 H -6.1174487269 0.8523431470 0.0373478205 H -6.3104697518 3.5253868464 0.1612686012 N -1.2942258805 -1.2527794965 -0.0000848573 N -1.3135095274 1.1148795071 0.0035186783 H -3.8757961232 4.5937160268 0.1914308853 C -5.4114570631 2.9343494522 0.1214581026 H -1.2074384605 3.2152862420 0.0597161427 H -3.8850113082 -1.0141310246 -0.0159221207 C -5.3394620630 1.5756167310 0.0594439406 C -4.0921001717 3.5411699599 0.1378541467 H -0.2291080990 1.0838957246 -0.1333230454 H -1.7473282733 -2.1298276730 0.0417150872 H -0.2743791778 -1.2409910872 0.3467528382 C 1.8866684502 -0.0136716829 -0.1365806549 C 3.2718973489 0.0254217862 -0.1350447614 C 3.1592177172 -2.3686333379 0.0012162975 C 3.9816664820 -1.1476637798 -0.0571042138 C 1.8553476166 -2.3585127989 -0.0619296963 H 1.2397081590 -3.2794899516 -0.0616624175 H 3.8007717006 0.9722804072 -0.1816539718 O 1.2537486118 1.0994664152 -0.1415537788 N 1.1801397708 -1.1967325934 -0.1293311004 C 5.3865563837 -1.4441530521 -0.0109130295 C 4.1865085484 -3.4282945634 0.1151712015 C 5.4788037267 -2.8264477383 0.1003101606 H 6.1918768044 -0.7298103732 -0.0569554110 H 6.4008034515 -3.3698743075 0.1559012189 H 3.9377352874 -4.4589341443 0.1818291703 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -1.918432368018 -0.096890570010 -0.004304592680 C -3.355727688424 -0.032017370119 -0.011177998141 C -3.214502905050 2.436611876430 0.078955745315 C -3.903330985820 1.139321397808 0.027974290917 C -1.833182059712 2.318096636267 0.047053367846 H -6.115637830487 0.852575030718 0.037477667017 H -6.308658855404 3.525618730056 0.161398447732 N -1.292414984115 -1.252547612792 0.000044989251 N -1.311698631025 1.115111390780 0.003648524878 H -3.873985226780 4.593947910532 0.191560731858 C -5.409646166693 2.934581335907 0.121587949123 H -1.205627564071 3.215518125695 0.059845989189 H -3.883200411797 -1.013899140920 -0.015792274141 C -5.337651166632 1.575848614720 0.059573787118 C -4.090289275285 3.541401843562 0.137983993211 H -0.227297202622 1.084127608316 -0.133193198842 H -1.745517376929 -2.129595789336 0.041844933713 H -0.272568281401 -1.240759203508 0.346882684741 C 1.888479346572 -0.013439799199 -0.136450808384 C 3.273708245268 0.025653669859 -0.134914914911 C 3.161028613622 -2.368401454241 0.001346144016 C 3.983477378373 -1.147431896088 -0.056974367296 C 1.857158512994 -2.358280915229 -0.061799849756 H 1.241519055446 -3.279258067889 -0.061532570931 H 3.802582596972 0.972512290912 -0.181524125269 O 1.255559508242 1.099698298924 -0.141423932241 N 1.181950667198 -1.196500709683 -0.129201253873 C 5.388367280067 -1.443921168432 -0.010783182917 C 4.188319444848 -3.428062679683 0.115301048018 C 5.480614623133 -2.826215854641 0.100440007152 H 6.193687700763 -0.729578489525 -0.056825564474 H 6.402614347916 -3.369642423785 0.156031065428 H 3.939546183835 -4.458702260572 0.181959016881 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 13:41:37 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.918432368018 -0.096890570010 -0.004304592680 12.000000000000 C -3.355727688424 -0.032017370119 -0.011177998141 12.000000000000 C -3.214502905050 2.436611876430 0.078955745315 12.000000000000 C -3.903330985820 1.139321397808 0.027974290917 12.000000000000 C -1.833182059712 2.318096636267 0.047053367846 12.000000000000 H -6.115637830487 0.852575030718 0.037477667017 1.007825032230 H -6.308658855404 3.525618730056 0.161398447732 1.007825032230 N -1.292414984115 -1.252547612792 0.000044989251 14.003074004430 N -1.311698631025 1.115111390780 0.003648524878 14.003074004430 H -3.873985226780 4.593947910532 0.191560731858 1.007825032230 C -5.409646166693 2.934581335907 0.121587949123 12.000000000000 H -1.205627564071 3.215518125695 0.059845989189 1.007825032230 H -3.883200411797 -1.013899140920 -0.015792274141 1.007825032230 C -5.337651166632 1.575848614720 0.059573787118 12.000000000000 C -4.090289275285 3.541401843562 0.137983993211 12.000000000000 H -0.227297202622 1.084127608316 -0.133193198842 1.007825032230 H -1.745517376929 -2.129595789336 0.041844933713 1.007825032230 H -0.272568281401 -1.240759203508 0.346882684741 1.007825032230 C 1.888479346572 -0.013439799199 -0.136450808384 12.000000000000 C 3.273708245268 0.025653669859 -0.134914914911 12.000000000000 C 3.161028613622 -2.368401454241 0.001346144016 12.000000000000 C 3.983477378373 -1.147431896088 -0.056974367296 12.000000000000 C 1.857158512994 -2.358280915229 -0.061799849756 12.000000000000 H 1.241519055446 -3.279258067889 -0.061532570931 1.007825032230 H 3.802582596972 0.972512290912 -0.181524125269 1.007825032230 O 1.255559508242 1.099698298924 -0.141423932241 15.994914619570 N 1.181950667198 -1.196500709683 -0.129201253873 14.003074004430 C 5.388367280067 -1.443921168432 -0.010783182917 12.000000000000 C 4.188319444848 -3.428062679683 0.115301048018 12.000000000000 C 5.480614623133 -2.826215854641 0.100440007152 12.000000000000 H 6.193687700763 -0.729578489525 -0.056825564474 1.007825032230 H 6.402614347916 -3.369642423785 0.156031065428 1.007825032230 H 3.939546183835 -4.458702260572 0.181959016881 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04901 B = 0.00436 C = 0.00401 [cm^-1] Rotational constants: A = 1469.25534 B = 130.84634 C = 120.25483 [MHz] Nuclear repulsion = 1362.199494089615200 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 680534 Total Blocks = 5000 Max Points = 256 Max Functions = 252 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.080 GiB; user supplied 45.690 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46786 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 31.0523 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.205 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6495659397E-04. Reciprocal condition number of the overlap matrix is 6.0366694423E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.85359581789862 -8.56854e+02 3.05784e-03 @DF-RKS iter 1: -856.63584849590313 2.17747e-01 1.42626e-03 DIIS/ADIIS @DF-RKS iter 2: -846.22204328208386 1.04138e+01 7.94927e-03 DIIS/ADIIS @DF-RKS iter 3: -856.60152883252454 -1.03795e+01 1.79332e-03 DIIS/ADIIS @DF-RKS iter 4: -856.77855681280209 -1.77028e-01 1.21498e-03 DIIS/ADIIS @DF-RKS iter 5: -856.82694414044579 -4.83873e-02 7.36697e-04 DIIS/ADIIS @DF-RKS iter 6: -856.69137276867127 1.35571e-01 1.13132e-03 DIIS/ADIIS @DF-RKS iter 7: -856.91231869459637 -2.20946e-01 2.59919e-04 DIIS/ADIIS @DF-RKS iter 8: -856.92189527082655 -9.57658e-03 7.15944e-05 DIIS @DF-RKS iter 9: -856.92182258149694 7.26893e-05 7.41025e-05 DIIS @DF-RKS iter 10: -856.92138283221050 4.39749e-04 9.10897e-05 DIIS @DF-RKS iter 11: -856.92119668532348 1.86147e-04 9.85093e-05 DIIS @DF-RKS iter 12: -856.92240647967094 -1.20979e-03 2.24524e-05 DIIS @DF-RKS iter 13: -856.92244915118783 -4.26715e-05 1.22308e-05 DIIS @DF-RKS iter 14: -856.92245820974506 -9.05856e-06 8.86130e-06 DIIS @DF-RKS iter 15: -856.92246636255140 -8.15281e-06 4.31040e-06 DIIS @DF-RKS iter 16: -856.92246482215910 1.54039e-06 5.47455e-06 DIIS @DF-RKS iter 17: -856.92246862731906 -3.80516e-06 1.32977e-06 DIIS @DF-RKS iter 18: -856.92246885590259 -2.28584e-07 3.10670e-07 DIIS @DF-RKS iter 19: -856.92246886782573 -1.19231e-08 7.89936e-08 DIIS @DF-RKS iter 20: -856.92246886855332 -7.27596e-10 1.37826e-08 DIIS @DF-RKS iter 21: -856.92246886853604 1.72804e-11 1.87950e-08 DIIS @DF-RKS iter 22: -856.92246886858004 -4.39968e-11 8.60890e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999877740 ; deviation = -1.223e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.109708 2A -14.376562 3A -14.342869 4A -14.309251 5A -10.286594 6A -10.269598 7A -10.241307 8A -10.226995 9A -10.204046 10A -10.199840 11A -10.198703 12A -10.195279 13A -10.194318 14A -10.193322 15A -10.188304 16A -10.188215 17A -10.185806 18A -10.183010 19A -10.180059 20A -10.175050 21A -1.023081 22A -1.006071 23A -0.933356 24A -0.919814 25A -0.863367 26A -0.860176 27A -0.793290 28A -0.774817 29A -0.752405 30A -0.744657 31A -0.694810 32A -0.683534 33A -0.645591 34A -0.630841 35A -0.616905 36A -0.586181 37A -0.584859 38A -0.555725 39A -0.550291 40A -0.535949 41A -0.530261 42A -0.507529 43A -0.495388 44A -0.476690 45A -0.469796 46A -0.459281 47A -0.449709 48A -0.449056 49A -0.426018 50A -0.423403 51A -0.416808 52A -0.404785 53A -0.397902 54A -0.395179 55A -0.382826 56A -0.366928 57A -0.365902 58A -0.364199 59A -0.338591 60A -0.335479 61A -0.326799 62A -0.319259 63A -0.276638 64A -0.269168 65A -0.260235 66A -0.248863 67A -0.228908 68A -0.218606 69A -0.152791 Virtual: 70A -0.137895 71A -0.026934 72A -0.021366 73A 0.015871 74A 0.043362 75A 0.046045 76A 0.074248 77A 0.077283 78A 0.081551 79A 0.083996 80A 0.085590 81A 0.094828 82A 0.098774 83A 0.107547 84A 0.124454 85A 0.131488 86A 0.133924 87A 0.140348 88A 0.160276 89A 0.169774 90A 0.173712 91A 0.184614 92A 0.202586 93A 0.209684 94A 0.223403 95A 0.230826 96A 0.253824 97A 0.265155 98A 0.274067 99A 0.281186 100A 0.289341 101A 0.300365 102A 0.317509 103A 0.329187 104A 0.330444 105A 0.351883 106A 0.370700 107A 0.380433 108A 0.393129 109A 0.398491 110A 0.402546 111A 0.414737 112A 0.420713 113A 0.437870 114A 0.442054 115A 0.444330 116A 0.451324 117A 0.468408 118A 0.472180 119A 0.480551 120A 0.484527 121A 0.485350 122A 0.489823 123A 0.491830 124A 0.495509 125A 0.497540 126A 0.500111 127A 0.507263 128A 0.514111 129A 0.520232 130A 0.523321 131A 0.539379 132A 0.542777 133A 0.551721 134A 0.555451 135A 0.563680 136A 0.567090 137A 0.570873 138A 0.584025 139A 0.590334 140A 0.595344 141A 0.604202 142A 0.612897 143A 0.621151 144A 0.630233 145A 0.636017 146A 0.642192 147A 0.650339 148A 0.658875 149A 0.671368 150A 0.676500 151A 0.687921 152A 0.692199 153A 0.695348 154A 0.701754 155A 0.708077 156A 0.713886 157A 0.718283 158A 0.723856 159A 0.726979 160A 0.734743 161A 0.751872 162A 0.787133 163A 0.793003 164A 0.808717 165A 0.826514 166A 0.837354 167A 0.845061 168A 0.853776 169A 0.868783 170A 0.877167 171A 0.878339 172A 0.894170 173A 0.900084 174A 0.908211 175A 0.915128 176A 0.919730 177A 0.933935 178A 0.944069 179A 0.955642 180A 0.960473 181A 0.968190 182A 0.979113 183A 0.982996 184A 1.000381 185A 1.003493 186A 1.012205 187A 1.020793 188A 1.023178 189A 1.027917 190A 1.031602 191A 1.038174 192A 1.042414 193A 1.056327 194A 1.058437 195A 1.065355 196A 1.076909 197A 1.087928 198A 1.103354 199A 1.117772 200A 1.141738 201A 1.147212 202A 1.172511 203A 1.190650 204A 1.193168 205A 1.200846 206A 1.214355 207A 1.221343 208A 1.225826 209A 1.245253 210A 1.267270 211A 1.301733 212A 1.308794 213A 1.334959 214A 1.342291 215A 1.343986 216A 1.368798 217A 1.397222 218A 1.401682 219A 1.416420 220A 1.432615 221A 1.438733 222A 1.440792 223A 1.449561 224A 1.459768 225A 1.471557 226A 1.486445 227A 1.496665 228A 1.503968 229A 1.509988 230A 1.511954 231A 1.519011 232A 1.524112 233A 1.540856 234A 1.547565 235A 1.553786 236A 1.562384 237A 1.581108 238A 1.587790 239A 1.592533 240A 1.592997 241A 1.608760 242A 1.618259 243A 1.620291 244A 1.624290 245A 1.639298 246A 1.645990 247A 1.654991 248A 1.657657 249A 1.672367 250A 1.675762 251A 1.687059 252A 1.693200 253A 1.706358 254A 1.712065 255A 1.722597 256A 1.726999 257A 1.739162 258A 1.757956 259A 1.762682 260A 1.766174 261A 1.780606 262A 1.786995 263A 1.794653 264A 1.807746 265A 1.813207 266A 1.826544 267A 1.829830 268A 1.834261 269A 1.849294 270A 1.853976 271A 1.876791 272A 1.880064 273A 1.892407 274A 1.898301 275A 1.919575 276A 1.929321 277A 1.950518 278A 1.955560 279A 1.972562 280A 1.980498 281A 2.008520 282A 2.035476 283A 2.049719 284A 2.061656 285A 2.064813 286A 2.082424 287A 2.084548 288A 2.093040 289A 2.106763 290A 2.118417 291A 2.146320 292A 2.155221 293A 2.162097 294A 2.170013 295A 2.174908 296A 2.181117 297A 2.201114 298A 2.204340 299A 2.207420 300A 2.215907 301A 2.231295 302A 2.257197 303A 2.273481 304A 2.293491 305A 2.333056 306A 2.372031 307A 2.390808 308A 2.419605 309A 2.428757 310A 2.441345 311A 2.449787 312A 2.467776 313A 2.469390 314A 2.488964 315A 2.506294 316A 2.510241 317A 2.523247 318A 2.527724 319A 2.532349 320A 2.562078 321A 2.591449 322A 2.626595 323A 2.644027 324A 2.655126 325A 2.705074 326A 2.732914 327A 2.754276 328A 2.770833 329A 2.810696 330A 2.831138 331A 2.841711 332A 2.892242 333A 2.951927 334A 2.980342 335A 3.002768 336A 3.044963 337A 3.091730 338A 3.163926 339A 3.271201 340A 3.288158 341A 3.334106 342A 3.393377 343A 3.437475 344A 3.539218 345A 3.693347 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.92246886858004 => Energetics <= Nuclear Repulsion Energy = 1362.1994940896152002 One-Electron Energy = -3865.8189611075717949 Two-Electron Energy = 1744.7881820659868026 DFT Exchange-Correlation Energy = -98.0911839166102055 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9224688685800402 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 : 1.7984416 -1.9140326 -0.1155911 Dipole Y : 0.9062582 -1.8443459 -0.9380877 Dipole Z : -0.4799195 0.6822873 0.2023678 Magnitude : 0.9666036 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 13:46:14 2023 Module time: user time = 274.67 seconds = 4.58 minutes system time = 1.74 seconds = 0.03 minutes total time = 277 seconds = 4.62 minutes Total time: user time = 916.09 seconds = 15.27 minutes system time = 6.56 seconds = 0.11 minutes total time = 925 seconds = 15.42 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 13:46:14 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.918432368018 -0.096890570010 -0.004304592680 12.000000000000 C -3.355727688424 -0.032017370119 -0.011177998141 12.000000000000 C -3.214502905050 2.436611876430 0.078955745315 12.000000000000 C -3.903330985820 1.139321397808 0.027974290917 12.000000000000 C -1.833182059712 2.318096636267 0.047053367846 12.000000000000 H -6.115637830487 0.852575030718 0.037477667017 1.007825032230 H -6.308658855404 3.525618730056 0.161398447732 1.007825032230 N -1.292414984115 -1.252547612792 0.000044989251 14.003074004430 N -1.311698631025 1.115111390780 0.003648524878 14.003074004430 H -3.873985226780 4.593947910532 0.191560731858 1.007825032230 C -5.409646166693 2.934581335907 0.121587949123 12.000000000000 H -1.205627564071 3.215518125695 0.059845989189 1.007825032230 H -3.883200411797 -1.013899140920 -0.015792274141 1.007825032230 C -5.337651166632 1.575848614720 0.059573787118 12.000000000000 C -4.090289275285 3.541401843562 0.137983993211 12.000000000000 H -0.227297202622 1.084127608316 -0.133193198842 1.007825032230 H -1.745517376929 -2.129595789336 0.041844933713 1.007825032230 H -0.272568281401 -1.240759203508 0.346882684741 1.007825032230 C 1.888479346572 -0.013439799199 -0.136450808384 12.000000000000 C 3.273708245268 0.025653669859 -0.134914914911 12.000000000000 C 3.161028613622 -2.368401454241 0.001346144016 12.000000000000 C 3.983477378373 -1.147431896088 -0.056974367296 12.000000000000 C 1.857158512994 -2.358280915229 -0.061799849756 12.000000000000 H 1.241519055446 -3.279258067889 -0.061532570931 1.007825032230 H 3.802582596972 0.972512290912 -0.181524125269 1.007825032230 O 1.255559508242 1.099698298924 -0.141423932241 15.994914619570 N 1.181950667198 -1.196500709683 -0.129201253873 14.003074004430 C 5.388367280067 -1.443921168432 -0.010783182917 12.000000000000 C 4.188319444848 -3.428062679683 0.115301048018 12.000000000000 C 5.480614623133 -2.826215854641 0.100440007152 12.000000000000 H 6.193687700763 -0.729578489525 -0.056825564474 1.007825032230 H 6.402614347916 -3.369642423785 0.156031065428 1.007825032230 H 3.939546183835 -4.458702260572 0.181959016881 1.007825032230 Nuclear repulsion = 1362.199494089615200 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 680534 Total Blocks = 5000 Max Points = 256 Max Functions = 252 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.067827818595 -0.014904273055 -0.000137643758 2 -0.048276862167 0.090837486694 0.003202036723 3 -0.031984716827 0.004991420465 0.000847184811 4 0.100671344011 -0.115902933706 -0.004731244323 5 0.037936582796 -0.036631225751 -0.002586931283 6 0.019924129324 0.008777340398 0.000257010626 7 0.010670326827 -0.002832610577 -0.000080851692 8 -0.035168487332 -0.008293956286 -0.018975165044 9 -0.072590894008 0.034843261349 0.007669446559 10 -0.004676703348 -0.006616951101 -0.000049816678 11 -0.016818264276 -0.027011938202 -0.001424533465 12 -0.008370530201 0.009020424337 0.001033001230 13 -0.000191392679 -0.015599699867 0.000290030050 14 -0.033848813702 0.028103695639 0.001483373365 15 0.025193273187 0.035400452310 0.001222349471 16 0.002996079025 0.001607055179 -0.008008878037 17 0.023322437884 0.012588558667 -0.000496049524 18 0.004792382825 0.002036131688 0.025952191369 19 0.050809884379 -0.017048650683 0.000075388435 20 -0.060936399690 0.004276199491 -0.000210181590 21 -0.155630462979 0.036534267164 -0.006467895151 22 0.029552283327 -0.011380480806 0.001615857606 23 0.087686475542 -0.011722796727 0.004492735295 24 -0.004415951650 -0.004758132156 -0.001484820800 25 0.003431512125 -0.007184415071 0.000224202243 26 -0.005250447922 0.008448110890 0.002993224076 27 -0.018589760406 0.002841309091 -0.008982871514 28 0.012790199643 0.015520118280 -0.001162857084 29 0.027328453768 -0.040657794324 0.006000321081 30 0.009019982069 -0.000440857725 0.000496336370 31 -0.005181732034 -0.004870384075 -0.000037798447 32 -0.011227222935 0.008261728240 -0.001280308812 33 -0.000816759727 0.021828851472 -0.001745740294 *** tstop() called on luna74.fzu.cz at Fri Apr 14 13:47:15 2023 Module time: user time = 60.77 seconds = 1.01 minutes system time = 0.56 seconds = 0.01 minutes total time = 61 seconds = 1.02 minutes Total time: user time = 976.86 seconds = 16.28 minutes system time = 7.12 seconds = 0.12 minutes total time = 986 seconds = 16.43 minutes ----------------------------------------- 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 -3.62531177 -0.18309664 -0.00813450 6.000000 12.000000 -6.34140628 -0.06050406 -0.02112336 6.000000 12.000000 -6.07453012 4.60452912 0.14920473 6.000000 12.000000 -7.37622654 2.15300541 0.05286375 6.000000 12.000000 -3.46421203 4.38056777 0.08891798 1.000000 1.007825 -11.55688058 1.61113331 0.07082253 1.000000 1.007825 -11.92163746 6.66245382 0.30499886 7.000000 14.003074 -2.44231036 -2.36697195 0.00008502 7.000000 14.003074 -2.47875117 2.10725513 0.00689471 1.000000 1.007825 -7.32077109 8.68130339 0.36199732 6.000000 12.000000 -10.22274969 5.54555502 0.22976792 1.000000 1.007825 -2.27830591 6.07644861 0.11309253 1.000000 1.007825 -7.33818527 -1.91599170 -0.02984307 6.000000 12.000000 -10.08669886 2.97792230 0.11257814 6.000000 12.000000 -7.72952650 6.69227958 0.26075196 1.000000 1.007825 -0.42952946 2.04870426 -0.25169867 1.000000 1.007825 -3.29854979 -4.02435280 0.07907546 1.000000 1.007825 -0.51507940 -2.34469508 0.65551327 6.000000 12.000000 3.56870876 -0.02539754 -0.25785466 6.000000 12.000000 6.18641200 0.04847841 -0.25495224 6.000000 12.000000 5.97347835 -4.47563010 0.00254384 6.000000 12.000000 7.52768127 -2.16833203 -0.10766595 6.000000 12.000000 3.50952096 -4.45650506 -0.11678479 1.000000 1.007825 2.34613099 -6.19689964 -0.11627971 1.000000 1.007825 7.18583968 1.83778188 -0.34303088 8.000000 15.994915 2.37266360 2.07812861 -0.26725250 7.000000 14.003074 2.23356305 -2.26105865 -0.24415498 6.000000 12.000000 10.18253842 -2.72861556 -0.02037726 6.000000 12.000000 7.91477668 -6.47809961 0.21788740 6.000000 12.000000 10.35686064 -5.34077394 0.18980411 1.000000 1.007825 11.70437346 -1.37870353 -0.10738475 1.000000 1.007825 12.09918760 -6.36770132 0.29485598 1.000000 1.007825 7.44466335 -8.42572615 0.34385271 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.625312 -1.918432 Y(1) = -0.183097 -0.096891 Z(1) = -0.008135 -0.004305 X(2) = -6.341406 -3.355728 Y(2) = -0.060504 -0.032017 Z(2) = -0.021123 -0.011178 X(3) = -6.074530 -3.214503 Y(3) = 4.604529 2.436612 Z(3) = 0.149205 0.078956 X(4) = -7.376227 -3.903331 Y(4) = 2.153005 1.139321 Z(4) = 0.052864 0.027974 X(5) = -3.464212 -1.833182 Y(5) = 4.380568 2.318097 Z(5) = 0.088918 0.047053 X(6) = -11.556881 -6.115638 Y(6) = 1.611133 0.852575 Z(6) = 0.070823 0.037478 X(7) = -11.921637 -6.308659 Y(7) = 6.662454 3.525619 Z(7) = 0.304999 0.161398 X(8) = -2.442310 -1.292415 Y(8) = -2.366972 -1.252548 Z(8) = 0.000085 0.000045 X(9) = -2.478751 -1.311699 Y(9) = 2.107255 1.115111 Z(9) = 0.006895 0.003649 X(10) = -7.320771 -3.873985 Y(10) = 8.681303 4.593948 Z(10) = 0.361997 0.191561 X(11) = -10.222750 -5.409646 Y(11) = 5.545555 2.934581 Z(11) = 0.229768 0.121588 X(12) = -2.278306 -1.205628 Y(12) = 6.076449 3.215518 Z(12) = 0.113093 0.059846 X(13) = -7.338185 -3.883200 Y(13) = -1.915992 -1.013899 Z(13) = -0.029843 -0.015792 X(14) = -10.086699 -5.337651 Y(14) = 2.977922 1.575849 Z(14) = 0.112578 0.059574 X(15) = -7.729527 -4.090289 Y(15) = 6.692280 3.541402 Z(15) = 0.260752 0.137984 X(16) = -0.429529 -0.227297 Y(16) = 2.048704 1.084128 Z(16) = -0.251699 -0.133193 X(17) = -3.298550 -1.745517 Y(17) = -4.024353 -2.129596 Z(17) = 0.079075 0.041845 X(18) = -0.515079 -0.272568 Y(18) = -2.344695 -1.240759 Z(18) = 0.655513 0.346883 X(19) = 3.568709 1.888479 Y(19) = -0.025398 -0.013440 Z(19) = -0.257855 -0.136451 X(20) = 6.186412 3.273708 Y(20) = 0.048478 0.025654 Z(20) = -0.254952 -0.134915 X(21) = 5.973478 3.161029 Y(21) = -4.475630 -2.368401 Z(21) = 0.002544 0.001346 X(22) = 7.527681 3.983477 Y(22) = -2.168332 -1.147432 Z(22) = -0.107666 -0.056974 X(23) = 3.509521 1.857159 Y(23) = -4.456505 -2.358281 Z(23) = -0.116785 -0.061800 X(24) = 2.346131 1.241519 Y(24) = -6.196900 -3.279258 Z(24) = -0.116280 -0.061533 X(25) = 7.185840 3.802583 Y(25) = 1.837782 0.972512 Z(25) = -0.343031 -0.181524 X(26) = 2.372664 1.255560 Y(26) = 2.078129 1.099698 Z(26) = -0.267252 -0.141424 X(27) = 2.233563 1.181951 Y(27) = -2.261059 -1.196501 Z(27) = -0.244155 -0.129201 X(28) = 10.182538 5.388367 Y(28) = -2.728616 -1.443921 Z(28) = -0.020377 -0.010783 X(29) = 7.914777 4.188319 Y(29) = -6.478100 -3.428063 Z(29) = 0.217887 0.115301 X(30) = 10.356861 5.480615 Y(30) = -5.340774 -2.826216 Z(30) = 0.189804 0.100440 X(31) = 11.704373 6.193688 Y(31) = -1.378704 -0.729578 Z(31) = -0.107385 -0.056826 X(32) = 12.099188 6.402614 Y(32) = -6.367701 -3.369642 Z(32) = 0.294856 0.156031 X(33) = 7.444663 3.939546 Y(33) = -8.425726 -4.458702 Z(33) = 0.343853 0.181959 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.91843 -0.55881 -0.01592 -1.93435 Y(1) -0.09689 0.12279 0.00472 -0.09217 Z(1) -0.00430 0.00113 0.00220 -0.00210 X(2) -3.35573 0.39774 -0.00535 -3.36108 Y(2) -0.03202 -0.74838 -0.00745 -0.03947 Z(2) -0.01118 -0.02638 -0.00117 -0.01235 X(3) -3.21450 0.26351 0.00927 -3.20523 Y(3) 2.43661 -0.04112 -0.00229 2.43432 Z(3) 0.07896 -0.00698 0.00012 0.07908 X(4) -3.90333 -0.82940 -0.01380 -3.91713 Y(4) 1.13932 0.95489 0.02204 1.16136 Z(4) 0.02797 0.03898 -0.00017 0.02781 X(5) -1.83318 -0.31255 0.00228 -1.83091 Y(5) 2.31810 0.30179 0.00007 2.31817 Z(5) 0.04705 0.02131 -0.00008 0.04698 X(6) -6.11564 -0.16415 -0.01007 -6.12571 Y(6) 0.85258 -0.07231 -0.00562 0.84695 Z(6) 0.03748 -0.00212 -0.00022 0.03726 X(7) -6.30866 -0.08791 -0.00706 -6.31572 Y(7) 3.52562 0.02334 0.00316 3.52878 Z(7) 0.16140 0.00067 0.00005 0.16145 X(8) -1.29241 0.28974 -0.00923 -1.30164 Y(8) -1.25255 0.06833 0.00519 -1.24736 Z(8) 0.00004 0.15633 0.00561 0.00565 X(9) -1.31170 0.59806 0.00379 -1.30791 Y(9) 1.11511 -0.28706 -0.01120 1.10391 Z(9) 0.00365 -0.06319 -0.00172 0.00192 X(10) -3.87399 0.03853 0.00308 -3.87090 Y(10) 4.59395 0.05452 0.00634 4.60029 Z(10) 0.19156 0.00041 0.00006 0.19162 X(11) -5.40965 0.13856 -0.01132 -5.42096 Y(11) 2.93458 0.22254 -0.00865 2.92593 Z(11) 0.12159 0.01174 0.00000 0.12159 X(12) -1.20563 0.06896 0.00651 -1.19911 Y(12) 3.21552 -0.07432 -0.00078 3.21474 Z(12) 0.05985 -0.00851 -0.00047 0.05938 X(13) -3.88320 0.00158 -0.00043 -3.88363 Y(13) -1.01390 0.12852 0.00154 -1.01236 Z(13) -0.01579 -0.00239 0.00026 -0.01553 X(14) -5.33765 0.27887 -0.01540 -5.35305 Y(14) 1.57585 -0.23154 0.00673 1.58258 Z(14) 0.05957 -0.01222 0.00070 0.06028 X(15) -4.09029 -0.20756 0.00561 -4.08468 Y(15) 3.54140 -0.29165 -0.00974 3.53166 Z(15) 0.13798 -0.01007 -0.00036 0.13762 X(16) -0.22730 -0.02468 0.00785 -0.21945 Y(16) 1.08413 -0.01324 0.00047 1.08460 Z(16) -0.13319 0.06598 0.00361 -0.12958 X(17) -1.74552 -0.19215 -0.01062 -1.75614 Y(17) -2.12960 -0.10371 -0.00184 -2.13144 Z(17) 0.04184 0.00409 0.00130 0.04315 X(18) -0.27257 -0.03948 0.00301 -0.26955 Y(18) -1.24076 -0.01678 -0.00268 -1.24344 Z(18) 0.34688 -0.21381 -0.01094 0.33594 X(19) 1.88848 -0.41861 0.00667 1.89515 Y(19) -0.01344 0.14046 0.00224 -0.01120 Z(19) -0.13645 -0.00062 -0.00061 -0.13706 X(20) 3.27371 0.50204 0.00593 3.27963 Y(20) 0.02565 -0.03523 0.00850 0.03416 Z(20) -0.13491 0.00173 -0.00001 -0.13492 X(21) 3.16103 1.28220 0.02124 3.18227 Y(21) -2.36840 -0.30100 -0.00266 -2.37106 Z(21) 0.00135 0.05329 -0.00083 0.00052 X(22) 3.98348 -0.24347 -0.00518 3.97830 Y(22) -1.14743 0.09376 0.00745 -1.13998 Z(22) -0.05697 -0.01331 -0.00120 -0.05817 X(23) 1.85716 -0.72242 -0.00630 1.85086 Y(23) -2.35828 0.09658 -0.00663 -2.36491 Z(23) -0.06180 -0.03701 -0.00127 -0.06307 X(24) 1.24152 0.03638 -0.00102 1.24049 Y(24) -3.27926 0.03920 0.00363 -3.27562 Z(24) -0.06153 0.01223 0.00132 -0.06021 X(25) 3.80258 -0.02827 0.00027 3.80285 Y(25) 0.97251 0.05919 0.00580 0.97831 Z(25) -0.18152 -0.00185 -0.00034 -0.18186 X(26) 1.25556 0.04326 0.00475 1.26031 Y(26) 1.09970 -0.06960 0.00350 1.10319 Z(26) -0.14142 -0.02466 -0.00267 -0.14410 X(27) 1.18195 0.15316 0.01929 1.20124 Y(27) -1.19650 -0.02341 0.00409 -1.19241 Z(27) -0.12920 0.07401 0.00526 -0.12394 X(28) 5.38837 -0.10537 -0.00116 5.38721 Y(28) -1.44392 -0.12787 -0.00251 -1.44643 Z(28) -0.01078 0.00958 0.00035 -0.01043 X(29) 4.18832 -0.22515 0.00722 4.19554 Y(29) -3.42806 0.33497 -0.00032 -3.42839 Z(29) 0.11530 -0.04943 -0.00107 0.11423 X(30) 5.48061 -0.07431 -0.00218 5.47843 Y(30) -2.82622 0.00363 -0.01127 -2.83748 Z(30) 0.10044 -0.00409 0.00076 0.10120 X(31) 6.19369 0.04269 0.00406 6.19775 Y(31) -0.72958 0.04013 0.00445 -0.72513 Z(31) -0.05683 0.00031 0.00000 -0.05682 X(32) 6.40261 0.09250 0.00678 6.40939 Y(32) -3.36964 -0.06807 -0.00473 -3.37437 Z(32) 0.15603 0.01055 0.00078 0.15681 X(33) 3.93955 0.00673 -0.00052 3.93903 Y(33) -4.45870 -0.17984 -0.01131 -4.47001 Z(33) 0.18196 0.01438 0.00085 0.18281 ------------------------------------------------------------------------------- ==> 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 -856.92246887 1.70e-02 1.56e-01 3.24e-02 o 4.16e-02 1.26e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -1.9343524103 -0.0921738019 -0.0021006847 C -3.3610758752 -0.0394652386 -0.0123472142 C -3.2052334470 2.4343181903 0.0790783144 C -3.9171345955 1.1613595034 0.0278079762 C -1.8309063075 2.3181677466 0.0469765452 H -6.1257070544 0.8469509475 0.0372604416 H -6.3157187925 3.5287776783 0.1614532667 N -1.3016423804 -1.2473617103 0.0056549643 N -1.3079103268 1.1039107994 0.0019244174 H -3.8709047340 4.6002928143 0.1916224471 C -5.4209645426 2.9259284744 0.1215899378 H -1.1991132643 3.2147408983 0.0593804538 H -3.8836320835 -1.0123635113 -0.0155292983 C -5.3530511639 1.5825800656 0.0602766535 C -4.0846799682 3.5316609106 0.1376212384 H -0.2194521563 1.0846010708 -0.1295824768 H -1.7561378164 -2.1314404173 0.0431458623 H -0.2695541823 -1.2434421898 0.3359402353 C 1.8951528042 -0.0111963711 -0.1370632188 C 3.2796343076 0.0341572443 -0.1349212673 C 3.1822671941 -2.3710630470 0.0005207907 C 3.9782963390 -1.1399813442 -0.0581722340 C 1.8508610992 -2.3649136641 -0.0630661954 H 1.2404944523 -3.2756238407 -0.0602116538 H 3.8028494502 0.9783122923 -0.1818640916 O 1.2603051766 1.1031948687 -0.1440973109 N 1.2012403658 -1.1924084397 -0.1239410289 C 5.3872061161 -1.4464323143 -0.0104299647 C 4.1955355600 -3.4283862661 0.1142337765 C 5.4784317716 -2.8374831892 0.1011980583 H 6.1977511326 -0.7251282188 -0.0568210651 H 6.4093901215 -3.3743677367 0.1568129555 H 3.9390284256 -4.4700086861 0.1828120366 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -1.934545720309 -0.092288245939 -0.002291759576 C -3.361269185209 -0.039579682626 -0.012538289041 C -3.205426756984 2.434203746322 0.078887239575 C -3.917327905507 1.161245059432 0.027616901336 C -1.831099617475 2.318053302565 0.046785470312 H -6.125900364342 0.846836503484 0.037069366766 H -6.315912102479 3.528663234313 0.161262191874 N -1.301835690357 -1.247476154309 0.005463889436 N -1.308103636828 1.103796355378 0.001733342515 H -3.871098043929 4.600178370321 0.191431372244 C -5.421157852616 2.925814030379 0.121398862918 H -1.199306574289 3.214626454320 0.059189378888 H -3.883825393470 -1.012477955312 -0.015720373169 C -5.353244473832 1.582465621578 0.060085578676 C -4.084873278225 3.531546466572 0.137430163533 H -0.219645466250 1.084486626831 -0.129773551674 H -1.756331126427 -2.131554861285 0.042954787457 H -0.269747492235 -1.243556633853 0.335749160418 C 1.894959494266 -0.011310815110 -0.137254293693 C 3.279440997574 0.034042800278 -0.135112342201 C 3.182073884158 -2.371177491040 0.000329715802 C 3.978103029065 -1.140095788216 -0.058363308833 C 1.850667789219 -2.365028108107 -0.063257270275 H 1.240301142271 -3.275738284695 -0.060402728632 H 3.802656140177 0.978197848335 -0.182055166451 O 1.260111866611 1.103080424734 -0.144288385779 N 1.201047055792 -1.192522883740 -0.124132103774 C 5.387012806148 -1.446546758356 -0.010621039549 C 4.195342250031 -3.428500710073 0.114042701664 C 5.478238461633 -2.837597633174 0.101006983452 H 6.197557822669 -0.725242662761 -0.057012139998 H 6.409196811499 -3.374482180735 0.156621880584 H 3.938835115598 -4.470123130067 0.182620961730 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 13:47:15 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.934545720309 -0.092288245939 -0.002291759576 12.000000000000 C -3.361269185209 -0.039579682626 -0.012538289041 12.000000000000 C -3.205426756984 2.434203746322 0.078887239575 12.000000000000 C -3.917327905507 1.161245059432 0.027616901336 12.000000000000 C -1.831099617475 2.318053302565 0.046785470312 12.000000000000 H -6.125900364342 0.846836503484 0.037069366766 1.007825032230 H -6.315912102479 3.528663234313 0.161262191874 1.007825032230 N -1.301835690357 -1.247476154309 0.005463889436 14.003074004430 N -1.308103636828 1.103796355378 0.001733342515 14.003074004430 H -3.871098043929 4.600178370321 0.191431372244 1.007825032230 C -5.421157852616 2.925814030379 0.121398862918 12.000000000000 H -1.199306574289 3.214626454320 0.059189378888 1.007825032230 H -3.883825393470 -1.012477955312 -0.015720373169 1.007825032230 C -5.353244473832 1.582465621578 0.060085578676 12.000000000000 C -4.084873278225 3.531546466572 0.137430163533 12.000000000000 H -0.219645466250 1.084486626831 -0.129773551674 1.007825032230 H -1.756331126427 -2.131554861285 0.042954787457 1.007825032230 H -0.269747492235 -1.243556633853 0.335749160418 1.007825032230 C 1.894959494266 -0.011310815110 -0.137254293693 12.000000000000 C 3.279440997574 0.034042800278 -0.135112342201 12.000000000000 C 3.182073884158 -2.371177491040 0.000329715802 12.000000000000 C 3.978103029065 -1.140095788216 -0.058363308833 12.000000000000 C 1.850667789219 -2.365028108107 -0.063257270275 12.000000000000 H 1.240301142271 -3.275738284695 -0.060402728632 1.007825032230 H 3.802656140177 0.978197848335 -0.182055166451 1.007825032230 O 1.260111866611 1.103080424734 -0.144288385779 15.994914619570 N 1.201047055792 -1.192522883740 -0.124132103774 14.003074004430 C 5.387012806148 -1.446546758356 -0.010621039549 12.000000000000 C 4.195342250031 -3.428500710073 0.114042701664 12.000000000000 C 5.478238461633 -2.837597633174 0.101006983452 12.000000000000 H 6.197557822669 -0.725242662761 -0.057012139998 1.007825032230 H 6.409196811499 -3.374482180735 0.156621880584 1.007825032230 H 3.938835115598 -4.470123130067 0.182620961730 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04891 B = 0.00436 C = 0.00400 [cm^-1] Rotational constants: A = 1466.41086 B = 130.60039 C = 120.02690 [MHz] Nuclear repulsion = 1361.074104207495566 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 680575 Total Blocks = 5003 Max Points = 256 Max Functions = 252 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.079 GiB; user supplied 45.694 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46790 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 31.1145 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.201 [GiB]. Minimum eigenvalue in the overlap matrix is 3.8215260147E-04. Reciprocal condition number of the overlap matrix is 6.3260336762E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.92612428401208 -8.56926e+02 4.90662e-04 @DF-RKS iter 1: -856.93590599124082 -9.78171e-03 1.73933e-04 DIIS/ADIIS @DF-RKS iter 2: -856.69421928088218 2.41687e-01 1.23912e-03 DIIS/ADIIS @DF-RKS iter 3: -856.90521038051054 -2.10991e-01 4.93456e-04 DIIS/ADIIS @DF-RKS iter 4: -856.93405165810145 -2.88413e-02 1.90475e-04 DIIS/ADIIS @DF-RKS iter 5: -856.93310038712650 9.51271e-04 2.09008e-04 DIIS/ADIIS @DF-RKS iter 6: -856.93538598083057 -2.28559e-03 1.62994e-04 DIIS/ADIIS @DF-RKS iter 7: -856.93363747947637 1.74850e-03 1.94852e-04 DIIS/ADIIS @DF-RKS iter 8: -856.93244919104666 1.18829e-03 2.15892e-04 DIIS/ADIIS @DF-RKS iter 9: -856.93648535512932 -4.03616e-03 1.34303e-04 DIIS/ADIIS @DF-RKS iter 10: -856.93873815659697 -2.25280e-03 2.75317e-05 DIIS @DF-RKS iter 11: -856.93874429850928 -6.14191e-06 2.64178e-05 DIIS @DF-RKS iter 12: -856.93883175484279 -8.74563e-05 4.43840e-06 DIIS @DF-RKS iter 13: -856.93883359981078 -1.84497e-06 1.91731e-06 DIIS @DF-RKS iter 14: -856.93883404296514 -4.43154e-07 4.11898e-07 DIIS @DF-RKS iter 15: -856.93883401812036 2.48448e-08 5.67273e-07 DIIS @DF-RKS iter 16: -856.93883405453062 -3.64103e-08 1.73400e-07 DIIS @DF-RKS iter 17: -856.93883405511099 -5.80371e-10 1.51867e-07 DIIS @DF-RKS iter 18: -856.93883405716565 -2.05466e-09 8.77941e-08 DIIS @DF-RKS iter 19: -856.93883405811312 -9.47466e-10 1.68078e-08 DIIS @DF-RKS iter 20: -856.93883405816064 -4.75211e-11 4.63294e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999770691 ; deviation = -2.293e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.109915 2A -14.376399 3A -14.341851 4A -14.310673 5A -10.284879 6A -10.270007 7A -10.242682 8A -10.230196 9A -10.203153 10A -10.199578 11A -10.198959 12A -10.197905 13A -10.194104 14A -10.193006 15A -10.188476 16A -10.187549 17A -10.186795 18A -10.183287 19A -10.180979 20A -10.174701 21A -1.022716 22A -1.005204 23A -0.931477 24A -0.918722 25A -0.863974 26A -0.860766 27A -0.789485 28A -0.776659 29A -0.754058 30A -0.740509 31A -0.693793 32A -0.683957 33A -0.646303 34A -0.632153 35A -0.615836 36A -0.584872 37A -0.583372 38A -0.554492 39A -0.548064 40A -0.534732 41A -0.528665 42A -0.504742 43A -0.494080 44A -0.477546 45A -0.471459 46A -0.462153 47A -0.451125 48A -0.448438 49A -0.426263 50A -0.420950 51A -0.417484 52A -0.400261 53A -0.397317 54A -0.396650 55A -0.382008 56A -0.366973 57A -0.365188 58A -0.364110 59A -0.340113 60A -0.337147 61A -0.331543 62A -0.318499 63A -0.274301 64A -0.266758 65A -0.261675 66A -0.249670 67A -0.231594 68A -0.217582 69A -0.152802 Virtual: 70A -0.138007 71A -0.030917 72A -0.021403 73A 0.019285 74A 0.042962 75A 0.046395 76A 0.074385 77A 0.077905 78A 0.081311 79A 0.083238 80A 0.085464 81A 0.093702 82A 0.098530 83A 0.107745 84A 0.124431 85A 0.129975 86A 0.133510 87A 0.141397 88A 0.159056 89A 0.169614 90A 0.172738 91A 0.184486 92A 0.204620 93A 0.211401 94A 0.223526 95A 0.231482 96A 0.255199 97A 0.266497 98A 0.274024 99A 0.280971 100A 0.289989 101A 0.300978 102A 0.316543 103A 0.327332 104A 0.332255 105A 0.351638 106A 0.370484 107A 0.378242 108A 0.394075 109A 0.399894 110A 0.402974 111A 0.414670 112A 0.421407 113A 0.437680 114A 0.442732 115A 0.443367 116A 0.450719 117A 0.467188 118A 0.469325 119A 0.481147 120A 0.483309 121A 0.485780 122A 0.487353 123A 0.493471 124A 0.496276 125A 0.497784 126A 0.499913 127A 0.504561 128A 0.511267 129A 0.518170 130A 0.520668 131A 0.537829 132A 0.542718 133A 0.551242 134A 0.555317 135A 0.562359 136A 0.566319 137A 0.570561 138A 0.582802 139A 0.589619 140A 0.593241 141A 0.602884 142A 0.611767 143A 0.620594 144A 0.629782 145A 0.635758 146A 0.640949 147A 0.650508 148A 0.657241 149A 0.670727 150A 0.675587 151A 0.688297 152A 0.691057 153A 0.694343 154A 0.701206 155A 0.706563 156A 0.712005 157A 0.717880 158A 0.722940 159A 0.725463 160A 0.733744 161A 0.750211 162A 0.786440 163A 0.793854 164A 0.808636 165A 0.824182 166A 0.835900 167A 0.844585 168A 0.853509 169A 0.869789 170A 0.878478 171A 0.878909 172A 0.893728 173A 0.898075 174A 0.906714 175A 0.915642 176A 0.921237 177A 0.931162 178A 0.942683 179A 0.954092 180A 0.956878 181A 0.964974 182A 0.979129 183A 0.982463 184A 1.000735 185A 1.004339 186A 1.012900 187A 1.021365 188A 1.024220 189A 1.027906 190A 1.032335 191A 1.036517 192A 1.041580 193A 1.055268 194A 1.056156 195A 1.065483 196A 1.074967 197A 1.085951 198A 1.105535 199A 1.118249 200A 1.137563 201A 1.142072 202A 1.173378 203A 1.188367 204A 1.191218 205A 1.198902 206A 1.212330 207A 1.221237 208A 1.225661 209A 1.245538 210A 1.266549 211A 1.301660 212A 1.308896 213A 1.331670 214A 1.340832 215A 1.342482 216A 1.368687 217A 1.395928 218A 1.400979 219A 1.415737 220A 1.431352 221A 1.437349 222A 1.440472 223A 1.448674 224A 1.459962 225A 1.470236 226A 1.484976 227A 1.498120 228A 1.501792 229A 1.510326 230A 1.512384 231A 1.515790 232A 1.522247 233A 1.542382 234A 1.546071 235A 1.554683 236A 1.560033 237A 1.584340 238A 1.587333 239A 1.591586 240A 1.593294 241A 1.606283 242A 1.614607 243A 1.617496 244A 1.625834 245A 1.637969 246A 1.646534 247A 1.655758 248A 1.657159 249A 1.670464 250A 1.676434 251A 1.686585 252A 1.692330 253A 1.704939 254A 1.710054 255A 1.718711 256A 1.725024 257A 1.738413 258A 1.752954 259A 1.759398 260A 1.767250 261A 1.776806 262A 1.790278 263A 1.793202 264A 1.807806 265A 1.811850 266A 1.825923 267A 1.827973 268A 1.833904 269A 1.844507 270A 1.852517 271A 1.879130 272A 1.882222 273A 1.891479 274A 1.896431 275A 1.917539 276A 1.925534 277A 1.945908 278A 1.952268 279A 1.967003 280A 1.974927 281A 2.008152 282A 2.035648 283A 2.048729 284A 2.059804 285A 2.063552 286A 2.073958 287A 2.081145 288A 2.089142 289A 2.103997 290A 2.109095 291A 2.143982 292A 2.153431 293A 2.163221 294A 2.167715 295A 2.172318 296A 2.176150 297A 2.194454 298A 2.199161 299A 2.201985 300A 2.211041 301A 2.230989 302A 2.257847 303A 2.271547 304A 2.288562 305A 2.329649 306A 2.367470 307A 2.391973 308A 2.416579 309A 2.422375 310A 2.437563 311A 2.443006 312A 2.459255 313A 2.467280 314A 2.479747 315A 2.492840 316A 2.506488 317A 2.514931 318A 2.521598 319A 2.527254 320A 2.559556 321A 2.583744 322A 2.624163 323A 2.643104 324A 2.653699 325A 2.704351 326A 2.732472 327A 2.746515 328A 2.770434 329A 2.800773 330A 2.825268 331A 2.832730 332A 2.897993 333A 2.943953 334A 2.972210 335A 2.994133 336A 3.034548 337A 3.082547 338A 3.163856 339A 3.259323 340A 3.277743 341A 3.336791 342A 3.396087 343A 3.438395 344A 3.544024 345A 3.701593 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.93883405816064 => Energetics <= Nuclear Repulsion Energy = 1361.0741042074955658 One-Electron Energy = -3863.6316651633560468 Two-Electron Energy = 1743.6892924784920069 DFT Exchange-Correlation Energy = -98.0705655807921630 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9388340581606371 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 : 1.7579311 -1.9146837 -0.1567526 Dipole Y : 0.9047216 -1.8471833 -0.9424616 Dipole Z : -0.4822997 0.6764385 0.1941388 Magnitude : 0.9749334 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 13:51:32 2023 Module time: user time = 254.37 seconds = 4.24 minutes system time = 1.31 seconds = 0.02 minutes total time = 257 seconds = 4.28 minutes Total time: user time = 1231.38 seconds = 20.52 minutes system time = 8.44 seconds = 0.14 minutes total time = 1243 seconds = 20.72 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 13:51:32 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.934545720309 -0.092288245939 -0.002291759576 12.000000000000 C -3.361269185209 -0.039579682626 -0.012538289041 12.000000000000 C -3.205426756984 2.434203746322 0.078887239575 12.000000000000 C -3.917327905507 1.161245059432 0.027616901336 12.000000000000 C -1.831099617475 2.318053302565 0.046785470312 12.000000000000 H -6.125900364342 0.846836503484 0.037069366766 1.007825032230 H -6.315912102479 3.528663234313 0.161262191874 1.007825032230 N -1.301835690357 -1.247476154309 0.005463889436 14.003074004430 N -1.308103636828 1.103796355378 0.001733342515 14.003074004430 H -3.871098043929 4.600178370321 0.191431372244 1.007825032230 C -5.421157852616 2.925814030379 0.121398862918 12.000000000000 H -1.199306574289 3.214626454320 0.059189378888 1.007825032230 H -3.883825393470 -1.012477955312 -0.015720373169 1.007825032230 C -5.353244473832 1.582465621578 0.060085578676 12.000000000000 C -4.084873278225 3.531546466572 0.137430163533 12.000000000000 H -0.219645466250 1.084486626831 -0.129773551674 1.007825032230 H -1.756331126427 -2.131554861285 0.042954787457 1.007825032230 H -0.269747492235 -1.243556633853 0.335749160418 1.007825032230 C 1.894959494266 -0.011310815110 -0.137254293693 12.000000000000 C 3.279440997574 0.034042800278 -0.135112342201 12.000000000000 C 3.182073884158 -2.371177491040 0.000329715802 12.000000000000 C 3.978103029065 -1.140095788216 -0.058363308833 12.000000000000 C 1.850667789219 -2.365028108107 -0.063257270275 12.000000000000 H 1.240301142271 -3.275738284695 -0.060402728632 1.007825032230 H 3.802656140177 0.978197848335 -0.182055166451 1.007825032230 O 1.260111866611 1.103080424734 -0.144288385779 15.994914619570 N 1.201047055792 -1.192522883740 -0.124132103774 14.003074004430 C 5.387012806148 -1.446546758356 -0.010621039549 12.000000000000 C 4.195342250031 -3.428500710073 0.114042701664 12.000000000000 C 5.478238461633 -2.837597633174 0.101006983452 12.000000000000 H 6.197557822669 -0.725242662761 -0.057012139998 1.007825032230 H 6.409196811499 -3.374482180735 0.156621880584 1.007825032230 H 3.938835115598 -4.470123130067 0.182620961730 1.007825032230 Nuclear repulsion = 1361.074104207495566 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 680575 Total Blocks = 5003 Max Points = 256 Max Functions = 252 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.056253680641 -0.005735617853 0.000220861935 2 -0.029480109802 0.047972973686 0.001579014475 3 -0.019116600774 0.000989990952 0.000705530676 4 0.081044605005 -0.067525877159 -0.003158923547 5 0.025849551330 -0.024850733619 -0.001886178738 6 0.016994932852 0.006162706803 0.000166559678 7 0.008609491140 -0.001931153025 -0.000053814505 8 -0.036377949727 -0.000364583831 -0.018771083292 9 -0.065140732205 0.015228400887 0.006336235520 10 -0.002434922218 0.003810454249 0.000458118199 11 -0.021225664551 -0.046343330631 -0.002256038084 12 -0.007268096949 0.010098186513 0.000992020183 13 0.002688506385 -0.010900387328 0.000315316699 14 -0.036144643792 0.042133972366 0.002367123396 15 0.030653158028 0.020147084623 0.000375569078 16 0.003873950650 0.004524310121 -0.007469358948 17 0.019831782950 0.006737695753 -0.000234082920 18 0.008405332777 -0.000027428027 0.026031699051 19 0.047476167704 -0.021641653654 -0.000371669242 20 -0.055042586174 0.005802588396 0.000105689032 21 -0.110267075657 0.034787655875 -0.004334580930 22 0.016243215436 -0.002800656685 0.000789956040 23 0.046080290955 -0.020163857675 0.002147272182 24 -0.000135546230 0.000237646018 -0.001273552623 25 0.001138338478 -0.009690436349 0.000313782385 26 -0.004508070256 0.009693266591 0.002811093966 27 -0.005420719493 0.007936544166 -0.008354098681 28 0.008669537176 0.014776627231 -0.001154338994 29 0.033416471099 -0.026477802792 0.005044334970 30 -0.002838513552 -0.011294682530 0.001104120902 31 -0.001195784386 -0.000308360910 -0.000382866746 32 -0.008020450289 0.006944897495 -0.001153910386 33 -0.002654875795 0.012115524361 -0.001020954906 *** tstop() called on luna74.fzu.cz at Fri Apr 14 13:52:36 2023 Module time: user time = 63.74 seconds = 1.06 minutes system time = 0.59 seconds = 0.01 minutes total time = 64 seconds = 1.07 minutes Total time: user time = 1295.13 seconds = 21.59 minutes system time = 9.03 seconds = 0.15 minutes total time = 1307 seconds = 21.78 minutes ----------------------------------------- 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 -3.65576159 -0.17439951 -0.00433080 6.000000 12.000000 -6.35187819 -0.07479476 -0.02369393 6.000000 12.000000 -6.05737869 4.59997841 0.14907528 6.000000 12.000000 -7.40267689 2.19443513 0.05218838 6.000000 12.000000 -3.46027679 4.38048589 0.08841173 1.000000 1.007825 -11.57627396 1.60028906 0.07005095 1.000000 1.007825 -11.93534411 6.66820710 0.30474138 7.000000 14.003074 -2.46011292 -2.35738828 0.01032525 7.000000 14.003074 -2.47195762 2.08587281 0.00327554 1.000000 1.007825 -7.31531511 8.69307725 0.36175287 6.000000 12.000000 -10.24450362 5.52898721 0.22941060 1.000000 1.007825 -2.26636097 6.07476359 0.11185172 1.000000 1.007825 -7.33936631 -1.91330604 -0.02970720 6.000000 12.000000 -10.11616594 2.99042663 0.11354529 6.000000 12.000000 -7.71929175 6.67365562 0.25970537 1.000000 1.007825 -0.41506978 2.04938271 -0.24523647 1.000000 1.007825 -3.31898481 -4.02805491 0.08117278 1.000000 1.007825 -0.50974888 -2.34998146 0.63447396 6.000000 12.000000 3.58095446 -0.02137434 -0.25937302 6.000000 12.000000 6.19724533 0.06433157 -0.25532532 6.000000 12.000000 6.01324815 -4.48087605 0.00062307 6.000000 12.000000 7.51752522 -2.15446880 -0.11029067 6.000000 12.000000 3.49725527 -4.46925540 -0.11953892 1.000000 1.007825 2.34382947 -6.19024822 -0.11414461 1.000000 1.007825 7.18597865 1.84852603 -0.34403440 8.000000 15.994915 2.38126632 2.08451990 -0.27266553 7.000000 14.003074 2.26965000 -2.25354165 -0.23457568 6.000000 12.000000 10.17997884 -2.73357720 -0.02007086 6.000000 12.000000 7.92804786 -6.47892736 0.21550947 6.000000 12.000000 10.35237034 -5.36228238 0.19087554 1.000000 1.007825 11.71168693 -1.37051001 -0.10773733 1.000000 1.007825 12.11162666 -6.37684714 0.29597246 1.000000 1.007825 7.44331962 -8.44730846 0.34510360 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.655762 -1.934546 Y(1) = -0.174400 -0.092288 Z(1) = -0.004331 -0.002292 X(2) = -6.351878 -3.361269 Y(2) = -0.074795 -0.039580 Z(2) = -0.023694 -0.012538 X(3) = -6.057379 -3.205427 Y(3) = 4.599978 2.434204 Z(3) = 0.149075 0.078887 X(4) = -7.402677 -3.917328 Y(4) = 2.194435 1.161245 Z(4) = 0.052188 0.027617 X(5) = -3.460277 -1.831100 Y(5) = 4.380486 2.318053 Z(5) = 0.088412 0.046785 X(6) = -11.576274 -6.125900 Y(6) = 1.600289 0.846837 Z(6) = 0.070051 0.037069 X(7) = -11.935344 -6.315912 Y(7) = 6.668207 3.528663 Z(7) = 0.304741 0.161262 X(8) = -2.460113 -1.301836 Y(8) = -2.357388 -1.247476 Z(8) = 0.010325 0.005464 X(9) = -2.471958 -1.308104 Y(9) = 2.085873 1.103796 Z(9) = 0.003276 0.001733 X(10) = -7.315315 -3.871098 Y(10) = 8.693077 4.600178 Z(10) = 0.361753 0.191431 X(11) = -10.244504 -5.421158 Y(11) = 5.528987 2.925814 Z(11) = 0.229411 0.121399 X(12) = -2.266361 -1.199307 Y(12) = 6.074764 3.214626 Z(12) = 0.111852 0.059189 X(13) = -7.339366 -3.883825 Y(13) = -1.913306 -1.012478 Z(13) = -0.029707 -0.015720 X(14) = -10.116166 -5.353244 Y(14) = 2.990427 1.582466 Z(14) = 0.113545 0.060086 X(15) = -7.719292 -4.084873 Y(15) = 6.673656 3.531546 Z(15) = 0.259705 0.137430 X(16) = -0.415070 -0.219645 Y(16) = 2.049383 1.084487 Z(16) = -0.245236 -0.129774 X(17) = -3.318985 -1.756331 Y(17) = -4.028055 -2.131555 Z(17) = 0.081173 0.042955 X(18) = -0.509749 -0.269747 Y(18) = -2.349981 -1.243557 Z(18) = 0.634474 0.335749 X(19) = 3.580954 1.894959 Y(19) = -0.021374 -0.011311 Z(19) = -0.259373 -0.137254 X(20) = 6.197245 3.279441 Y(20) = 0.064332 0.034043 Z(20) = -0.255325 -0.135112 X(21) = 6.013248 3.182074 Y(21) = -4.480876 -2.371177 Z(21) = 0.000623 0.000330 X(22) = 7.517525 3.978103 Y(22) = -2.154469 -1.140096 Z(22) = -0.110291 -0.058363 X(23) = 3.497255 1.850668 Y(23) = -4.469255 -2.365028 Z(23) = -0.119539 -0.063257 X(24) = 2.343829 1.240301 Y(24) = -6.190248 -3.275738 Z(24) = -0.114145 -0.060403 X(25) = 7.185979 3.802656 Y(25) = 1.848526 0.978198 Z(25) = -0.344034 -0.182055 X(26) = 2.381266 1.260112 Y(26) = 2.084520 1.103080 Z(26) = -0.272666 -0.144288 X(27) = 2.269650 1.201047 Y(27) = -2.253542 -1.192523 Z(27) = -0.234576 -0.124132 X(28) = 10.179979 5.387013 Y(28) = -2.733577 -1.446547 Z(28) = -0.020071 -0.010621 X(29) = 7.928048 4.195342 Y(29) = -6.478927 -3.428501 Z(29) = 0.215509 0.114043 X(30) = 10.352370 5.478238 Y(30) = -5.362282 -2.837598 Z(30) = 0.190876 0.101007 X(31) = 11.711687 6.197558 Y(31) = -1.370510 -0.725243 Z(31) = -0.107737 -0.057012 X(32) = 12.111627 6.409197 Y(32) = -6.376847 -3.374482 Z(32) = 0.295972 0.156622 X(33) = 7.443320 3.938835 Y(33) = -8.447308 -4.470123 Z(33) = 0.345104 0.182621 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.93455 -0.46346 -0.06401 -1.99855 Y(1) -0.09229 0.04725 0.00129 -0.09099 Z(1) -0.00229 -0.00182 0.00673 0.00444 X(2) -3.36127 0.24288 -0.04201 -3.40328 Y(2) -0.03958 -0.39524 0.03408 -0.00550 Z(2) -0.01254 -0.01301 -0.00212 -0.01466 X(3) -3.20543 0.15750 0.01703 -3.18839 Y(3) 2.43420 -0.00816 -0.00093 2.43328 Z(3) 0.07889 -0.00581 0.00000 0.07889 X(4) -3.91733 -0.66770 -0.05324 -3.97056 Y(4) 1.16125 0.55633 0.01714 1.17839 Z(4) 0.02762 0.02603 -0.00245 0.02516 X(5) -1.83110 -0.21297 0.01847 -1.81263 Y(5) 2.31805 0.20474 -0.01060 2.30745 Z(5) 0.04679 0.01554 -0.00105 0.04574 X(6) -6.12590 -0.14002 -0.03970 -6.16560 Y(6) 0.84684 -0.05077 -0.01842 0.82842 Z(6) 0.03707 -0.00137 -0.00104 0.03603 X(7) -6.31591 -0.07093 -0.02622 -6.34213 Y(7) 3.52866 0.01591 0.01034 3.53900 Z(7) 0.16126 0.00044 -0.00018 0.16108 X(8) -1.30184 0.29971 -0.01203 -1.31386 Y(8) -1.24748 0.00300 0.00265 -1.24483 Z(8) 0.00546 0.15465 0.02930 0.03476 X(9) -1.30810 0.53668 0.03248 -1.27562 Y(9) 1.10380 -0.12546 -0.00900 1.09479 Z(9) 0.00173 -0.05220 -0.00720 -0.00547 X(10) -3.87110 0.02006 0.00740 -3.86370 Y(10) 4.60018 -0.03139 -0.00042 4.59976 Z(10) 0.19143 -0.00377 -0.00139 0.19004 X(11) -5.42116 0.17487 -0.02108 -5.44224 Y(11) 2.92581 0.38181 0.03202 2.95783 Z(11) 0.12140 0.01859 0.00252 0.12392 X(12) -1.19931 0.05988 0.02458 -1.17472 Y(12) 3.21463 -0.08320 -0.01050 3.20412 Z(12) 0.05919 -0.00817 -0.00247 0.05672 X(13) -3.88383 -0.02215 -0.00922 -3.89304 Y(13) -1.01248 0.08981 0.00158 -1.01090 Z(13) -0.01572 -0.00260 0.00038 -0.01534 X(14) -5.35324 0.29779 -0.03216 -5.38540 Y(14) 1.58247 -0.34713 -0.02647 1.55599 Z(14) 0.06009 -0.01950 -0.00085 0.05923 X(15) -4.08487 -0.25254 -0.00742 -4.09230 Y(15) 3.53155 -0.16599 -0.01513 3.51642 Z(15) 0.13743 -0.00309 -0.00015 0.13728 X(16) -0.21965 -0.03192 0.02395 -0.19569 Y(16) 1.08449 -0.03727 -0.00678 1.07771 Z(16) -0.12977 0.06154 0.01548 -0.11429 X(17) -1.75633 -0.16339 -0.04205 -1.79838 Y(17) -2.13155 -0.05551 0.00139 -2.13017 Z(17) 0.04295 0.00193 0.00392 0.04688 X(18) -0.26975 -0.06925 -0.00131 -0.27106 Y(18) -1.24356 0.00023 -0.00569 -1.24925 Z(18) 0.33575 -0.21447 -0.05357 0.28218 X(19) 1.89496 -0.39114 0.00526 1.90022 Y(19) -0.01131 0.17830 0.02850 0.01719 Z(19) -0.13725 0.00306 -0.00146 -0.13871 X(20) 3.27944 0.45348 0.03798 3.31742 Y(20) 0.03404 -0.04781 0.02423 0.05827 Z(20) -0.13511 -0.00087 -0.00107 -0.13618 X(21) 3.18207 0.90846 0.04263 3.22470 Y(21) -2.37118 -0.28661 -0.02460 -2.39577 Z(21) 0.00033 0.03571 -0.00533 -0.00500 X(22) 3.97810 -0.13382 -0.00082 3.97728 Y(22) -1.14010 0.02307 0.01076 -1.12933 Z(22) -0.05836 -0.00651 -0.00341 -0.06177 X(23) 1.85067 -0.37964 0.03645 1.88712 Y(23) -2.36503 0.16612 0.00356 -2.36147 Z(23) -0.06326 -0.01769 -0.00131 -0.06457 X(24) 1.24030 0.00112 -0.01268 1.22762 Y(24) -3.27574 -0.00196 0.00266 -3.27308 Z(24) -0.06040 0.01049 0.00464 -0.05576 X(25) 3.80266 -0.00938 0.00453 3.80719 Y(25) 0.97820 0.07984 0.03079 1.00899 Z(25) -0.18206 -0.00259 -0.00192 -0.18397 X(26) 1.26011 0.03714 0.01750 1.27761 Y(26) 1.10308 -0.07986 0.00474 1.10782 Z(26) -0.14429 -0.02316 -0.01108 -0.15537 X(27) 1.20105 0.04466 0.04524 1.24629 Y(27) -1.19252 -0.06539 0.00005 -1.19247 Z(27) -0.12413 0.06883 0.02170 -0.10244 X(28) 5.38701 -0.07143 -0.00089 5.38613 Y(28) -1.44655 -0.12174 -0.01553 -1.46208 Z(28) -0.01062 0.00951 0.00151 -0.00911 X(29) 4.19534 -0.27531 -0.00437 4.19098 Y(29) -3.42850 0.21814 -0.01600 -3.44450 Z(29) 0.11404 -0.04156 -0.00492 0.10912 X(30) 5.47824 0.02339 0.01709 5.49533 Y(30) -2.83760 0.09305 -0.01292 -2.85052 Z(30) 0.10101 -0.00910 0.00057 0.10158 X(31) 6.19756 0.00985 0.00677 6.20432 Y(31) -0.72524 0.00254 0.00676 -0.71849 Z(31) -0.05701 0.00315 0.00056 -0.05645 X(32) 6.40920 0.06608 0.02168 6.43088 Y(32) -3.37448 -0.05722 -0.01822 -3.39270 Z(32) 0.15662 0.00951 0.00281 0.15944 X(33) 3.93884 0.02187 0.00279 3.94163 Y(33) -4.47012 -0.09982 -0.02769 -4.49781 Z(33) 0.18262 0.00841 0.00179 0.18441 ------------------------------------------------------------------------------- ==> 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 -856.93883406 -1.64e-02 1.10e-01 2.45e-02 o 1.21e-01 3.77e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -1.9985529164 -0.0909948929 0.0044427878 C -3.4032807753 -0.0055037893 -0.0146563160 C -3.1883944792 2.4332763848 0.0788901540 C -3.9705629192 1.1783886255 0.0251641243 C -1.8126317774 2.3074501239 0.0457397136 H -6.1656042085 0.8284158085 0.0360312512 H -6.3421276228 3.5390043276 0.1610816809 N -1.3138623076 -1.2448287903 0.0347607583 N -1.2756226312 1.0947936324 -0.0054695784 H -3.8637011325 4.5997619515 0.1900372889 C -5.4422426940 2.9578343803 0.1239178446 H -1.1747218074 3.2041226383 0.0567239522 H -3.8930413172 -1.0108994937 -0.0153433335 C -5.3854003656 1.5559944647 0.0592342630 C -4.0922953280 3.5164156124 0.1372822002 H -0.1956925394 1.0777105489 -0.1142943063 H -1.7983803098 -2.1301697442 0.0468766161 H -0.2710615165 -1.2492514512 0.2821795586 C 1.9002157448 0.0171888458 -0.1387115172 C 3.3174245133 0.0582688492 -0.1361786430 C 3.2246998791 -2.3957728728 -0.0050035204 C 3.9772804230 -1.1293324948 -0.0617744092 C 1.8871150602 -2.3614714051 -0.0645686146 H 1.2276196718 -3.2730781402 -0.0557593556 H 3.8071889315 1.0089865026 -0.1839748192 O 1.2776086187 1.1078199363 -0.1553664009 N 1.2462884020 -1.1924715421 -0.1024355148 C 5.3861250358 -1.4620809158 -0.0091115894 C 4.1909768939 -3.4444995045 0.1091222012 C 5.4953258103 -2.8505171267 0.1015752847 H 6.2043229541 -0.7184869280 -0.0564506966 H 6.4308791447 -3.3926974592 0.1594350189 H 3.9416281341 -4.4978120220 0.1844144524 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.000631617799 -0.092157314307 0.003487226528 C -3.405359476746 -0.006666210689 -0.015611877269 C -3.190473180590 2.432113963401 0.077934592718 C -3.972641620618 1.177226204081 0.024208562971 C -1.814710478872 2.306287702474 0.044784152305 H -6.167682909978 0.827253387123 0.035075689866 H -6.344206324192 3.537841906206 0.160126119569 N -1.315941008990 -1.245991211683 0.033805196985 N -1.277701332665 1.093631210973 -0.006425139677 H -3.865779833937 4.598599530067 0.189081727581 C -5.444321395456 2.956671958865 0.122962283295 H -1.176800508796 3.202960216890 0.055768390849 H -3.895120018626 -1.012061915047 -0.016298894862 C -5.387479067070 1.554832043289 0.058278701684 C -4.094374029461 3.515253190979 0.136326638918 H -0.197771240861 1.076548127481 -0.115249867647 H -1.800459011187 -2.131332165560 0.045921054813 H -0.273140217943 -1.250413872546 0.281223997295 C 1.898137043323 0.016026424416 -0.139667078564 C 3.315345811903 0.057106427815 -0.137134204337 C 3.222621177669 -2.396935294221 -0.005959081675 C 3.975201721520 -1.130494916162 -0.062729970492 C 1.885036358797 -2.362633826533 -0.065524175930 H 1.225540970392 -3.274240561575 -0.056714916966 H 3.805110230017 1.007824081223 -0.184930380543 O 1.275529917313 1.106657514894 -0.156321962255 N 1.244209700584 -1.193633963478 -0.103391076140 C 5.384046334404 -1.463243337149 -0.010067150735 C 4.188898192418 -3.445661925901 0.108166639839 C 5.493247108867 -2.851679548117 0.100619723432 H 6.202244252662 -0.719649349372 -0.057406257886 H 6.428800443253 -3.393859880610 0.158479457557 H 3.939549432654 -4.498974443390 0.183458891095 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 13:52:36 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.000631617799 -0.092157314307 0.003487226528 12.000000000000 C -3.405359476746 -0.006666210689 -0.015611877269 12.000000000000 C -3.190473180590 2.432113963401 0.077934592718 12.000000000000 C -3.972641620618 1.177226204081 0.024208562971 12.000000000000 C -1.814710478872 2.306287702474 0.044784152305 12.000000000000 H -6.167682909978 0.827253387123 0.035075689866 1.007825032230 H -6.344206324192 3.537841906206 0.160126119569 1.007825032230 N -1.315941008990 -1.245991211683 0.033805196985 14.003074004430 N -1.277701332665 1.093631210973 -0.006425139677 14.003074004430 H -3.865779833937 4.598599530067 0.189081727581 1.007825032230 C -5.444321395456 2.956671958865 0.122962283295 12.000000000000 H -1.176800508796 3.202960216890 0.055768390849 1.007825032230 H -3.895120018626 -1.012061915047 -0.016298894862 1.007825032230 C -5.387479067070 1.554832043289 0.058278701684 12.000000000000 C -4.094374029461 3.515253190979 0.136326638918 12.000000000000 H -0.197771240861 1.076548127481 -0.115249867647 1.007825032230 H -1.800459011187 -2.131332165560 0.045921054813 1.007825032230 H -0.273140217943 -1.250413872546 0.281223997295 1.007825032230 C 1.898137043323 0.016026424416 -0.139667078564 12.000000000000 C 3.315345811903 0.057106427815 -0.137134204337 12.000000000000 C 3.222621177669 -2.396935294221 -0.005959081675 12.000000000000 C 3.975201721520 -1.130494916162 -0.062729970492 12.000000000000 C 1.885036358797 -2.362633826533 -0.065524175930 12.000000000000 H 1.225540970392 -3.274240561575 -0.056714916966 1.007825032230 H 3.805110230017 1.007824081223 -0.184930380543 1.007825032230 O 1.275529917313 1.106657514894 -0.156321962255 15.994914619570 N 1.244209700584 -1.193633963478 -0.103391076140 14.003074004430 C 5.384046334404 -1.463243337149 -0.010067150735 12.000000000000 C 4.188898192418 -3.445661925901 0.108166639839 12.000000000000 C 5.493247108867 -2.851679548117 0.100619723432 12.000000000000 H 6.202244252662 -0.719649349372 -0.057406257886 1.007825032230 H 6.428800443253 -3.393859880610 0.158479457557 1.007825032230 H 3.939549432654 -4.498974443390 0.183458891095 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04841 B = 0.00432 C = 0.00397 [cm^-1] Rotational constants: A = 1451.39447 B = 129.60997 C = 119.08526 [MHz] Nuclear repulsion = 1356.065113543038024 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 680897 Total Blocks = 4999 Max Points = 256 Max Functions = 252 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.075 GiB; user supplied 45.705 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46802 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 31.3531 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.189 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6891959186E-04. Reciprocal condition number of the overlap matrix is 6.1332242202E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.90255221977566 -8.56903e+02 8.73534e-04 @DF-RKS iter 1: -856.91548510974440 -1.29329e-02 5.83765e-04 DIIS/ADIIS @DF-RKS iter 2: -856.42992110037824 4.85564e-01 2.14331e-03 DIIS/ADIIS @DF-RKS iter 3: -856.74983773788767 -3.19917e-01 1.12026e-03 DIIS/ADIIS @DF-RKS iter 4: -856.89492727950699 -1.45090e-01 6.23071e-04 DIIS/ADIIS @DF-RKS iter 5: -856.94274805445377 -4.78208e-02 3.30605e-04 DIIS/ADIIS @DF-RKS iter 6: -856.94350868403126 -7.60630e-04 3.37632e-04 DIIS/ADIIS @DF-RKS iter 7: -856.93887235885984 4.63633e-03 3.72371e-04 DIIS/ADIIS @DF-RKS iter 8: -856.94184655157972 -2.97419e-03 3.46611e-04 DIIS/ADIIS @DF-RKS iter 9: -856.96015254192571 -1.83060e-02 3.28172e-05 DIIS @DF-RKS iter 10: -856.95920595622647 9.46586e-04 8.53404e-05 DIIS @DF-RKS iter 11: -856.95997806165531 -7.72105e-04 4.44623e-05 DIIS @DF-RKS iter 12: -856.96023394907684 -2.55887e-04 9.47960e-06 DIIS @DF-RKS iter 13: -856.96024148027902 -7.53120e-06 5.87206e-06 DIIS @DF-RKS iter 14: -856.96024511318933 -3.63291e-06 2.84005e-06 DIIS @DF-RKS iter 15: -856.96024618751164 -1.07432e-06 4.53594e-07 DIIS @DF-RKS iter 16: -856.96024621147569 -2.39640e-08 1.09431e-07 DIIS @DF-RKS iter 17: -856.96024620309811 8.37758e-09 2.63024e-07 DIIS @DF-RKS iter 18: -856.96024621149559 -8.39748e-09 7.56509e-08 DIIS @DF-RKS iter 19: -856.96024621195772 -4.62137e-10 4.97960e-08 DIIS @DF-RKS iter 20: -856.96024621226377 -3.06045e-10 1.05432e-08 DIIS @DF-RKS iter 21: -856.96024621228833 -2.45564e-11 2.78923e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999170367 ; deviation = -8.296e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.119735 2A -14.374358 3A -14.342076 4A -14.315136 5A -10.282570 6A -10.279039 7A -10.242040 8A -10.237304 9A -10.208721 10A -10.202929 11A -10.198471 12A -10.197820 13A -10.196177 14A -10.194369 15A -10.194311 16A -10.186423 17A -10.185991 18A -10.185381 19A -10.185028 20A -10.174872 21A -1.038413 22A -0.995888 23A -0.933328 24A -0.911753 25A -0.864260 26A -0.858017 27A -0.787478 28A -0.779654 29A -0.743991 30A -0.741758 31A -0.690357 32A -0.685659 33A -0.641624 34A -0.633970 35A -0.613669 36A -0.584947 37A -0.579564 38A -0.555287 39A -0.545603 40A -0.535718 41A -0.522521 42A -0.501104 43A -0.494729 44A -0.475173 45A -0.468608 46A -0.463256 47A -0.451404 48A -0.440851 49A -0.431663 50A -0.428045 51A -0.419112 52A -0.396796 53A -0.394556 54A -0.389917 55A -0.385539 56A -0.373464 57A -0.370535 58A -0.358586 59A -0.349553 60A -0.336436 61A -0.332277 62A -0.323422 63A -0.282529 64A -0.267565 65A -0.264972 66A -0.253094 67A -0.225516 68A -0.220666 69A -0.153183 Virtual: 70A -0.138073 71A -0.029178 72A -0.023722 73A 0.018364 74A 0.039985 75A 0.046047 76A 0.070757 77A 0.075496 78A 0.079958 79A 0.081026 80A 0.085710 81A 0.095628 82A 0.097113 83A 0.107558 84A 0.121439 85A 0.129251 86A 0.129881 87A 0.140999 88A 0.161130 89A 0.166769 90A 0.168458 91A 0.180676 92A 0.208674 93A 0.213425 94A 0.230746 95A 0.233505 96A 0.244982 97A 0.263856 98A 0.277390 99A 0.287019 100A 0.290492 101A 0.299159 102A 0.315878 103A 0.318119 104A 0.337907 105A 0.352631 106A 0.368334 107A 0.382537 108A 0.392898 109A 0.394686 110A 0.399830 111A 0.409795 112A 0.417684 113A 0.433453 114A 0.437757 115A 0.442822 116A 0.446073 117A 0.464705 118A 0.469436 119A 0.480951 120A 0.483329 121A 0.484777 122A 0.488966 123A 0.491749 124A 0.492959 125A 0.494865 126A 0.497526 127A 0.502662 128A 0.506657 129A 0.513173 130A 0.522061 131A 0.534980 132A 0.543267 133A 0.546322 134A 0.553619 135A 0.561187 136A 0.563582 137A 0.574190 138A 0.576921 139A 0.589071 140A 0.591439 141A 0.605966 142A 0.606872 143A 0.617556 144A 0.625826 145A 0.632197 146A 0.636346 147A 0.645018 148A 0.654620 149A 0.668294 150A 0.678114 151A 0.683284 152A 0.690393 153A 0.695977 154A 0.696193 155A 0.703514 156A 0.708486 157A 0.714705 158A 0.718877 159A 0.720196 160A 0.730396 161A 0.752058 162A 0.782065 163A 0.788508 164A 0.811337 165A 0.829580 166A 0.834792 167A 0.843051 168A 0.850536 169A 0.868143 170A 0.874628 171A 0.885606 172A 0.892198 173A 0.895527 174A 0.909028 175A 0.910108 176A 0.920734 177A 0.928631 178A 0.940298 179A 0.947894 180A 0.953330 181A 0.963566 182A 0.976847 183A 0.980952 184A 0.997943 185A 1.004737 186A 1.008536 187A 1.019856 188A 1.023537 189A 1.027668 190A 1.031832 191A 1.036051 192A 1.040312 193A 1.048497 194A 1.051690 195A 1.063840 196A 1.068101 197A 1.083425 198A 1.112443 199A 1.118099 200A 1.128218 201A 1.137004 202A 1.172830 203A 1.180901 204A 1.192170 205A 1.193569 206A 1.205987 207A 1.228966 208A 1.234196 209A 1.245396 210A 1.257374 211A 1.298353 212A 1.314273 213A 1.330204 214A 1.336040 215A 1.343450 216A 1.363386 217A 1.393241 218A 1.400859 219A 1.411392 220A 1.417395 221A 1.430717 222A 1.437378 223A 1.443556 224A 1.457092 225A 1.464951 226A 1.479792 227A 1.487755 228A 1.497506 229A 1.501824 230A 1.509141 231A 1.511315 232A 1.518053 233A 1.535521 234A 1.541212 235A 1.546481 236A 1.555934 237A 1.577520 238A 1.583650 239A 1.586443 240A 1.592971 241A 1.595571 242A 1.600834 243A 1.606705 244A 1.629700 245A 1.636430 246A 1.642817 247A 1.651911 248A 1.663108 249A 1.668423 250A 1.674599 251A 1.680708 252A 1.689410 253A 1.697612 254A 1.705975 255A 1.712210 256A 1.717545 257A 1.733966 258A 1.738949 259A 1.751778 260A 1.762970 261A 1.777749 262A 1.779810 263A 1.795515 264A 1.806970 265A 1.807957 266A 1.813363 267A 1.824139 268A 1.826636 269A 1.837370 270A 1.847088 271A 1.871645 272A 1.875677 273A 1.887531 274A 1.896898 275A 1.910888 276A 1.915800 277A 1.933046 278A 1.944206 279A 1.961468 280A 1.968782 281A 2.011571 282A 2.037992 283A 2.043833 284A 2.051980 285A 2.054564 286A 2.061001 287A 2.070889 288A 2.082834 289A 2.098517 290A 2.105893 291A 2.128335 292A 2.141220 293A 2.147527 294A 2.159405 295A 2.167065 296A 2.170935 297A 2.181931 298A 2.191880 299A 2.196576 300A 2.202954 301A 2.219150 302A 2.250403 303A 2.264960 304A 2.286249 305A 2.318991 306A 2.368717 307A 2.394380 308A 2.407489 309A 2.416998 310A 2.425079 311A 2.425922 312A 2.443744 313A 2.456689 314A 2.459953 315A 2.465204 316A 2.485843 317A 2.496043 318A 2.502289 319A 2.511098 320A 2.527881 321A 2.551685 322A 2.593336 323A 2.624335 324A 2.640580 325A 2.697123 326A 2.724654 327A 2.736393 328A 2.765364 329A 2.795842 330A 2.815710 331A 2.830541 332A 2.891604 333A 2.935554 334A 2.958193 335A 2.992497 336A 3.018566 337A 3.073793 338A 3.169133 339A 3.232783 340A 3.253238 341A 3.321785 342A 3.401200 343A 3.446539 344A 3.543861 345A 3.712022 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.96024621228833 => Energetics <= Nuclear Repulsion Energy = 1356.0651135430380236 One-Electron Energy = -3853.6109688423907755 Two-Electron Energy = 1738.5898889870522908 DFT Exchange-Correlation Energy = -98.0042798999879494 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9602462122884390 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 : 2.1660220 -1.9771195 0.1889025 Dipole Y : 0.8392706 -1.8933720 -1.0541014 Dipole Z : -0.4838895 0.6355755 0.1516860 Magnitude : 1.0815834 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 13:57:01 2023 Module time: user time = 262.86 seconds = 4.38 minutes system time = 1.41 seconds = 0.02 minutes total time = 265 seconds = 4.42 minutes Total time: user time = 1558.18 seconds = 25.97 minutes system time = 10.44 seconds = 0.17 minutes total time = 1572 seconds = 26.20 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 13:57:01 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.000631617799 -0.092157314307 0.003487226528 12.000000000000 C -3.405359476746 -0.006666210689 -0.015611877269 12.000000000000 C -3.190473180590 2.432113963401 0.077934592718 12.000000000000 C -3.972641620618 1.177226204081 0.024208562971 12.000000000000 C -1.814710478872 2.306287702474 0.044784152305 12.000000000000 H -6.167682909978 0.827253387123 0.035075689866 1.007825032230 H -6.344206324192 3.537841906206 0.160126119569 1.007825032230 N -1.315941008990 -1.245991211683 0.033805196985 14.003074004430 N -1.277701332665 1.093631210973 -0.006425139677 14.003074004430 H -3.865779833937 4.598599530067 0.189081727581 1.007825032230 C -5.444321395456 2.956671958865 0.122962283295 12.000000000000 H -1.176800508796 3.202960216890 0.055768390849 1.007825032230 H -3.895120018626 -1.012061915047 -0.016298894862 1.007825032230 C -5.387479067070 1.554832043289 0.058278701684 12.000000000000 C -4.094374029461 3.515253190979 0.136326638918 12.000000000000 H -0.197771240861 1.076548127481 -0.115249867647 1.007825032230 H -1.800459011187 -2.131332165560 0.045921054813 1.007825032230 H -0.273140217943 -1.250413872546 0.281223997295 1.007825032230 C 1.898137043323 0.016026424416 -0.139667078564 12.000000000000 C 3.315345811903 0.057106427815 -0.137134204337 12.000000000000 C 3.222621177669 -2.396935294221 -0.005959081675 12.000000000000 C 3.975201721520 -1.130494916162 -0.062729970492 12.000000000000 C 1.885036358797 -2.362633826533 -0.065524175930 12.000000000000 H 1.225540970392 -3.274240561575 -0.056714916966 1.007825032230 H 3.805110230017 1.007824081223 -0.184930380543 1.007825032230 O 1.275529917313 1.106657514894 -0.156321962255 15.994914619570 N 1.244209700584 -1.193633963478 -0.103391076140 14.003074004430 C 5.384046334404 -1.463243337149 -0.010067150735 12.000000000000 C 4.188898192418 -3.445661925901 0.108166639839 12.000000000000 C 5.493247108867 -2.851679548117 0.100619723432 12.000000000000 H 6.202244252662 -0.719649349372 -0.057406257886 1.007825032230 H 6.428800443253 -3.393859880610 0.158479457557 1.007825032230 H 3.939549432654 -4.498974443390 0.183458891095 1.007825032230 Nuclear repulsion = 1356.065113543038024 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 680897 Total Blocks = 4999 Max Points = 256 Max Functions = 252 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.008507711006 -0.011971078837 0.000340410638 2 -0.033031570895 0.083060854609 0.001040862008 3 0.007155921868 0.007762650353 0.001195457249 4 0.062004759071 -0.074160190703 -0.003533174003 5 0.022316032219 -0.024025789736 -0.000979435108 6 0.015506594729 0.006400652281 0.000161340495 7 0.010684102177 -0.008076423239 -0.000522227688 8 0.000175928966 -0.000996050331 -0.009962999607 9 -0.020795188076 0.022635174782 0.002031317701 10 0.000387184477 0.013356158485 0.000836477519 11 -0.033561077118 0.008623506592 0.000517246287 12 -0.004195911124 0.010520033483 0.000820714549 13 0.003716048604 -0.018935243858 0.000288966749 14 -0.034649552911 -0.016115553721 0.000386481349 15 0.027634540804 -0.002058930476 -0.000707300012 16 0.004819631188 0.008096743327 -0.004689707854 17 0.008378204978 -0.001949860447 -0.000455206811 18 0.004473523806 -0.002701817182 0.018139318166 19 0.006411025512 0.003660308740 -0.002144377544 20 -0.017973480792 0.013926683754 0.000407651641 21 -0.076218767511 0.013872649707 -0.001697675781 22 -0.004719453107 0.012600445210 -0.000601601346 23 0.056439865365 -0.004704910217 -0.000911624501 24 -0.012185055356 -0.011722930914 -0.000815070381 25 -0.006628987856 -0.013311517057 0.000487364251 26 0.005983126200 -0.006699226150 0.002381690809 27 0.009642787636 0.001033458246 -0.004342828907 28 -0.007934817513 0.003302639286 -0.000375894831 29 0.009758620453 -0.018043471143 0.003508934433 30 0.003629505898 -0.010366636073 0.001298267597 31 0.007280897458 0.009512584890 -0.001124020422 32 -0.003683634440 0.003514784804 -0.000865102510 33 -0.002405378781 0.003971538330 -0.000124694703 *** tstop() called on luna74.fzu.cz at Fri Apr 14 13:58:04 2023 Module time: user time = 62.27 seconds = 1.04 minutes system time = 0.59 seconds = 0.01 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 1620.45 seconds = 27.01 minutes system time = 11.03 seconds = 0.18 minutes total time = 1635 seconds = 27.25 minutes ----------------------------------------- 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 -3.78064584 -0.17415208 0.00658990 6.000000 12.000000 -6.43519677 -0.01259731 -0.02950217 6.000000 12.000000 -6.02912052 4.59602930 0.14727504 6.000000 12.000000 -7.50720466 2.22463511 0.04574755 6.000000 12.000000 -3.42930580 4.35825212 0.08462978 1.000000 1.007825 -11.65523153 1.56328234 0.06628345 1.000000 1.007825 -11.98881244 6.68555228 0.30259451 7.000000 14.003074 -2.48676810 -2.35458214 0.06388256 7.000000 14.003074 -2.41450559 2.06666347 -0.01214175 1.000000 1.007825 -7.30526515 8.69009367 0.35731268 6.000000 12.000000 -10.28827638 5.58730025 0.23236504 1.000000 1.007825 -2.22383067 6.05271760 0.10538699 1.000000 1.007825 -7.36071006 -1.91251984 -0.03080045 6.000000 12.000000 -10.18085994 2.93820673 0.11013079 6.000000 12.000000 -7.73724557 6.64286579 0.25762001 1.000000 1.007825 -0.37373348 2.03438112 -0.21779069 1.000000 1.007825 -3.40237443 -4.02763408 0.08677822 1.000000 1.007825 -0.51616021 -2.36293976 0.53143633 6.000000 12.000000 3.58695916 0.03028555 -0.26393253 6.000000 12.000000 6.26509560 0.10791551 -0.25914609 6.000000 12.000000 6.08987143 -4.52955125 -0.01126103 6.000000 12.000000 7.51204255 -2.13632578 -0.11854246 6.000000 12.000000 3.56220245 -4.46473087 -0.12382275 1.000000 1.007825 2.31593679 -6.18741793 -0.10717566 1.000000 1.007825 7.19061621 1.90451150 -0.34946777 8.000000 15.994915 2.41040221 2.09127962 -0.29540570 7.000000 14.003074 2.35121558 -2.25564129 -0.19538082 6.000000 12.000000 10.17437302 -2.76512916 -0.01902416 6.000000 12.000000 7.91587035 -6.51135736 0.20440533 6.000000 12.000000 10.38073258 -5.38889334 0.19014372 1.000000 1.007825 11.72054300 -1.35994018 -0.10848211 1.000000 1.007825 12.14867215 -6.41346568 0.29948277 1.000000 1.007825 7.44466949 -8.50182954 0.34668706 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.780646 -2.000632 Y(1) = -0.174152 -0.092157 Z(1) = 0.006590 0.003487 X(2) = -6.435197 -3.405359 Y(2) = -0.012597 -0.006666 Z(2) = -0.029502 -0.015612 X(3) = -6.029121 -3.190473 Y(3) = 4.596029 2.432114 Z(3) = 0.147275 0.077935 X(4) = -7.507205 -3.972642 Y(4) = 2.224635 1.177226 Z(4) = 0.045748 0.024209 X(5) = -3.429306 -1.814710 Y(5) = 4.358252 2.306288 Z(5) = 0.084630 0.044784 X(6) = -11.655232 -6.167683 Y(6) = 1.563282 0.827253 Z(6) = 0.066283 0.035076 X(7) = -11.988812 -6.344206 Y(7) = 6.685552 3.537842 Z(7) = 0.302595 0.160126 X(8) = -2.486768 -1.315941 Y(8) = -2.354582 -1.245991 Z(8) = 0.063883 0.033805 X(9) = -2.414506 -1.277701 Y(9) = 2.066663 1.093631 Z(9) = -0.012142 -0.006425 X(10) = -7.305265 -3.865780 Y(10) = 8.690094 4.598600 Z(10) = 0.357313 0.189082 X(11) = -10.288276 -5.444321 Y(11) = 5.587300 2.956672 Z(11) = 0.232365 0.122962 X(12) = -2.223831 -1.176801 Y(12) = 6.052718 3.202960 Z(12) = 0.105387 0.055768 X(13) = -7.360710 -3.895120 Y(13) = -1.912520 -1.012062 Z(13) = -0.030800 -0.016299 X(14) = -10.180860 -5.387479 Y(14) = 2.938207 1.554832 Z(14) = 0.110131 0.058279 X(15) = -7.737246 -4.094374 Y(15) = 6.642866 3.515253 Z(15) = 0.257620 0.136327 X(16) = -0.373733 -0.197771 Y(16) = 2.034381 1.076548 Z(16) = -0.217791 -0.115250 X(17) = -3.402374 -1.800459 Y(17) = -4.027634 -2.131332 Z(17) = 0.086778 0.045921 X(18) = -0.516160 -0.273140 Y(18) = -2.362940 -1.250414 Z(18) = 0.531436 0.281224 X(19) = 3.586959 1.898137 Y(19) = 0.030286 0.016026 Z(19) = -0.263933 -0.139667 X(20) = 6.265096 3.315346 Y(20) = 0.107916 0.057106 Z(20) = -0.259146 -0.137134 X(21) = 6.089871 3.222621 Y(21) = -4.529551 -2.396935 Z(21) = -0.011261 -0.005959 X(22) = 7.512043 3.975202 Y(22) = -2.136326 -1.130495 Z(22) = -0.118542 -0.062730 X(23) = 3.562202 1.885036 Y(23) = -4.464731 -2.362634 Z(23) = -0.123823 -0.065524 X(24) = 2.315937 1.225541 Y(24) = -6.187418 -3.274241 Z(24) = -0.107176 -0.056715 X(25) = 7.190616 3.805110 Y(25) = 1.904511 1.007824 Z(25) = -0.349468 -0.184930 X(26) = 2.410402 1.275530 Y(26) = 2.091280 1.106658 Z(26) = -0.295406 -0.156322 X(27) = 2.351216 1.244210 Y(27) = -2.255641 -1.193634 Z(27) = -0.195381 -0.103391 X(28) = 10.174373 5.384046 Y(28) = -2.765129 -1.463243 Z(28) = -0.019024 -0.010067 X(29) = 7.915870 4.188898 Y(29) = -6.511357 -3.445662 Z(29) = 0.204405 0.108167 X(30) = 10.380733 5.493247 Y(30) = -5.388893 -2.851680 Z(30) = 0.190144 0.100620 X(31) = 11.720543 6.202244 Y(31) = -1.359940 -0.719649 Z(31) = -0.108482 -0.057406 X(32) = 12.148672 6.428800 Y(32) = -6.413466 -3.393860 Z(32) = 0.299483 0.158479 X(33) = 7.444669 3.939549 Y(33) = -8.501830 -4.498974 Z(33) = 0.346687 0.183459 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.00063 0.07009 -0.00859 -2.00923 Y(1) -0.09216 0.09863 0.00569 -0.08647 Z(1) 0.00349 -0.00280 0.00624 0.00973 X(2) -3.40536 0.27214 -0.03866 -3.44402 Y(2) -0.00667 -0.68432 -0.00868 -0.01535 Z(2) -0.01561 -0.00858 -0.00186 -0.01748 X(3) -3.19047 -0.05896 -0.01716 -3.20763 Y(3) 2.43211 -0.06395 -0.00864 2.42348 Z(3) 0.07793 -0.00985 -0.00158 0.07635 X(4) -3.97264 -0.51084 -0.06983 -4.04247 Y(4) 1.17723 0.61099 0.03206 1.20928 Z(4) 0.02421 0.02911 -0.00197 0.02224 X(5) -1.81471 -0.18386 0.01689 -1.79782 Y(5) 2.30629 0.19794 -0.00700 2.29929 Z(5) 0.04478 0.00807 -0.00232 0.04246 X(6) -6.16768 -0.12775 -0.05152 -6.21920 Y(6) 0.82725 -0.05273 -0.02321 0.80404 Z(6) 0.03508 -0.00133 -0.00173 0.03334 X(7) -6.34421 -0.08802 -0.03695 -6.38115 Y(7) 3.53784 0.06654 0.01967 3.55751 Z(7) 0.16013 0.00430 -0.00010 0.16003 X(8) -1.31594 -0.00145 -0.04104 -1.35698 Y(8) -1.24599 0.00821 -0.00308 -1.24907 Z(8) 0.03381 0.08208 0.03130 0.06510 X(9) -1.27770 0.17133 0.00862 -1.26908 Y(9) 1.09363 -0.18648 -0.01507 1.07856 Z(9) -0.00643 -0.01674 -0.00551 -0.01193 X(10) -3.86578 -0.00319 0.00262 -3.86316 Y(10) 4.59860 -0.11004 -0.02528 4.57332 Z(10) 0.18908 -0.00689 -0.00332 0.18576 X(11) -5.44432 0.27650 0.00979 -5.43453 Y(11) 2.95667 -0.07105 0.00327 2.95994 Z(11) 0.12296 -0.00426 0.00046 0.12342 X(12) -1.17680 0.03457 0.02518 -1.15162 Y(12) 3.20296 -0.08667 -0.02025 3.18271 Z(12) 0.05577 -0.00676 -0.00364 0.05213 X(13) -3.89512 -0.03062 -0.01695 -3.91207 Y(13) -1.01206 0.15600 0.01540 -0.99667 Z(13) -0.01630 -0.00238 -0.00034 -0.01664 X(14) -5.38748 0.28547 -0.01370 -5.40118 Y(14) 1.55483 0.13277 0.01281 1.56765 Z(14) 0.05828 -0.00318 -0.00098 0.05730 X(15) -4.09437 -0.22767 -0.02940 -4.12377 Y(15) 3.51525 0.01696 0.01272 3.52797 Z(15) 0.13633 0.00583 0.00121 0.13754 X(16) -0.19777 -0.03971 0.02046 -0.17731 Y(16) 1.07655 -0.06671 -0.01842 1.05813 Z(16) -0.11525 0.03864 0.01695 -0.09830 X(17) -1.80046 -0.06903 -0.04161 -1.84207 Y(17) -2.13133 0.01606 0.01318 -2.11815 Z(17) 0.04592 0.00375 0.00399 0.04991 X(18) -0.27314 -0.03686 -0.00563 -0.27877 Y(18) -1.25041 0.02226 -0.00164 -1.25205 Z(18) 0.28122 -0.14944 -0.06528 0.21595 X(19) 1.89814 -0.05282 0.03364 1.93178 Y(19) 0.01603 -0.03016 0.01297 0.02900 Z(19) -0.13967 0.01767 0.00089 -0.13877 X(20) 3.31535 0.14808 0.01954 3.33488 Y(20) 0.05711 -0.11474 0.00961 0.06672 Z(20) -0.13713 -0.00336 -0.00248 -0.13961 X(21) 3.22262 0.62795 0.03281 3.25543 Y(21) -2.39694 -0.11429 -0.01969 -2.41663 Z(21) -0.00596 0.01399 -0.00901 -0.01497 X(22) 3.97520 0.03888 0.02707 4.00228 Y(22) -1.13049 -0.10381 -0.01541 -1.14590 Z(22) -0.06273 0.00496 -0.00223 -0.06496 X(23) 1.88504 -0.46499 0.02792 1.91295 Y(23) -2.36263 0.03876 0.00137 -2.36126 Z(23) -0.06552 0.00751 0.00274 -0.06278 X(24) 1.22554 0.10039 -0.00188 1.22366 Y(24) -3.27424 0.09658 0.01464 -3.25960 Z(24) -0.05671 0.00672 0.00455 -0.05216 X(25) 3.80511 0.05461 0.01552 3.82063 Y(25) 1.00782 0.10967 0.04634 1.05417 Z(25) -0.18493 -0.00402 -0.00319 -0.18812 X(26) 1.27553 -0.04929 0.00559 1.28112 Y(26) 1.10666 0.05519 0.02001 1.12666 Z(26) -0.15632 -0.01962 -0.01381 -0.17013 X(27) 1.24421 -0.07944 0.02038 1.26459 Y(27) -1.19363 -0.00851 -0.00029 -1.19392 Z(27) -0.10339 0.03578 0.02257 -0.08082 X(28) 5.38405 0.06537 0.01847 5.40252 Y(28) -1.46324 -0.02721 -0.01079 -1.47404 Z(28) -0.01007 0.00310 0.00075 -0.00932 X(29) 4.18890 -0.08040 0.00038 4.18927 Y(29) -3.44566 0.14866 -0.02438 -3.47004 Z(29) 0.10817 -0.02891 -0.00632 0.10185 X(30) 5.49325 -0.02990 0.01973 5.51298 Y(30) -2.85168 0.08541 -0.00031 -2.85199 Z(30) 0.10062 -0.01070 -0.00141 0.09921 X(31) 6.20224 -0.05999 -0.00813 6.19412 Y(31) -0.71965 -0.07837 -0.01044 -0.73009 Z(31) -0.05741 0.00926 0.00160 -0.05580 X(32) 6.42880 0.03035 0.01904 6.44784 Y(32) -3.39386 -0.02896 -0.01943 -3.41329 Z(32) 0.15848 0.00713 0.00277 0.16124 X(33) 3.93955 0.01982 0.00454 3.94409 Y(33) -4.49897 -0.03272 -0.01990 -4.51887 Z(33) 0.18346 0.00103 0.00024 0.18370 ------------------------------------------------------------------------------- ==> 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 -856.96024621 -2.14e-02 8.31e-02 1.92e-02 o 1.32e-01 3.77e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.0092251896 -0.0864712541 0.0097279199 C -3.4440199645 -0.0153510507 -0.0174755409 C -3.2076335795 2.4234765308 0.0763500716 C -4.0424726920 1.2092840900 0.0222419436 C -1.7978231222 2.2992889320 0.0424610480 H -6.2191986336 0.8040398426 0.0333411792 H -6.3811523434 3.5575087453 0.1600259757 N -1.3569766244 -1.2490723865 0.0651015638 N -1.2690773771 1.0785612518 -0.0119316583 H -3.8631596505 4.5733188448 0.1857567726 C -5.4345280315 2.9599382305 0.1234246980 H -1.1516182827 3.1827088639 0.0521256452 H -3.9120684956 -0.9966657708 -0.0166369092 C -5.4011750819 1.5676460340 0.0573018354 C -4.1237743556 3.5279699936 0.1375389840 H -0.1773136989 1.0581277358 -0.0982953118 H -1.8420729029 -2.1181511724 0.0499138858 H -0.2787718868 -1.2520510603 0.2159489471 C 1.9317787607 0.0289976073 -0.1387734991 C 3.3348833862 0.0667201728 -0.1396124687 C 3.2554263912 -2.4166300438 -0.0149703631 C 4.0022762881 -1.1459004355 -0.0649579990 C 1.9129547706 -2.3612649846 -0.0627844620 H 1.2236621880 -3.2595982665 -0.0521648675 H 3.8206329158 1.0541690067 -0.1881209572 O 1.2811196622 1.1266638212 -0.1701286580 N 1.2645873649 -1.1939218959 -0.0808180584 C 5.4025152271 -1.4740369209 -0.0093208776 C 4.1892737054 -3.4700422738 0.1018473506 C 5.5129805481 -2.8519913198 0.0992123187 H 6.1941168337 -0.7300919167 -0.0558026298 H 6.4478360492 -3.4132883858 0.1612447981 H 3.9440897286 -4.5188739782 0.1836951178 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.009953915325 -0.086392489491 0.008990009695 C -3.444748690227 -0.015272286024 -0.018213451159 C -3.208362305240 2.423555295433 0.075612161352 C -4.043201417673 1.209362854700 0.021504033341 C -1.798551847951 2.299367696682 0.041723137795 H -6.219927359312 0.804118607226 0.032603268951 H -6.381881069077 3.557587509957 0.159288065492 N -1.357705350155 -1.248993621879 0.064363653583 N -1.269806102845 1.078640016480 -0.012669568541 H -3.863888376238 4.573397609473 0.185018862370 C -5.435256757204 2.960016995148 0.122686787705 H -1.152347008371 3.182787628593 0.051387734942 H -3.912797221269 -0.996587006160 -0.017374819418 C -5.401903807557 1.567724798653 0.056563925131 C -4.124503081353 3.528048758251 0.136801073796 H -0.178042424582 1.058206500409 -0.099033222038 H -1.842801628600 -2.118072407714 0.049175975515 H -0.279500612550 -1.251972295667 0.215211036820 C 1.931050035000 0.029076371950 -0.139511409305 C 3.334154660509 0.066798937417 -0.140350378924 C 3.254697665523 -2.416551279185 -0.015708273391 C 4.001547562362 -1.145821670825 -0.065695909289 C 1.912226044881 -2.361186219898 -0.063522372258 H 1.222933462273 -3.259519501810 -0.052902777729 H 3.819904190124 1.054247771333 -0.188858867485 O 1.280390936470 1.126742585870 -0.170866568260 N 1.263858639143 -1.193843131279 -0.081555968637 C 5.401786501415 -1.473958156253 -0.010058787878 C 4.188544979711 -3.469963509112 0.101109440325 C 5.512251822417 -2.851912555110 0.098474408476 H 6.193388107998 -0.730013152060 -0.056540540021 H 6.447107323470 -3.413209621146 0.160506887902 H 3.943361002890 -4.518795213594 0.182957207563 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 13:58:04 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.009953915325 -0.086392489491 0.008990009695 12.000000000000 C -3.444748690227 -0.015272286024 -0.018213451159 12.000000000000 C -3.208362305240 2.423555295433 0.075612161352 12.000000000000 C -4.043201417673 1.209362854700 0.021504033341 12.000000000000 C -1.798551847951 2.299367696682 0.041723137795 12.000000000000 H -6.219927359312 0.804118607226 0.032603268951 1.007825032230 H -6.381881069077 3.557587509957 0.159288065492 1.007825032230 N -1.357705350155 -1.248993621879 0.064363653583 14.003074004430 N -1.269806102845 1.078640016480 -0.012669568541 14.003074004430 H -3.863888376238 4.573397609473 0.185018862370 1.007825032230 C -5.435256757204 2.960016995148 0.122686787705 12.000000000000 H -1.152347008371 3.182787628593 0.051387734942 1.007825032230 H -3.912797221269 -0.996587006160 -0.017374819418 1.007825032230 C -5.401903807557 1.567724798653 0.056563925131 12.000000000000 C -4.124503081353 3.528048758251 0.136801073796 12.000000000000 H -0.178042424582 1.058206500409 -0.099033222038 1.007825032230 H -1.842801628600 -2.118072407714 0.049175975515 1.007825032230 H -0.279500612550 -1.251972295667 0.215211036820 1.007825032230 C 1.931050035000 0.029076371950 -0.139511409305 12.000000000000 C 3.334154660509 0.066798937417 -0.140350378924 12.000000000000 C 3.254697665523 -2.416551279185 -0.015708273391 12.000000000000 C 4.001547562362 -1.145821670825 -0.065695909289 12.000000000000 C 1.912226044881 -2.361186219898 -0.063522372258 12.000000000000 H 1.222933462273 -3.259519501810 -0.052902777729 1.007825032230 H 3.819904190124 1.054247771333 -0.188858867485 1.007825032230 O 1.280390936470 1.126742585870 -0.170866568260 15.994914619570 N 1.263858639143 -1.193843131279 -0.081555968637 14.003074004430 C 5.401786501415 -1.473958156253 -0.010058787878 12.000000000000 C 4.188544979711 -3.469963509112 0.101109440325 12.000000000000 C 5.512251822417 -2.851912555110 0.098474408476 12.000000000000 H 6.193388107998 -0.730013152060 -0.056540540021 1.007825032230 H 6.447107323470 -3.413209621146 0.160506887902 1.007825032230 H 3.943361002890 -4.518795213594 0.182957207563 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04788 B = 0.00429 C = 0.00394 [cm^-1] Rotational constants: A = 1435.33081 B = 128.46559 C = 118.00788 [MHz] Nuclear repulsion = 1350.823353292608317 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681112 Total Blocks = 4999 Max Points = 256 Max Functions = 248 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.071 GiB; user supplied 45.719 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46816 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 31.6286 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.176 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1339502993E-04. Reciprocal condition number of the overlap matrix is 6.8842680993E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.91195469491242 -8.56912e+02 9.84482e-04 @DF-RKS iter 1: -856.96195708407595 -5.00024e-02 2.96796e-04 DIIS/ADIIS @DF-RKS iter 2: -856.88385944832771 7.80976e-02 9.23903e-04 DIIS/ADIIS @DF-RKS iter 3: -856.76505298129098 1.18806e-01 1.12495e-03 DIIS/ADIIS @DF-RKS iter 4: -856.96500453464068 -1.99952e-01 1.83296e-04 DIIS/ADIIS @DF-RKS iter 5: -856.96820668479654 -3.20215e-03 5.57555e-05 DIIS @DF-RKS iter 6: -856.96847332995276 -2.66645e-04 2.63824e-05 DIIS @DF-RKS iter 7: -856.96841664171995 5.66882e-05 3.01304e-05 DIIS @DF-RKS iter 8: -856.96839941729922 1.72244e-05 3.20297e-05 DIIS @DF-RKS iter 9: -856.96842138020577 -2.19629e-05 2.94300e-05 DIIS @DF-RKS iter 10: -856.96846819472933 -4.68145e-05 2.25378e-05 DIIS @DF-RKS iter 11: -856.96852847066532 -6.02759e-05 8.49086e-06 DIIS @DF-RKS iter 12: -856.96853727878533 -8.80812e-06 1.74603e-06 DIIS @DF-RKS iter 13: -856.96853756358951 -2.84804e-07 6.32165e-07 DIIS @DF-RKS iter 14: -856.96853760595491 -4.23654e-08 1.94003e-07 DIIS @DF-RKS iter 15: -856.96853760786973 -1.91483e-09 1.11080e-07 DIIS @DF-RKS iter 16: -856.96853760919862 -1.32889e-09 4.31785e-08 DIIS @DF-RKS iter 17: -856.96853760930935 -1.10731e-10 2.78299e-08 DIIS @DF-RKS iter 18: -856.96853760937881 -6.94627e-11 1.12584e-08 DIIS @DF-RKS iter 19: -856.96853760938109 -2.27374e-12 2.85512e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999545000 ; deviation = -4.550e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.121809 2A -14.374635 3A -14.343833 4A -14.322090 5A -10.284721 6A -10.281352 7A -10.246634 8A -10.240552 9A -10.210330 10A -10.206814 11A -10.200194 12A -10.200167 13A -10.198420 14A -10.194833 15A -10.193773 16A -10.188521 17A -10.187403 18A -10.186309 19A -10.183558 20A -10.174103 21A -1.030457 22A -0.994988 23A -0.931969 24A -0.913126 25A -0.865488 26A -0.862933 27A -0.780478 28A -0.775225 29A -0.743402 30A -0.739463 31A -0.692859 32A -0.688834 33A -0.642345 34A -0.633020 35A -0.610740 36A -0.584751 37A -0.577424 38A -0.556791 39A -0.543432 40A -0.535381 41A -0.522465 42A -0.501909 43A -0.492307 44A -0.473178 45A -0.468075 46A -0.463057 47A -0.449656 48A -0.438799 49A -0.429871 50A -0.428567 51A -0.419066 52A -0.396872 53A -0.393367 54A -0.387405 55A -0.379689 56A -0.372846 57A -0.371237 58A -0.361908 59A -0.351585 60A -0.340608 61A -0.332159 62A -0.323484 63A -0.285804 64A -0.265254 65A -0.261411 66A -0.256709 67A -0.226106 68A -0.220205 69A -0.156157 Virtual: 70A -0.140979 71A -0.032499 72A -0.026916 73A 0.021039 74A 0.037559 75A 0.047472 76A 0.068776 77A 0.076879 78A 0.081927 79A 0.084159 80A 0.085205 81A 0.090967 82A 0.094251 83A 0.107776 84A 0.118798 85A 0.127605 86A 0.128993 87A 0.142949 88A 0.155445 89A 0.163722 90A 0.166912 91A 0.177822 92A 0.207246 93A 0.213643 94A 0.229451 95A 0.239179 96A 0.244219 97A 0.262736 98A 0.277307 99A 0.284933 100A 0.290748 101A 0.292259 102A 0.312453 103A 0.316737 104A 0.331096 105A 0.351830 106A 0.363248 107A 0.378554 108A 0.391493 109A 0.396027 110A 0.400964 111A 0.414829 112A 0.417856 113A 0.431089 114A 0.433767 115A 0.442851 116A 0.445068 117A 0.462185 118A 0.468160 119A 0.479351 120A 0.485582 121A 0.486413 122A 0.489031 123A 0.490398 124A 0.492818 125A 0.494520 126A 0.498547 127A 0.501825 128A 0.505427 129A 0.506959 130A 0.521598 131A 0.525532 132A 0.535998 133A 0.546125 134A 0.553722 135A 0.556774 136A 0.562177 137A 0.574561 138A 0.575083 139A 0.586844 140A 0.588488 141A 0.602855 142A 0.605651 143A 0.618005 144A 0.621218 145A 0.633122 146A 0.634002 147A 0.639703 148A 0.648371 149A 0.670089 150A 0.678540 151A 0.682794 152A 0.689381 153A 0.693458 154A 0.696110 155A 0.703078 156A 0.706884 157A 0.708539 158A 0.714326 159A 0.721458 160A 0.730446 161A 0.749806 162A 0.780592 163A 0.791534 164A 0.809958 165A 0.825718 166A 0.832689 167A 0.839114 168A 0.849955 169A 0.862562 170A 0.874422 171A 0.882042 172A 0.889238 173A 0.890609 174A 0.910282 175A 0.912351 176A 0.918892 177A 0.922537 178A 0.933724 179A 0.941903 180A 0.951295 181A 0.962059 182A 0.974979 183A 0.979404 184A 0.997958 185A 1.007750 186A 1.010836 187A 1.016522 188A 1.024232 189A 1.029225 190A 1.031139 191A 1.034318 192A 1.040239 193A 1.045758 194A 1.047155 195A 1.064797 196A 1.068489 197A 1.089413 198A 1.108261 199A 1.111239 200A 1.123221 201A 1.133697 202A 1.168805 203A 1.179581 204A 1.189574 205A 1.192106 206A 1.201890 207A 1.224136 208A 1.236645 209A 1.245146 210A 1.250737 211A 1.298390 212A 1.308897 213A 1.328750 214A 1.337523 215A 1.341560 216A 1.361176 217A 1.390878 218A 1.391388 219A 1.407042 220A 1.412720 221A 1.423517 222A 1.435082 223A 1.441898 224A 1.454476 225A 1.461026 226A 1.472058 227A 1.478513 228A 1.494855 229A 1.498811 230A 1.504490 231A 1.507028 232A 1.508554 233A 1.524280 234A 1.542719 235A 1.544123 236A 1.554560 237A 1.565971 238A 1.584231 239A 1.586303 240A 1.594956 241A 1.596326 242A 1.597984 243A 1.608367 244A 1.624537 245A 1.632148 246A 1.643932 247A 1.651160 248A 1.661287 249A 1.664598 250A 1.670483 251A 1.682000 252A 1.682983 253A 1.686032 254A 1.705819 255A 1.711796 256A 1.718877 257A 1.720002 258A 1.730169 259A 1.749707 260A 1.757451 261A 1.773328 262A 1.783696 263A 1.793525 264A 1.801086 265A 1.803724 266A 1.810497 267A 1.817767 268A 1.820718 269A 1.831759 270A 1.851767 271A 1.872379 272A 1.875179 273A 1.878070 274A 1.894023 275A 1.899306 276A 1.904013 277A 1.924852 278A 1.940597 279A 1.947734 280A 1.960973 281A 2.014287 282A 2.033069 283A 2.041047 284A 2.046985 285A 2.058665 286A 2.061761 287A 2.064253 288A 2.080919 289A 2.087338 290A 2.101311 291A 2.118574 292A 2.135644 293A 2.140684 294A 2.156962 295A 2.160257 296A 2.170756 297A 2.179414 298A 2.184751 299A 2.199755 300A 2.204900 301A 2.229262 302A 2.242351 303A 2.251791 304A 2.282816 305A 2.309818 306A 2.358221 307A 2.382883 308A 2.390879 309A 2.402238 310A 2.410968 311A 2.418811 312A 2.424283 313A 2.442050 314A 2.451834 315A 2.459198 316A 2.477731 317A 2.488653 318A 2.491786 319A 2.499686 320A 2.523269 321A 2.528050 322A 2.576234 323A 2.613389 324A 2.630958 325A 2.667933 326A 2.704371 327A 2.726433 328A 2.758032 329A 2.783418 330A 2.800390 331A 2.823436 332A 2.861245 333A 2.912824 334A 2.955837 335A 2.983523 336A 3.010707 337A 3.051607 338A 3.160456 339A 3.228889 340A 3.234541 341A 3.307965 342A 3.396958 343A 3.414115 344A 3.526586 345A 3.699591 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.96853760938109 => Energetics <= Nuclear Repulsion Energy = 1350.8233532926083171 One-Electron Energy = -3843.1571034820717614 Two-Electron Energy = 1733.3094130423401111 DFT Exchange-Correlation Energy = -97.9442004622577684 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9685376093810873 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 : 2.2742792 -2.0565306 0.2177486 Dipole Y : 0.8100308 -1.9197705 -1.1097397 Dipole Z : -0.4634753 0.5818456 0.1183703 Magnitude : 1.1370788 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:02:08 2023 Module time: user time = 242.19 seconds = 4.04 minutes system time = 1.26 seconds = 0.02 minutes total time = 244 seconds = 4.07 minutes Total time: user time = 1862.86 seconds = 31.05 minutes system time = 12.29 seconds = 0.20 minutes total time = 1879 seconds = 31.32 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:02:08 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.009953915325 -0.086392489491 0.008990009695 12.000000000000 C -3.444748690227 -0.015272286024 -0.018213451159 12.000000000000 C -3.208362305240 2.423555295433 0.075612161352 12.000000000000 C -4.043201417673 1.209362854700 0.021504033341 12.000000000000 C -1.798551847951 2.299367696682 0.041723137795 12.000000000000 H -6.219927359312 0.804118607226 0.032603268951 1.007825032230 H -6.381881069077 3.557587509957 0.159288065492 1.007825032230 N -1.357705350155 -1.248993621879 0.064363653583 14.003074004430 N -1.269806102845 1.078640016480 -0.012669568541 14.003074004430 H -3.863888376238 4.573397609473 0.185018862370 1.007825032230 C -5.435256757204 2.960016995148 0.122686787705 12.000000000000 H -1.152347008371 3.182787628593 0.051387734942 1.007825032230 H -3.912797221269 -0.996587006160 -0.017374819418 1.007825032230 C -5.401903807557 1.567724798653 0.056563925131 12.000000000000 C -4.124503081353 3.528048758251 0.136801073796 12.000000000000 H -0.178042424582 1.058206500409 -0.099033222038 1.007825032230 H -1.842801628600 -2.118072407714 0.049175975515 1.007825032230 H -0.279500612550 -1.251972295667 0.215211036820 1.007825032230 C 1.931050035000 0.029076371950 -0.139511409305 12.000000000000 C 3.334154660509 0.066798937417 -0.140350378924 12.000000000000 C 3.254697665523 -2.416551279185 -0.015708273391 12.000000000000 C 4.001547562362 -1.145821670825 -0.065695909289 12.000000000000 C 1.912226044881 -2.361186219898 -0.063522372258 12.000000000000 H 1.222933462273 -3.259519501810 -0.052902777729 1.007825032230 H 3.819904190124 1.054247771333 -0.188858867485 1.007825032230 O 1.280390936470 1.126742585870 -0.170866568260 15.994914619570 N 1.263858639143 -1.193843131279 -0.081555968637 14.003074004430 C 5.401786501415 -1.473958156253 -0.010058787878 12.000000000000 C 4.188544979711 -3.469963509112 0.101109440325 12.000000000000 C 5.512251822417 -2.851912555110 0.098474408476 12.000000000000 H 6.193388107998 -0.730013152060 -0.056540540021 1.007825032230 H 6.447107323470 -3.413209621146 0.160506887902 1.007825032230 H 3.943361002890 -4.518795213594 0.182957207563 1.007825032230 Nuclear repulsion = 1350.823353292608317 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681112 Total Blocks = 4999 Max Points = 256 Max Functions = 248 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.021126489764 -0.008559778954 0.002003463845 2 -0.038411618038 0.017294149685 -0.001185487901 3 -0.007612486879 -0.008363069666 0.001116688343 4 -0.010006344926 -0.002660993298 -0.000935891415 5 0.053043114681 -0.015419853312 -0.000794731549 6 -0.009854472098 -0.019010348653 -0.000651567150 7 -0.015946130535 0.007806584126 0.000313883302 8 -0.025242922803 -0.009389608684 -0.007875435720 9 -0.019480929069 0.013502847280 -0.000500708108 10 -0.000034024914 -0.007013523480 -0.000288301694 11 0.020680324677 -0.023949820124 -0.001303771149 12 -0.004011898948 0.006739444108 0.000665051113 13 0.011626412321 -0.001670831626 0.000232741255 14 0.015677238973 0.009189397534 0.001193855917 15 0.000876168067 0.024365528004 0.001007111724 16 0.006476240572 0.008062795717 -0.002711661509 17 0.013776417901 0.009018764212 -0.000171244078 18 0.009999087383 -0.000670951141 0.014040453848 19 0.032325863404 -0.004174300150 -0.002781223862 20 -0.038954718287 0.012353259081 0.000056973226 21 -0.058376745677 0.003963373693 -0.000996500457 22 0.007421093222 -0.006680054372 0.001298118267 23 0.065789178410 -0.004290515725 -0.002599354797 24 -0.017135071436 -0.012553490077 -0.000811249962 25 0.000580964869 0.007695999410 -0.000473125925 26 -0.007458923280 0.013279850089 0.000953617936 27 0.004409230126 -0.005406692174 -0.000548092347 28 -0.001737649861 0.006789599332 -0.000394834529 29 -0.011772963569 -0.027163319657 0.003355456291 30 0.006019540302 0.009156748064 0.000105008721 31 -0.003302233665 0.002155544477 -0.000813969751 32 0.000913514354 -0.001025255881 -0.000441935178 33 -0.001551236816 0.006621156054 -0.000070919539 *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:03:09 2023 Module time: user time = 60.80 seconds = 1.01 minutes system time = 0.61 seconds = 0.01 minutes total time = 61 seconds = 1.02 minutes Total time: user time = 1923.66 seconds = 32.06 minutes system time = 12.90 seconds = 0.21 minutes total time = 1940 seconds = 32.33 minutes ----------------------------------------- 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 -3.79826242 -0.16325814 0.01698866 6.000000 12.000000 -6.50963160 -0.02886044 -0.03441843 6.000000 12.000000 -6.06292607 4.57985576 0.14288628 6.000000 12.000000 -7.64054335 2.28536458 0.04063673 6.000000 12.000000 -3.39877042 4.34517521 0.07884530 1.000000 1.007825 -11.75395923 1.51956394 0.06161125 1.000000 1.007825 -12.06000739 6.72286606 0.30101082 7.000000 14.003074 -2.56569127 -2.36025588 0.12162968 7.000000 14.003074 -2.39958577 2.03833422 -0.02394201 1.000000 1.007825 -7.30169081 8.64246894 0.34963498 6.000000 12.000000 -10.27114669 5.59362145 0.23184443 1.000000 1.007825 -2.17762025 6.01459693 0.09710875 1.000000 1.007825 -7.39411513 -1.88327650 -0.03283365 6.000000 12.000000 -10.20811875 2.96257051 0.10689033 6.000000 12.000000 -7.79418123 6.66704591 0.25851656 1.000000 1.007825 -0.33645142 1.99972047 -0.18714567 1.000000 1.007825 -3.48239038 -4.00257676 0.09292913 1.000000 1.007825 -0.52817961 -2.36588476 0.40668992 6.000000 12.000000 3.64915570 0.05494638 -0.26363835 6.000000 12.000000 6.30063917 0.12623170 -0.26522378 6.000000 12.000000 6.15048721 -4.56662009 -0.02968433 6.000000 12.000000 7.56182897 -2.16528915 -0.12414728 6.000000 12.000000 3.61358351 -4.46199529 -0.12003989 1.000000 1.007825 2.31100931 -6.15959916 -0.09997176 1.000000 1.007825 7.21857274 1.99223956 -0.35689154 8.000000 15.994915 2.41958820 2.12923490 -0.32289102 7.000000 14.003074 2.38834669 -2.25603655 -0.15411844 6.000000 12.000000 10.20789708 -2.78537724 -0.01900835 6.000000 12.000000 7.91520288 -6.55728070 0.19106915 6.000000 12.000000 10.41664628 -5.38933366 0.18608966 1.000000 1.007825 11.70380731 -1.37952493 -0.10684614 1.000000 1.007825 12.18326714 -6.45003139 0.30331406 1.000000 1.007825 7.45187231 -8.53928537 0.34573901 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.798262 -2.009954 Y(1) = -0.163258 -0.086392 Z(1) = 0.016989 0.008990 X(2) = -6.509632 -3.444749 Y(2) = -0.028860 -0.015272 Z(2) = -0.034418 -0.018213 X(3) = -6.062926 -3.208362 Y(3) = 4.579856 2.423555 Z(3) = 0.142886 0.075612 X(4) = -7.640543 -4.043201 Y(4) = 2.285365 1.209363 Z(4) = 0.040637 0.021504 X(5) = -3.398770 -1.798552 Y(5) = 4.345175 2.299368 Z(5) = 0.078845 0.041723 X(6) = -11.753959 -6.219927 Y(6) = 1.519564 0.804119 Z(6) = 0.061611 0.032603 X(7) = -12.060007 -6.381881 Y(7) = 6.722866 3.557588 Z(7) = 0.301011 0.159288 X(8) = -2.565691 -1.357705 Y(8) = -2.360256 -1.248994 Z(8) = 0.121630 0.064364 X(9) = -2.399586 -1.269806 Y(9) = 2.038334 1.078640 Z(9) = -0.023942 -0.012670 X(10) = -7.301691 -3.863888 Y(10) = 8.642469 4.573398 Z(10) = 0.349635 0.185019 X(11) = -10.271147 -5.435257 Y(11) = 5.593621 2.960017 Z(11) = 0.231844 0.122687 X(12) = -2.177620 -1.152347 Y(12) = 6.014597 3.182788 Z(12) = 0.097109 0.051388 X(13) = -7.394115 -3.912797 Y(13) = -1.883277 -0.996587 Z(13) = -0.032834 -0.017375 X(14) = -10.208119 -5.401904 Y(14) = 2.962571 1.567725 Z(14) = 0.106890 0.056564 X(15) = -7.794181 -4.124503 Y(15) = 6.667046 3.528049 Z(15) = 0.258517 0.136801 X(16) = -0.336451 -0.178042 Y(16) = 1.999720 1.058207 Z(16) = -0.187146 -0.099033 X(17) = -3.482390 -1.842802 Y(17) = -4.002577 -2.118072 Z(17) = 0.092929 0.049176 X(18) = -0.528180 -0.279501 Y(18) = -2.365885 -1.251972 Z(18) = 0.406690 0.215211 X(19) = 3.649156 1.931050 Y(19) = 0.054946 0.029076 Z(19) = -0.263638 -0.139511 X(20) = 6.300639 3.334155 Y(20) = 0.126232 0.066799 Z(20) = -0.265224 -0.140350 X(21) = 6.150487 3.254698 Y(21) = -4.566620 -2.416551 Z(21) = -0.029684 -0.015708 X(22) = 7.561829 4.001548 Y(22) = -2.165289 -1.145822 Z(22) = -0.124147 -0.065696 X(23) = 3.613584 1.912226 Y(23) = -4.461995 -2.361186 Z(23) = -0.120040 -0.063522 X(24) = 2.311009 1.222933 Y(24) = -6.159599 -3.259520 Z(24) = -0.099972 -0.052903 X(25) = 7.218573 3.819904 Y(25) = 1.992240 1.054248 Z(25) = -0.356892 -0.188859 X(26) = 2.419588 1.280391 Y(26) = 2.129235 1.126743 Z(26) = -0.322891 -0.170867 X(27) = 2.388347 1.263859 Y(27) = -2.256037 -1.193843 Z(27) = -0.154118 -0.081556 X(28) = 10.207897 5.401787 Y(28) = -2.785377 -1.473958 Z(28) = -0.019008 -0.010059 X(29) = 7.915203 4.188545 Y(29) = -6.557281 -3.469964 Z(29) = 0.191069 0.101109 X(30) = 10.416646 5.512252 Y(30) = -5.389334 -2.851913 Z(30) = 0.186090 0.098474 X(31) = 11.703807 6.193388 Y(31) = -1.379525 -0.730013 Z(31) = -0.106846 -0.056541 X(32) = 12.183267 6.447107 Y(32) = -6.450031 -3.413210 Z(32) = 0.303314 0.160507 X(33) = 7.451872 3.943361 Y(33) = -8.539285 -4.518795 Z(33) = 0.345739 0.182957 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.00995 -0.17406 0.00164 -2.00831 Y(1) -0.08639 0.07052 0.01249 -0.07390 Z(1) 0.00899 -0.01651 0.00280 0.01179 X(2) -3.44475 0.31646 -0.00194 -3.44669 Y(2) -0.01527 -0.14248 0.00242 -0.01286 Z(2) -0.01821 0.00977 0.00150 -0.01671 X(3) -3.20836 0.06272 -0.02662 -3.23499 Y(3) 2.42356 0.06890 0.00593 2.42949 Z(3) 0.07561 -0.00920 -0.00323 0.07239 X(4) -4.04320 0.08244 -0.00824 -4.05144 Y(4) 1.20936 0.02192 -0.01765 1.19172 Z(4) 0.02150 0.00771 -0.00278 0.01872 X(5) -1.79855 -0.43701 -0.04599 -1.84454 Y(5) 2.29937 0.12704 0.00018 2.29955 Z(5) 0.04172 0.00655 -0.00262 0.03910 X(6) -6.21993 0.08119 -0.02794 -6.24787 Y(6) 0.80412 0.15662 0.01006 0.81418 Z(6) 0.03260 0.00537 -0.00080 0.03180 X(7) -6.38188 0.13138 -0.00855 -6.39043 Y(7) 3.55759 -0.06432 0.00821 3.56580 Z(7) 0.15929 -0.00259 -0.00069 0.15860 X(8) -1.35771 0.20797 -0.02293 -1.38064 Y(8) -1.24899 0.07736 0.00648 -1.24251 Z(8) 0.06436 0.06488 0.03409 0.09845 X(9) -1.26981 0.16050 0.00005 -1.26976 Y(9) 1.07864 -0.11125 -0.01865 1.05999 Z(9) -0.01267 0.00413 -0.00080 -0.01346 X(10) -3.86389 0.00028 -0.00029 -3.86418 Y(10) 4.57340 0.05778 -0.02166 4.55174 Z(10) 0.18502 0.00238 -0.00331 0.18171 X(11) -5.43526 -0.17038 -0.02361 -5.45887 Y(11) 2.96002 0.19732 0.02357 2.98359 Z(11) 0.12269 0.01074 0.00136 0.12405 X(12) -1.15235 0.03305 0.02716 -1.12519 Y(12) 3.18279 -0.05552 -0.02719 3.15560 Z(12) 0.05139 -0.00548 -0.00440 0.04699 X(13) -3.91280 -0.09579 -0.03567 -3.94847 Y(13) -0.99659 0.01377 0.01314 -0.98345 Z(13) -0.01737 -0.00192 -0.00077 -0.01815 X(14) -5.40190 -0.12916 -0.04921 -5.45112 Y(14) 1.56772 -0.07571 0.01835 1.58607 Z(14) 0.05656 -0.00984 -0.00225 0.05431 X(15) -4.12450 -0.00722 -0.02248 -4.14698 Y(15) 3.52805 -0.20074 -0.00188 3.52617 Z(15) 0.13680 -0.00830 0.00042 0.13722 X(16) -0.17804 -0.05336 0.01111 -0.16693 Y(16) 1.05821 -0.06643 -0.03128 1.02693 Z(16) -0.09903 0.02234 0.01716 -0.08188 X(17) -1.84280 -0.11350 -0.05039 -1.89319 Y(17) -2.11807 -0.07430 0.00797 -2.11010 Z(17) 0.04918 0.00141 0.00384 0.05302 X(18) -0.27950 -0.08238 -0.01925 -0.29875 Y(18) -1.25197 0.00553 0.00173 -1.25025 Z(18) 0.21521 -0.11568 -0.07544 0.13978 X(19) 1.93105 -0.26632 0.01276 1.94381 Y(19) 0.02908 0.03439 0.00915 0.03823 Z(19) -0.13951 0.02291 0.00549 -0.13402 X(20) 3.33415 0.32094 0.04679 3.38095 Y(20) 0.06680 -0.10178 -0.00959 0.05721 Z(20) -0.14035 -0.00047 -0.00297 -0.14332 X(21) 3.25470 0.48095 0.04490 3.29959 Y(21) -2.41655 -0.03265 -0.00692 -2.42347 Z(21) -0.01571 0.00821 -0.01116 -0.02687 X(22) 4.00155 -0.06114 0.03485 4.03640 Y(22) -1.14582 0.05504 -0.01483 -1.16065 Z(22) -0.06570 -0.01069 -0.00324 -0.06894 X(23) 1.91223 -0.54202 -0.03118 1.88104 Y(23) -2.36119 0.03535 0.00305 -2.35814 Z(23) -0.06352 0.02142 0.00948 -0.05405 X(24) 1.22293 0.14117 0.02412 1.24705 Y(24) -3.25952 0.10342 0.03362 -3.22590 Z(24) -0.05290 0.00668 0.00488 -0.04802 X(25) 3.81990 -0.00479 0.01823 3.83813 Y(25) 1.05425 -0.06341 0.03378 1.08803 Z(25) -0.18886 0.00390 -0.00262 -0.19148 X(26) 1.28039 0.06145 0.01244 1.29283 Y(26) 1.12674 -0.10941 0.00648 1.13322 Z(26) -0.17087 -0.00786 -0.01415 -0.18502 X(27) 1.26386 -0.03633 -0.00032 1.26354 Y(27) -1.19384 0.04454 0.00943 -1.18441 Z(27) -0.08156 0.00452 0.01880 -0.06275 X(28) 5.40179 0.01432 0.03057 5.43235 Y(28) -1.47396 -0.05594 -0.01230 -1.48626 Z(28) -0.01006 0.00325 0.00056 -0.00949 X(29) 4.18854 0.09699 0.03165 4.22019 Y(29) -3.46996 0.22379 -0.00311 -3.47308 Z(29) 0.10111 -0.02764 -0.00880 0.09231 X(30) 5.51225 -0.04959 0.01570 5.52795 Y(30) -2.85191 -0.07544 -0.01104 -2.86296 Z(30) 0.09847 -0.00087 -0.00179 0.09669 X(31) 6.19339 0.02721 -0.00799 6.18540 Y(31) -0.73001 -0.01776 -0.01857 -0.74858 Z(31) -0.05654 0.00671 0.00290 -0.05364 X(32) 6.44711 -0.00753 0.01163 6.45874 Y(32) -3.41321 0.00845 -0.01326 -3.42647 Z(32) 0.16051 0.00364 0.00268 0.16319 X(33) 3.94336 0.01278 0.00708 3.95044 Y(33) -4.51880 -0.05455 -0.01699 -4.53579 Z(33) 0.18296 0.00058 -0.00088 0.18208 ------------------------------------------------------------------------------- ==> 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 -856.96853761 -8.29e-03 6.58e-02 1.53e-02 o 1.43e-01 3.77e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.0083126157 -0.0738984440 0.0117862271 C -3.4466890483 -0.0128566497 -0.0167099563 C -3.2349850279 2.4294892519 0.0723858687 C -4.0514442525 1.1917174472 0.0187240456 C -1.8445369369 2.2995523529 0.0391025422 H -6.2478690786 0.8141773094 0.0318038107 H -6.3904315801 3.5657991038 0.1585965290 N -1.3806351140 -1.2425107408 0.0984536717 N -1.2697551574 1.0599874565 -0.0134648539 H -3.8641824116 4.5517413363 0.1817136359 C -5.4588710601 2.9835888249 0.1240490042 H -1.1251905499 3.1556008401 0.0469880384 H -3.9484681378 -0.9834469470 -0.0181470817 C -5.4511153186 1.5860737727 0.0543143320 C -4.1469804214 3.5261736500 0.1372205828 H -0.1669293382 1.0269293859 -0.0818758352 H -1.8931902512 -2.1101039125 0.0530209565 H -0.2987461556 -1.2502466706 0.1397755817 C 1.9438116077 0.0382286266 -0.1340169537 C 3.3809469701 0.0572092373 -0.1433223427 C 3.2995938568 -2.4234668856 -0.0268718373 C 4.0364020600 -1.1606540705 -0.0689368596 C 1.8810429496 -2.3581392666 -0.0540450455 H 1.2470492830 -3.2259020396 -0.0480228374 H 3.8381333209 1.0880325543 -0.1914830040 O 1.2928327263 1.1332240489 -0.1850163925 N 1.2635374634 -1.1844116614 -0.0627534311 C 5.4323549581 -1.4862581693 -0.0094947285 C 4.2201940621 -3.4730762814 0.0923058660 C 5.5279482301 -2.8629550759 0.0966863479 H 6.1853993089 -0.7485821916 -0.0536361015 H 6.4587376878 -3.4264667829 0.1631860721 H 3.9504366164 -4.5357866551 0.1820775595 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.008076847631 -0.073969721268 0.010879451041 C -3.446453280202 -0.012927926934 -0.017616732366 C -3.234749259815 2.429417974589 0.071479092583 C -4.051208484357 1.191646169892 0.017817269561 C -1.844301168811 2.299481075665 0.038195766129 H -6.247633310532 0.814106032114 0.030897034602 H -6.390195811958 3.565727826563 0.157689752932 N -1.380399345903 -1.242582018046 0.097546895655 N -1.269519389293 1.059916179180 -0.014371629958 H -3.863946643492 4.551670059073 0.180806859855 C -5.458635292031 2.983517547588 0.123142228096 H -1.124954781812 3.155529562796 0.046081262357 H -3.948232369705 -0.983518224242 -0.019053857730 C -5.450879550490 1.586002495408 0.053407555880 C -4.146744653301 3.526102372684 0.136313806756 H -0.166693570035 1.026858108607 -0.082782611237 H -1.892954483048 -2.110175189752 0.052114180410 H -0.298510387518 -1.250317947875 0.138868805635 C 1.944047375845 0.038157349347 -0.134923729804 C 3.381182738228 0.057137960038 -0.144229118767 C 3.299829624897 -2.423538162863 -0.027778613343 C 4.036637828154 -1.160725347743 -0.069843635659 C 1.881278717751 -2.358210543857 -0.054951821586 H 1.247285051123 -3.225973316872 -0.048929613484 H 3.838369088970 1.087961277032 -0.192389780077 O 1.293068494407 1.133152771632 -0.185923168554 N 1.263773231510 -1.184482938699 -0.063660207159 C 5.432590726256 -1.486329446612 -0.010401504619 C 4.220429830229 -3.473147558705 0.091399089892 C 5.528183998171 -2.863026353181 0.095779571845 H 6.185635076975 -0.748653468827 -0.054542877598 H 6.458973455892 -3.426538060162 0.162279296060 H 3.950672384525 -4.535857932411 0.181170783449 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:03:10 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.008076847631 -0.073969721268 0.010879451041 12.000000000000 C -3.446453280202 -0.012927926934 -0.017616732366 12.000000000000 C -3.234749259815 2.429417974589 0.071479092583 12.000000000000 C -4.051208484357 1.191646169892 0.017817269561 12.000000000000 C -1.844301168811 2.299481075665 0.038195766129 12.000000000000 H -6.247633310532 0.814106032114 0.030897034602 1.007825032230 H -6.390195811958 3.565727826563 0.157689752932 1.007825032230 N -1.380399345903 -1.242582018046 0.097546895655 14.003074004430 N -1.269519389293 1.059916179180 -0.014371629958 14.003074004430 H -3.863946643492 4.551670059073 0.180806859855 1.007825032230 C -5.458635292031 2.983517547588 0.123142228096 12.000000000000 H -1.124954781812 3.155529562796 0.046081262357 1.007825032230 H -3.948232369705 -0.983518224242 -0.019053857730 1.007825032230 C -5.450879550490 1.586002495408 0.053407555880 12.000000000000 C -4.146744653301 3.526102372684 0.136313806756 12.000000000000 H -0.166693570035 1.026858108607 -0.082782611237 1.007825032230 H -1.892954483048 -2.110175189752 0.052114180410 1.007825032230 H -0.298510387518 -1.250317947875 0.138868805635 1.007825032230 C 1.944047375845 0.038157349347 -0.134923729804 12.000000000000 C 3.381182738228 0.057137960038 -0.144229118767 12.000000000000 C 3.299829624897 -2.423538162863 -0.027778613343 12.000000000000 C 4.036637828154 -1.160725347743 -0.069843635659 12.000000000000 C 1.881278717751 -2.358210543857 -0.054951821586 12.000000000000 H 1.247285051123 -3.225973316872 -0.048929613484 1.007825032230 H 3.838369088970 1.087961277032 -0.192389780077 1.007825032230 O 1.293068494407 1.133152771632 -0.185923168554 15.994914619570 N 1.263773231510 -1.184482938699 -0.063660207159 14.003074004430 C 5.432590726256 -1.486329446612 -0.010401504619 12.000000000000 C 4.220429830229 -3.473147558705 0.091399089892 12.000000000000 C 5.528183998171 -2.863026353181 0.095779571845 12.000000000000 H 6.185635076975 -0.748653468827 -0.054542877598 1.007825032230 H 6.458973455892 -3.426538060162 0.162279296060 1.007825032230 H 3.950672384525 -4.535857932411 0.181170783449 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04787 B = 0.00424 C = 0.00390 [cm^-1] Rotational constants: A = 1435.04390 B = 127.13296 C = 116.87883 [MHz] Nuclear repulsion = 1346.650521897080580 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681223 Total Blocks = 5013 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.067 GiB; user supplied 45.726 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46823 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 31.8841 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.168 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1175689048E-04. Reciprocal condition number of the overlap matrix is 6.8723841370E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.95482822400288 -8.56955e+02 9.43455e-04 @DF-RKS iter 1: -856.97182618618365 -1.69980e-02 2.54040e-04 DIIS/ADIIS @DF-RKS iter 2: -856.94996581285420 2.18604e-02 5.68902e-04 DIIS/ADIIS @DF-RKS iter 3: -856.82779888912114 1.22167e-01 1.00142e-03 DIIS/ADIIS @DF-RKS iter 4: -856.96987636708411 -1.42077e-01 2.18762e-04 DIIS/ADIIS @DF-RKS iter 5: -856.97591714662985 -6.04078e-03 5.75462e-05 DIIS @DF-RKS iter 6: -856.97607175688734 -1.54610e-04 4.04834e-05 DIIS @DF-RKS iter 7: -856.97622871287831 -1.56956e-04 2.28696e-05 DIIS @DF-RKS iter 8: -856.97623732958959 -8.61671e-06 1.94611e-05 DIIS @DF-RKS iter 9: -856.97626793640370 -3.06068e-05 1.27017e-05 DIIS @DF-RKS iter 10: -856.97628455271990 -1.66163e-05 6.25228e-06 DIIS @DF-RKS iter 11: -856.97628940114089 -4.84842e-06 1.92701e-06 DIIS @DF-RKS iter 12: -856.97628983402512 -4.32884e-07 6.61959e-07 DIIS @DF-RKS iter 13: -856.97628986757559 -3.35505e-08 4.02874e-07 DIIS @DF-RKS iter 14: -856.97628988857275 -2.09972e-08 5.75490e-08 DIIS @DF-RKS iter 15: -856.97628988872623 -1.53477e-10 3.83627e-08 DIIS @DF-RKS iter 16: -856.97628988884185 -1.15620e-10 2.28713e-08 DIIS @DF-RKS iter 17: -856.97628988889278 -5.09317e-11 4.54155e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999860000 ; deviation = -1.400e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.127609 2A -14.374481 3A -14.343599 4A -14.329238 5A -10.288084 6A -10.282888 7A -10.246504 8A -10.245706 9A -10.207308 10A -10.207003 11A -10.205067 12A -10.198223 13A -10.197147 14A -10.196239 15A -10.190801 16A -10.190608 17A -10.187800 18A -10.187220 19A -10.181666 20A -10.178994 21A -1.034112 22A -0.995833 23A -0.932060 24A -0.909594 25A -0.869714 26A -0.860005 27A -0.779631 28A -0.774629 29A -0.742923 30A -0.735241 31A -0.692049 32A -0.686945 33A -0.642589 34A -0.635912 35A -0.612155 36A -0.579574 37A -0.575418 38A -0.557804 39A -0.544093 40A -0.536242 41A -0.523808 42A -0.500794 43A -0.495682 44A -0.479883 45A -0.464243 46A -0.457942 47A -0.448776 48A -0.439538 49A -0.429307 50A -0.427920 51A -0.417442 52A -0.399590 53A -0.393900 54A -0.388660 55A -0.383789 56A -0.377929 57A -0.373774 58A -0.361981 59A -0.355477 60A -0.336348 61A -0.329337 62A -0.322788 63A -0.290145 64A -0.266079 65A -0.264270 66A -0.260214 67A -0.226520 68A -0.222607 69A -0.154253 Virtual: 70A -0.139273 71A -0.033515 72A -0.029363 73A 0.021547 74A 0.034268 75A 0.047590 76A 0.070627 77A 0.077191 78A 0.082988 79A 0.083184 80A 0.087125 81A 0.090437 82A 0.093010 83A 0.107038 84A 0.120403 85A 0.128436 86A 0.128982 87A 0.142525 88A 0.155106 89A 0.157612 90A 0.168723 91A 0.176712 92A 0.204126 93A 0.218451 94A 0.229458 95A 0.233490 96A 0.245076 97A 0.260325 98A 0.271664 99A 0.282641 100A 0.285768 101A 0.292942 102A 0.316171 103A 0.318609 104A 0.322060 105A 0.352070 106A 0.367870 107A 0.380674 108A 0.387025 109A 0.400953 110A 0.405010 111A 0.413855 112A 0.420568 113A 0.425071 114A 0.432950 115A 0.442056 116A 0.445416 117A 0.464028 118A 0.467898 119A 0.479723 120A 0.483461 121A 0.486319 122A 0.491887 123A 0.492272 124A 0.494693 125A 0.496081 126A 0.497422 127A 0.498794 128A 0.500262 129A 0.508386 130A 0.515660 131A 0.523274 132A 0.533630 133A 0.545953 134A 0.549005 135A 0.554343 136A 0.563130 137A 0.574102 138A 0.574629 139A 0.586085 140A 0.586573 141A 0.602257 142A 0.607199 143A 0.618133 144A 0.621971 145A 0.630477 146A 0.633746 147A 0.640400 148A 0.644705 149A 0.671847 150A 0.672746 151A 0.683311 152A 0.688330 153A 0.694087 154A 0.695278 155A 0.700276 156A 0.706142 157A 0.709467 158A 0.712316 159A 0.721653 160A 0.733632 161A 0.747918 162A 0.783077 163A 0.792600 164A 0.809442 165A 0.823870 166A 0.831223 167A 0.839342 168A 0.846767 169A 0.858260 170A 0.872294 171A 0.878753 172A 0.885426 173A 0.888982 174A 0.907093 175A 0.913889 176A 0.917018 177A 0.922618 178A 0.930542 179A 0.934866 180A 0.951657 181A 0.958364 182A 0.972276 183A 0.979948 184A 0.996115 185A 1.005520 186A 1.017453 187A 1.020894 188A 1.025742 189A 1.026319 190A 1.027612 191A 1.032625 192A 1.038917 193A 1.042027 194A 1.044729 195A 1.060959 196A 1.067799 197A 1.091861 198A 1.108474 199A 1.109703 200A 1.117104 201A 1.136540 202A 1.166068 203A 1.176482 204A 1.186236 205A 1.192864 206A 1.199519 207A 1.231546 208A 1.238212 209A 1.243427 210A 1.249933 211A 1.295310 212A 1.317388 213A 1.326044 214A 1.332001 215A 1.339324 216A 1.357917 217A 1.385394 218A 1.391611 219A 1.402173 220A 1.411453 221A 1.412614 222A 1.432265 223A 1.438939 224A 1.454093 225A 1.454980 226A 1.466236 227A 1.480200 228A 1.494755 229A 1.495605 230A 1.499657 231A 1.502302 232A 1.507847 233A 1.521419 234A 1.538048 235A 1.541224 236A 1.547082 237A 1.558486 238A 1.579712 239A 1.584551 240A 1.591626 241A 1.596617 242A 1.604840 243A 1.607424 244A 1.618305 245A 1.632741 246A 1.637905 247A 1.646662 248A 1.660052 249A 1.663887 250A 1.671032 251A 1.677981 252A 1.683473 253A 1.686862 254A 1.703116 255A 1.709565 256A 1.721183 257A 1.731552 258A 1.732790 259A 1.751045 260A 1.757369 261A 1.771403 262A 1.772889 263A 1.790498 264A 1.795166 265A 1.801865 266A 1.810180 267A 1.815155 268A 1.823921 269A 1.830648 270A 1.846068 271A 1.863810 272A 1.865242 273A 1.876361 274A 1.887502 275A 1.895994 276A 1.899533 277A 1.914103 278A 1.949104 279A 1.952633 280A 1.962680 281A 2.014544 282A 2.036733 283A 2.038590 284A 2.055818 285A 2.057686 286A 2.062989 287A 2.065476 288A 2.073903 289A 2.086188 290A 2.098347 291A 2.116914 292A 2.131744 293A 2.141200 294A 2.156745 295A 2.159769 296A 2.166723 297A 2.178718 298A 2.191676 299A 2.203081 300A 2.215251 301A 2.226480 302A 2.233882 303A 2.244085 304A 2.286278 305A 2.294217 306A 2.358672 307A 2.374918 308A 2.387458 309A 2.394534 310A 2.398384 311A 2.414840 312A 2.421145 313A 2.444826 314A 2.451187 315A 2.466326 316A 2.491746 317A 2.495173 318A 2.500157 319A 2.506628 320A 2.518255 321A 2.542721 322A 2.580874 323A 2.620492 324A 2.635555 325A 2.654409 326A 2.696425 327A 2.715326 328A 2.749300 329A 2.792443 330A 2.797576 331A 2.811287 332A 2.861662 333A 2.879629 334A 2.942548 335A 2.967104 336A 3.015048 337A 3.044023 338A 3.151927 339A 3.245338 340A 3.260303 341A 3.293507 342A 3.392965 343A 3.404374 344A 3.512107 345A 3.670692 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.97628988889278 => Energetics <= Nuclear Repulsion Energy = 1346.6505218970805799 One-Electron Energy = -3834.7565528113482287 Two-Electron Energy = 1729.0512947979032106 DFT Exchange-Correlation Energy = -97.9215537725283127 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9762898888927793 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 : 2.1887172 -2.1011167 0.0876005 Dipole Y : 0.8294198 -1.9397533 -1.1103335 Dipole Z : -0.4412291 0.5167293 0.0755001 Magnitude : 1.1163399 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:06:53 2023 Module time: user time = 221.57 seconds = 3.69 minutes system time = 1.22 seconds = 0.02 minutes total time = 223 seconds = 3.72 minutes Total time: user time = 2145.48 seconds = 35.76 minutes system time = 14.12 seconds = 0.24 minutes total time = 2164 seconds = 36.07 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:06:53 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.008076847631 -0.073969721268 0.010879451041 12.000000000000 C -3.446453280202 -0.012927926934 -0.017616732366 12.000000000000 C -3.234749259815 2.429417974589 0.071479092583 12.000000000000 C -4.051208484357 1.191646169892 0.017817269561 12.000000000000 C -1.844301168811 2.299481075665 0.038195766129 12.000000000000 H -6.247633310532 0.814106032114 0.030897034602 1.007825032230 H -6.390195811958 3.565727826563 0.157689752932 1.007825032230 N -1.380399345903 -1.242582018046 0.097546895655 14.003074004430 N -1.269519389293 1.059916179180 -0.014371629958 14.003074004430 H -3.863946643492 4.551670059073 0.180806859855 1.007825032230 C -5.458635292031 2.983517547588 0.123142228096 12.000000000000 H -1.124954781812 3.155529562796 0.046081262357 1.007825032230 H -3.948232369705 -0.983518224242 -0.019053857730 1.007825032230 C -5.450879550490 1.586002495408 0.053407555880 12.000000000000 C -4.146744653301 3.526102372684 0.136313806756 12.000000000000 H -0.166693570035 1.026858108607 -0.082782611237 1.007825032230 H -1.892954483048 -2.110175189752 0.052114180410 1.007825032230 H -0.298510387518 -1.250317947875 0.138868805635 1.007825032230 C 1.944047375845 0.038157349347 -0.134923729804 12.000000000000 C 3.381182738228 0.057137960038 -0.144229118767 12.000000000000 C 3.299829624897 -2.423538162863 -0.027778613343 12.000000000000 C 4.036637828154 -1.160725347743 -0.069843635659 12.000000000000 C 1.881278717751 -2.358210543857 -0.054951821586 12.000000000000 H 1.247285051123 -3.225973316872 -0.048929613484 1.007825032230 H 3.838369088970 1.087961277032 -0.192389780077 1.007825032230 O 1.293068494407 1.133152771632 -0.185923168554 15.994914619570 N 1.263773231510 -1.184482938699 -0.063660207159 14.003074004430 C 5.432590726256 -1.486329446612 -0.010401504619 12.000000000000 C 4.220429830229 -3.473147558705 0.091399089892 12.000000000000 C 5.528183998171 -2.863026353181 0.095779571845 12.000000000000 H 6.185635076975 -0.748653468827 -0.054542877598 1.007825032230 H 6.458973455892 -3.426538060162 0.162279296060 1.007825032230 H 3.950672384525 -4.535857932411 0.181170783449 1.007825032230 Nuclear repulsion = 1346.650521897080580 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681223 Total Blocks = 5013 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.029091401366 0.006488558476 0.000595821893 2 -0.031672269591 0.025490127767 -0.000466295424 3 -0.004891603262 0.005682873746 0.001297158654 4 0.024042574204 -0.033262099646 -0.002357198350 5 0.004971149875 -0.007916072845 0.000872532067 6 -0.003410494310 -0.017239619529 -0.000570499736 7 -0.006206768583 -0.000670102948 -0.000344883334 8 -0.021135494694 0.007365420492 -0.002752618468 9 -0.007548443222 -0.017840403379 -0.001882865496 10 -0.001617228062 -0.017581316928 -0.000848678467 11 0.013506763063 -0.004681769397 -0.000026513441 12 0.011710569655 0.013009599507 0.000431649115 13 0.005334147812 -0.003036286645 0.000146725414 14 -0.020961138607 0.016271127252 0.001574332033 15 0.002247581393 0.024505465076 0.001531643389 16 0.011939622507 0.001651553185 -0.001387535489 17 0.005611568717 -0.001422386656 -0.000121043835 18 0.008688384437 0.000874746284 0.006536896187 19 0.010322413748 -0.001188815252 -0.000923127519 20 -0.011847603889 -0.005410050981 -0.000411138190 21 0.015863408803 0.000164888868 -0.000770003370 22 0.008642103453 -0.012993203227 0.002691001280 23 -0.026770848781 -0.027138022254 -0.002528871949 24 0.006702418646 0.013945437541 -0.001597666748 25 0.003027099629 0.023946450997 -0.001076892856 26 -0.009575673456 0.016526393586 -0.000933365273 27 0.005951927607 -0.006535657011 0.002073255337 28 0.013994689860 0.021207447068 -0.000999228496 29 0.003368169212 -0.007262598710 0.001684507530 30 -0.009755788441 0.006501247868 -0.000092882698 31 -0.022788340792 -0.013046099438 -0.000100126936 32 -0.000696149961 -0.000145026447 -0.000479087647 33 -0.006255205606 -0.006283103811 0.001217966348 *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:07:55 2023 Module time: user time = 61.51 seconds = 1.03 minutes system time = 0.58 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 2206.99 seconds = 36.78 minutes system time = 14.70 seconds = 0.25 minutes total time = 2226 seconds = 37.10 minutes ----------------------------------------- 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 -3.79471528 -0.13978251 0.02055918 6.000000 12.000000 -6.51285280 -0.02443024 -0.03329080 6.000000 12.000000 -6.11279019 4.59093462 0.13507591 6.000000 12.000000 -7.65567451 2.25188490 0.03366976 6.000000 12.000000 -3.48522410 4.34538946 0.07217954 1.000000 1.007825 -11.80631589 1.53843744 0.05838693 1.000000 1.007825 -12.07571997 6.73824903 0.29799045 7.000000 14.003074 -2.60857671 -2.34813970 0.18433692 7.000000 14.003074 -2.39904396 2.00295129 -0.02715844 1.000000 1.007825 -7.30180092 8.60140983 0.34167545 6.000000 12.000000 -10.31532572 5.63803106 0.23270509 1.000000 1.007825 -2.12585644 5.96308665 0.08708097 1.000000 1.007825 -7.46107786 -1.85858008 -0.03600657 6.000000 12.000000 -10.30066949 2.99711035 0.10092565 6.000000 12.000000 -7.83621171 6.66336777 0.25759576 1.000000 1.007825 -0.31500519 1.94048059 -0.15643646 1.000000 1.007825 -3.57716554 -3.98765319 0.09848153 1.000000 1.007825 -0.56410288 -2.36275849 0.26242401 6.000000 12.000000 3.67371712 0.07210694 -0.25496890 6.000000 12.000000 6.38950936 0.10797510 -0.27255353 6.000000 12.000000 6.23577425 -4.57982338 -0.05249397 6.000000 12.000000 7.62813996 -2.19345301 -0.13198534 6.000000 12.000000 3.55510154 -4.45637207 -0.10384389 1.000000 1.007825 2.35702715 -6.09620606 -0.09246357 1.000000 1.007825 7.25346635 2.05594885 -0.36356399 8.000000 15.994915 2.44354532 2.14134840 -0.35134387 7.000000 14.003074 2.38818529 -2.23834835 -0.12030036 6.000000 12.000000 10.26610862 -2.80875559 -0.01965600 6.000000 12.000000 7.97545651 -6.56329768 0.17271925 6.000000 12.000000 10.44675373 -5.41033570 0.18099716 1.000000 1.007825 11.68915621 -1.41475002 -0.10307110 1.000000 1.007825 12.20569088 -6.47521849 0.30666343 1.000000 1.007825 7.46568882 -8.57152924 0.34236316 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.794715 -2.008077 Y(1) = -0.139783 -0.073970 Z(1) = 0.020559 0.010879 X(2) = -6.512853 -3.446453 Y(2) = -0.024430 -0.012928 Z(2) = -0.033291 -0.017617 X(3) = -6.112790 -3.234749 Y(3) = 4.590935 2.429418 Z(3) = 0.135076 0.071479 X(4) = -7.655675 -4.051208 Y(4) = 2.251885 1.191646 Z(4) = 0.033670 0.017817 X(5) = -3.485224 -1.844301 Y(5) = 4.345389 2.299481 Z(5) = 0.072180 0.038196 X(6) = -11.806316 -6.247633 Y(6) = 1.538437 0.814106 Z(6) = 0.058387 0.030897 X(7) = -12.075720 -6.390196 Y(7) = 6.738249 3.565728 Z(7) = 0.297990 0.157690 X(8) = -2.608577 -1.380399 Y(8) = -2.348140 -1.242582 Z(8) = 0.184337 0.097547 X(9) = -2.399044 -1.269519 Y(9) = 2.002951 1.059916 Z(9) = -0.027158 -0.014372 X(10) = -7.301801 -3.863947 Y(10) = 8.601410 4.551670 Z(10) = 0.341675 0.180807 X(11) = -10.315326 -5.458635 Y(11) = 5.638031 2.983518 Z(11) = 0.232705 0.123142 X(12) = -2.125856 -1.124955 Y(12) = 5.963087 3.155530 Z(12) = 0.087081 0.046081 X(13) = -7.461078 -3.948232 Y(13) = -1.858580 -0.983518 Z(13) = -0.036007 -0.019054 X(14) = -10.300669 -5.450880 Y(14) = 2.997110 1.586002 Z(14) = 0.100926 0.053408 X(15) = -7.836212 -4.146745 Y(15) = 6.663368 3.526102 Z(15) = 0.257596 0.136314 X(16) = -0.315005 -0.166694 Y(16) = 1.940481 1.026858 Z(16) = -0.156436 -0.082783 X(17) = -3.577166 -1.892954 Y(17) = -3.987653 -2.110175 Z(17) = 0.098482 0.052114 X(18) = -0.564103 -0.298510 Y(18) = -2.362758 -1.250318 Z(18) = 0.262424 0.138869 X(19) = 3.673717 1.944047 Y(19) = 0.072107 0.038157 Z(19) = -0.254969 -0.134924 X(20) = 6.389509 3.381183 Y(20) = 0.107975 0.057138 Z(20) = -0.272554 -0.144229 X(21) = 6.235774 3.299830 Y(21) = -4.579823 -2.423538 Z(21) = -0.052494 -0.027779 X(22) = 7.628140 4.036638 Y(22) = -2.193453 -1.160725 Z(22) = -0.131985 -0.069844 X(23) = 3.555102 1.881279 Y(23) = -4.456372 -2.358211 Z(23) = -0.103844 -0.054952 X(24) = 2.357027 1.247285 Y(24) = -6.096206 -3.225973 Z(24) = -0.092464 -0.048930 X(25) = 7.253466 3.838369 Y(25) = 2.055949 1.087961 Z(25) = -0.363564 -0.192390 X(26) = 2.443545 1.293068 Y(26) = 2.141348 1.133153 Z(26) = -0.351344 -0.185923 X(27) = 2.388185 1.263773 Y(27) = -2.238348 -1.184483 Z(27) = -0.120300 -0.063660 X(28) = 10.266109 5.432591 Y(28) = -2.808756 -1.486329 Z(28) = -0.019656 -0.010402 X(29) = 7.975457 4.220430 Y(29) = -6.563298 -3.473148 Z(29) = 0.172719 0.091399 X(30) = 10.446754 5.528184 Y(30) = -5.410336 -2.863026 Z(30) = 0.180997 0.095780 X(31) = 11.689156 6.185635 Y(31) = -1.414750 -0.748653 Z(31) = -0.103071 -0.054543 X(32) = 12.205691 6.458973 Y(32) = -6.475218 -3.426538 Z(32) = 0.306663 0.162279 X(33) = 7.465689 3.950672 Y(33) = -8.571529 -4.535858 Z(33) = 0.342363 0.181171 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.00808 -0.23968 -0.00899 -2.01707 Y(1) -0.07397 -0.05346 -0.00026 -0.07423 Z(1) 0.01088 -0.00491 -0.00085 0.01003 X(2) -3.44645 0.26094 0.05958 -3.38687 Y(2) -0.01293 -0.21001 -0.04466 -0.05759 Z(2) -0.01762 0.00384 0.00291 -0.01471 X(3) -3.23475 0.04030 -0.02744 -3.26219 Y(3) 2.42942 -0.04682 -0.00387 2.42555 Z(3) 0.07148 -0.01069 -0.00535 0.06613 X(4) -4.05121 -0.19808 -0.01430 -4.06551 Y(4) 1.19165 0.27404 0.02157 1.21321 Z(4) 0.01782 0.01942 0.00131 0.01913 X(5) -1.84430 -0.04096 -0.04989 -1.89419 Y(5) 2.29948 0.06522 0.01229 2.31178 Z(5) 0.03820 -0.00719 -0.00426 0.03394 X(6) -6.24763 0.02810 -0.00362 -6.25126 Y(6) 0.81411 0.14203 0.04487 0.85897 Z(6) 0.03090 0.00470 0.00027 0.03116 X(7) -6.39020 0.05114 0.01275 -6.37745 Y(7) 3.56573 0.00552 0.00605 3.57177 Z(7) 0.15769 0.00284 -0.00026 0.15743 X(8) -1.38040 0.17413 0.00912 -1.37128 Y(8) -1.24258 -0.06068 -0.00741 -1.24999 Z(8) 0.09755 0.02268 0.02233 0.11987 X(9) -1.26952 0.06219 -0.01218 -1.28170 Y(9) 1.05992 0.14698 0.01844 1.07836 Z(9) -0.01437 0.01551 0.00589 -0.00848 X(10) -3.86395 0.01332 0.00016 -3.86379 Y(10) 4.55167 0.14485 0.00856 4.56023 Z(10) 0.18081 0.00699 -0.00149 0.17932 X(11) -5.45864 -0.11128 -0.03781 -5.49644 Y(11) 2.98352 0.03857 0.00735 2.99087 Z(11) 0.12314 0.00022 -0.00042 0.12272 X(12) -1.12495 -0.09648 -0.00300 -1.12795 Y(12) 3.15553 -0.10718 -0.04146 3.11407 Z(12) 0.04608 -0.00356 -0.00409 0.04199 X(13) -3.94823 -0.04395 -0.03750 -3.98573 Y(13) -0.98352 0.02502 0.01583 -0.96769 Z(13) -0.01905 -0.00121 -0.00132 -0.02038 X(14) -5.45088 0.17269 -0.00446 -5.45534 Y(14) 1.58600 -0.13405 0.01054 1.59655 Z(14) 0.05341 -0.01297 -0.00418 0.04923 X(15) -4.14674 -0.01852 -0.01647 -4.16321 Y(15) 3.52610 -0.20189 -0.03068 3.49542 Z(15) 0.13631 -0.01262 -0.00218 0.13414 X(16) -0.16669 -0.09837 -0.01587 -0.18256 Y(16) 1.02686 -0.01361 -0.02881 0.99805 Z(16) -0.08278 0.01143 0.01132 -0.07146 X(17) -1.89295 -0.04623 -0.03665 -1.92960 Y(17) -2.11018 0.01172 0.01192 -2.09825 Z(17) 0.05211 0.00100 0.00215 0.05426 X(18) -0.29851 -0.07158 -0.02918 -0.32769 Y(18) -1.25032 -0.00721 0.00263 -1.24769 Z(18) 0.13887 -0.05386 -0.05838 0.08049 X(19) 1.94405 -0.08504 0.00599 1.95004 Y(19) 0.03816 0.00979 -0.00425 0.03391 Z(19) -0.13492 0.00761 0.00687 -0.12805 X(20) 3.38118 0.09761 0.03831 3.41949 Y(20) 0.05714 0.04457 -0.00725 0.04989 Z(20) -0.14423 0.00339 -0.00204 -0.14627 X(21) 3.29983 -0.13069 -0.02144 3.27839 Y(21) -2.42354 -0.00136 0.00917 -2.41437 Z(21) -0.02778 0.00634 -0.00865 -0.03642 X(22) 4.03664 -0.07120 0.02443 4.06106 Y(22) -1.16073 0.10705 0.00211 -1.15861 Z(22) -0.06984 -0.02217 -0.00632 -0.07617 X(23) 1.88128 0.22056 0.01408 1.89536 Y(23) -2.35821 0.22358 0.04274 -2.31547 Z(23) -0.05495 0.02083 0.01378 -0.04117 X(24) 1.24729 -0.05522 0.01683 1.26411 Y(24) -3.22597 -0.11489 0.00804 -3.21793 Z(24) -0.04893 0.01316 0.00509 -0.04384 X(25) 3.83837 -0.02494 0.01234 3.85071 Y(25) 1.08796 -0.19729 -0.01913 1.06883 Z(25) -0.19239 0.00887 -0.00029 -0.19268 X(26) 1.29307 0.07889 0.02070 1.31376 Y(26) 1.13315 -0.13616 -0.01941 1.11375 Z(26) -0.18592 0.00769 -0.00771 -0.19364 X(27) 1.26377 -0.04904 -0.02691 1.23686 Y(27) -1.18448 0.05385 0.02136 -1.16312 Z(27) -0.06366 -0.01708 0.00485 -0.05881 X(28) 5.43259 -0.11530 0.00936 5.44195 Y(28) -1.48633 -0.17472 -0.03768 -1.52401 Z(28) -0.01040 0.00823 0.00113 -0.00927 X(29) 4.22043 -0.02775 0.03289 4.25332 Y(29) -3.47315 0.05983 0.00855 -3.46460 Z(29) 0.09140 -0.01388 -0.00859 0.08281 X(30) 5.52818 0.08038 0.02570 5.55388 Y(30) -2.86303 -0.05356 -0.01759 -2.88061 Z(30) 0.09578 0.00077 -0.00186 0.09392 X(31) 6.18564 0.18775 0.02789 6.21352 Y(31) -0.74865 0.10748 0.00137 -0.74728 Z(31) -0.05454 0.00082 0.00239 -0.05216 X(32) 6.45897 0.00574 0.00396 6.46294 Y(32) -3.42654 0.00119 -0.00435 -3.43089 Z(32) 0.16228 0.00395 0.00184 0.16412 X(33) 3.95067 0.05153 0.01657 3.96724 Y(33) -4.53586 0.05176 0.00732 -4.52854 Z(33) 0.18117 -0.01003 -0.00400 0.17717 ------------------------------------------------------------------------------- ==> 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 -856.97628989 -7.75e-03 3.33e-02 1.16e-02 o 1.13e-01 3.77e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.0170676166 -0.0742250948 0.0100250483 C -3.3868720632 -0.0575884496 -0.0147097454 C -3.2621909693 2.4255467101 0.0661319669 C -4.0655055171 1.2132128418 0.0191250007 C -1.8941871555 2.3117759863 0.0339392049 H -6.2512554359 0.8589738998 0.0311631563 H -6.3774470511 3.5717742950 0.1574280735 N -1.3712758723 -1.2499909964 0.1198741633 N -1.2816951933 1.0783561446 -0.0084805144 H -3.8637886615 4.5602295692 0.1793186157 C -5.4964407705 2.9908694370 0.1227212902 H -1.1279512440 3.1140734514 0.0419872946 H -3.9857347998 -0.9676869308 -0.0203782460 C -5.4553366125 1.5965454985 0.0492304604 C -4.1632147462 3.4954214270 0.1341361112 H -0.1825617931 0.9980461246 -0.0714599891 H -1.9296023098 -2.0982508581 0.0542619810 H -0.3276872880 -1.2476870273 0.0804850731 C 1.9500423634 0.0339094281 -0.1280492999 C 3.4194892462 0.0498874671 -0.1462720851 C 3.2783870373 -2.4143669413 -0.0364248704 C 4.0610640548 -1.1586139438 -0.0761674008 C 1.8953565847 -2.3154686031 -0.0411671812 H 1.2641119648 -3.2179320593 -0.0438441800 H 3.8507066146 1.0688270476 -0.1926823909 O 1.3137641370 1.1137468914 -0.1936380337 N 1.2368615740 -1.1631205880 -0.0588099282 C 5.4419526553 -1.5240122354 -0.0092721666 C 4.2533162929 -3.4645955751 0.0828069392 C 5.5538846909 -2.8806124423 0.0939178097 H 6.2135204687 -0.7472818939 -0.0521567919 H 6.4629365846 -3.4308894778 0.1641165556 H 3.9672432622 -4.5285425323 0.1771697199 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.017943231307 -0.073363531861 0.009766115947 C -3.387747677916 -0.056726886627 -0.014968677724 C -3.263066584046 2.426408272997 0.065873034602 C -4.066381131848 1.214074404762 0.018866068343 C -1.895062770185 2.312637549237 0.033680272564 H -6.252131050569 0.859835462765 0.030904223953 H -6.378322665795 3.572635857915 0.157169141154 N -1.372151487031 -1.249129433473 0.119615230935 N -1.282570807982 1.079217707529 -0.008739446764 H -3.864664276219 4.561091132097 0.179059683393 C -5.497316385197 2.991730999956 0.122462357873 H -1.128826858662 3.114935014350 0.041728362268 H -3.986610414501 -0.966825367845 -0.020637178347 C -5.456212227179 1.597407061451 0.048971528042 C -4.164090360885 3.496282989902 0.133877178855 H -0.183437407784 0.998907687480 -0.071718921450 H -1.930477924483 -2.097389295133 0.054003048698 H -0.328562902739 -1.246825464350 0.080226140770 C 1.949166748666 0.034770991032 -0.128308232190 C 3.418613631521 0.050749030002 -0.146531017400 C 3.277511422563 -2.413505378334 -0.036683802748 C 4.060188440095 -1.157752380828 -0.076426333133 C 1.894480970019 -2.314607040195 -0.041426113502 H 1.263236350103 -3.217070496410 -0.044103112307 H 3.849830999868 1.069688610494 -0.192941323250 O 1.312888522324 1.114608454347 -0.193896966010 N 1.235985959319 -1.162259025108 -0.059068860522 C 5.441077040561 -1.523150672451 -0.009531098950 C 4.252440678204 -3.463734012140 0.082548006901 C 5.553009076154 -2.879750879393 0.093658877384 H 6.212644853998 -0.746420330975 -0.052415724255 H 6.462060969865 -3.430027914923 0.163857623257 H 3.966367647491 -4.527680969325 0.176910787577 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:07:55 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.017943231307 -0.073363531861 0.009766115947 12.000000000000 C -3.387747677916 -0.056726886627 -0.014968677724 12.000000000000 C -3.263066584046 2.426408272997 0.065873034602 12.000000000000 C -4.066381131848 1.214074404762 0.018866068343 12.000000000000 C -1.895062770185 2.312637549237 0.033680272564 12.000000000000 H -6.252131050569 0.859835462765 0.030904223953 1.007825032230 H -6.378322665795 3.572635857915 0.157169141154 1.007825032230 N -1.372151487031 -1.249129433473 0.119615230935 14.003074004430 N -1.282570807982 1.079217707529 -0.008739446764 14.003074004430 H -3.864664276219 4.561091132097 0.179059683393 1.007825032230 C -5.497316385197 2.991730999956 0.122462357873 12.000000000000 H -1.128826858662 3.114935014350 0.041728362268 1.007825032230 H -3.986610414501 -0.966825367845 -0.020637178347 1.007825032230 C -5.456212227179 1.597407061451 0.048971528042 12.000000000000 C -4.164090360885 3.496282989902 0.133877178855 12.000000000000 H -0.183437407784 0.998907687480 -0.071718921450 1.007825032230 H -1.930477924483 -2.097389295133 0.054003048698 1.007825032230 H -0.328562902739 -1.246825464350 0.080226140770 1.007825032230 C 1.949166748666 0.034770991032 -0.128308232190 12.000000000000 C 3.418613631521 0.050749030002 -0.146531017400 12.000000000000 C 3.277511422563 -2.413505378334 -0.036683802748 12.000000000000 C 4.060188440095 -1.157752380828 -0.076426333133 12.000000000000 C 1.894480970019 -2.314607040195 -0.041426113502 12.000000000000 H 1.263236350103 -3.217070496410 -0.044103112307 1.007825032230 H 3.849830999868 1.069688610494 -0.192941323250 1.007825032230 O 1.312888522324 1.114608454347 -0.193896966010 15.994914619570 N 1.235985959319 -1.162259025108 -0.059068860522 14.003074004430 C 5.441077040561 -1.523150672451 -0.009531098950 12.000000000000 C 4.252440678204 -3.463734012140 0.082548006901 12.000000000000 C 5.553009076154 -2.879750879393 0.093658877384 12.000000000000 H 6.212644853998 -0.746420330975 -0.052415724255 1.007825032230 H 6.462060969865 -3.430027914923 0.163857623257 1.007825032230 H 3.966367647491 -4.527680969325 0.176910787577 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04848 B = 0.00422 C = 0.00388 [cm^-1] Rotational constants: A = 1453.37794 B = 126.36785 C = 116.34878 [MHz] Nuclear repulsion = 1346.883883451935390 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681201 Total Blocks = 5014 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.065 GiB; user supplied 45.729 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46826 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 32.0403 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.165 [GiB]. Minimum eigenvalue in the overlap matrix is 4.0685871758E-04. Reciprocal condition number of the overlap matrix is 6.7792416069E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99552792628685 -8.56996e+02 1.21555e-03 @DF-RKS iter 1: -856.96308410768847 3.24438e-02 3.69548e-04 DIIS/ADIIS @DF-RKS iter 2: -856.61061102476481 3.52473e-01 1.57222e-03 DIIS/ADIIS @DF-RKS iter 3: -856.90125364695552 -2.90643e-01 7.26741e-04 DIIS/ADIIS @DF-RKS iter 4: -856.96718204101626 -6.59284e-02 2.36551e-04 DIIS/ADIIS @DF-RKS iter 5: -856.97432967387851 -7.14763e-03 7.75347e-05 DIIS @DF-RKS iter 6: -856.97426847439999 6.11995e-05 8.41612e-05 DIIS @DF-RKS iter 7: -856.97493005358342 -6.61579e-04 2.65097e-05 DIIS @DF-RKS iter 8: -856.97499471576111 -6.46622e-05 5.04073e-06 DIIS @DF-RKS iter 9: -856.97499303627671 1.67948e-06 5.71002e-06 DIIS @DF-RKS iter 10: -856.97499244117910 5.95098e-07 5.86828e-06 DIIS @DF-RKS iter 11: -856.97499601897914 -3.57780e-06 2.82905e-06 DIIS @DF-RKS iter 12: -856.97499703362871 -1.01465e-06 6.40559e-07 DIIS @DF-RKS iter 13: -856.97499707758107 -4.39524e-08 1.86263e-07 DIIS @DF-RKS iter 14: -856.97499707805855 -4.77485e-10 1.71452e-07 DIIS @DF-RKS iter 15: -856.97499708207101 -4.01246e-09 2.67060e-08 DIIS @DF-RKS iter 16: -856.97499708213434 -6.33236e-11 1.47173e-08 DIIS @DF-RKS iter 17: -856.97499708215355 -1.92131e-11 3.91520e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000115029 ; deviation = 1.150e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.131043 2A -14.373388 3A -14.332422 4A -14.328379 5A -10.291574 6A -10.271205 7A -10.246241 8A -10.246225 9A -10.217385 10A -10.212805 11A -10.209224 12A -10.199894 13A -10.198260 14A -10.195695 15A -10.195228 16A -10.191552 17A -10.181713 18A -10.178822 19A -10.177332 20A -10.172242 21A -1.045499 22A -0.988762 23A -0.934684 24A -0.903249 25A -0.875950 26A -0.859299 27A -0.781315 28A -0.768359 29A -0.745788 30A -0.743750 31A -0.690608 32A -0.682012 33A -0.646685 34A -0.639581 35A -0.604849 36A -0.587495 37A -0.570423 38A -0.557790 39A -0.542864 40A -0.538181 41A -0.519911 42A -0.503309 43A -0.489864 44A -0.476980 45A -0.466194 46A -0.454928 47A -0.449232 48A -0.436970 49A -0.432142 50A -0.430065 51A -0.427075 52A -0.404875 53A -0.399283 54A -0.391747 55A -0.380547 56A -0.375615 57A -0.372990 58A -0.359614 59A -0.351052 60A -0.338606 61A -0.331503 62A -0.319417 63A -0.295093 64A -0.273507 65A -0.265934 66A -0.248462 67A -0.229735 68A -0.223631 69A -0.155610 Virtual: 70A -0.140851 71A -0.037965 72A -0.030934 73A 0.027589 74A 0.036386 75A 0.053712 76A 0.070378 77A 0.074713 78A 0.082023 79A 0.087267 80A 0.088029 81A 0.090758 82A 0.096280 83A 0.107712 84A 0.120274 85A 0.123535 86A 0.130014 87A 0.147253 88A 0.153983 89A 0.161013 90A 0.170021 91A 0.174142 92A 0.203049 93A 0.218882 94A 0.230104 95A 0.239930 96A 0.246490 97A 0.252469 98A 0.278153 99A 0.279559 100A 0.298386 101A 0.300471 102A 0.304229 103A 0.321328 104A 0.327319 105A 0.358050 106A 0.372344 107A 0.381911 108A 0.386723 109A 0.396982 110A 0.406261 111A 0.414849 112A 0.422053 113A 0.431465 114A 0.439074 115A 0.441203 116A 0.448717 117A 0.466793 118A 0.471874 119A 0.476659 120A 0.481454 121A 0.484496 122A 0.488846 123A 0.491232 124A 0.496610 125A 0.498133 126A 0.501343 127A 0.502910 128A 0.509557 129A 0.512572 130A 0.520278 131A 0.522930 132A 0.538561 133A 0.542364 134A 0.553480 135A 0.555704 136A 0.562325 137A 0.570284 138A 0.577821 139A 0.590952 140A 0.592352 141A 0.601649 142A 0.610045 143A 0.619444 144A 0.620460 145A 0.629042 146A 0.637494 147A 0.641533 148A 0.644298 149A 0.664830 150A 0.676713 151A 0.684328 152A 0.686404 153A 0.696331 154A 0.698454 155A 0.701335 156A 0.705946 157A 0.708530 158A 0.716566 159A 0.721755 160A 0.734326 161A 0.752450 162A 0.783574 163A 0.800099 164A 0.809736 165A 0.823677 166A 0.828575 167A 0.837920 168A 0.846479 169A 0.856066 170A 0.872701 171A 0.881992 172A 0.887174 173A 0.892708 174A 0.906740 175A 0.913681 176A 0.918420 177A 0.922005 178A 0.929198 179A 0.942095 180A 0.953285 181A 0.957521 182A 0.967438 183A 0.985425 184A 0.999502 185A 1.003750 186A 1.011531 187A 1.018343 188A 1.025345 189A 1.027406 190A 1.030288 191A 1.034519 192A 1.044127 193A 1.047895 194A 1.055351 195A 1.062570 196A 1.066925 197A 1.083873 198A 1.110861 199A 1.116306 200A 1.120584 201A 1.141745 202A 1.175528 203A 1.177337 204A 1.186446 205A 1.196446 206A 1.205620 207A 1.229928 208A 1.232761 209A 1.249836 210A 1.257422 211A 1.292939 212A 1.313555 213A 1.315372 214A 1.337603 215A 1.341448 216A 1.363386 217A 1.379858 218A 1.397809 219A 1.399814 220A 1.412418 221A 1.420262 222A 1.429733 223A 1.435734 224A 1.451703 225A 1.465821 226A 1.475590 227A 1.484169 228A 1.490792 229A 1.498131 230A 1.501515 231A 1.512163 232A 1.522171 233A 1.523234 234A 1.527619 235A 1.543393 236A 1.552601 237A 1.562783 238A 1.577850 239A 1.580217 240A 1.592630 241A 1.601002 242A 1.605987 243A 1.615513 244A 1.621843 245A 1.635739 246A 1.636301 247A 1.646859 248A 1.658397 249A 1.669868 250A 1.679983 251A 1.683950 252A 1.689201 253A 1.697662 254A 1.703160 255A 1.709836 256A 1.716803 257A 1.739569 258A 1.741481 259A 1.746815 260A 1.754171 261A 1.771237 262A 1.775086 263A 1.781059 264A 1.796489 265A 1.803109 266A 1.811571 267A 1.819118 268A 1.824277 269A 1.835781 270A 1.850535 271A 1.854414 272A 1.863569 273A 1.870527 274A 1.897706 275A 1.905705 276A 1.907349 277A 1.914555 278A 1.954914 279A 1.961604 280A 1.969164 281A 2.023927 282A 2.034449 283A 2.042879 284A 2.052676 285A 2.056708 286A 2.059396 287A 2.063687 288A 2.080313 289A 2.091063 290A 2.099867 291A 2.116073 292A 2.128543 293A 2.145564 294A 2.159064 295A 2.164026 296A 2.171163 297A 2.192020 298A 2.195765 299A 2.205562 300A 2.227349 301A 2.233303 302A 2.251185 303A 2.256345 304A 2.287498 305A 2.311833 306A 2.372383 307A 2.376107 308A 2.396103 309A 2.396530 310A 2.411092 311A 2.415689 312A 2.436012 313A 2.448773 314A 2.466883 315A 2.481018 316A 2.491398 317A 2.505138 318A 2.508003 319A 2.520171 320A 2.541065 321A 2.563013 322A 2.602187 323A 2.623946 324A 2.633693 325A 2.658453 326A 2.693471 327A 2.720984 328A 2.742000 329A 2.777764 330A 2.806075 331A 2.822224 332A 2.853937 333A 2.892022 334A 2.919586 335A 2.961933 336A 3.029828 337A 3.075796 338A 3.142929 339A 3.255885 340A 3.278335 341A 3.295771 342A 3.393680 343A 3.432145 344A 3.521654 345A 3.636833 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.97499708215355 => Energetics <= Nuclear Repulsion Energy = 1346.8838834519353895 One-Electron Energy = -3835.1839277307244629 Two-Electron Energy = 1729.2825379236867320 DFT Exchange-Correlation Energy = -97.9574907270513933 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9749970821535499 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 : 2.7889263 -2.1447126 0.6442137 Dipole Y : 0.7478680 -1.9174117 -1.1695437 Dipole Z : -0.4255751 0.4695676 0.0439925 Magnitude : 1.3359562 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:11:38 2023 Module time: user time = 221.84 seconds = 3.70 minutes system time = 1.18 seconds = 0.02 minutes total time = 223 seconds = 3.72 minutes Total time: user time = 2429.10 seconds = 40.48 minutes system time = 15.88 seconds = 0.26 minutes total time = 2449 seconds = 40.82 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:11:38 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.017943231307 -0.073363531861 0.009766115947 12.000000000000 C -3.387747677916 -0.056726886627 -0.014968677724 12.000000000000 C -3.263066584046 2.426408272997 0.065873034602 12.000000000000 C -4.066381131848 1.214074404762 0.018866068343 12.000000000000 C -1.895062770185 2.312637549237 0.033680272564 12.000000000000 H -6.252131050569 0.859835462765 0.030904223953 1.007825032230 H -6.378322665795 3.572635857915 0.157169141154 1.007825032230 N -1.372151487031 -1.249129433473 0.119615230935 14.003074004430 N -1.282570807982 1.079217707529 -0.008739446764 14.003074004430 H -3.864664276219 4.561091132097 0.179059683393 1.007825032230 C -5.497316385197 2.991730999956 0.122462357873 12.000000000000 H -1.128826858662 3.114935014350 0.041728362268 1.007825032230 H -3.986610414501 -0.966825367845 -0.020637178347 1.007825032230 C -5.456212227179 1.597407061451 0.048971528042 12.000000000000 C -4.164090360885 3.496282989902 0.133877178855 12.000000000000 H -0.183437407784 0.998907687480 -0.071718921450 1.007825032230 H -1.930477924483 -2.097389295133 0.054003048698 1.007825032230 H -0.328562902739 -1.246825464350 0.080226140770 1.007825032230 C 1.949166748666 0.034770991032 -0.128308232190 12.000000000000 C 3.418613631521 0.050749030002 -0.146531017400 12.000000000000 C 3.277511422563 -2.413505378334 -0.036683802748 12.000000000000 C 4.060188440095 -1.157752380828 -0.076426333133 12.000000000000 C 1.894480970019 -2.314607040195 -0.041426113502 12.000000000000 H 1.263236350103 -3.217070496410 -0.044103112307 1.007825032230 H 3.849830999868 1.069688610494 -0.192941323250 1.007825032230 O 1.312888522324 1.114608454347 -0.193896966010 15.994914619570 N 1.235985959319 -1.162259025108 -0.059068860522 14.003074004430 C 5.441077040561 -1.523150672451 -0.009531098950 12.000000000000 C 4.252440678204 -3.463734012140 0.082548006901 12.000000000000 C 5.553009076154 -2.879750879393 0.093658877384 12.000000000000 H 6.212644853998 -0.746420330975 -0.052415724255 1.007825032230 H 6.462060969865 -3.430027914923 0.163857623257 1.007825032230 H 3.966367647491 -4.527680969325 0.176910787577 1.007825032230 Nuclear repulsion = 1346.883883451935390 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681201 Total Blocks = 5014 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.014644079518 0.017166960152 -0.003810602089 2 0.060046703228 -0.047674785756 0.000270713323 3 -0.000497108524 0.008955944325 0.000325711321 4 -0.005669263293 0.036766557427 0.001354857871 5 -0.034072564467 0.010571300516 0.001342930340 6 0.006214027584 -0.003339478107 0.000020061791 7 0.020452729146 -0.015823835307 -0.001300184933 8 0.007105045779 0.003749236747 0.001042072827 9 0.001865353849 -0.008863577982 -0.000989777454 10 0.005573302002 0.009998930762 0.000319279679 11 -0.032376305693 0.007764594686 0.001197828949 12 0.015173224977 0.001166937640 0.000277912214 13 -0.003848459147 0.003575652202 -0.000382506424 14 -0.022187972312 0.016223729954 0.000610576802 15 0.013615642176 -0.033951680205 -0.000805351991 16 0.017685214729 -0.008193554077 -0.001065797654 17 -0.003862600530 -0.005539313894 -0.000333292078 18 -0.005445916932 0.004982727116 0.002067984157 19 -0.001908361866 0.005366246804 0.001984776534 20 0.011245175954 -0.003482263791 -0.001764083227 21 -0.040943788936 0.000170797444 -0.004369392922 22 0.016747601133 0.004001500788 0.001466107159 23 0.012812725269 0.005420182839 0.000707582700 24 -0.001819582711 -0.000592806129 -0.002273676801 25 -0.002794258405 0.012608670623 -0.000521663993 26 -0.003877357010 -0.002090959702 -0.001293573852 27 -0.018095117651 -0.003997241712 0.002248749475 28 -0.015180374249 -0.026560132421 0.002568008845 29 0.037562465025 -0.002867199269 0.001746149095 30 0.008049706657 0.004863747912 0.000684692199 31 -0.003173125650 0.008529768301 -0.001357481231 32 -0.015544096546 0.009399025140 -0.001505565078 33 -0.008290238164 -0.008292183644 0.001503929509 *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:12:40 2023 Module time: user time = 60.62 seconds = 1.01 minutes system time = 0.58 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 2489.72 seconds = 41.50 minutes system time = 16.46 seconds = 0.27 minutes total time = 2511 seconds = 41.85 minutes ----------------------------------------- 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 -3.81336004 -0.13863698 0.01845528 6.000000 12.000000 -6.40191529 -0.10719828 -0.02828670 6.000000 12.000000 -6.16630217 4.58524710 0.12448199 6.000000 12.000000 -7.68434666 2.29426812 0.03565170 6.000000 12.000000 -3.58114963 4.37025160 0.06364649 1.000000 1.007825 -11.81481539 1.62485354 0.05840052 1.000000 1.007825 -12.05328298 6.75130332 0.29700663 7.000000 14.003074 -2.59299051 -2.36051252 0.22604003 7.000000 14.003074 -2.42370756 2.03942590 -0.01651516 1.000000 1.007825 -7.30315705 8.61921307 0.33837376 6.000000 12.000000 -10.38842239 5.65355223 0.23142032 1.000000 1.007825 -2.13317361 5.88637408 0.07885518 1.000000 1.007825 -7.53360185 -1.82703516 -0.03899862 6.000000 12.000000 -10.31074679 3.01866186 0.09254278 6.000000 12.000000 -7.86899034 6.60701731 0.25299120 1.000000 1.007825 -0.34664646 1.88766195 -0.13552912 1.000000 1.007825 -3.64807457 -3.96349135 0.10205097 1.000000 1.007825 -0.62089390 -2.35615865 0.15160543 6.000000 12.000000 3.68339133 0.06570765 -0.24246742 6.000000 12.000000 6.46024349 0.09590177 -0.27690349 6.000000 12.000000 6.19359896 -4.56086417 -0.06932234 6.000000 12.000000 7.67264417 -2.18783492 -0.14442484 6.000000 12.000000 3.58005018 -4.37397339 -0.07828401 1.000000 1.007825 2.38717073 -6.07938216 -0.08334280 1.000000 1.007825 7.27512622 2.02141851 -0.36460626 8.000000 15.994915 2.48099974 2.10630472 -0.36641216 7.000000 14.003074 2.33567496 -2.19635124 -0.11162397 6.000000 12.000000 10.28214543 -2.87833762 -0.01801117 6.000000 12.000000 8.03594825 -6.54550865 0.15599313 6.000000 12.000000 10.49366633 -5.44194047 0.17698963 1.000000 1.007825 11.74019729 -1.41053000 -0.09905136 1.000000 1.007825 12.21152544 -6.48181336 0.30964603 1.000000 1.007825 7.49534857 -8.55607702 0.33431294 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.813360 -2.017943 Y(1) = -0.138637 -0.073364 Z(1) = 0.018455 0.009766 X(2) = -6.401915 -3.387748 Y(2) = -0.107198 -0.056727 Z(2) = -0.028287 -0.014969 X(3) = -6.166302 -3.263067 Y(3) = 4.585247 2.426408 Z(3) = 0.124482 0.065873 X(4) = -7.684347 -4.066381 Y(4) = 2.294268 1.214074 Z(4) = 0.035652 0.018866 X(5) = -3.581150 -1.895063 Y(5) = 4.370252 2.312638 Z(5) = 0.063646 0.033680 X(6) = -11.814815 -6.252131 Y(6) = 1.624854 0.859835 Z(6) = 0.058401 0.030904 X(7) = -12.053283 -6.378323 Y(7) = 6.751303 3.572636 Z(7) = 0.297007 0.157169 X(8) = -2.592991 -1.372151 Y(8) = -2.360513 -1.249129 Z(8) = 0.226040 0.119615 X(9) = -2.423708 -1.282571 Y(9) = 2.039426 1.079218 Z(9) = -0.016515 -0.008739 X(10) = -7.303157 -3.864664 Y(10) = 8.619213 4.561091 Z(10) = 0.338374 0.179060 X(11) = -10.388422 -5.497316 Y(11) = 5.653552 2.991731 Z(11) = 0.231420 0.122462 X(12) = -2.133174 -1.128827 Y(12) = 5.886374 3.114935 Z(12) = 0.078855 0.041728 X(13) = -7.533602 -3.986610 Y(13) = -1.827035 -0.966825 Z(13) = -0.038999 -0.020637 X(14) = -10.310747 -5.456212 Y(14) = 3.018662 1.597407 Z(14) = 0.092543 0.048972 X(15) = -7.868990 -4.164090 Y(15) = 6.607017 3.496283 Z(15) = 0.252991 0.133877 X(16) = -0.346646 -0.183437 Y(16) = 1.887662 0.998908 Z(16) = -0.135529 -0.071719 X(17) = -3.648075 -1.930478 Y(17) = -3.963491 -2.097389 Z(17) = 0.102051 0.054003 X(18) = -0.620894 -0.328563 Y(18) = -2.356159 -1.246825 Z(18) = 0.151605 0.080226 X(19) = 3.683391 1.949167 Y(19) = 0.065708 0.034771 Z(19) = -0.242467 -0.128308 X(20) = 6.460243 3.418614 Y(20) = 0.095902 0.050749 Z(20) = -0.276903 -0.146531 X(21) = 6.193599 3.277511 Y(21) = -4.560864 -2.413505 Z(21) = -0.069322 -0.036684 X(22) = 7.672644 4.060188 Y(22) = -2.187835 -1.157752 Z(22) = -0.144425 -0.076426 X(23) = 3.580050 1.894481 Y(23) = -4.373973 -2.314607 Z(23) = -0.078284 -0.041426 X(24) = 2.387171 1.263236 Y(24) = -6.079382 -3.217070 Z(24) = -0.083343 -0.044103 X(25) = 7.275126 3.849831 Y(25) = 2.021419 1.069689 Z(25) = -0.364606 -0.192941 X(26) = 2.481000 1.312889 Y(26) = 2.106305 1.114608 Z(26) = -0.366412 -0.193897 X(27) = 2.335675 1.235986 Y(27) = -2.196351 -1.162259 Z(27) = -0.111624 -0.059069 X(28) = 10.282145 5.441077 Y(28) = -2.878338 -1.523151 Z(28) = -0.018011 -0.009531 X(29) = 8.035948 4.252441 Y(29) = -6.545509 -3.463734 Z(29) = 0.155993 0.082548 X(30) = 10.493666 5.553009 Y(30) = -5.441940 -2.879751 Z(30) = 0.176990 0.093659 X(31) = 11.740197 6.212645 Y(31) = -1.410530 -0.746420 Z(31) = -0.099051 -0.052416 X(32) = 12.211525 6.462061 Y(32) = -6.481813 -3.430028 Z(32) = 0.309646 0.163858 X(33) = 7.495349 3.966368 Y(33) = -8.556077 -4.527681 Z(33) = 0.334313 0.176911 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.01794 0.12065 0.00211 -2.01583 Y(1) -0.07336 -0.14143 -0.00730 -0.08067 Z(1) 0.00977 0.03139 0.00108 0.01085 X(2) -3.38775 -0.49471 -0.00492 -3.39267 Y(2) -0.05673 0.39278 0.00298 -0.05375 Z(2) -0.01497 -0.00223 0.00055 -0.01442 X(3) -3.26307 0.00410 -0.00213 -3.26519 Y(3) 2.42641 -0.07379 -0.00540 2.42101 Z(3) 0.06587 -0.00268 -0.00110 0.06478 X(4) -4.06638 0.04671 0.00101 -4.06537 Y(4) 1.21407 -0.30291 -0.00340 1.21068 Z(4) 0.01887 -0.01116 0.00044 0.01930 X(5) -1.89506 0.28071 0.00224 -1.89282 Y(5) 2.31264 -0.08709 0.00059 2.31323 Z(5) 0.03368 -0.01106 -0.00117 0.03251 X(6) -6.25213 -0.05120 0.00101 -6.25112 Y(6) 0.85984 0.02751 0.01380 0.87364 Z(6) 0.03090 -0.00017 0.00036 0.03126 X(7) -6.37832 -0.16850 -0.00287 -6.38120 Y(7) 3.57264 0.13037 0.00677 3.57940 Z(7) 0.15717 0.01071 0.00069 0.15786 X(8) -1.37215 -0.05854 0.00272 -1.36943 Y(8) -1.24913 -0.03089 -0.00258 -1.25171 Z(8) 0.11962 -0.00859 0.00117 0.12078 X(9) -1.28257 -0.01537 -0.00437 -1.28694 Y(9) 1.07922 0.07302 0.00833 1.08755 Z(9) -0.00874 0.00815 0.00239 -0.00635 X(10) -3.86466 -0.04592 -0.00216 -3.86682 Y(10) 4.56109 -0.08238 0.00336 4.56445 Z(10) 0.17906 -0.00263 0.00016 0.17922 X(11) -5.49732 0.26674 0.00299 -5.49432 Y(11) 2.99173 -0.06397 -0.00693 2.98480 Z(11) 0.12246 -0.00987 -0.00076 0.12171 X(12) -1.12883 -0.12501 -0.01080 -1.13963 Y(12) 3.11494 -0.00961 -0.00807 3.10687 Z(12) 0.04173 -0.00229 -0.00053 0.04120 X(13) -3.98661 0.03171 -0.00439 -3.99100 Y(13) -0.96683 -0.02946 0.00137 -0.96546 Z(13) -0.02064 0.00315 0.00005 -0.02059 X(14) -5.45621 0.18280 0.01130 -5.44492 Y(14) 1.59741 -0.13366 -0.00361 1.59380 Z(14) 0.04897 -0.00503 -0.00083 0.04814 X(15) -4.16409 -0.11218 -0.00529 -4.16938 Y(15) 3.49628 0.27972 0.00301 3.49929 Z(15) 0.13388 0.00664 -0.00036 0.13352 X(16) -0.18344 -0.14570 -0.01358 -0.19702 Y(16) 0.99891 0.06750 -0.00015 0.99876 Z(16) -0.07172 0.00878 0.00141 -0.07031 X(17) -1.93048 0.03182 -0.00263 -1.93311 Y(17) -2.09739 0.04564 0.00337 -2.09402 Z(17) 0.05400 0.00275 0.00041 0.05441 X(18) -0.32856 0.04487 -0.00314 -0.33170 Y(18) -1.24683 -0.04105 -0.00182 -1.24865 Z(18) 0.08023 -0.01704 -0.00671 0.07351 X(19) 1.94917 0.01572 -0.00039 1.94878 Y(19) 0.03477 -0.04421 -0.00566 0.02911 Z(19) -0.12831 -0.01635 0.00057 -0.12774 X(20) 3.41861 -0.09265 0.00097 3.41959 Y(20) 0.05075 0.02869 0.00053 0.05128 Z(20) -0.14653 0.01453 0.00078 -0.14576 X(21) 3.27751 0.33732 0.01142 3.28893 Y(21) -2.41351 -0.00141 0.00432 -2.40919 Z(21) -0.03668 0.03600 0.00130 -0.03539 X(22) 4.06019 -0.13798 -0.00704 4.05314 Y(22) -1.15775 -0.03297 0.00270 -1.15505 Z(22) -0.07643 -0.01208 -0.00198 -0.07841 X(23) 1.89448 -0.10556 -0.00611 1.88837 Y(23) -2.31461 -0.04466 0.00741 -2.30720 Z(23) -0.04143 -0.00583 0.00230 -0.03912 X(24) 1.26324 0.01499 0.00383 1.26706 Y(24) -3.21707 0.00488 -0.00036 -3.21743 Z(24) -0.04410 0.01873 0.00190 -0.04220 X(25) 3.84983 0.02302 0.00164 3.85147 Y(25) 1.06969 -0.10388 -0.01639 1.05330 Z(25) -0.19294 0.00430 0.00070 -0.19224 X(26) 1.31289 0.03194 0.00613 1.31902 Y(26) 1.11461 0.01723 -0.00573 1.10888 Z(26) -0.19390 0.01066 0.00047 -0.19343 X(27) 1.23599 0.14908 0.00173 1.23772 Y(27) -1.16226 0.03293 0.00784 -1.15442 Z(27) -0.05907 -0.01853 -0.00216 -0.06123 X(28) 5.44108 0.12507 0.00462 5.44570 Y(28) -1.52315 0.21882 0.00259 -1.52056 Z(28) -0.00953 -0.02116 -0.00072 -0.01025 X(29) 4.25244 -0.30947 -0.00810 4.24434 Y(29) -3.46373 0.02362 0.00692 -3.45681 Z(29) 0.08255 -0.01439 -0.00196 0.08059 X(30) 5.55301 -0.06632 -0.00077 5.55224 Y(30) -2.87975 -0.04007 -0.00815 -2.88790 Z(30) 0.09366 -0.00564 -0.00028 0.09338 X(31) 6.21264 0.02614 0.01079 6.22344 Y(31) -0.74642 -0.07027 -0.00011 -0.74653 Z(31) -0.05242 0.01118 0.00098 -0.05144 X(32) 6.46206 0.12806 0.00610 6.46816 Y(32) -3.43003 -0.07744 -0.00319 -3.43321 Z(32) 0.16386 0.01240 0.00094 0.16480 X(33) 3.96637 0.06830 0.00673 3.97310 Y(33) -4.52768 0.06832 0.00642 -4.52126 Z(33) 0.17691 -0.01239 -0.00140 0.17551 ------------------------------------------------------------------------------- ==> 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 -856.97499708 1.29e-03 6.00e-02 1.42e-02 o 3.10e-02 9.42e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.0158349646 -0.0806653138 0.0108474730 C -3.3926672297 -0.0537468420 -0.0144153275 C -3.2651929231 2.4210087380 0.0647760274 C -4.0653738938 1.2106790876 0.0193017071 C -1.8928197523 2.3132307940 0.0325133047 H -6.2511237737 0.8736360521 0.0312634951 H -6.3811955236 3.5794040354 0.1578596867 N -1.3694302481 -1.2517053124 0.1207822873 N -1.2869420452 1.0875478165 -0.0063543924 H -3.8668238582 4.5644535598 0.1792186245 C -5.4943231690 2.9848027387 0.1217063780 H -1.1396288631 3.1068678980 0.0412026865 H -3.9910040311 -0.9654599450 -0.0205878806 C -5.4449152787 1.5937983370 0.0481409312 C -4.1693792108 3.4992923696 0.1335216438 H -0.1970180528 0.9987568189 -0.0703122341 H -1.9331099284 -2.0940222271 0.0544142059 H -0.3317044003 -1.2486486618 0.0735135922 C 1.9487794790 0.0291065096 -0.1277381713 C 3.4195873728 0.0512773796 -0.1457555623 C 3.2889278468 -2.4091862223 -0.0353868584 C 4.0531442319 -1.1550524594 -0.0784053620 C 1.8883692744 -2.3072016001 -0.0391235574 H 1.2670615744 -3.2174281343 -0.0422011455 H 3.8514721634 1.0533003948 -0.1922438940 O 1.3190220285 1.1088822478 -0.1934285513 N 1.2377165431 -1.1544180149 -0.0612325125 C 5.4456977555 -1.5205611537 -0.0102531560 C 4.2443403810 -3.4568136938 0.0805924205 C 5.5522402995 -2.8879009085 0.0933764807 H 6.2234358024 -0.7465332532 -0.0514367993 H 6.4681593585 -3.4332129984 0.1647951568 H 3.9731001172 -4.5212607550 0.1755101052 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.016263017966 -0.080631068530 0.010846248844 C -3.393095283020 -0.053712596726 -0.014416551666 C -3.265620976384 2.421042983284 0.064774803309 C -4.065801947159 1.210713332904 0.019300482976 C -1.893247805575 2.313265039264 0.032512080576 H -6.251551826977 0.873670297437 0.031262270931 H -6.381623576950 3.579438280673 0.157858462534 N -1.369858301374 -1.251671067041 0.120781063211 N -1.287370098517 1.087582061794 -0.006355616573 H -3.867251911511 4.564487805129 0.179217400420 C -5.494751222356 2.984836984027 0.121705153916 H -1.140056916416 3.106902143308 0.041201462351 H -3.991432084381 -0.965425699721 -0.020589104746 C -5.445343332029 1.593832582263 0.048139707041 C -4.169807264150 3.499326614884 0.133520419685 H -0.197446106145 0.998791064224 -0.070313458259 H -1.933537981708 -2.093987981818 0.054412981816 H -0.332132453669 -1.248614416502 0.073512368021 C 1.948351425699 0.029140754899 -0.127739395432 C 3.419159319513 0.051311624926 -0.145756786428 C 3.288499793434 -2.409151976958 -0.035388082511 C 4.052716178580 -1.155018214053 -0.078406586160 C 1.887941221059 -2.307167354812 -0.039124781571 H 1.266633521081 -3.217393888979 -0.042202369613 H 3.851044110034 1.053334640105 -0.192245118086 O 1.318593975167 1.108916493081 -0.193429775429 N 1.237288489746 -1.154383769614 -0.061233736675 C 5.445269702160 -1.520526908353 -0.010254380140 C 4.243912327717 -3.456779448530 0.080591196359 C 5.551812246206 -2.887866663205 0.093375256535 H 6.223007749066 -0.746499007903 -0.051438023471 H 6.467731305164 -3.433178753080 0.164793932667 H 3.972672063846 -4.521226509715 0.175508881084 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:12:40 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.016263017966 -0.080631068530 0.010846248844 12.000000000000 C -3.393095283020 -0.053712596726 -0.014416551666 12.000000000000 C -3.265620976384 2.421042983284 0.064774803309 12.000000000000 C -4.065801947159 1.210713332904 0.019300482976 12.000000000000 C -1.893247805575 2.313265039264 0.032512080576 12.000000000000 H -6.251551826977 0.873670297437 0.031262270931 1.007825032230 H -6.381623576950 3.579438280673 0.157858462534 1.007825032230 N -1.369858301374 -1.251671067041 0.120781063211 14.003074004430 N -1.287370098517 1.087582061794 -0.006355616573 14.003074004430 H -3.867251911511 4.564487805129 0.179217400420 1.007825032230 C -5.494751222356 2.984836984027 0.121705153916 12.000000000000 H -1.140056916416 3.106902143308 0.041201462351 1.007825032230 H -3.991432084381 -0.965425699721 -0.020589104746 1.007825032230 C -5.445343332029 1.593832582263 0.048139707041 12.000000000000 C -4.169807264150 3.499326614884 0.133520419685 12.000000000000 H -0.197446106145 0.998791064224 -0.070313458259 1.007825032230 H -1.933537981708 -2.093987981818 0.054412981816 1.007825032230 H -0.332132453669 -1.248614416502 0.073512368021 1.007825032230 C 1.948351425699 0.029140754899 -0.127739395432 12.000000000000 C 3.419159319513 0.051311624926 -0.145756786428 12.000000000000 C 3.288499793434 -2.409151976958 -0.035388082511 12.000000000000 C 4.052716178580 -1.155018214053 -0.078406586160 12.000000000000 C 1.887941221059 -2.307167354812 -0.039124781571 12.000000000000 H 1.266633521081 -3.217393888979 -0.042202369613 1.007825032230 H 3.851044110034 1.053334640105 -0.192245118086 1.007825032230 O 1.318593975167 1.108916493081 -0.193429775429 15.994914619570 N 1.237288489746 -1.154383769614 -0.061233736675 14.003074004430 C 5.445269702160 -1.520526908353 -0.010254380140 12.000000000000 C 4.243912327717 -3.456779448530 0.080591196359 12.000000000000 C 5.551812246206 -2.887866663205 0.093375256535 12.000000000000 H 6.223007749066 -0.746499007903 -0.051438023471 1.007825032230 H 6.467731305164 -3.433178753080 0.164793932667 1.007825032230 H 3.972672063846 -4.521226509715 0.175508881084 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04857 B = 0.00422 C = 0.00388 [cm^-1] Rotational constants: A = 1455.96721 B = 126.42405 C = 116.41205 [MHz] Nuclear repulsion = 1347.636396241771308 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681192 Total Blocks = 5016 Max Points = 256 Max Functions = 248 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.065 GiB; user supplied 45.728 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46825 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 32.0202 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.166 [GiB]. Minimum eigenvalue in the overlap matrix is 4.0643894692E-04. Reciprocal condition number of the overlap matrix is 6.7624720822E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00740537763693 -8.57007e+02 3.26424e-04 @DF-RKS iter 1: -856.97909548814664 2.83099e-02 1.27154e-04 DIIS/ADIIS @DF-RKS iter 2: -856.95341352576656 2.56820e-02 4.93649e-04 DIIS/ADIIS @DF-RKS iter 3: -856.94455450230362 8.85902e-03 4.92477e-04 DIIS/ADIIS @DF-RKS iter 4: -856.97928115490640 -3.47267e-02 9.46122e-05 DIIS @DF-RKS iter 5: -856.97974297816313 -4.61823e-04 6.74487e-05 DIIS @DF-RKS iter 6: -856.97993482695006 -1.91849e-04 5.29455e-05 DIIS @DF-RKS iter 7: -856.98021479911063 -2.79972e-04 2.74707e-05 DIIS @DF-RKS iter 8: -856.98030851846715 -9.37194e-05 6.46509e-06 DIIS @DF-RKS iter 9: -856.98031316771835 -4.64925e-06 1.66036e-06 DIIS @DF-RKS iter 10: -856.98031337934628 -2.11628e-07 6.07412e-07 DIIS @DF-RKS iter 11: -856.98031337450834 4.83794e-09 5.29331e-07 DIIS @DF-RKS iter 12: -856.98031340729221 -3.27839e-08 1.77244e-07 DIIS @DF-RKS iter 13: -856.98031340899820 -1.70598e-09 1.29477e-07 DIIS @DF-RKS iter 14: -856.98031341116143 -2.16323e-09 1.21365e-08 DIIS @DF-RKS iter 15: -856.98031341117064 -9.20863e-12 7.02251e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000007543 ; deviation = 7.543e-07 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.130304 2A -14.373813 3A -14.333714 4A -14.330252 5A -10.291353 6A -10.271958 7A -10.249618 8A -10.243989 9A -10.216704 10A -10.211960 11A -10.209302 12A -10.200975 13A -10.199991 14A -10.196227 15A -10.192796 16A -10.190726 17A -10.180353 18A -10.177136 19A -10.175644 20A -10.168814 21A -1.047522 22A -0.988856 23A -0.938377 24A -0.906347 25A -0.877188 26A -0.858979 27A -0.783397 28A -0.768325 29A -0.744631 30A -0.742781 31A -0.690788 32A -0.681773 33A -0.646607 34A -0.641909 35A -0.604502 36A -0.587268 37A -0.570760 38A -0.558478 39A -0.543755 40A -0.538841 41A -0.519011 42A -0.504402 43A -0.491631 44A -0.478118 45A -0.468223 46A -0.456509 47A -0.450109 48A -0.438821 49A -0.432212 50A -0.430247 51A -0.427783 52A -0.402936 53A -0.399215 54A -0.389059 55A -0.381313 56A -0.376418 57A -0.371549 58A -0.358941 59A -0.355120 60A -0.338182 61A -0.332152 62A -0.321023 63A -0.295286 64A -0.274702 65A -0.266668 66A -0.248806 67A -0.230378 68A -0.221954 69A -0.154861 Virtual: 70A -0.140084 71A -0.035714 72A -0.032632 73A 0.028304 74A 0.035890 75A 0.053294 76A 0.067978 77A 0.074538 78A 0.082140 79A 0.089225 80A 0.089757 81A 0.091492 82A 0.097169 83A 0.108050 84A 0.120401 85A 0.123735 86A 0.130699 87A 0.147846 88A 0.153918 89A 0.162188 90A 0.170995 91A 0.174996 92A 0.202738 93A 0.220121 94A 0.230003 95A 0.240262 96A 0.248570 97A 0.251529 98A 0.277758 99A 0.282183 100A 0.298401 101A 0.300782 102A 0.306910 103A 0.321982 104A 0.325545 105A 0.356671 106A 0.371410 107A 0.383957 108A 0.387337 109A 0.397525 110A 0.406735 111A 0.413697 112A 0.424114 113A 0.432276 114A 0.438066 115A 0.441084 116A 0.449219 117A 0.468411 118A 0.472832 119A 0.476910 120A 0.482305 121A 0.484617 122A 0.488091 123A 0.491384 124A 0.496912 125A 0.498644 126A 0.502001 127A 0.503861 128A 0.509795 129A 0.512276 130A 0.521498 131A 0.524853 132A 0.540229 133A 0.541690 134A 0.553758 135A 0.555842 136A 0.562338 137A 0.569576 138A 0.579069 139A 0.591270 140A 0.593203 141A 0.600477 142A 0.611088 143A 0.619532 144A 0.620508 145A 0.628661 146A 0.638620 147A 0.642818 148A 0.645325 149A 0.665696 150A 0.677683 151A 0.684172 152A 0.687350 153A 0.697404 154A 0.698415 155A 0.701184 156A 0.706565 157A 0.708371 158A 0.717604 159A 0.722949 160A 0.733386 161A 0.752258 162A 0.781164 163A 0.802065 164A 0.809772 165A 0.825396 166A 0.826746 167A 0.837848 168A 0.846142 169A 0.856843 170A 0.871976 171A 0.882011 172A 0.886675 173A 0.893299 174A 0.905811 175A 0.915551 176A 0.919577 177A 0.922226 178A 0.929116 179A 0.944045 180A 0.953601 181A 0.957609 182A 0.967023 183A 0.986934 184A 0.999990 185A 1.003866 186A 1.010744 187A 1.019453 188A 1.026284 189A 1.027387 190A 1.031095 191A 1.035662 192A 1.044305 193A 1.050167 194A 1.055272 195A 1.062012 196A 1.066091 197A 1.082494 198A 1.110156 199A 1.115773 200A 1.121379 201A 1.141216 202A 1.172374 203A 1.176786 204A 1.186392 205A 1.195101 206A 1.202086 207A 1.227945 208A 1.229732 209A 1.249511 210A 1.256806 211A 1.292052 212A 1.314224 213A 1.315520 214A 1.338076 215A 1.342236 216A 1.362618 217A 1.378125 218A 1.396700 219A 1.399652 220A 1.413068 221A 1.420448 222A 1.428546 223A 1.436537 224A 1.450290 225A 1.466199 226A 1.476474 227A 1.484294 228A 1.492125 229A 1.499508 230A 1.505030 231A 1.514915 232A 1.522981 233A 1.524255 234A 1.530409 235A 1.546060 236A 1.554977 237A 1.562597 238A 1.577343 239A 1.580746 240A 1.593598 241A 1.604812 242A 1.605510 243A 1.617658 244A 1.623572 245A 1.636346 246A 1.638194 247A 1.648795 248A 1.659463 249A 1.672840 250A 1.679809 251A 1.685435 252A 1.688557 253A 1.697808 254A 1.704157 255A 1.710161 256A 1.716656 257A 1.740743 258A 1.743191 259A 1.747348 260A 1.753265 261A 1.774821 262A 1.777292 263A 1.780978 264A 1.799059 265A 1.802414 266A 1.813248 267A 1.821219 268A 1.825438 269A 1.834961 270A 1.853352 271A 1.856119 272A 1.865353 273A 1.872198 274A 1.899571 275A 1.906307 276A 1.909162 277A 1.916236 278A 1.953116 279A 1.959832 280A 1.968246 281A 2.023786 282A 2.033000 283A 2.041545 284A 2.054314 285A 2.059686 286A 2.061234 287A 2.068307 288A 2.082625 289A 2.094777 290A 2.104154 291A 2.117483 292A 2.131947 293A 2.148208 294A 2.160932 295A 2.166700 296A 2.171101 297A 2.186977 298A 2.195943 299A 2.207365 300A 2.230870 301A 2.236030 302A 2.256589 303A 2.260765 304A 2.292230 305A 2.314295 306A 2.373201 307A 2.382228 308A 2.398087 309A 2.399457 310A 2.412147 311A 2.422360 312A 2.445673 313A 2.450909 314A 2.467474 315A 2.477938 316A 2.491385 317A 2.500892 318A 2.502194 319A 2.521115 320A 2.544961 321A 2.559832 322A 2.606104 323A 2.617523 324A 2.630154 325A 2.661156 326A 2.697666 327A 2.727084 328A 2.742017 329A 2.784510 330A 2.808585 331A 2.819649 332A 2.860581 333A 2.901067 334A 2.928737 335A 2.970640 336A 3.034258 337A 3.080595 338A 3.144823 339A 3.244147 340A 3.274459 341A 3.294206 342A 3.400650 343A 3.435684 344A 3.525368 345A 3.632746 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.98031341117064 => Energetics <= Nuclear Repulsion Energy = 1347.6363962417713083 One-Electron Energy = -3836.6466562916293697 Two-Electron Energy = 1730.0042572162690249 DFT Exchange-Correlation Energy = -97.9743105775816190 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9803134111706413 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 : 2.8954376 -2.1587919 0.7366457 Dipole Y : 0.6842884 -1.9123752 -1.2280869 Dipole Z : -0.4273276 0.4685692 0.0412417 Magnitude : 1.4326707 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:16:02 2023 Module time: user time = 200.68 seconds = 3.34 minutes system time = 1.05 seconds = 0.02 minutes total time = 202 seconds = 3.37 minutes Total time: user time = 2690.66 seconds = 44.84 minutes system time = 17.51 seconds = 0.29 minutes total time = 2713 seconds = 45.22 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:16:02 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.016263017966 -0.080631068530 0.010846248844 12.000000000000 C -3.393095283020 -0.053712596726 -0.014416551666 12.000000000000 C -3.265620976384 2.421042983284 0.064774803309 12.000000000000 C -4.065801947159 1.210713332904 0.019300482976 12.000000000000 C -1.893247805575 2.313265039264 0.032512080576 12.000000000000 H -6.251551826977 0.873670297437 0.031262270931 1.007825032230 H -6.381623576950 3.579438280673 0.157858462534 1.007825032230 N -1.369858301374 -1.251671067041 0.120781063211 14.003074004430 N -1.287370098517 1.087582061794 -0.006355616573 14.003074004430 H -3.867251911511 4.564487805129 0.179217400420 1.007825032230 C -5.494751222356 2.984836984027 0.121705153916 12.000000000000 H -1.140056916416 3.106902143308 0.041201462351 1.007825032230 H -3.991432084381 -0.965425699721 -0.020589104746 1.007825032230 C -5.445343332029 1.593832582263 0.048139707041 12.000000000000 C -4.169807264150 3.499326614884 0.133520419685 12.000000000000 H -0.197446106145 0.998791064224 -0.070313458259 1.007825032230 H -1.933537981708 -2.093987981818 0.054412981816 1.007825032230 H -0.332132453669 -1.248614416502 0.073512368021 1.007825032230 C 1.948351425699 0.029140754899 -0.127739395432 12.000000000000 C 3.419159319513 0.051311624926 -0.145756786428 12.000000000000 C 3.288499793434 -2.409151976958 -0.035388082511 12.000000000000 C 4.052716178580 -1.155018214053 -0.078406586160 12.000000000000 C 1.887941221059 -2.307167354812 -0.039124781571 12.000000000000 H 1.266633521081 -3.217393888979 -0.042202369613 1.007825032230 H 3.851044110034 1.053334640105 -0.192245118086 1.007825032230 O 1.318593975167 1.108916493081 -0.193429775429 15.994914619570 N 1.237288489746 -1.154383769614 -0.061233736675 14.003074004430 C 5.445269702160 -1.520526908353 -0.010254380140 12.000000000000 C 4.243912327717 -3.456779448530 0.080591196359 12.000000000000 C 5.551812246206 -2.887866663205 0.093375256535 12.000000000000 H 6.223007749066 -0.746499007903 -0.051438023471 1.007825032230 H 6.467731305164 -3.433178753080 0.164793932667 1.007825032230 H 3.972672063846 -4.521226509715 0.175508881084 1.007825032230 Nuclear repulsion = 1347.636396241771308 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681192 Total Blocks = 5016 Max Points = 256 Max Functions = 248 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.006626678772 0.004400647423 -0.003515421227 2 0.049055476832 -0.039150378423 0.000173735785 3 -0.003083901954 0.000821544948 -0.000126895253 4 -0.007524415054 0.033105924520 0.001566179051 5 -0.019411974305 0.012507432868 0.000758179412 6 0.007317900894 -0.000047188370 0.000143903343 7 0.013003036407 -0.008903921878 -0.000883180132 8 0.008936600527 0.004073741502 0.000835457656 9 -0.000237304365 0.006536585412 -0.000490338670 10 0.006123661323 0.010856379326 0.000386032715 11 -0.023218276817 -0.003075618147 0.000597793225 12 0.008603826114 -0.006061845233 0.000314102132 13 -0.003766800206 0.003050375521 -0.000364267515 14 -0.014638664237 0.015107080148 0.000383455101 15 0.006731273501 -0.028061722230 -0.000373570395 16 0.016140585807 -0.009390848167 -0.001156924187 17 -0.003789323965 -0.003531778695 -0.000257878604 18 -0.008052476917 0.005076274425 0.001960207785 19 -0.007685224972 -0.002772816442 0.002609603573 20 0.017395734420 0.004085275297 -0.001861491573 21 -0.015227545183 -0.002504869591 -0.003422190128 22 0.000664033189 0.006327298968 0.000410145770 23 -0.001700768649 0.009376887196 0.001229065471 24 -0.000961501491 -0.001955021937 -0.002345485533 25 -0.005896621347 0.003589329418 -0.000178653543 26 -0.001118720766 -0.005903345056 -0.001044478917 27 -0.013648972860 0.004728665911 0.001417095310 28 -0.011740096951 -0.018440597915 0.002185487863 29 0.027675631405 0.002512160757 0.000588193990 30 0.006097525021 -0.007884958559 0.001580815252 31 -0.001534586731 0.009373342579 -0.001334099678 32 -0.012439387353 0.009048980547 -0.001316535683 33 -0.005539120005 -0.006878381069 0.001496860674 *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:17:05 2023 Module time: user time = 62.13 seconds = 1.04 minutes system time = 0.57 seconds = 0.01 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 2752.79 seconds = 45.88 minutes system time = 18.08 seconds = 0.30 minutes total time = 2776 seconds = 46.27 minutes ----------------------------------------- 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 -3.81018490 -0.15237064 0.02049644 6.000000 12.000000 -6.41202080 -0.10150210 -0.02724333 6.000000 12.000000 -6.17112927 4.57510818 0.12240664 6.000000 12.000000 -7.68325216 2.28791662 0.03647263 6.000000 12.000000 -3.57771984 4.37143738 0.06143893 1.000000 1.007825 -11.81372081 1.65099759 0.05907713 1.000000 1.007825 -12.05952080 6.76415803 0.29830926 7.000000 14.003074 -2.58865702 -2.36531552 0.22824313 7.000000 14.003074 -2.43277691 2.05523224 -0.01201037 1.000000 1.007825 -7.30804697 8.62563185 0.33867180 6.000000 12.000000 -10.38357494 5.64052443 0.22998941 1.000000 1.007825 -2.15439534 5.87119415 0.07785948 1.000000 1.007825 -7.54271349 -1.82439017 -0.03890777 6.000000 12.000000 -10.29020756 3.01190707 0.09097086 6.000000 12.000000 -7.87979373 6.61276893 0.25231703 1.000000 1.007825 -0.37311907 1.88744157 -0.13287318 1.000000 1.007825 -3.65385724 -3.95706380 0.10282563 1.000000 1.007825 -0.62763937 -2.35953928 0.13891824 6.000000 12.000000 3.68185059 0.05506805 -0.24139247 6.000000 12.000000 6.46127469 0.09696492 -0.27544041 6.000000 12.000000 6.21436397 -4.55263743 -0.06687378 6.000000 12.000000 7.65852364 -2.18266809 -0.14816697 6.000000 12.000000 3.56769185 -4.35991443 -0.07393512 1.000000 1.007825 2.39359046 -6.07999329 -0.07975092 1.000000 1.007825 7.27741867 1.99051399 -0.36329062 8.000000 15.994915 2.49178148 2.09554847 -0.36552930 7.000000 14.003074 2.33813638 -2.18146917 -0.11571499 6.000000 12.000000 10.29006842 -2.87337942 -0.01937797 6.000000 12.000000 8.01983200 -6.53236643 0.15229529 6.000000 12.000000 10.49140465 -5.45727708 0.17645366 1.000000 1.007825 11.75978032 -1.41067868 -0.09720378 1.000000 1.007825 12.22224082 -6.48776758 0.31141540 1.000000 1.007825 7.50726219 -8.54387985 0.33166372 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.810185 -2.016263 Y(1) = -0.152371 -0.080631 Z(1) = 0.020496 0.010846 X(2) = -6.412021 -3.393095 Y(2) = -0.101502 -0.053713 Z(2) = -0.027243 -0.014417 X(3) = -6.171129 -3.265621 Y(3) = 4.575108 2.421043 Z(3) = 0.122407 0.064775 X(4) = -7.683252 -4.065802 Y(4) = 2.287917 1.210713 Z(4) = 0.036473 0.019300 X(5) = -3.577720 -1.893248 Y(5) = 4.371437 2.313265 Z(5) = 0.061439 0.032512 X(6) = -11.813721 -6.251552 Y(6) = 1.650998 0.873670 Z(6) = 0.059077 0.031262 X(7) = -12.059521 -6.381624 Y(7) = 6.764158 3.579438 Z(7) = 0.298309 0.157858 X(8) = -2.588657 -1.369858 Y(8) = -2.365316 -1.251671 Z(8) = 0.228243 0.120781 X(9) = -2.432777 -1.287370 Y(9) = 2.055232 1.087582 Z(9) = -0.012010 -0.006356 X(10) = -7.308047 -3.867252 Y(10) = 8.625632 4.564488 Z(10) = 0.338672 0.179217 X(11) = -10.383575 -5.494751 Y(11) = 5.640524 2.984837 Z(11) = 0.229989 0.121705 X(12) = -2.154395 -1.140057 Y(12) = 5.871194 3.106902 Z(12) = 0.077859 0.041201 X(13) = -7.542713 -3.991432 Y(13) = -1.824390 -0.965426 Z(13) = -0.038908 -0.020589 X(14) = -10.290208 -5.445343 Y(14) = 3.011907 1.593833 Z(14) = 0.090971 0.048140 X(15) = -7.879794 -4.169807 Y(15) = 6.612769 3.499327 Z(15) = 0.252317 0.133520 X(16) = -0.373119 -0.197446 Y(16) = 1.887442 0.998791 Z(16) = -0.132873 -0.070313 X(17) = -3.653857 -1.933538 Y(17) = -3.957064 -2.093988 Z(17) = 0.102826 0.054413 X(18) = -0.627639 -0.332132 Y(18) = -2.359539 -1.248614 Z(18) = 0.138918 0.073512 X(19) = 3.681851 1.948351 Y(19) = 0.055068 0.029141 Z(19) = -0.241392 -0.127739 X(20) = 6.461275 3.419159 Y(20) = 0.096965 0.051312 Z(20) = -0.275440 -0.145757 X(21) = 6.214364 3.288500 Y(21) = -4.552637 -2.409152 Z(21) = -0.066874 -0.035388 X(22) = 7.658524 4.052716 Y(22) = -2.182668 -1.155018 Z(22) = -0.148167 -0.078407 X(23) = 3.567692 1.887941 Y(23) = -4.359914 -2.307167 Z(23) = -0.073935 -0.039125 X(24) = 2.393590 1.266634 Y(24) = -6.079993 -3.217394 Z(24) = -0.079751 -0.042202 X(25) = 7.277419 3.851044 Y(25) = 1.990514 1.053335 Z(25) = -0.363291 -0.192245 X(26) = 2.491781 1.318594 Y(26) = 2.095548 1.108916 Z(26) = -0.365529 -0.193430 X(27) = 2.338136 1.237288 Y(27) = -2.181469 -1.154384 Z(27) = -0.115715 -0.061234 X(28) = 10.290068 5.445270 Y(28) = -2.873379 -1.520527 Z(28) = -0.019378 -0.010254 X(29) = 8.019832 4.243912 Y(29) = -6.532366 -3.456779 Z(29) = 0.152295 0.080591 X(30) = 10.491405 5.551812 Y(30) = -5.457277 -2.887867 Z(30) = 0.176454 0.093375 X(31) = 11.759780 6.223008 Y(31) = -1.410679 -0.746499 Z(31) = -0.097204 -0.051438 X(32) = 12.222241 6.467731 Y(32) = -6.487768 -3.433179 Z(32) = 0.311415 0.164794 X(33) = 7.507262 3.972672 Y(33) = -8.543880 -4.521227 Z(33) = 0.331664 0.175509 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.01626 0.05460 -0.02086 -2.03712 Y(1) -0.08063 -0.03626 0.00852 -0.07211 Z(1) 0.01085 0.02896 0.00662 0.01747 X(2) -3.39310 -0.40415 -0.02556 -3.41866 Y(2) -0.05371 0.32255 0.00276 -0.05095 Z(2) -0.01442 -0.00143 0.00107 -0.01335 X(3) -3.26562 0.02541 0.01209 -3.25353 Y(3) 2.42104 -0.00677 -0.00017 2.42088 Z(3) 0.06477 0.00105 -0.00235 0.06242 X(4) -4.06580 0.06199 0.00101 -4.06479 Y(4) 1.21071 -0.27275 -0.00563 1.20508 Z(4) 0.01930 -0.01290 0.00054 0.01985 X(5) -1.89325 0.15993 -0.01847 -1.91172 Y(5) 2.31327 -0.10305 -0.00876 2.30451 Z(5) 0.03251 -0.00625 -0.00261 0.02990 X(6) -6.25155 -0.06029 -0.00851 -6.26006 Y(6) 0.87367 0.00039 0.03727 0.91094 Z(6) 0.03126 -0.00119 0.00083 0.03210 X(7) -6.38162 -0.10713 -0.00440 -6.38603 Y(7) 3.57944 0.07336 0.01335 3.59279 Z(7) 0.15786 0.00728 0.00225 0.16011 X(8) -1.36986 -0.07363 -0.00162 -1.37148 Y(8) -1.25167 -0.03356 -0.01041 -1.26208 Z(8) 0.12078 -0.00688 0.00348 0.12426 X(9) -1.28737 0.00196 -0.00202 -1.28939 Y(9) 1.08758 -0.05385 -0.02864 1.05894 Z(9) -0.00636 0.00404 0.00647 0.00011 X(10) -3.86725 -0.05045 -0.01440 -3.88166 Y(10) 4.56449 -0.08944 0.00599 4.57048 Z(10) 0.17922 -0.00318 0.00051 0.17973 X(11) -5.49475 0.19129 0.00584 -5.48891 Y(11) 2.98484 0.02534 0.00054 2.98538 Z(11) 0.12171 -0.00493 -0.00184 0.11986 X(12) -1.14006 -0.07088 -0.02979 -1.16984 Y(12) 3.10690 0.04994 -0.00152 3.10538 Z(12) 0.04120 -0.00259 -0.00205 0.03915 X(13) -3.99143 0.03103 -0.00957 -4.00101 Y(13) -0.96543 -0.02513 0.00475 -0.96067 Z(13) -0.02059 0.00300 0.00059 -0.02000 X(14) -5.44534 0.12060 0.03498 -5.41036 Y(14) 1.59383 -0.12446 -0.02260 1.57123 Z(14) 0.04814 -0.00316 -0.00221 0.04593 X(15) -4.16981 -0.05546 -0.00418 -4.17399 Y(15) 3.49933 0.23119 0.01155 3.51088 Z(15) 0.13352 0.00308 -0.00256 0.13096 X(16) -0.19745 -0.13298 -0.06025 -0.25769 Y(16) 0.99879 0.07737 0.01487 1.01367 Z(16) -0.07031 0.00953 0.00629 -0.06402 X(17) -1.93354 0.03122 -0.00740 -1.94094 Y(17) -2.09399 0.02910 0.00548 -2.08851 Z(17) 0.05441 0.00212 0.00154 0.05595 X(18) -0.33213 0.06634 0.00552 -0.32662 Y(18) -1.24861 -0.04182 -0.01330 -1.26192 Z(18) 0.07351 -0.01615 -0.02285 0.05066 X(19) 1.94835 0.06332 0.01537 1.96372 Y(19) 0.02914 0.02284 0.00389 0.03303 Z(19) -0.12774 -0.02150 -0.00281 -0.13055 X(20) 3.41916 -0.14332 -0.02681 3.39235 Y(20) 0.05131 -0.03366 -0.02101 0.03030 Z(20) -0.14576 0.01534 0.00521 -0.14055 X(21) 3.28850 0.12546 0.01057 3.29907 Y(21) -2.40915 0.02064 0.02193 -2.38722 Z(21) -0.03539 0.02819 0.00731 -0.02807 X(22) 4.05272 -0.00547 0.00699 4.05970 Y(22) -1.15502 -0.05213 0.00325 -1.15176 Z(22) -0.07841 -0.00338 -0.00486 -0.08327 X(23) 1.88794 0.01401 -0.00137 1.88657 Y(23) -2.30717 -0.07725 0.00287 -2.30430 Z(23) -0.03912 -0.01013 0.00359 -0.03554 X(24) 1.26663 0.00792 0.01131 1.27795 Y(24) -3.21739 0.01611 0.00418 -3.21322 Z(24) -0.04220 0.01932 0.00923 -0.03297 X(25) 3.85104 0.04858 0.01654 3.86758 Y(25) 1.05333 -0.02957 -0.03990 1.01343 Z(25) -0.19225 0.00147 0.00194 -0.19031 X(26) 1.31859 0.00922 0.01500 1.33360 Y(26) 1.10892 0.04864 -0.00513 1.10379 Z(26) -0.19343 0.00861 0.00250 -0.19093 X(27) 1.23729 0.11245 0.01490 1.25218 Y(27) -1.15438 -0.03896 0.00070 -1.15368 Z(27) -0.06123 -0.01168 -0.00670 -0.06793 X(28) 5.44527 0.09672 0.01240 5.45767 Y(28) -1.52053 0.15193 0.00358 -1.51694 Z(28) -0.01025 -0.01801 -0.00350 -0.01375 X(29) 4.24391 -0.22801 -0.03003 4.21388 Y(29) -3.45678 -0.02070 0.01566 -3.44112 Z(29) 0.08059 -0.00485 -0.00456 0.07604 X(30) 5.55181 -0.05024 -0.01063 5.54118 Y(30) -2.88787 0.06496 0.00839 -2.87948 Z(30) 0.09338 -0.01302 -0.00451 0.08887 X(31) 6.22301 0.01264 0.03759 6.26059 Y(31) -0.74650 -0.07722 -0.00789 -0.75439 Z(31) -0.05144 0.01099 0.00439 -0.04705 X(32) 6.46773 0.10248 0.02609 6.49383 Y(32) -3.43318 -0.07455 -0.01992 -3.45310 Z(32) 0.16479 0.01085 0.00414 0.16894 X(33) 3.97267 0.04564 0.01959 3.99226 Y(33) -4.52123 0.05667 0.01998 -4.50125 Z(33) 0.17551 -0.01233 -0.00580 0.16971 ------------------------------------------------------------------------------- ==> 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 -856.98031341 -5.32e-03 4.91e-02 1.08e-02 o 1.14e-01 2.83e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.0371201645 -0.0721115479 0.0174686621 C -3.4186556045 -0.0509531557 -0.0133510949 C -3.2535331885 2.4208762680 0.0624224455 C -4.0647913442 1.2050833655 0.0198451393 C -1.9117169218 2.3045059928 0.0299008957 H -6.2600579579 0.9109439691 0.0320952740 H -6.3860255870 3.5927909348 0.1601120115 N -1.3714785889 -1.2620823427 0.1242604929 N -1.2893858573 1.0589408831 0.0001144665 H -3.8816555899 4.5704822686 0.1797320762 C -5.4889140052 2.9853766402 0.1198605103 H -1.1698426252 3.1053834092 0.0391548568 H -4.0010055004 -0.9606735130 -0.0199972929 C -5.4103591514 1.5712344443 0.0459314840 C -4.1739895958 3.5108759188 0.1309595170 H -0.2576946948 1.0136650783 -0.0640247521 H -1.9409386389 -2.0885096499 0.0559484128 H -0.3266162046 -1.2619180318 0.0506634605 C 1.9637228859 0.0330331192 -0.1305483355 C 3.3923473111 0.0303000388 -0.1405458362 C 3.2990686639 -2.3872247561 -0.0280747738 C 4.0597046883 -1.1517648062 -0.0832664705 C 1.8865744500 -2.3042976119 -0.0355371105 H 1.2779478569 -3.2132180091 -0.0329731379 H 3.8675812291 1.0134332504 -0.1903074562 O 1.3335977462 1.1037913220 -0.1909263955 N 1.2521835347 -1.1536805829 -0.0679333077 C 5.4576666650 -1.5169423196 -0.0137516515 C 4.2138839123 -3.4411229078 0.0760356828 C 5.5411812890 -2.8794782288 0.0888695135 H 6.2605932331 -0.7543938420 -0.0470515209 H 6.4938253307 -3.4530962322 0.1689354948 H 3.9922649639 -4.5012476622 0.1697081088 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.036800477550 -0.070978314233 0.017479867393 C -3.418335917587 -0.049819922025 -0.013339889586 C -3.253213501510 2.422009501686 0.062433650758 C -4.064471657214 1.206216599182 0.019856344556 C -1.911397234815 2.305639226431 0.029912100997 H -6.259738270979 0.912077202775 0.032106479312 H -6.385705900105 3.593924168526 0.160123216779 N -1.371158902005 -1.260949109067 0.124271698134 N -1.289066170375 1.060074116808 0.000125671757 H -3.881335902930 4.571615502262 0.179743281502 C -5.488594318243 2.986509873854 0.119871715600 H -1.169522938304 3.106516642926 0.039166062063 H -4.000685813416 -0.959540279272 -0.019986087657 C -5.410039464508 1.572367677954 0.045942689310 C -4.173669908847 3.512009152472 0.130970722326 H -0.257375007859 1.014798312018 -0.064013546788 H -1.940618951981 -2.087376416194 0.055959618127 H -0.326296517617 -1.260784798123 0.050674665770 C 1.964042572791 0.034166352880 -0.130537130240 C 3.392666998080 0.031433272453 -0.140534630923 C 3.299388350848 -2.386091522411 -0.028063568508 C 4.060024375271 -1.150631572491 -0.083255265184 C 1.886894136940 -2.303164378247 -0.035525905182 H 1.278267543791 -3.212084775404 -0.032961932634 H 3.867900916051 1.014566484119 -0.190296250883 O 1.333917433151 1.104924555653 -0.190915190269 N 1.252503221593 -1.152547349252 -0.067922102428 C 5.457986351963 -1.515809085887 -0.013740446203 C 4.214203599283 -3.439989674159 0.076046888038 C 5.541500975960 -2.878344995079 0.088880718762 H 6.260912920042 -0.753260608285 -0.047040315644 H 6.494145017638 -3.451962998482 0.168946700112 H 3.992584650864 -4.500114428499 0.169719314094 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:17:05 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.036800477550 -0.070978314233 0.017479867393 12.000000000000 C -3.418335917587 -0.049819922025 -0.013339889586 12.000000000000 C -3.253213501510 2.422009501686 0.062433650758 12.000000000000 C -4.064471657214 1.206216599182 0.019856344556 12.000000000000 C -1.911397234815 2.305639226431 0.029912100997 12.000000000000 H -6.259738270979 0.912077202775 0.032106479312 1.007825032230 H -6.385705900105 3.593924168526 0.160123216779 1.007825032230 N -1.371158902005 -1.260949109067 0.124271698134 14.003074004430 N -1.289066170375 1.060074116808 0.000125671757 14.003074004430 H -3.881335902930 4.571615502262 0.179743281502 1.007825032230 C -5.488594318243 2.986509873854 0.119871715600 12.000000000000 H -1.169522938304 3.106516642926 0.039166062063 1.007825032230 H -4.000685813416 -0.959540279272 -0.019986087657 1.007825032230 C -5.410039464508 1.572367677954 0.045942689310 12.000000000000 C -4.173669908847 3.512009152472 0.130970722326 12.000000000000 H -0.257375007859 1.014798312018 -0.064013546788 1.007825032230 H -1.940618951981 -2.087376416194 0.055959618127 1.007825032230 H -0.326296517617 -1.260784798123 0.050674665770 1.007825032230 C 1.964042572791 0.034166352880 -0.130537130240 12.000000000000 C 3.392666998080 0.031433272453 -0.140534630923 12.000000000000 C 3.299388350848 -2.386091522411 -0.028063568508 12.000000000000 C 4.060024375271 -1.150631572491 -0.083255265184 12.000000000000 C 1.886894136940 -2.303164378247 -0.035525905182 12.000000000000 H 1.278267543791 -3.212084775404 -0.032961932634 1.007825032230 H 3.867900916051 1.014566484119 -0.190296250883 1.007825032230 O 1.333917433151 1.104924555653 -0.190915190269 15.994914619570 N 1.252503221593 -1.152547349252 -0.067922102428 14.003074004430 C 5.457986351963 -1.515809085887 -0.013740446203 12.000000000000 C 4.214203599283 -3.439989674159 0.076046888038 12.000000000000 C 5.541500975960 -2.878344995079 0.088880718762 12.000000000000 H 6.260912920042 -0.753260608285 -0.047040315644 1.007825032230 H 6.494145017638 -3.451962998482 0.168946700112 1.007825032230 H 3.992584650864 -4.500114428499 0.169719314094 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04871 B = 0.00422 C = 0.00389 [cm^-1] Rotational constants: A = 1460.20138 B = 126.60525 C = 116.58966 [MHz] Nuclear repulsion = 1349.760809061461259 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681146 Total Blocks = 5021 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.065 GiB; user supplied 45.728 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46825 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 32.0353 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.166 [GiB]. Minimum eigenvalue in the overlap matrix is 3.8326513050E-04. Reciprocal condition number of the overlap matrix is 6.3517314996E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.03559989872292 -8.57036e+02 8.04367e-04 @DF-RKS iter 1: -856.96745172851013 6.81482e-02 3.94187e-04 DIIS/ADIIS @DF-RKS iter 2: -856.48516969595028 4.82282e-01 1.88395e-03 DIIS/ADIIS @DF-RKS iter 3: -856.94475316967282 -4.59583e-01 5.38229e-04 DIIS/ADIIS @DF-RKS iter 4: -856.97582824928941 -3.10751e-02 2.53002e-04 DIIS/ADIIS @DF-RKS iter 5: -856.97996712711029 -4.13888e-03 1.67884e-04 DIIS/ADIIS @DF-RKS iter 6: -856.98345765043734 -3.49052e-03 5.53237e-05 DIIS @DF-RKS iter 7: -856.98377942921627 -3.21779e-04 2.53089e-05 DIIS @DF-RKS iter 8: -856.98381294286219 -3.35136e-05 1.74121e-05 DIIS @DF-RKS iter 9: -856.98384777924855 -3.48364e-05 6.38735e-06 DIIS @DF-RKS iter 10: -856.98385335523869 -5.57599e-06 9.33608e-07 DIIS @DF-RKS iter 11: -856.98385342554650 -7.03078e-08 3.15289e-07 DIIS @DF-RKS iter 12: -856.98385341948574 6.06076e-09 3.39012e-07 DIIS @DF-RKS iter 13: -856.98385343419670 -1.47110e-08 5.64183e-08 DIIS @DF-RKS iter 14: -856.98385343402526 1.71440e-10 6.91790e-08 DIIS @DF-RKS iter 15: -856.98385343458597 -5.60703e-10 8.97733e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999662798 ; deviation = -3.372e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.129773 2A -14.370691 3A -14.332054 4A -14.327997 5A -10.290294 6A -10.269694 7A -10.252392 8A -10.237740 9A -10.217120 10A -10.211736 11A -10.209570 12A -10.206674 13A -10.202971 14A -10.197430 15A -10.187758 16A -10.185926 17A -10.179330 18A -10.178203 19A -10.173928 20A -10.164205 21A -1.050518 22A -0.988698 23A -0.943643 24A -0.896637 25A -0.882127 26A -0.858159 27A -0.790069 28A -0.768514 29A -0.747084 30A -0.745443 31A -0.695351 32A -0.681835 33A -0.646359 34A -0.639906 35A -0.608551 36A -0.590747 37A -0.568496 38A -0.559544 39A -0.541947 40A -0.540389 41A -0.518582 42A -0.501959 43A -0.494097 44A -0.477823 45A -0.469784 46A -0.455570 47A -0.449626 48A -0.443369 49A -0.435977 50A -0.430018 51A -0.428985 52A -0.404406 53A -0.398411 54A -0.389713 55A -0.385010 56A -0.377966 57A -0.365296 58A -0.360056 59A -0.356266 60A -0.337866 61A -0.335097 62A -0.315647 63A -0.293697 64A -0.276576 65A -0.268280 66A -0.248301 67A -0.234093 68A -0.221452 69A -0.155519 Virtual: 70A -0.140806 71A -0.034292 72A -0.031905 73A 0.029806 74A 0.037216 75A 0.057405 76A 0.065062 77A 0.071558 78A 0.081815 79A 0.088891 80A 0.091081 81A 0.092107 82A 0.098180 83A 0.107989 84A 0.119494 85A 0.122388 86A 0.131601 87A 0.148405 88A 0.157782 89A 0.165654 90A 0.172706 91A 0.176972 92A 0.205357 93A 0.221313 94A 0.232027 95A 0.239945 96A 0.251668 97A 0.261161 98A 0.279527 99A 0.282531 100A 0.297394 101A 0.303929 102A 0.309193 103A 0.321591 104A 0.325588 105A 0.353909 106A 0.375511 107A 0.385105 108A 0.392437 109A 0.399492 110A 0.406930 111A 0.418626 112A 0.424605 113A 0.430786 114A 0.435801 115A 0.442601 116A 0.451401 117A 0.462537 118A 0.474397 119A 0.475834 120A 0.483163 121A 0.483516 122A 0.485333 123A 0.493206 124A 0.500203 125A 0.500539 126A 0.503550 127A 0.506557 128A 0.509751 129A 0.514220 130A 0.526465 131A 0.527457 132A 0.540859 133A 0.546400 134A 0.552357 135A 0.556925 136A 0.562648 137A 0.566987 138A 0.581939 139A 0.592774 140A 0.596275 141A 0.600230 142A 0.612875 143A 0.617212 144A 0.621745 145A 0.632245 146A 0.640012 147A 0.641917 148A 0.651032 149A 0.672491 150A 0.679788 151A 0.684350 152A 0.685583 153A 0.695453 154A 0.699973 155A 0.701767 156A 0.705806 157A 0.716153 158A 0.718932 159A 0.723194 160A 0.740200 161A 0.758206 162A 0.777841 163A 0.804250 164A 0.810058 165A 0.824019 166A 0.826378 167A 0.842784 168A 0.846352 169A 0.862924 170A 0.872906 171A 0.886188 172A 0.888548 173A 0.896329 174A 0.904707 175A 0.917654 176A 0.921008 177A 0.925963 178A 0.934214 179A 0.948991 180A 0.955639 181A 0.963276 182A 0.968025 183A 0.990854 184A 1.000764 185A 1.003040 186A 1.011072 187A 1.018100 188A 1.024661 189A 1.030142 190A 1.033320 191A 1.036272 192A 1.044185 193A 1.054534 194A 1.057649 195A 1.064892 196A 1.070781 197A 1.086083 198A 1.112652 199A 1.114308 200A 1.120038 201A 1.144656 202A 1.165500 203A 1.174381 204A 1.180491 205A 1.189872 206A 1.199551 207A 1.222817 208A 1.231864 209A 1.254440 210A 1.261458 211A 1.289068 212A 1.314784 213A 1.320382 214A 1.343444 215A 1.347423 216A 1.362053 217A 1.374842 218A 1.395639 219A 1.400339 220A 1.414822 221A 1.419858 222A 1.426946 223A 1.439609 224A 1.449585 225A 1.463562 226A 1.473716 227A 1.481466 228A 1.499076 229A 1.501519 230A 1.516353 231A 1.519472 232A 1.523630 233A 1.528889 234A 1.541866 235A 1.551144 236A 1.558805 237A 1.565254 238A 1.579274 239A 1.581457 240A 1.598207 241A 1.601540 242A 1.605136 243A 1.623206 244A 1.628297 245A 1.638904 246A 1.645777 247A 1.649664 248A 1.659602 249A 1.679564 250A 1.685257 251A 1.685913 252A 1.691239 253A 1.695811 254A 1.707354 255A 1.714957 256A 1.720184 257A 1.742369 258A 1.748136 259A 1.752691 260A 1.757666 261A 1.786320 262A 1.789536 263A 1.794531 264A 1.801344 265A 1.805481 266A 1.813599 267A 1.820737 268A 1.830637 269A 1.838155 270A 1.866051 271A 1.869560 272A 1.876069 273A 1.879203 274A 1.891362 275A 1.914824 276A 1.917285 277A 1.920725 278A 1.941725 279A 1.958991 280A 1.979432 281A 2.029919 282A 2.036599 283A 2.043025 284A 2.054838 285A 2.058302 286A 2.062432 287A 2.075704 288A 2.090157 289A 2.106428 290A 2.115222 291A 2.134881 292A 2.137408 293A 2.150135 294A 2.156641 295A 2.167119 296A 2.172269 297A 2.194575 298A 2.201515 299A 2.213431 300A 2.237756 301A 2.243904 302A 2.268253 303A 2.278111 304A 2.296327 305A 2.322428 306A 2.378026 307A 2.388172 308A 2.393996 309A 2.410122 310A 2.416520 311A 2.423501 312A 2.441927 313A 2.458980 314A 2.465362 315A 2.475983 316A 2.488047 317A 2.496706 318A 2.519497 319A 2.522740 320A 2.541968 321A 2.551009 322A 2.603896 323A 2.623365 324A 2.629384 325A 2.667594 326A 2.704322 327A 2.739776 328A 2.748817 329A 2.804060 330A 2.810524 331A 2.843184 332A 2.877636 333A 2.905229 334A 2.941149 335A 3.009669 336A 3.047620 337A 3.088396 338A 3.124342 339A 3.208179 340A 3.260992 341A 3.308714 342A 3.419600 343A 3.440664 344A 3.553503 345A 3.628752 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.98385343458597 => Energetics <= Nuclear Repulsion Energy = 1349.7608090614612593 One-Electron Energy = -3840.8390042703558720 Two-Electron Energy = 1732.1123963533357255 DFT Exchange-Correlation Energy = -98.0180545790269662 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9838534345858534 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 : 3.1108062 -2.1714322 0.9393740 Dipole Y : 0.5534047 -1.8765978 -1.3231931 Dipole Z : -0.4411220 0.4696607 0.0285387 Magnitude : 1.6229843 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:20:28 2023 Module time: user time = 201.66 seconds = 3.36 minutes system time = 1.10 seconds = 0.02 minutes total time = 203 seconds = 3.38 minutes Total time: user time = 2954.70 seconds = 49.24 minutes system time = 19.18 seconds = 0.32 minutes total time = 2979 seconds = 49.65 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:20:28 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.036800477550 -0.070978314233 0.017479867393 12.000000000000 C -3.418335917587 -0.049819922025 -0.013339889586 12.000000000000 C -3.253213501510 2.422009501686 0.062433650758 12.000000000000 C -4.064471657214 1.206216599182 0.019856344556 12.000000000000 C -1.911397234815 2.305639226431 0.029912100997 12.000000000000 H -6.259738270979 0.912077202775 0.032106479312 1.007825032230 H -6.385705900105 3.593924168526 0.160123216779 1.007825032230 N -1.371158902005 -1.260949109067 0.124271698134 14.003074004430 N -1.289066170375 1.060074116808 0.000125671757 14.003074004430 H -3.881335902930 4.571615502262 0.179743281502 1.007825032230 C -5.488594318243 2.986509873854 0.119871715600 12.000000000000 H -1.169522938304 3.106516642926 0.039166062063 1.007825032230 H -4.000685813416 -0.959540279272 -0.019986087657 1.007825032230 C -5.410039464508 1.572367677954 0.045942689310 12.000000000000 C -4.173669908847 3.512009152472 0.130970722326 12.000000000000 H -0.257375007859 1.014798312018 -0.064013546788 1.007825032230 H -1.940618951981 -2.087376416194 0.055959618127 1.007825032230 H -0.326296517617 -1.260784798123 0.050674665770 1.007825032230 C 1.964042572791 0.034166352880 -0.130537130240 12.000000000000 C 3.392666998080 0.031433272453 -0.140534630923 12.000000000000 C 3.299388350848 -2.386091522411 -0.028063568508 12.000000000000 C 4.060024375271 -1.150631572491 -0.083255265184 12.000000000000 C 1.886894136940 -2.303164378247 -0.035525905182 12.000000000000 H 1.278267543791 -3.212084775404 -0.032961932634 1.007825032230 H 3.867900916051 1.014566484119 -0.190296250883 1.007825032230 O 1.333917433151 1.104924555653 -0.190915190269 15.994914619570 N 1.252503221593 -1.152547349252 -0.067922102428 14.003074004430 C 5.457986351963 -1.515809085887 -0.013740446203 12.000000000000 C 4.214203599283 -3.439989674159 0.076046888038 12.000000000000 C 5.541500975960 -2.878344995079 0.088880718762 12.000000000000 H 6.260912920042 -0.753260608285 -0.047040315644 1.007825032230 H 6.494145017638 -3.451962998482 0.168946700112 1.007825032230 H 3.992584650864 -4.500114428499 0.169719314094 1.007825032230 Nuclear repulsion = 1349.760809061461032 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681146 Total Blocks = 5021 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.018350817444 0.038738564177 -0.003666800992 2 0.024561355178 -0.032417651317 -0.000554619836 3 0.025127803158 -0.002379110655 -0.000859313783 4 -0.013469449414 0.024898361519 0.001729859601 5 -0.045459480692 0.017337480186 0.000549061465 6 0.006025547118 0.007577643980 0.000417114445 7 0.004452208512 -0.000188565465 -0.000253001179 8 0.012303186194 -0.016474615337 0.001460885299 9 0.034918675790 -0.027300828101 -0.001364259630 10 0.003981569818 0.006413883637 0.000365379778 11 -0.024291563225 -0.000942972860 0.000699555031 12 0.005633267199 -0.005204426903 0.000444854329 13 0.000688683911 0.008019066698 -0.000365711348 14 0.013732245168 -0.013000206579 -0.001135686038 15 0.005362391026 -0.014243406436 0.000231883584 16 -0.008783466585 -0.000648527388 -0.000211684382 17 0.000186625368 0.004708575318 0.000633843400 18 -0.000470544807 0.003057749849 0.001277498352 19 0.012725884559 0.002401115531 0.001076418966 20 -0.020048640042 -0.009110816033 0.000408712292 21 0.002303795856 0.008804516288 -0.000970114898 22 0.002056087247 0.004551721413 -0.001774409673 23 -0.011888688261 0.000930430855 0.001743134266 24 0.001961392509 0.001916067793 -0.002208624361 25 -0.002095922327 0.001716299205 -0.000309028902 26 -0.000719679282 -0.011877755250 0.000018739047 27 -0.001697521956 0.007851676824 0.000971206078 28 -0.014082958075 -0.022675758448 0.002542762886 29 0.002781647563 -0.001142830202 -0.001016423390 30 -0.019571502854 0.010723811451 -0.000798770015 31 0.004889855180 0.012597833198 -0.001118263153 32 0.015098854700 -0.006354383247 0.001157495775 33 0.002008002947 0.001729726158 0.000842111774 *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:21:30 2023 Module time: user time = 61.14 seconds = 1.02 minutes system time = 0.58 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 3015.85 seconds = 50.26 minutes system time = 19.76 seconds = 0.33 minutes total time = 3041 seconds = 50.68 minutes ----------------------------------------- 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 -3.84899507 -0.13412957 0.03303216 6.000000 12.000000 -6.45971869 -0.09414601 -0.02520874 6.000000 12.000000 -6.14768255 4.57693463 0.11798250 6.000000 12.000000 -7.68073828 2.27941902 0.03752305 6.000000 12.000000 -3.61201729 4.35702668 0.05652568 1.000000 1.007825 -11.82919095 1.72357612 0.06067245 1.000000 1.007825 -12.06723527 6.79153239 0.30258903 7.000000 14.003074 -2.59111480 -2.38284847 0.23483947 7.000000 14.003074 -2.43598202 2.00324975 0.00023749 1.000000 1.007825 -7.33466186 8.63910125 0.33966557 6.000000 12.000000 -10.37194008 5.64368573 0.22652471 1.000000 1.007825 -2.21007805 5.87046566 0.07401313 1.000000 1.007825 -7.56020050 -1.81326833 -0.03776823 6.000000 12.000000 -10.22349292 2.97134428 0.08681910 6.000000 12.000000 -7.88709307 6.63673545 0.24749880 1.000000 1.007825 -0.48636828 1.91769088 -0.12096807 1.000000 1.007825 -3.66723833 -3.94456975 0.10574835 1.000000 1.007825 -0.61661105 -2.38253797 0.09576124 6.000000 12.000000 3.71150256 0.06456505 -0.24667943 6.000000 12.000000 6.41121146 0.05940028 -0.26557196 6.000000 12.000000 6.23494036 -4.50905949 -0.05303246 6.000000 12.000000 7.67233413 -2.17437854 -0.15732965 6.000000 12.000000 3.56571315 -4.35234990 -0.06713423 1.000000 1.007825 2.41557557 -6.06996052 -0.06228903 1.000000 1.007825 7.30927341 1.91725279 -0.35960780 8.000000 15.994915 2.52073862 2.08800480 -0.36077742 7.000000 14.003074 2.36688806 -2.17799884 -0.12835417 6.000000 12.000000 10.31409940 -2.86446403 -0.02596568 6.000000 12.000000 7.96369064 -6.50063836 0.14370779 6.000000 12.000000 10.47191917 -5.43928374 0.16796022 1.000000 1.007825 11.83141071 -1.42345625 -0.08889331 1.000000 1.007825 12.27215550 -6.52326466 0.31926299 1.000000 1.007825 7.54489152 -8.50398380 0.32072302 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.848995 -2.036800 Y(1) = -0.134130 -0.070978 Z(1) = 0.033032 0.017480 X(2) = -6.459719 -3.418336 Y(2) = -0.094146 -0.049820 Z(2) = -0.025209 -0.013340 X(3) = -6.147683 -3.253214 Y(3) = 4.576935 2.422010 Z(3) = 0.117983 0.062434 X(4) = -7.680738 -4.064472 Y(4) = 2.279419 1.206217 Z(4) = 0.037523 0.019856 X(5) = -3.612017 -1.911397 Y(5) = 4.357027 2.305639 Z(5) = 0.056526 0.029912 X(6) = -11.829191 -6.259738 Y(6) = 1.723576 0.912077 Z(6) = 0.060672 0.032106 X(7) = -12.067235 -6.385706 Y(7) = 6.791532 3.593924 Z(7) = 0.302589 0.160123 X(8) = -2.591115 -1.371159 Y(8) = -2.382848 -1.260949 Z(8) = 0.234839 0.124272 X(9) = -2.435982 -1.289066 Y(9) = 2.003250 1.060074 Z(9) = 0.000237 0.000126 X(10) = -7.334662 -3.881336 Y(10) = 8.639101 4.571616 Z(10) = 0.339666 0.179743 X(11) = -10.371940 -5.488594 Y(11) = 5.643686 2.986510 Z(11) = 0.226525 0.119872 X(12) = -2.210078 -1.169523 Y(12) = 5.870466 3.106517 Z(12) = 0.074013 0.039166 X(13) = -7.560201 -4.000686 Y(13) = -1.813268 -0.959540 Z(13) = -0.037768 -0.019986 X(14) = -10.223493 -5.410039 Y(14) = 2.971344 1.572368 Z(14) = 0.086819 0.045943 X(15) = -7.887093 -4.173670 Y(15) = 6.636735 3.512009 Z(15) = 0.247499 0.130971 X(16) = -0.486368 -0.257375 Y(16) = 1.917691 1.014798 Z(16) = -0.120968 -0.064014 X(17) = -3.667238 -1.940619 Y(17) = -3.944570 -2.087376 Z(17) = 0.105748 0.055960 X(18) = -0.616611 -0.326297 Y(18) = -2.382538 -1.260785 Z(18) = 0.095761 0.050675 X(19) = 3.711503 1.964043 Y(19) = 0.064565 0.034166 Z(19) = -0.246679 -0.130537 X(20) = 6.411211 3.392667 Y(20) = 0.059400 0.031433 Z(20) = -0.265572 -0.140535 X(21) = 6.234940 3.299388 Y(21) = -4.509059 -2.386092 Z(21) = -0.053032 -0.028064 X(22) = 7.672334 4.060024 Y(22) = -2.174379 -1.150632 Z(22) = -0.157330 -0.083255 X(23) = 3.565713 1.886894 Y(23) = -4.352350 -2.303164 Z(23) = -0.067134 -0.035526 X(24) = 2.415576 1.278268 Y(24) = -6.069961 -3.212085 Z(24) = -0.062289 -0.032962 X(25) = 7.309273 3.867901 Y(25) = 1.917253 1.014566 Z(25) = -0.359608 -0.190296 X(26) = 2.520739 1.333917 Y(26) = 2.088005 1.104925 Z(26) = -0.360777 -0.190915 X(27) = 2.366888 1.252503 Y(27) = -2.177999 -1.152547 Z(27) = -0.128354 -0.067922 X(28) = 10.314099 5.457986 Y(28) = -2.864464 -1.515809 Z(28) = -0.025966 -0.013740 X(29) = 7.963691 4.214204 Y(29) = -6.500638 -3.439990 Z(29) = 0.143708 0.076047 X(30) = 10.471919 5.541501 Y(30) = -5.439284 -2.878345 Z(30) = 0.167960 0.088881 X(31) = 11.831411 6.260913 Y(31) = -1.423456 -0.753261 Z(31) = -0.088893 -0.047040 X(32) = 12.272156 6.494145 Y(32) = -6.523265 -3.451963 Z(32) = 0.319263 0.168947 X(33) = 7.544892 3.992585 Y(33) = -8.503984 -4.500114 Z(33) = 0.320723 0.169719 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.03680 0.15119 -0.02501 -2.06181 Y(1) -0.07098 -0.31916 -0.03403 -0.10500 Z(1) 0.01748 0.03021 0.01167 0.02915 X(2) -3.41834 -0.20235 -0.01855 -3.43689 Y(2) -0.04982 0.26708 0.00261 -0.04721 Z(2) -0.01334 0.00457 0.00101 -0.01233 X(3) -3.25321 -0.20702 -0.01563 -3.26884 Y(3) 2.42201 0.01960 0.01303 2.43504 Z(3) 0.06243 0.00708 -0.00070 0.06174 X(4) -4.06447 0.11097 -0.00173 -4.06620 Y(4) 1.20622 -0.20513 0.00861 1.21482 Z(4) 0.01986 -0.01425 -0.00071 0.01914 X(5) -1.91140 0.37453 0.02211 -1.88929 Y(5) 2.30564 -0.14284 -0.02591 2.27973 Z(5) 0.02991 -0.00452 -0.00201 0.02790 X(6) -6.25974 -0.04964 -0.02184 -6.28158 Y(6) 0.91208 -0.06243 0.02030 0.93238 Z(6) 0.03211 -0.00344 -0.00007 0.03204 X(7) -6.38571 -0.03668 0.00106 -6.38465 Y(7) 3.59392 0.00155 0.00235 3.59628 Z(7) 0.16012 0.00208 0.00183 0.16196 X(8) -1.37116 -0.10136 -0.01335 -1.38451 Y(8) -1.26095 0.13573 0.02332 -1.23762 Z(8) 0.12427 -0.01204 0.00546 0.12973 X(9) -1.28907 -0.28769 -0.04231 -1.33137 Y(9) 1.06007 0.22492 -0.01178 1.04829 Z(9) 0.00013 0.01124 0.00629 0.00642 X(10) -3.88134 -0.03280 -0.01773 -3.89907 Y(10) 4.57162 -0.05284 0.00632 4.57794 Z(10) 0.17974 -0.00301 0.00022 0.17997 X(11) -5.48859 0.20013 0.02508 -5.46351 Y(11) 2.98651 0.00777 0.01539 3.00190 Z(11) 0.11987 -0.00576 -0.00210 0.11777 X(12) -1.16952 -0.04641 -0.02695 -1.19648 Y(12) 3.10652 0.04288 0.01328 3.11979 Z(12) 0.03917 -0.00367 -0.00312 0.03605 X(13) -4.00069 -0.00567 -0.01142 -4.01211 Y(13) -0.95954 -0.06607 -0.00294 -0.96248 Z(13) -0.01999 0.00301 0.00099 -0.01899 X(14) -5.41004 -0.11314 0.00177 -5.40827 Y(14) 1.57237 0.10711 0.00346 1.57583 Z(14) 0.04594 0.00936 -0.00000 0.04594 X(15) -4.17367 -0.04418 -0.00262 -4.17629 Y(15) 3.51201 0.11735 0.00281 3.51482 Z(15) 0.13097 -0.00191 -0.00460 0.12637 X(16) -0.25738 0.07236 -0.03915 -0.29652 Y(16) 1.01480 0.00534 0.01607 1.03087 Z(16) -0.06401 0.00174 0.00834 -0.05568 X(17) -1.94062 -0.00154 -0.01570 -1.95632 Y(17) -2.08738 -0.03879 -0.01102 -2.09840 Z(17) 0.05596 -0.00522 0.00047 0.05643 X(18) -0.32630 0.00388 0.00736 -0.31893 Y(18) -1.26078 -0.02519 -0.01852 -1.27930 Z(18) 0.05067 -0.01052 -0.03029 0.02039 X(19) 1.96404 -0.10485 -0.01283 1.95121 Y(19) 0.03417 -0.01978 0.01254 0.04670 Z(19) -0.13054 -0.00887 -0.00497 -0.13551 X(20) 3.39267 0.16518 0.02063 3.41330 Y(20) 0.03143 0.07506 -0.01264 0.01880 Z(20) -0.14053 -0.00337 0.00427 -0.13627 X(21) 3.29939 -0.01898 0.00982 3.30921 Y(21) -2.38609 -0.07254 0.00302 -2.38307 Z(21) -0.02806 0.00799 0.00862 -0.01944 X(22) 4.06002 -0.01694 0.01362 4.07365 Y(22) -1.15063 -0.03750 0.00298 -1.14765 Z(22) -0.08326 0.01462 -0.00142 -0.08468 X(23) 1.88689 0.09795 0.01149 1.89839 Y(23) -2.30316 -0.00767 0.00106 -2.30210 Z(23) -0.03553 -0.01436 -0.00128 -0.03681 X(24) 1.27827 -0.01616 0.00811 1.28637 Y(24) -3.21208 -0.01579 0.00331 -3.20877 Z(24) -0.03296 0.01820 0.01306 -0.01990 X(25) 3.86790 0.01727 0.02081 3.88871 Y(25) 1.01457 -0.01414 -0.03264 0.98193 Z(25) -0.19030 0.00255 0.00205 -0.18825 X(26) 1.33392 0.00593 0.01597 1.34988 Y(26) 1.10492 0.09786 0.01539 1.12031 Z(26) -0.19092 -0.00015 0.00119 -0.18973 X(27) 1.25250 0.01399 0.01741 1.26991 Y(27) -1.15255 -0.06469 -0.02038 -1.17293 Z(27) -0.06792 -0.00800 -0.00514 -0.07306 X(28) 5.45799 0.11603 0.02258 5.48057 Y(28) -1.51581 0.18682 0.02021 -1.49559 Z(28) -0.01374 -0.02095 -0.00642 -0.02016 X(29) 4.21420 -0.02292 -0.01450 4.19971 Y(29) -3.43999 0.00942 0.02507 -3.41492 Z(29) 0.07605 0.00837 -0.00278 0.07326 X(30) 5.54150 0.16124 0.02316 5.56466 Y(30) -2.87834 -0.08835 -0.00115 -2.87950 Z(30) 0.08888 0.00658 -0.00369 0.08519 X(31) 6.26091 -0.04029 0.03329 6.29420 Y(31) -0.75326 -0.10379 -0.02255 -0.77581 Z(31) -0.04704 0.00921 0.00569 -0.04135 X(32) 6.49415 -0.12440 -0.00399 6.49015 Y(32) -3.45196 0.05235 -0.00756 -3.45952 Z(32) 0.16895 -0.00954 0.00180 0.17075 X(33) 3.99258 -0.01654 0.01127 4.00386 Y(33) -4.50011 -0.01425 0.00574 -4.49437 Z(33) 0.16972 -0.00694 -0.00640 0.16332 ------------------------------------------------------------------------------- ==> 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 -856.98385343 -3.54e-03 4.55e-02 1.19e-02 o 7.99e-02 2.83e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.0618098040 -0.1050049573 0.0291457889 C -3.4368908594 -0.0472120901 -0.0123277149 C -3.2688392308 2.4350432643 0.0617377762 C -4.0662008422 1.2148237534 0.0191436977 C -1.8892891047 2.2797279968 0.0279017019 H -6.2815797506 0.9323774526 0.0320363103 H -6.3846463808 3.5962762867 0.1619571196 N -1.3845082129 -1.2376245208 0.1297346294 N -1.3313735001 1.0482946297 0.0064156453 H -3.8990656328 4.5779367522 0.1799652659 C -5.4635146259 3.0019010623 0.1177677286 H -1.1964777061 3.1197919306 0.0360499181 H -4.0121093908 -0.9624755087 -0.0189942632 C -5.4082729667 1.5758270910 0.0459398070 C -4.1762881328 3.5148226389 0.1263727499 H -0.2965212594 1.0308664939 -0.0556755708 H -1.9563237363 -2.0983952304 0.0564330690 H -0.3189334428 -1.2793026910 0.0203851905 C 1.9512146516 0.0467019367 -0.1355056828 C 3.4132982160 0.0187968614 -0.1362650041 C 3.3092055063 -2.3830686380 -0.0194410111 C 4.0736462656 -1.1476498412 -0.0846788475 C 1.8983887191 -2.3020998096 -0.0368086848 H 1.2863738909 -3.2087714559 -0.0198983717 H 3.8887061093 0.9819308209 -0.1882493389 O 1.3498837025 1.1203130749 -0.1897297534 N 1.2699118850 -1.1729301157 -0.0730638289 C 5.4805663569 -1.4955948563 -0.0201649515 C 4.1997057522 -3.4149233124 0.0732636918 C 5.5646607629 -2.8794975214 0.0851901240 H 6.2942011666 -0.7758066059 -0.0413482712 H 6.4901503794 -3.4595183442 0.1707463692 H 4.0038577413 -4.4943746955 0.1633203031 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.063243485142 -0.107054260066 0.028976421189 C -3.438324540553 -0.049261392853 -0.012497082616 C -3.270272911959 2.432993961623 0.061568408516 C -4.067634523362 1.212774450696 0.018974330001 C -1.890722785854 2.277678694067 0.027732334200 H -6.283013431763 0.930328149923 0.031866942575 H -6.386080061885 3.594226983970 0.161787751931 N -1.385941893997 -1.239673823550 0.129565261742 N -1.332807181206 1.046245326951 0.006246277607 H -3.900499313896 4.575887449481 0.179795898211 C -5.464948306982 2.999851759583 0.117598360876 H -1.197911387176 3.117742627835 0.035880550405 H -4.013543071912 -0.964524811384 -0.019163630902 C -5.409706647812 1.573777788275 0.045770439300 C -4.177721813941 3.512773336193 0.126203382242 H -0.297954940486 1.028817191212 -0.055844938507 H -1.957757417409 -2.100444533132 0.056263701268 H -0.320367123894 -1.281351993716 0.020215822798 C 1.949780970532 0.044652633997 -0.135675050496 C 3.411864534876 0.016747558661 -0.136434371852 C 3.307771825158 -2.385117940744 -0.019610378826 C 4.072212584494 -1.149699143921 -0.084848215222 C 1.896955038009 -2.304149112323 -0.036978052471 H 1.284940209735 -3.210820758619 -0.020067739366 H 3.887272428172 0.979881518223 -0.188418706608 O 1.348450021338 1.118263772154 -0.189899121100 N 1.268478203843 -1.174979418431 -0.073233196606 C 5.479132675772 -1.497644159040 -0.020334319161 C 4.198272071052 -3.416972615129 0.073094324052 C 5.563227081785 -2.881546824136 0.085020756317 H 6.292767485529 -0.777855908654 -0.041517638933 H 6.488716698244 -3.461567646907 0.170577001451 H 4.002424060220 -4.496423998236 0.163150935416 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:21:30 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.063243485142 -0.107054260066 0.028976421189 12.000000000000 C -3.438324540553 -0.049261392853 -0.012497082616 12.000000000000 C -3.270272911959 2.432993961623 0.061568408516 12.000000000000 C -4.067634523362 1.212774450696 0.018974330001 12.000000000000 C -1.890722785854 2.277678694067 0.027732334200 12.000000000000 H -6.283013431763 0.930328149923 0.031866942575 1.007825032230 H -6.386080061885 3.594226983970 0.161787751931 1.007825032230 N -1.385941893997 -1.239673823550 0.129565261742 14.003074004430 N -1.332807181206 1.046245326951 0.006246277607 14.003074004430 H -3.900499313896 4.575887449481 0.179795898211 1.007825032230 C -5.464948306982 2.999851759583 0.117598360876 12.000000000000 H -1.197911387176 3.117742627835 0.035880550405 1.007825032230 H -4.013543071912 -0.964524811384 -0.019163630902 1.007825032230 C -5.409706647812 1.573777788275 0.045770439300 12.000000000000 C -4.177721813941 3.512773336193 0.126203382242 12.000000000000 H -0.297954940486 1.028817191212 -0.055844938507 1.007825032230 H -1.957757417409 -2.100444533132 0.056263701268 1.007825032230 H -0.320367123894 -1.281351993716 0.020215822798 1.007825032230 C 1.949780970532 0.044652633997 -0.135675050496 12.000000000000 C 3.411864534876 0.016747558661 -0.136434371852 12.000000000000 C 3.307771825158 -2.385117940744 -0.019610378826 12.000000000000 C 4.072212584494 -1.149699143921 -0.084848215222 12.000000000000 C 1.896955038009 -2.304149112323 -0.036978052471 12.000000000000 H 1.284940209735 -3.210820758619 -0.020067739366 1.007825032230 H 3.887272428172 0.979881518223 -0.188418706608 1.007825032230 O 1.348450021338 1.118263772154 -0.189899121100 15.994914619570 N 1.268478203843 -1.174979418431 -0.073233196606 14.003074004430 C 5.479132675772 -1.497644159040 -0.020334319161 12.000000000000 C 4.198272071052 -3.416972615129 0.073094324052 12.000000000000 C 5.563227081785 -2.881546824136 0.085020756317 12.000000000000 H 6.292767485529 -0.777855908654 -0.041517638933 1.007825032230 H 6.488716698244 -3.461567646907 0.170577001451 1.007825032230 H 4.002424060220 -4.496423998236 0.163150935416 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04857 B = 0.00421 C = 0.00388 [cm^-1] Rotational constants: A = 1456.13911 B = 126.28128 C = 116.28710 [MHz] Nuclear repulsion = 1349.530266418336623 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681203 Total Blocks = 5006 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.063 GiB; user supplied 45.733 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46830 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 32.1495 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.161 [GiB]. Minimum eigenvalue in the overlap matrix is 4.0044909434E-04. Reciprocal condition number of the overlap matrix is 6.6196078832E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.02515200335893 -8.57025e+02 8.89599e-04 @DF-RKS iter 1: -856.97397807790730 5.11739e-02 3.03415e-04 DIIS/ADIIS @DF-RKS iter 2: -856.50367104966040 4.70307e-01 1.77837e-03 DIIS/ADIIS @DF-RKS iter 3: -856.96526227414313 -4.61591e-01 4.10171e-04 DIIS/ADIIS @DF-RKS iter 4: -856.95040893396219 1.48533e-02 5.02271e-04 DIIS/ADIIS @DF-RKS iter 5: -856.98442175243383 -3.40128e-02 5.78988e-05 DIIS @DF-RKS iter 6: -856.98360503614333 8.16716e-04 9.09037e-05 DIIS @DF-RKS iter 7: -856.98407844320786 -4.73407e-04 6.57010e-05 DIIS @DF-RKS iter 8: -856.98452966960338 -4.51226e-04 3.25341e-05 DIIS @DF-RKS iter 9: -856.98466939802734 -1.39728e-04 9.86248e-06 DIIS @DF-RKS iter 10: -856.98468086890216 -1.14709e-05 4.12624e-06 DIIS @DF-RKS iter 11: -856.98468284456669 -1.97566e-06 1.81633e-06 DIIS @DF-RKS iter 12: -856.98468330421497 -4.59648e-07 3.61049e-07 DIIS @DF-RKS iter 13: -856.98468332152959 -1.73146e-08 8.84818e-08 DIIS @DF-RKS iter 14: -856.98468332249683 -9.67248e-10 2.56366e-08 DIIS @DF-RKS iter 15: -856.98468332249695 -1.13687e-13 2.21533e-08 DIIS @DF-RKS iter 16: -856.98468332256346 -6.65068e-11 4.18752e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9998874937 ; deviation = -1.125e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.139175 2A -14.372844 3A -14.337623 4A -14.334277 5A -10.299218 6A -10.267389 7A -10.255593 8A -10.237158 9A -10.218372 10A -10.212922 11A -10.209540 12A -10.209132 13A -10.205070 14A -10.198113 15A -10.181588 16A -10.180991 17A -10.174647 18A -10.169827 19A -10.165411 20A -10.157849 21A -1.059888 22A -0.996882 23A -0.953218 24A -0.906942 25A -0.883980 26A -0.856373 27A -0.791439 28A -0.768443 29A -0.749283 30A -0.736353 31A -0.696365 32A -0.682279 33A -0.647685 34A -0.639658 35A -0.606546 36A -0.592555 37A -0.572581 38A -0.563714 39A -0.543900 40A -0.538575 41A -0.513711 42A -0.500682 43A -0.495770 44A -0.479743 45A -0.472446 46A -0.456485 47A -0.451496 48A -0.448153 49A -0.437654 50A -0.436550 51A -0.433712 52A -0.406187 53A -0.394431 54A -0.389379 55A -0.386505 56A -0.372965 57A -0.366979 58A -0.356836 59A -0.355251 60A -0.342680 61A -0.334173 62A -0.321307 63A -0.301977 64A -0.279206 65A -0.268531 66A -0.248435 67A -0.238202 68A -0.212011 69A -0.153541 Virtual: 70A -0.138380 71A -0.034856 72A -0.026656 73A 0.026241 74A 0.041187 75A 0.051495 76A 0.060555 77A 0.072231 78A 0.080298 79A 0.089471 80A 0.092072 81A 0.098862 82A 0.100025 83A 0.107947 84A 0.119599 85A 0.121834 86A 0.136413 87A 0.148684 88A 0.156026 89A 0.165910 90A 0.170043 91A 0.173643 92A 0.207857 93A 0.219482 94A 0.229292 95A 0.236473 96A 0.258571 97A 0.259376 98A 0.277435 99A 0.287211 100A 0.293318 101A 0.308175 102A 0.314845 103A 0.318025 104A 0.322483 105A 0.351966 106A 0.373617 107A 0.382838 108A 0.390790 109A 0.398659 110A 0.408958 111A 0.419025 112A 0.425752 113A 0.428339 114A 0.429117 115A 0.444719 116A 0.451827 117A 0.463866 118A 0.473263 119A 0.475745 120A 0.482392 121A 0.484220 122A 0.487591 123A 0.490372 124A 0.499981 125A 0.503890 126A 0.506411 127A 0.507941 128A 0.511192 129A 0.516463 130A 0.525812 131A 0.534835 132A 0.537720 133A 0.546651 134A 0.550161 135A 0.558864 136A 0.562843 137A 0.567059 138A 0.585695 139A 0.593446 140A 0.597768 141A 0.600368 142A 0.613588 143A 0.616023 144A 0.621220 145A 0.634082 146A 0.638904 147A 0.644759 148A 0.655003 149A 0.671424 150A 0.679085 151A 0.682138 152A 0.683329 153A 0.694849 154A 0.702993 155A 0.704823 156A 0.706680 157A 0.719523 158A 0.721535 159A 0.726525 160A 0.731445 161A 0.755906 162A 0.771760 163A 0.810893 164A 0.814231 165A 0.821477 166A 0.830100 167A 0.841279 168A 0.844952 169A 0.865862 170A 0.867544 171A 0.883293 172A 0.887522 173A 0.895818 174A 0.896908 175A 0.920930 176A 0.924543 177A 0.929836 178A 0.938020 179A 0.951186 180A 0.953611 181A 0.964626 182A 0.967129 183A 0.994499 184A 0.996372 185A 1.002924 186A 1.011953 187A 1.019908 188A 1.024458 189A 1.032436 190A 1.035954 191A 1.042490 192A 1.046398 193A 1.054811 194A 1.057014 195A 1.067369 196A 1.070371 197A 1.084894 198A 1.113548 199A 1.117276 200A 1.117837 201A 1.142352 202A 1.160576 203A 1.167740 204A 1.172724 205A 1.189871 206A 1.196609 207A 1.220218 208A 1.231097 209A 1.252308 210A 1.257519 211A 1.289380 212A 1.313518 213A 1.319326 214A 1.333632 215A 1.341080 216A 1.357316 217A 1.369302 218A 1.388712 219A 1.398504 220A 1.412865 221A 1.421422 222A 1.424008 223A 1.444692 224A 1.446697 225A 1.457800 226A 1.475223 227A 1.479553 228A 1.499025 229A 1.502606 230A 1.516787 231A 1.525762 232A 1.530361 233A 1.533250 234A 1.546203 235A 1.555595 236A 1.561750 237A 1.566644 238A 1.571934 239A 1.575987 240A 1.594977 241A 1.599004 242A 1.615412 243A 1.624652 244A 1.630297 245A 1.642276 246A 1.648880 247A 1.654917 248A 1.662058 249A 1.679847 250A 1.683145 251A 1.689568 252A 1.691026 253A 1.696812 254A 1.705465 255A 1.712785 256A 1.719543 257A 1.741832 258A 1.748648 259A 1.752459 260A 1.765354 261A 1.778310 262A 1.783304 263A 1.793632 264A 1.804599 265A 1.811147 266A 1.815273 267A 1.819767 268A 1.827122 269A 1.840750 270A 1.868780 271A 1.878927 272A 1.883602 273A 1.886751 274A 1.893408 275A 1.912242 276A 1.915891 277A 1.925438 278A 1.941575 279A 1.960628 280A 1.976526 281A 2.022129 282A 2.036560 283A 2.042441 284A 2.057491 285A 2.060055 286A 2.065091 287A 2.076369 288A 2.095343 289A 2.103248 290A 2.114918 291A 2.131184 292A 2.135126 293A 2.148200 294A 2.153476 295A 2.159867 296A 2.169498 297A 2.182061 298A 2.205618 299A 2.211251 300A 2.240412 301A 2.248979 302A 2.267566 303A 2.279671 304A 2.297764 305A 2.316940 306A 2.359495 307A 2.390426 308A 2.400429 309A 2.411719 310A 2.415454 311A 2.433715 312A 2.445660 313A 2.466390 314A 2.471854 315A 2.479709 316A 2.486622 317A 2.507614 318A 2.523177 319A 2.526025 320A 2.538107 321A 2.561627 322A 2.602770 323A 2.626488 324A 2.653791 325A 2.683166 326A 2.716002 327A 2.730987 328A 2.751255 329A 2.805419 330A 2.826091 331A 2.841802 332A 2.885945 333A 2.912673 334A 2.958229 335A 3.010545 336A 3.047337 337A 3.054088 338A 3.080177 339A 3.206469 340A 3.261539 341A 3.322937 342A 3.412115 343A 3.443389 344A 3.553685 345A 3.622443 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.98468332256346 => Energetics <= Nuclear Repulsion Energy = 1349.5302664183366232 One-Electron Energy = -3840.2262062602221704 Two-Electron Energy = 1731.7508052357379711 DFT Exchange-Correlation Energy = -98.0395487164156521 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9846833225634555 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 : 3.5059146 -2.2401781 1.2657365 Dipole Y : 0.4312390 -1.9275633 -1.4963243 Dipole Z : -0.4452150 0.4625088 0.0172937 Magnitude : 1.9599424 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:25:03 2023 Module time: user time = 211.03 seconds = 3.52 minutes system time = 1.17 seconds = 0.02 minutes total time = 213 seconds = 3.55 minutes Total time: user time = 3227.13 seconds = 53.79 minutes system time = 20.93 seconds = 0.35 minutes total time = 3254 seconds = 54.23 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:25:03 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.063243485142 -0.107054260066 0.028976421189 12.000000000000 C -3.438324540553 -0.049261392853 -0.012497082616 12.000000000000 C -3.270272911959 2.432993961623 0.061568408516 12.000000000000 C -4.067634523362 1.212774450696 0.018974330001 12.000000000000 C -1.890722785854 2.277678694067 0.027732334200 12.000000000000 H -6.283013431763 0.930328149923 0.031866942575 1.007825032230 H -6.386080061885 3.594226983970 0.161787751931 1.007825032230 N -1.385941893997 -1.239673823550 0.129565261742 14.003074004430 N -1.332807181206 1.046245326951 0.006246277607 14.003074004430 H -3.900499313896 4.575887449481 0.179795898211 1.007825032230 C -5.464948306982 2.999851759583 0.117598360876 12.000000000000 H -1.197911387176 3.117742627835 0.035880550405 1.007825032230 H -4.013543071912 -0.964524811384 -0.019163630902 1.007825032230 C -5.409706647812 1.573777788275 0.045770439300 12.000000000000 C -4.177721813941 3.512773336193 0.126203382242 12.000000000000 H -0.297954940486 1.028817191212 -0.055844938507 1.007825032230 H -1.957757417409 -2.100444533132 0.056263701268 1.007825032230 H -0.320367123894 -1.281351993716 0.020215822798 1.007825032230 C 1.949780970532 0.044652633997 -0.135675050496 12.000000000000 C 3.411864534876 0.016747558661 -0.136434371852 12.000000000000 C 3.307771825158 -2.385117940744 -0.019610378826 12.000000000000 C 4.072212584494 -1.149699143921 -0.084848215222 12.000000000000 C 1.896955038009 -2.304149112323 -0.036978052471 12.000000000000 H 1.284940209735 -3.210820758619 -0.020067739366 1.007825032230 H 3.887272428172 0.979881518223 -0.188418706608 1.007825032230 O 1.348450021338 1.118263772154 -0.189899121100 15.994914619570 N 1.268478203843 -1.174979418431 -0.073233196606 14.003074004430 C 5.479132675772 -1.497644159040 -0.020334319161 12.000000000000 C 4.198272071052 -3.416972615129 0.073094324052 12.000000000000 C 5.563227081785 -2.881546824136 0.085020756317 12.000000000000 H 6.292767485529 -0.777855908654 -0.041517638933 1.007825032230 H 6.488716698244 -3.461567646907 0.170577001451 1.007825032230 H 4.002424060220 -4.496423998236 0.163150935416 1.007825032230 Nuclear repulsion = 1349.530266418336623 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681203 Total Blocks = 5006 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004613655628 -0.009431158493 0.001157064488 2 0.022237753701 -0.021796985272 -0.001286361273 3 -0.021358686613 0.013944090614 0.000989178720 4 -0.009101032117 0.024779838132 0.001310018145 5 0.019660365165 -0.011994285013 -0.001838094430 6 0.000146355137 0.004517184759 0.000265016047 7 -0.003909946365 0.002388958512 0.000161841390 8 -0.004960991140 0.047461813093 0.001991824767 9 -0.000795200976 -0.013775130885 -0.000146395924 10 0.002153842776 0.006475156685 0.000603361362 11 0.012419096378 0.009883467913 0.000554460758 12 -0.002579243775 0.000001379305 0.000811170598 13 0.003686989177 0.006091986900 -0.000253484846 14 0.020387506225 -0.018851658684 -0.001005045782 15 -0.008683805303 -0.029366799821 -0.000791659044 16 -0.003333419344 0.005373840820 -0.000617882899 17 -0.012656883424 -0.014886594173 -0.001517060569 18 0.011023688308 -0.004174210440 -0.000976147581 19 -0.019240568981 0.019537159554 -0.001152105407 20 0.010479616600 -0.016221762859 0.001925620926 21 0.008233061873 -0.006041502715 0.002723892521 22 -0.006098838435 0.012373174589 -0.003322280070 23 -0.017748139304 0.015346480819 -0.000402703885 24 0.000727823183 0.003285703389 -0.001559972845 25 -0.007175352541 -0.010339215062 0.000163705188 26 0.009597827571 -0.012642403741 0.000361833134 27 0.019265030863 -0.021507456188 0.002898015608 28 -0.005056426900 0.014200740555 -0.000459937707 29 -0.028301811425 0.028115784437 -0.004650886369 30 0.008892970287 -0.015114060220 0.001884552990 31 -0.002149783177 0.000152874645 -0.000041307950 32 0.005095245022 -0.000625393954 0.000708397254 33 0.003635125485 -0.007149313556 0.001484170844 *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:26:06 2023 Module time: user time = 62.90 seconds = 1.05 minutes system time = 0.59 seconds = 0.01 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 3290.03 seconds = 54.83 minutes system time = 21.52 seconds = 0.36 minutes total time = 3317 seconds = 55.28 minutes ----------------------------------------- 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 -3.89896512 -0.20230323 0.05475750 6.000000 12.000000 -6.49749171 -0.09309054 -0.02361606 6.000000 12.000000 -6.17992016 4.59769225 0.11634743 6.000000 12.000000 -7.68671523 2.29181156 0.03585629 6.000000 12.000000 -3.57294824 4.30418893 0.05240652 1.000000 1.007825 -11.87317463 1.75806541 0.06021979 1.000000 1.007825 -12.06794233 6.79210463 0.30573454 7.000000 14.003074 -2.61905061 -2.34264401 0.24484286 7.000000 14.003074 -2.51864055 1.97711713 0.01180375 1.000000 1.007825 -7.37087546 8.64717406 0.33976501 6.000000 12.000000 -10.32725559 5.66889824 0.22222869 1.000000 1.007825 -2.26372444 5.89167970 0.06780441 1.000000 1.007825 -7.58449720 -1.82268773 -0.03621401 6.000000 12.000000 -10.22286398 2.97400900 0.08649359 6.000000 12.000000 -7.89475006 6.63817955 0.23848983 1.000000 1.007825 -0.56305324 1.94418272 -0.10553164 1.000000 1.007825 -3.69962534 -3.96926491 0.10632299 1.000000 1.007825 -0.60540612 -2.42140434 0.03820237 6.000000 12.000000 3.68455204 0.08438125 -0.25638869 6.000000 12.000000 6.44748955 0.03164830 -0.25782360 6.000000 12.000000 6.25078284 -4.50721968 -0.03705825 6.000000 12.000000 7.69536651 -2.17261651 -0.16033989 6.000000 12.000000 3.58472549 -4.35421077 -0.06987839 1.000000 1.007825 2.42818508 -6.06757187 -0.03792253 1.000000 1.007825 7.34588026 1.85170770 -0.35605975 8.000000 15.994915 2.54820123 2.11321227 -0.35885733 7.000000 14.003074 2.39707640 -2.22038930 -0.13839068 6.000000 12.000000 10.35406016 -2.83013729 -0.03842629 6.000000 12.000000 7.93358441 -6.45714242 0.13812825 6.000000 12.000000 10.51297556 -5.44533432 0.16066594 1.000000 1.007825 11.89160712 -1.46993463 -0.07845697 1.000000 1.007825 12.26189747 -6.54141482 0.32234382 1.000000 1.007825 7.56348531 -8.49700990 0.30831059 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.898965 -2.063243 Y(1) = -0.202303 -0.107054 Z(1) = 0.054758 0.028976 X(2) = -6.497492 -3.438325 Y(2) = -0.093091 -0.049261 Z(2) = -0.023616 -0.012497 X(3) = -6.179920 -3.270273 Y(3) = 4.597692 2.432994 Z(3) = 0.116347 0.061568 X(4) = -7.686715 -4.067635 Y(4) = 2.291812 1.212774 Z(4) = 0.035856 0.018974 X(5) = -3.572948 -1.890723 Y(5) = 4.304189 2.277679 Z(5) = 0.052407 0.027732 X(6) = -11.873175 -6.283013 Y(6) = 1.758065 0.930328 Z(6) = 0.060220 0.031867 X(7) = -12.067942 -6.386080 Y(7) = 6.792105 3.594227 Z(7) = 0.305735 0.161788 X(8) = -2.619051 -1.385942 Y(8) = -2.342644 -1.239674 Z(8) = 0.244843 0.129565 X(9) = -2.518641 -1.332807 Y(9) = 1.977117 1.046245 Z(9) = 0.011804 0.006246 X(10) = -7.370875 -3.900499 Y(10) = 8.647174 4.575887 Z(10) = 0.339765 0.179796 X(11) = -10.327256 -5.464948 Y(11) = 5.668898 2.999852 Z(11) = 0.222229 0.117598 X(12) = -2.263724 -1.197911 Y(12) = 5.891680 3.117743 Z(12) = 0.067804 0.035881 X(13) = -7.584497 -4.013543 Y(13) = -1.822688 -0.964525 Z(13) = -0.036214 -0.019164 X(14) = -10.222864 -5.409707 Y(14) = 2.974009 1.573778 Z(14) = 0.086494 0.045770 X(15) = -7.894750 -4.177722 Y(15) = 6.638180 3.512773 Z(15) = 0.238490 0.126203 X(16) = -0.563053 -0.297955 Y(16) = 1.944183 1.028817 Z(16) = -0.105532 -0.055845 X(17) = -3.699625 -1.957757 Y(17) = -3.969265 -2.100445 Z(17) = 0.106323 0.056264 X(18) = -0.605406 -0.320367 Y(18) = -2.421404 -1.281352 Z(18) = 0.038202 0.020216 X(19) = 3.684552 1.949781 Y(19) = 0.084381 0.044653 Z(19) = -0.256389 -0.135675 X(20) = 6.447490 3.411865 Y(20) = 0.031648 0.016748 Z(20) = -0.257824 -0.136434 X(21) = 6.250783 3.307772 Y(21) = -4.507220 -2.385118 Z(21) = -0.037058 -0.019610 X(22) = 7.695367 4.072213 Y(22) = -2.172617 -1.149699 Z(22) = -0.160340 -0.084848 X(23) = 3.584725 1.896955 Y(23) = -4.354211 -2.304149 Z(23) = -0.069878 -0.036978 X(24) = 2.428185 1.284940 Y(24) = -6.067572 -3.210821 Z(24) = -0.037923 -0.020068 X(25) = 7.345880 3.887272 Y(25) = 1.851708 0.979882 Z(25) = -0.356060 -0.188419 X(26) = 2.548201 1.348450 Y(26) = 2.113212 1.118264 Z(26) = -0.358857 -0.189899 X(27) = 2.397076 1.268478 Y(27) = -2.220389 -1.174979 Z(27) = -0.138391 -0.073233 X(28) = 10.354060 5.479133 Y(28) = -2.830137 -1.497644 Z(28) = -0.038426 -0.020334 X(29) = 7.933584 4.198272 Y(29) = -6.457142 -3.416973 Z(29) = 0.138128 0.073094 X(30) = 10.512976 5.563227 Y(30) = -5.445334 -2.881547 Z(30) = 0.160666 0.085021 X(31) = 11.891607 6.292767 Y(31) = -1.469935 -0.777856 Z(31) = -0.078457 -0.041518 X(32) = 12.261897 6.488717 Y(32) = -6.541415 -3.461568 Z(32) = 0.322344 0.170577 X(33) = 7.563485 4.002424 Y(33) = -8.497010 -4.496424 Z(33) = 0.308311 0.163151 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.06324 0.03801 -0.00809 -2.07134 Y(1) -0.10705 0.07770 -0.00626 -0.11331 Z(1) 0.02898 -0.00953 0.00200 0.03098 X(2) -3.43832 -0.18321 -0.00834 -3.44666 Y(2) -0.04926 0.17958 0.00346 -0.04580 Z(2) -0.01250 0.01060 0.00045 -0.01205 X(3) -3.27027 0.17597 0.00505 -3.26522 Y(3) 2.43299 -0.11488 -0.00324 2.42976 Z(3) 0.06157 -0.00815 -0.00050 0.06107 X(4) -4.06763 0.07498 -0.00413 -4.07176 Y(4) 1.21277 -0.20415 0.00058 1.21335 Z(4) 0.01897 -0.01079 -0.00041 0.01857 X(5) -1.89072 -0.16198 -0.00134 -1.89207 Y(5) 2.27768 0.09882 0.00065 2.27833 Z(5) 0.02773 0.01514 0.00043 0.02816 X(6) -6.28301 -0.00121 -0.00616 -6.28917 Y(6) 0.93033 -0.03722 0.00036 0.93069 Z(6) 0.03187 -0.00218 -0.00021 0.03166 X(7) -6.38608 0.03221 0.00106 -6.38502 Y(7) 3.59423 -0.01968 -0.00103 3.59320 Z(7) 0.16179 -0.00133 0.00023 0.16202 X(8) -1.38594 0.04087 0.00127 -1.38467 Y(8) -1.23967 -0.39102 -0.01144 -1.25111 Z(8) 0.12957 -0.01641 0.00153 0.13110 X(9) -1.33281 0.00655 -0.00618 -1.33899 Y(9) 1.04625 0.11349 0.00424 1.05049 Z(9) 0.00625 0.00121 0.00074 0.00698 X(10) -3.90050 -0.01774 -0.00384 -3.90434 Y(10) 4.57589 -0.05335 -0.00027 4.57561 Z(10) 0.17980 -0.00497 -0.00020 0.17960 X(11) -5.46495 -0.10232 0.00160 -5.46335 Y(11) 2.99985 -0.08143 0.00102 3.00087 Z(11) 0.11760 -0.00457 -0.00056 0.11703 X(12) -1.19791 0.02125 -0.00388 -1.20179 Y(12) 3.11774 -0.00001 0.00183 3.11957 Z(12) 0.03588 -0.00668 -0.00104 0.03484 X(13) -4.01354 -0.03038 -0.00379 -4.01734 Y(13) -0.96452 -0.05019 -0.00283 -0.96736 Z(13) -0.01916 0.00209 0.00026 -0.01891 X(14) -5.40971 -0.16797 -0.00734 -5.41705 Y(14) 1.57378 0.15531 0.00709 1.58087 Z(14) 0.04577 0.00828 0.00038 0.04615 X(15) -4.17772 0.07154 0.00115 -4.17657 Y(15) 3.51277 0.24194 0.00790 3.52067 Z(15) 0.12620 0.00652 -0.00080 0.12540 X(16) -0.29795 0.02746 -0.00440 -0.30235 Y(16) 1.02882 -0.04427 0.00044 1.02926 Z(16) -0.05584 0.00509 0.00235 -0.05349 X(17) -1.95776 0.10428 -0.00035 -1.95811 Y(17) -2.10044 0.12265 0.00170 -2.09875 Z(17) 0.05626 0.01250 0.00060 0.05686 X(18) -0.32037 -0.09082 -0.00360 -0.32397 Y(18) -1.28135 0.03439 -0.00247 -1.28383 Z(18) 0.02022 0.00804 -0.00729 0.01292 X(19) 1.94978 0.15852 -0.00062 1.94916 Y(19) 0.04465 -0.16096 -0.00407 0.04059 Z(19) -0.13568 0.00949 -0.00060 -0.13627 X(20) 3.41186 -0.08634 0.00739 3.41925 Y(20) 0.01675 0.13365 0.00524 0.02199 Z(20) -0.13643 -0.01586 -0.00008 -0.13652 X(21) 3.30777 -0.06783 0.00695 3.31473 Y(21) -2.38512 0.04977 -0.00120 -2.38632 Z(21) -0.01961 -0.02244 0.00092 -0.01869 X(22) 4.07221 0.05025 0.00214 4.07435 Y(22) -1.14970 -0.10194 -0.00295 -1.15265 Z(22) -0.08485 0.02737 0.00099 -0.08386 X(23) 1.89696 0.14622 0.00638 1.90334 Y(23) -2.30415 -0.12644 -0.00396 -2.30811 Z(23) -0.03698 0.00332 -0.00065 -0.03763 X(24) 1.28494 -0.00600 0.00036 1.28530 Y(24) -3.21082 -0.02707 -0.00164 -3.21246 Z(24) -0.02007 0.01285 0.00329 -0.01678 X(25) 3.88727 0.05912 0.00598 3.89326 Y(25) 0.97988 0.08518 -0.00235 0.97753 Z(25) -0.18842 -0.00135 0.00031 -0.18810 X(26) 1.34845 -0.07907 0.00001 1.34846 Y(26) 1.11826 0.10416 0.00754 1.12580 Z(26) -0.18990 -0.00298 -0.00022 -0.19012 X(27) 1.26848 -0.15872 -0.00285 1.26563 Y(27) -1.17498 0.17719 0.00328 -1.17170 Z(27) -0.07323 -0.02388 -0.00142 -0.07465 X(28) 5.47913 0.04166 0.00518 5.48432 Y(28) -1.49764 -0.11700 -0.00229 -1.49993 Z(28) -0.02033 0.00379 -0.00110 -0.02143 X(29) 4.19827 0.23317 0.00717 4.20544 Y(29) -3.41697 -0.23164 -0.00340 -3.42037 Z(29) 0.07309 0.03832 0.00096 0.07405 X(30) 5.56323 -0.07327 0.00325 5.56647 Y(30) -2.88155 0.12452 0.00347 -2.87808 Z(30) 0.08502 -0.01553 -0.00127 0.08375 X(31) 6.29277 0.01771 0.00757 6.30034 Y(31) -0.77786 -0.00126 -0.00428 -0.78213 Z(31) -0.04152 0.00034 0.00106 -0.04045 X(32) 6.48872 -0.04198 -0.00429 6.48443 Y(32) -3.46157 0.00515 -0.00085 -3.46242 Z(32) 0.17058 -0.00584 -0.00007 0.17051 X(33) 4.00242 -0.02995 0.00019 4.00262 Y(33) -4.49642 0.05890 0.00132 -4.49510 Z(33) 0.16315 -0.01223 -0.00168 0.16147 ------------------------------------------------------------------------------- ==> 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 -856.98468332 -8.30e-04 4.75e-02 1.17e-02 o 2.16e-02 7.07e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.0713374194 -0.1133128414 0.0309809095 C -3.4466647588 -0.0458022804 -0.0120506754 C -3.2652221968 2.4297585752 0.0610688813 C -4.0717598971 1.2133536973 0.0185675624 C -1.8920660536 2.2783308020 0.0281639640 H -6.2891745688 0.9306902481 0.0316601008 H -6.3850247749 3.5932009019 0.1620189702 N -1.3846740869 -1.2511096299 0.1310991959 N -1.3389871032 1.0504898287 0.0069828232 H -3.9043390415 4.5756148510 0.1795966513 C -5.4633512202 3.0008723484 0.1170338174 H -1.2017909017 3.1195720269 0.0348437281 H -4.0173377543 -0.9673582082 -0.0189072267 C -5.4170510366 1.5808723903 0.0461480710 C -4.1765686660 3.5206736387 0.1254031168 H -0.3023540623 1.0292553401 -0.0534928882 H -1.9581066046 -2.0987486369 0.0568641904 H -0.3239699786 -1.2838259986 0.0129241700 C 1.9491619582 0.0405869713 -0.1362736002 C 3.4192515115 0.0219883054 -0.1365160220 C 3.3147263605 -2.3863224218 -0.0186877892 C 4.0743537621 -1.1526499439 -0.0838623140 C 1.9033393305 -2.3081092584 -0.0376255021 H 1.2853022519 -3.2124622487 -0.0167778092 H 3.8932553720 0.9775309697 -0.1881044045 O 1.3484577965 1.1258005638 -0.1901221558 N 1.2656300170 -1.1716960955 -0.0746529685 C 5.4843176714 -1.4999293549 -0.0214315528 C 4.2054386852 -3.4203721483 0.0740524007 C 5.5664739794 -2.8780758818 0.0837517291 H 6.3003362588 -0.7821332768 -0.0404528461 H 6.4844268111 -3.4624197934 0.1705069961 H 4.0026151298 -4.4951019655 0.1614661841 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.071614815780 -0.113618277394 0.030950933513 C -3.446942155196 -0.046107716384 -0.012080651431 C -3.265499593226 2.429453139217 0.061038905261 C -4.072037293504 1.213048261261 0.018537586356 C -1.892343450054 2.278025366055 0.028133987927 H -6.289451965176 0.930384812095 0.031630124782 H -6.385302171304 3.592895465913 0.161988994122 N -1.384951483299 -1.251415065864 0.131069219815 N -1.339264499650 1.050184392718 0.006952847123 H -3.904616437866 4.575309415033 0.179566675241 C -5.463628616589 3.000566912370 0.117003841393 H -1.202068298162 3.119266590866 0.034813752088 H -4.017615150696 -0.967663644217 -0.018937202689 C -5.417328432989 1.580566954273 0.046118094945 C -4.176846062401 3.520368202685 0.125373140770 H -0.302631458671 1.028949904095 -0.053522864284 H -1.958384000985 -2.099054072906 0.056834214389 H -0.324247375046 -1.284131434642 0.012894193947 C 1.948884561799 0.040281535348 -0.136303576222 C 3.418974115091 0.021682869449 -0.136545998080 C 3.314448964071 -2.386627857766 -0.018717765282 C 4.074076365695 -1.152955379872 -0.083892289997 C 1.903061934061 -2.308414694403 -0.037655478090 H 1.285024855509 -3.212767684647 -0.016807785205 H 3.892977975566 0.977225533703 -0.188134380490 O 1.348180400089 1.125495127843 -0.190152131870 N 1.265352620608 -1.172001531469 -0.074682944543 C 5.484040275006 -1.500234790927 -0.021461528838 C 4.205161288788 -3.420677584315 0.074022424713 C 5.566196582984 -2.878381317796 0.083721753088 H 6.300058862395 -0.782438712794 -0.040482822153 H 6.484149414726 -3.462725229352 0.170477020034 H 4.002337733376 -4.495407401535 0.161436208091 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:26:07 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.071614815780 -0.113618277394 0.030950933513 12.000000000000 C -3.446942155196 -0.046107716384 -0.012080651431 12.000000000000 C -3.265499593226 2.429453139217 0.061038905261 12.000000000000 C -4.072037293504 1.213048261261 0.018537586356 12.000000000000 C -1.892343450054 2.278025366055 0.028133987927 12.000000000000 H -6.289451965176 0.930384812095 0.031630124782 1.007825032230 H -6.385302171304 3.592895465913 0.161988994122 1.007825032230 N -1.384951483299 -1.251415065864 0.131069219815 14.003074004430 N -1.339264499650 1.050184392718 0.006952847123 14.003074004430 H -3.904616437866 4.575309415033 0.179566675241 1.007825032230 C -5.463628616589 3.000566912370 0.117003841393 12.000000000000 H -1.202068298162 3.119266590866 0.034813752088 1.007825032230 H -4.017615150696 -0.967663644217 -0.018937202689 1.007825032230 C -5.417328432989 1.580566954273 0.046118094945 12.000000000000 C -4.176846062401 3.520368202685 0.125373140770 12.000000000000 H -0.302631458671 1.028949904095 -0.053522864284 1.007825032230 H -1.958384000985 -2.099054072906 0.056834214389 1.007825032230 H -0.324247375046 -1.284131434642 0.012894193947 1.007825032230 C 1.948884561799 0.040281535348 -0.136303576222 12.000000000000 C 3.418974115091 0.021682869449 -0.136545998080 12.000000000000 C 3.314448964071 -2.386627857766 -0.018717765282 12.000000000000 C 4.074076365695 -1.152955379872 -0.083892289997 12.000000000000 C 1.903061934061 -2.308414694403 -0.037655478090 12.000000000000 H 1.285024855509 -3.212767684647 -0.016807785205 1.007825032230 H 3.892977975566 0.977225533703 -0.188134380490 1.007825032230 O 1.348180400089 1.125495127843 -0.190152131870 15.994914619570 N 1.265352620608 -1.172001531469 -0.074682944543 14.003074004430 C 5.484040275006 -1.500234790927 -0.021461528838 12.000000000000 C 4.205161288788 -3.420677584315 0.074022424713 12.000000000000 C 5.566196582984 -2.878381317796 0.083721753088 12.000000000000 H 6.300058862395 -0.782438712794 -0.040482822153 1.007825032230 H 6.484149414726 -3.462725229352 0.170477020034 1.007825032230 H 4.002337733376 -4.495407401535 0.161436208091 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04837 B = 0.00421 C = 0.00387 [cm^-1] Rotational constants: A = 1450.24335 B = 126.08480 C = 116.08278 [MHz] Nuclear repulsion = 1348.117869691535361 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681241 Total Blocks = 4994 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.062 GiB; user supplied 45.736 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46833 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 32.2134 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.159 [GiB]. Minimum eigenvalue in the overlap matrix is 4.0307221978E-04. Reciprocal condition number of the overlap matrix is 6.6689501909E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.97336964870499 -8.56973e+02 2.48736e-04 @DF-RKS iter 1: -856.98654327200995 -1.31736e-02 1.24862e-04 DIIS/ADIIS @DF-RKS iter 2: -856.95168248484890 3.48608e-02 5.36322e-04 DIIS/ADIIS @DF-RKS iter 3: -856.96675586150695 -1.50734e-02 4.08510e-04 DIIS/ADIIS @DF-RKS iter 4: -856.98798110709072 -2.12252e-02 3.53384e-05 DIIS @DF-RKS iter 5: -856.98713617692533 8.44930e-04 8.17196e-05 DIIS @DF-RKS iter 6: -856.98798232774573 -8.46151e-04 2.33723e-05 DIIS @DF-RKS iter 7: -856.98805807547660 -7.57477e-05 4.80757e-06 DIIS @DF-RKS iter 8: -856.98805771387833 3.61598e-07 5.10568e-06 DIIS @DF-RKS iter 9: -856.98806053219585 -2.81832e-06 2.49773e-06 DIIS @DF-RKS iter 10: -856.98806136649455 -8.34299e-07 7.08033e-07 DIIS @DF-RKS iter 11: -856.98806142603439 -5.95398e-08 2.85320e-07 DIIS @DF-RKS iter 12: -856.98806143708862 -1.10542e-08 5.50390e-08 DIIS @DF-RKS iter 13: -856.98806143747561 -3.86990e-10 1.00020e-08 DIIS @DF-RKS iter 14: -856.98806143748720 -1.15961e-11 4.36773e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9998955534 ; deviation = -1.044e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.137412 2A -14.372710 3A -14.338347 4A -14.333953 5A -10.298830 6A -10.268519 7A -10.256626 8A -10.236308 9A -10.218374 10A -10.213238 11A -10.209991 12A -10.208776 13A -10.205174 14A -10.198844 15A -10.182550 16A -10.181941 17A -10.174746 18A -10.169731 19A -10.165980 20A -10.158786 21A -1.053554 22A -0.994476 23A -0.950433 24A -0.906544 25A -0.884503 26A -0.855338 27A -0.790168 28A -0.769306 29A -0.750406 30A -0.736956 31A -0.695852 32A -0.682069 33A -0.647963 34A -0.638829 35A -0.606295 36A -0.592227 37A -0.571827 38A -0.563753 39A -0.542976 40A -0.539231 41A -0.513145 42A -0.499940 43A -0.495581 44A -0.480780 45A -0.473903 46A -0.456853 47A -0.450508 48A -0.445749 49A -0.437055 50A -0.435471 51A -0.432524 52A -0.405580 53A -0.395588 54A -0.388560 55A -0.386330 56A -0.372313 57A -0.368129 58A -0.359032 59A -0.354420 60A -0.340298 61A -0.333899 62A -0.321762 63A -0.300761 64A -0.278436 65A -0.268539 66A -0.248970 67A -0.238865 68A -0.212482 69A -0.153838 Virtual: 70A -0.138746 71A -0.036447 72A -0.025426 73A 0.025968 74A 0.038909 75A 0.052653 76A 0.060187 77A 0.072237 78A 0.080163 79A 0.089978 80A 0.092191 81A 0.098371 82A 0.099941 83A 0.108391 84A 0.120233 85A 0.122311 86A 0.136715 87A 0.148434 88A 0.154491 89A 0.166078 90A 0.169679 91A 0.173507 92A 0.207173 93A 0.218878 94A 0.228564 95A 0.237481 96A 0.256349 97A 0.257572 98A 0.276740 99A 0.286025 100A 0.294781 101A 0.305840 102A 0.314590 103A 0.318549 104A 0.322336 105A 0.351503 106A 0.373571 107A 0.382563 108A 0.390718 109A 0.398016 110A 0.407046 111A 0.417630 112A 0.425909 113A 0.429002 114A 0.429721 115A 0.445102 116A 0.451733 117A 0.463579 118A 0.473118 119A 0.475656 120A 0.482323 121A 0.484551 122A 0.487108 123A 0.490601 124A 0.499463 125A 0.503355 126A 0.505856 127A 0.508018 128A 0.511139 129A 0.516586 130A 0.525249 131A 0.532665 132A 0.538326 133A 0.545412 134A 0.550337 135A 0.558393 136A 0.563158 137A 0.566965 138A 0.585917 139A 0.593607 140A 0.597239 141A 0.599058 142A 0.613894 143A 0.616015 144A 0.620697 145A 0.632164 146A 0.638354 147A 0.644477 148A 0.654600 149A 0.670702 150A 0.679633 151A 0.682199 152A 0.684127 153A 0.696138 154A 0.702932 155A 0.704692 156A 0.706164 157A 0.719265 158A 0.720716 159A 0.726889 160A 0.732225 161A 0.755780 162A 0.772416 163A 0.809931 164A 0.814255 165A 0.822478 166A 0.831553 167A 0.840316 168A 0.843926 169A 0.866246 170A 0.866807 171A 0.883534 172A 0.886440 173A 0.895858 174A 0.896444 175A 0.920435 176A 0.924422 177A 0.928792 178A 0.936341 179A 0.950832 180A 0.951894 181A 0.964596 182A 0.966836 183A 0.993809 184A 0.996853 185A 1.003272 186A 1.011906 187A 1.019827 188A 1.025140 189A 1.032657 190A 1.036053 191A 1.042541 192A 1.044933 193A 1.054050 194A 1.055585 195A 1.065805 196A 1.068514 197A 1.082667 198A 1.113357 199A 1.114838 200A 1.117163 201A 1.141210 202A 1.160379 203A 1.167311 204A 1.173812 205A 1.190161 206A 1.196618 207A 1.219441 208A 1.229525 209A 1.250068 210A 1.255572 211A 1.289205 212A 1.314125 213A 1.319609 214A 1.332579 215A 1.341744 216A 1.357480 217A 1.368429 218A 1.387953 219A 1.398041 220A 1.412613 221A 1.420540 222A 1.423991 223A 1.444203 224A 1.446514 225A 1.458242 226A 1.474781 227A 1.479213 228A 1.499257 229A 1.501489 230A 1.516617 231A 1.524633 232A 1.529390 233A 1.533590 234A 1.546627 235A 1.552677 236A 1.562340 237A 1.567338 238A 1.571017 239A 1.575317 240A 1.595432 241A 1.598256 242A 1.614448 243A 1.624384 244A 1.628762 245A 1.642404 246A 1.647887 247A 1.653454 248A 1.663396 249A 1.680365 250A 1.683920 251A 1.689407 252A 1.690506 253A 1.696602 254A 1.704771 255A 1.712322 256A 1.717868 257A 1.742607 258A 1.749137 259A 1.752331 260A 1.763451 261A 1.777031 262A 1.783425 263A 1.796145 264A 1.803549 265A 1.810765 266A 1.815818 267A 1.819139 268A 1.825854 269A 1.839042 270A 1.867881 271A 1.877134 272A 1.884835 273A 1.884882 274A 1.894679 275A 1.910428 276A 1.914956 277A 1.925398 278A 1.942051 279A 1.961861 280A 1.976753 281A 2.022543 282A 2.036295 283A 2.041538 284A 2.057984 285A 2.061351 286A 2.065067 287A 2.077813 288A 2.095086 289A 2.102466 290A 2.114922 291A 2.131345 292A 2.133901 293A 2.146159 294A 2.152936 295A 2.160475 296A 2.171527 297A 2.182435 298A 2.205760 299A 2.212547 300A 2.238640 301A 2.248357 302A 2.268924 303A 2.278168 304A 2.298252 305A 2.317527 306A 2.359645 307A 2.387573 308A 2.398520 309A 2.412926 310A 2.416877 311A 2.440161 312A 2.445708 313A 2.465093 314A 2.470477 315A 2.481773 316A 2.486323 317A 2.505562 318A 2.521711 319A 2.522651 320A 2.536080 321A 2.561030 322A 2.602643 323A 2.625421 324A 2.648110 325A 2.682130 326A 2.710532 327A 2.726443 328A 2.754042 329A 2.802732 330A 2.820282 331A 2.836658 332A 2.883822 333A 2.914198 334A 2.961598 335A 3.010060 336A 3.044598 337A 3.052268 338A 3.080530 339A 3.214267 340A 3.264826 341A 3.307883 342A 3.402579 343A 3.427908 344A 3.544771 345A 3.616122 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.98806143748720 => Energetics <= Nuclear Repulsion Energy = 1348.1178696915353612 One-Electron Energy = -3837.4469585905562781 Two-Electron Energy = 1730.3689974035194155 DFT Exchange-Correlation Energy = -98.0279699419857025 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9880614374872039 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 : 3.5204812 -2.2577434 1.2627378 Dipole Y : 0.4338362 -1.9406866 -1.5068504 Dipole Z : -0.4429350 0.4599087 0.0169737 Magnitude : 1.9660603 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:29:18 2023 Module time: user time = 190.10 seconds = 3.17 minutes system time = 1.05 seconds = 0.02 minutes total time = 191 seconds = 3.18 minutes Total time: user time = 3480.39 seconds = 58.01 minutes system time = 22.57 seconds = 0.38 minutes total time = 3509 seconds = 58.48 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:29:18 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.071614815780 -0.113618277394 0.030950933513 12.000000000000 C -3.446942155196 -0.046107716384 -0.012080651431 12.000000000000 C -3.265499593226 2.429453139217 0.061038905261 12.000000000000 C -4.072037293504 1.213048261261 0.018537586356 12.000000000000 C -1.892343450054 2.278025366055 0.028133987927 12.000000000000 H -6.289451965176 0.930384812095 0.031630124782 1.007825032230 H -6.385302171304 3.592895465913 0.161988994122 1.007825032230 N -1.384951483299 -1.251415065864 0.131069219815 14.003074004430 N -1.339264499650 1.050184392718 0.006952847123 14.003074004430 H -3.904616437866 4.575309415033 0.179566675241 1.007825032230 C -5.463628616589 3.000566912370 0.117003841393 12.000000000000 H -1.202068298162 3.119266590866 0.034813752088 1.007825032230 H -4.017615150696 -0.967663644217 -0.018937202689 1.007825032230 C -5.417328432989 1.580566954273 0.046118094945 12.000000000000 C -4.176846062401 3.520368202685 0.125373140770 12.000000000000 H -0.302631458671 1.028949904095 -0.053522864284 1.007825032230 H -1.958384000985 -2.099054072906 0.056834214389 1.007825032230 H -0.324247375046 -1.284131434642 0.012894193947 1.007825032230 C 1.948884561799 0.040281535348 -0.136303576222 12.000000000000 C 3.418974115091 0.021682869449 -0.136545998080 12.000000000000 C 3.314448964071 -2.386627857766 -0.018717765282 12.000000000000 C 4.074076365695 -1.152955379872 -0.083892289997 12.000000000000 C 1.903061934061 -2.308414694403 -0.037655478090 12.000000000000 H 1.285024855509 -3.212767684647 -0.016807785205 1.007825032230 H 3.892977975566 0.977225533703 -0.188134380490 1.007825032230 O 1.348180400089 1.125495127843 -0.190152131870 15.994914619570 N 1.265352620608 -1.172001531469 -0.074682944543 14.003074004430 C 5.484040275006 -1.500234790927 -0.021461528838 12.000000000000 C 4.205161288788 -3.420677584315 0.074022424713 12.000000000000 C 5.566196582984 -2.878381317796 0.083721753088 12.000000000000 H 6.300058862395 -0.782438712794 -0.040482822153 1.007825032230 H 6.484149414726 -3.462725229352 0.170477020034 1.007825032230 H 4.002337733376 -4.495407401535 0.161436208091 1.007825032230 Nuclear repulsion = 1348.117869691535361 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681241 Total Blocks = 4994 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.012356014997 -0.012040857790 0.001101297423 2 0.019510595530 -0.013851959268 -0.001495650184 3 -0.008172718066 0.006380469814 0.000547265529 4 -0.007257632043 0.019954865273 0.000946820024 5 0.017291933364 -0.012540267824 -0.001598123601 6 -0.001161473333 0.002444948579 0.000174438827 7 -0.003562863361 0.001693399488 0.000161554417 8 0.000616121201 0.030838268622 0.001971890158 9 -0.002734268181 -0.001834948190 -0.000393065719 10 0.000484619291 0.000917472914 0.000366084415 11 0.012889397530 0.005050016167 0.000261500384 12 -0.003102622422 -0.000241759011 0.000754725864 13 0.003721834043 0.004019000477 -0.000228871681 14 0.016035416935 -0.013088370965 -0.000564868170 15 -0.009852429177 -0.015086138904 -0.000177279380 16 -0.002649896882 0.005059590605 -0.000557910360 17 -0.009411988729 -0.007571516860 -0.000913801156 18 0.009111022898 -0.003318622945 -0.001048598772 19 -0.017812078101 0.005594927600 -0.000564960461 20 0.016486821618 -0.003783723428 0.001322743694 21 0.012080835197 -0.004604152639 0.002667373616 22 -0.007778565648 0.005168842221 -0.002716665162 23 -0.011804983400 0.007163455396 -0.000622421178 24 -0.000558845411 0.002437135215 -0.001314968719 25 -0.009228569359 -0.015140040857 0.000439295830 26 0.004367107511 -0.001558209022 -0.000207923194 27 0.011671696507 -0.011406711849 0.002841256597 28 -0.003381285013 0.009833494440 -0.000406032489 29 -0.026744216074 0.023386776865 -0.003952910096 30 0.009474720061 -0.009234523259 0.001329137997 31 -0.001648200173 0.000138381600 0.000066020343 32 0.002246109994 0.000171889374 0.000606854136 33 0.003096878107 -0.004931393586 0.001179466505 *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:30:22 2023 Module time: user time = 63.59 seconds = 1.06 minutes system time = 0.56 seconds = 0.01 minutes total time = 64 seconds = 1.07 minutes Total time: user time = 3543.98 seconds = 59.07 minutes system time = 23.13 seconds = 0.39 minutes total time = 3573 seconds = 59.55 minutes ----------------------------------------- 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 -3.91478464 -0.21470743 0.05848879 6.000000 12.000000 -6.51377664 -0.08713096 -0.02282912 6.000000 12.000000 -6.17089989 4.59100107 0.11534681 6.000000 12.000000 -7.69503526 2.29232899 0.03503096 6.000000 12.000000 -3.57601086 4.30484405 0.05316553 1.000000 1.007825 -11.88534169 1.75817249 0.05977227 1.000000 1.007825 -12.06647233 6.78958843 0.30611483 7.000000 14.003074 -2.61717900 -2.36483174 0.24768493 7.000000 14.003074 -2.53084311 1.98456088 0.01313898 1.000000 1.007825 -7.37865569 8.64608173 0.33933184 6.000000 12.000000 -10.32476174 5.67024969 0.22110522 1.000000 1.007825 -2.27157987 5.89455957 0.06578846 1.000000 1.007825 -7.59219231 -1.82861927 -0.03578613 6.000000 12.000000 -10.23726707 2.98683867 0.08715057 6.000000 12.000000 -7.89309513 6.65253176 0.23692090 1.000000 1.007825 -0.57189057 1.94443352 -0.10114355 1.000000 1.007825 -3.70080941 -3.96663732 0.10740110 1.000000 1.007825 -0.61273874 -2.42665672 0.02436650 6.000000 12.000000 3.68285807 0.07612107 -0.25757643 6.000000 12.000000 6.46092471 0.04097468 -0.25803454 6.000000 12.000000 6.26340080 -4.51007301 -0.03537145 6.000000 12.000000 7.69888855 -2.17876990 -0.15853345 6.000000 12.000000 3.59626586 -4.36227156 -0.07115854 1.000000 1.007825 2.42834504 -6.07125103 -0.03176211 1.000000 1.007825 7.35666219 1.84668862 -0.35552245 8.000000 15.994915 2.54769172 2.12687755 -0.35933545 7.000000 14.003074 2.39116991 -2.21476191 -0.14113031 6.000000 12.000000 10.36333418 -2.83503288 -0.04055641 6.000000 12.000000 7.94660315 -6.46414380 0.13988211 6.000000 12.000000 10.51858710 -5.43935238 0.15821118 1.000000 1.007825 11.90538582 -1.47859488 -0.07650145 1.000000 1.007825 12.25326655 -6.54360233 0.32215488 1.000000 1.007825 7.56332218 -8.49508881 0.30507022 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.914785 -2.071615 Y(1) = -0.214707 -0.113618 Z(1) = 0.058489 0.030951 X(2) = -6.513777 -3.446942 Y(2) = -0.087131 -0.046108 Z(2) = -0.022829 -0.012081 X(3) = -6.170900 -3.265500 Y(3) = 4.591001 2.429453 Z(3) = 0.115347 0.061039 X(4) = -7.695035 -4.072037 Y(4) = 2.292329 1.213048 Z(4) = 0.035031 0.018538 X(5) = -3.576011 -1.892343 Y(5) = 4.304844 2.278025 Z(5) = 0.053166 0.028134 X(6) = -11.885342 -6.289452 Y(6) = 1.758172 0.930385 Z(6) = 0.059772 0.031630 X(7) = -12.066472 -6.385302 Y(7) = 6.789588 3.592895 Z(7) = 0.306115 0.161989 X(8) = -2.617179 -1.384951 Y(8) = -2.364832 -1.251415 Z(8) = 0.247685 0.131069 X(9) = -2.530843 -1.339264 Y(9) = 1.984561 1.050184 Z(9) = 0.013139 0.006953 X(10) = -7.378656 -3.904616 Y(10) = 8.646082 4.575309 Z(10) = 0.339332 0.179567 X(11) = -10.324762 -5.463629 Y(11) = 5.670250 3.000567 Z(11) = 0.221105 0.117004 X(12) = -2.271580 -1.202068 Y(12) = 5.894560 3.119267 Z(12) = 0.065788 0.034814 X(13) = -7.592192 -4.017615 Y(13) = -1.828619 -0.967664 Z(13) = -0.035786 -0.018937 X(14) = -10.237267 -5.417328 Y(14) = 2.986839 1.580567 Z(14) = 0.087151 0.046118 X(15) = -7.893095 -4.176846 Y(15) = 6.652532 3.520368 Z(15) = 0.236921 0.125373 X(16) = -0.571891 -0.302631 Y(16) = 1.944434 1.028950 Z(16) = -0.101144 -0.053523 X(17) = -3.700809 -1.958384 Y(17) = -3.966637 -2.099054 Z(17) = 0.107401 0.056834 X(18) = -0.612739 -0.324247 Y(18) = -2.426657 -1.284131 Z(18) = 0.024366 0.012894 X(19) = 3.682858 1.948885 Y(19) = 0.076121 0.040282 Z(19) = -0.257576 -0.136304 X(20) = 6.460925 3.418974 Y(20) = 0.040975 0.021683 Z(20) = -0.258035 -0.136546 X(21) = 6.263401 3.314449 Y(21) = -4.510073 -2.386628 Z(21) = -0.035371 -0.018718 X(22) = 7.698889 4.074076 Y(22) = -2.178770 -1.152955 Z(22) = -0.158533 -0.083892 X(23) = 3.596266 1.903062 Y(23) = -4.362272 -2.308415 Z(23) = -0.071159 -0.037655 X(24) = 2.428345 1.285025 Y(24) = -6.071251 -3.212768 Z(24) = -0.031762 -0.016808 X(25) = 7.356662 3.892978 Y(25) = 1.846689 0.977226 Z(25) = -0.355522 -0.188134 X(26) = 2.547692 1.348180 Y(26) = 2.126878 1.125495 Z(26) = -0.359335 -0.190152 X(27) = 2.391170 1.265353 Y(27) = -2.214762 -1.172002 Z(27) = -0.141130 -0.074683 X(28) = 10.363334 5.484040 Y(28) = -2.835033 -1.500235 Z(28) = -0.040556 -0.021462 X(29) = 7.946603 4.205161 Y(29) = -6.464144 -3.420678 Z(29) = 0.139882 0.074022 X(30) = 10.518587 5.566197 Y(30) = -5.439352 -2.878381 Z(30) = 0.158211 0.083722 X(31) = 11.905386 6.300059 Y(31) = -1.478595 -0.782439 Z(31) = -0.076501 -0.040483 X(32) = 12.253267 6.484149 Y(32) = -6.543602 -3.462725 Z(32) = 0.322155 0.170477 X(33) = 7.563322 4.002338 Y(33) = -8.495089 -4.495407 Z(33) = 0.305070 0.161436 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.07161 0.10180 0.00651 -2.06511 Y(1) -0.11362 0.09920 -0.01329 -0.12691 Z(1) 0.03095 -0.00907 0.00465 0.03560 X(2) -3.44694 -0.16074 -0.04522 -3.49217 Y(2) -0.04611 0.11412 0.01036 -0.03575 Z(2) -0.01208 0.01232 0.00280 -0.00929 X(3) -3.26550 0.06733 -0.01079 -3.27629 Y(3) 2.42945 -0.05257 -0.00448 2.42497 Z(3) 0.06104 -0.00451 -0.00092 0.06011 X(4) -4.07204 0.05979 -0.02289 -4.09493 Y(4) 1.21305 -0.16440 -0.00290 1.21015 Z(4) 0.01854 -0.00780 -0.00126 0.01728 X(5) -1.89234 -0.14246 0.00135 -1.89099 Y(5) 2.27803 0.10332 0.01833 2.29635 Z(5) 0.02813 0.01317 0.00242 0.03055 X(6) -6.28945 0.00957 -0.01655 -6.30600 Y(6) 0.93038 -0.02014 -0.00379 0.92659 Z(6) 0.03163 -0.00144 -0.00086 0.03077 X(7) -6.38530 0.02935 -0.00136 -6.38667 Y(7) 3.59290 -0.01395 -0.00088 3.59201 Z(7) 0.16199 -0.00133 0.00037 0.16236 X(8) -1.38495 -0.00508 -0.00685 -1.39180 Y(8) -1.25142 -0.25407 -0.02545 -1.27686 Z(8) 0.13107 -0.01625 0.00378 0.13485 X(9) -1.33926 0.02253 -0.00688 -1.34614 Y(9) 1.05018 0.01512 0.00129 1.05147 Z(9) 0.00695 0.00324 0.00153 0.00848 X(10) -3.90462 -0.00399 -0.00552 -3.91014 Y(10) 4.57531 -0.00756 0.01110 4.58641 Z(10) 0.17957 -0.00302 -0.00059 0.17898 X(11) -5.46363 -0.10619 -0.00203 -5.46566 Y(11) 3.00057 -0.04161 0.00788 3.00845 Z(11) 0.11700 -0.00215 -0.00122 0.11578 X(12) -1.20207 0.02556 -0.00720 -1.20927 Y(12) 3.11927 0.00199 0.00082 3.12009 Z(12) 0.03481 -0.00622 -0.00369 0.03112 X(13) -4.01762 -0.03066 -0.01375 -4.03137 Y(13) -0.96766 -0.03311 -0.00965 -0.97732 Z(13) -0.01894 0.00189 0.00079 -0.01814 X(14) -5.41733 -0.13211 -0.02520 -5.44253 Y(14) 1.58057 0.10783 0.01612 1.59668 Z(14) 0.04612 0.00465 0.00054 0.04666 X(15) -4.17685 0.08117 0.00945 -4.16740 Y(15) 3.52037 0.12429 0.00409 3.52445 Z(15) 0.12537 0.00146 -0.00331 0.12206 X(16) -0.30263 0.02183 -0.00333 -0.30596 Y(16) 1.02895 -0.04168 -0.00642 1.02253 Z(16) -0.05352 0.00460 0.00736 -0.04616 X(17) -1.95838 0.07754 -0.00054 -1.95892 Y(17) -2.09905 0.06238 -0.00589 -2.10495 Z(17) 0.05683 0.00753 0.00102 0.05786 X(18) -0.32425 -0.07506 -0.01914 -0.34338 Y(18) -1.28413 0.02734 -0.00541 -1.28954 Z(18) 0.01289 0.00864 -0.02002 -0.00712 X(19) 1.94888 0.14675 0.00226 1.95114 Y(19) 0.04028 -0.04610 0.01353 0.05381 Z(19) -0.13630 0.00465 -0.00244 -0.13875 X(20) 3.41897 -0.13583 0.00311 3.42209 Y(20) 0.02168 0.03117 -0.00084 0.02084 Z(20) -0.13655 -0.01090 -0.00114 -0.13769 X(21) 3.31445 -0.09953 0.01870 3.33315 Y(21) -2.38663 0.03793 -0.01348 -2.40011 Z(21) -0.01872 -0.02198 -0.00005 -0.01877 X(22) 4.07408 0.06409 0.00428 4.07836 Y(22) -1.15296 -0.04258 0.00497 -1.14798 Z(22) -0.08389 0.02238 0.00427 -0.07963 X(23) 1.90306 0.09726 0.01420 1.91726 Y(23) -2.30841 -0.05902 0.00553 -2.30289 Z(23) -0.03766 0.00513 -0.00190 -0.03956 X(24) 1.28502 0.00460 -0.00045 1.28457 Y(24) -3.21277 -0.02008 -0.01087 -3.22363 Z(24) -0.01681 0.01083 0.00954 -0.00727 X(25) 3.89298 0.07603 0.02743 3.92041 Y(25) 0.97723 0.12473 0.02153 0.99875 Z(25) -0.18813 -0.00362 -0.00043 -0.18856 X(26) 1.34818 -0.03598 0.00834 1.35652 Y(26) 1.12550 0.01284 -0.00584 1.11966 Z(26) -0.19015 0.00171 0.00029 -0.18986 X(27) 1.26535 -0.09616 0.00074 1.26609 Y(27) -1.17200 0.09398 -0.00038 -1.17238 Z(27) -0.07468 -0.02341 -0.00555 -0.08024 X(28) 5.48404 0.02786 0.01266 5.49670 Y(28) -1.50023 -0.08102 -0.00417 -1.50440 Z(28) -0.02146 0.00335 -0.00280 -0.02426 X(29) 4.20516 0.22034 0.03803 4.24319 Y(29) -3.42068 -0.19268 -0.02320 -3.44388 Z(29) 0.07402 0.03257 0.00499 0.07901 X(30) 5.56620 -0.07806 0.00145 5.56764 Y(30) -2.87838 0.07608 -0.00362 -2.88201 Z(30) 0.08372 -0.01095 -0.00272 0.08100 X(31) 6.30006 0.01358 0.01946 6.31952 Y(31) -0.78244 -0.00114 -0.01100 -0.79344 Z(31) -0.04048 -0.00054 0.00207 -0.03841 X(32) 6.48415 -0.01851 -0.01039 6.47376 Y(32) -3.46273 -0.00142 -0.00357 -3.46629 Z(32) 0.17048 -0.00500 -0.00117 0.16930 X(33) 4.00234 -0.02551 -0.00305 3.99928 Y(33) -4.49541 0.04063 -0.00073 -4.49613 Z(33) 0.16144 -0.00972 -0.00473 0.15671 ------------------------------------------------------------------------------- ==> 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 -856.98806144 -3.38e-03 3.08e-02 8.68e-03 o 8.55e-02 2.12e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.0651067966 -0.1269110958 0.0356005205 C -3.4921662297 -0.0357488263 -0.0092856194 C -3.2762895622 2.4249733907 0.0601139580 C -4.0949306351 1.2101529866 0.0172795070 C -1.8909940904 2.2963526883 0.0305537899 H -6.3060044212 0.9265912836 0.0307681410 H -6.3866671027 3.5920126052 0.1623555556 N -1.3918045826 -1.2768615673 0.1348529110 N -1.3461408282 1.0514703031 0.0084807954 H -3.9101388568 4.5864056886 0.1789757238 C -5.4656595377 3.0084463395 0.1157834522 H -1.2092730325 3.1200892053 0.0311214032 H -4.0313650336 -0.9773153561 -0.0181425943 C -5.4425287195 1.5966835574 0.0466567276 C -4.1673964287 3.5244547238 0.1220581873 H -0.3059621041 1.0225256566 -0.0461643641 H -1.9589245981 -2.1049469442 0.0578568885 H -0.3433844678 -1.2895414045 -0.0071209863 C 1.9511424009 0.0538135960 -0.1387482202 C 3.4220871306 0.0208388617 -0.1376909523 C 3.3331457297 -2.4001078312 -0.0187707045 C 4.0783586775 -1.1479813131 -0.0796270714 C 1.9172577276 -2.3028877384 -0.0395568564 H 1.2845724705 -3.2236344173 -0.0072661706 H 3.9204053295 0.9987521859 -0.1885622118 O 1.3565171403 1.1196551286 -0.1898617995 N 1.2660943329 -1.1723789701 -0.0802361940 C 5.4966995680 -1.5044019807 -0.0242583638 C 4.2431905620 -3.4438792812 0.0790123604 C 5.5676427664 -2.8820050881 0.0810030351 H 6.3195186438 -0.7934406938 -0.0384114024 H 6.4737601242 -3.4662911165 0.1693024468 H 3.9992847187 -4.4961342064 0.1567063850 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.065057328535 -0.125831018742 0.035549564571 C -3.492116761614 -0.034668749174 -0.009336575256 C -3.276240094203 2.426053467792 0.060063002076 C -4.094881167085 1.211233063664 0.017228551113 C -1.890944622345 2.297432765436 0.030502833991 H -6.305954953190 0.927671360684 0.030717185119 H -6.386617634710 3.593092682275 0.162304599671 N -1.391755114588 -1.275781490175 0.134801955126 N -1.346091360195 1.052550380174 0.008429839497 H -3.910089388764 4.587485765719 0.178924767942 C -5.465610069628 3.009526416628 0.115732496257 H -1.209223564510 3.121169282359 0.031070447319 H -4.031315565571 -0.976235278957 -0.018193550232 C -5.442479251472 1.597763634500 0.046605771668 C -4.167346960699 3.525534800931 0.122007231366 H -0.305912636104 1.023605733709 -0.046215320040 H -1.958875130108 -2.103866867103 0.057805932619 H -0.343334999765 -1.288461327385 -0.007171942183 C 1.951191868919 0.054893673137 -0.138799176051 C 3.422136598635 0.021918938764 -0.137741908218 C 3.333195197749 -2.399027754109 -0.018821660407 C 4.078408145561 -1.146901236000 -0.079678027268 C 1.917307195645 -2.301807661321 -0.039607812250 H 1.284621938578 -3.222554340234 -0.007317126536 H 3.920454797579 0.999832262964 -0.188613167661 O 1.356566608318 1.120735205683 -0.189912755410 N 1.266143800915 -1.171298893029 -0.080287149873 C 5.496749035998 -1.503321903620 -0.024309319699 C 4.243240030088 -3.442799204137 0.078961404503 C 5.567692234404 -2.880925010964 0.080952079228 H 6.319568111807 -0.792360616698 -0.038462358336 H 6.473809592257 -3.465211039389 0.169251490869 H 3.999334186783 -4.495054129262 0.156655429059 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:30:23 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.065057328535 -0.125831018742 0.035549564571 12.000000000000 C -3.492116761614 -0.034668749174 -0.009336575256 12.000000000000 C -3.276240094203 2.426053467792 0.060063002076 12.000000000000 C -4.094881167085 1.211233063664 0.017228551113 12.000000000000 C -1.890944622345 2.297432765436 0.030502833991 12.000000000000 H -6.305954953190 0.927671360684 0.030717185119 1.007825032230 H -6.386617634710 3.593092682275 0.162304599671 1.007825032230 N -1.391755114588 -1.275781490175 0.134801955126 14.003074004430 N -1.346091360195 1.052550380174 0.008429839497 14.003074004430 H -3.910089388764 4.587485765719 0.178924767942 1.007825032230 C -5.465610069628 3.009526416628 0.115732496257 12.000000000000 H -1.209223564510 3.121169282359 0.031070447319 1.007825032230 H -4.031315565571 -0.976235278957 -0.018193550232 1.007825032230 C -5.442479251472 1.597763634500 0.046605771668 12.000000000000 C -4.167346960699 3.525534800931 0.122007231366 12.000000000000 H -0.305912636104 1.023605733709 -0.046215320040 1.007825032230 H -1.958875130108 -2.103866867103 0.057805932619 1.007825032230 H -0.343334999765 -1.288461327385 -0.007171942183 1.007825032230 C 1.951191868919 0.054893673137 -0.138799176051 12.000000000000 C 3.422136598635 0.021918938764 -0.137741908218 12.000000000000 C 3.333195197749 -2.399027754109 -0.018821660407 12.000000000000 C 4.078408145561 -1.146901236000 -0.079678027268 12.000000000000 C 1.917307195645 -2.301807661321 -0.039607812250 12.000000000000 H 1.284621938578 -3.222554340234 -0.007317126536 1.007825032230 H 3.920454797579 0.999832262964 -0.188613167661 1.007825032230 O 1.356566608318 1.120735205683 -0.189912755410 15.994914619570 N 1.266143800915 -1.171298893029 -0.080287149873 14.003074004430 C 5.496749035998 -1.503321903620 -0.024309319699 12.000000000000 C 4.243240030088 -3.442799204137 0.078961404503 12.000000000000 C 5.567692234404 -2.880925010964 0.080952079228 12.000000000000 H 6.319568111807 -0.792360616698 -0.038462358336 1.007825032230 H 6.473809592257 -3.465211039389 0.169251490869 1.007825032230 H 3.999334186783 -4.495054129262 0.156655429059 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04792 B = 0.00418 C = 0.00385 [cm^-1] Rotational constants: A = 1436.61505 B = 125.39698 C = 115.41259 [MHz] Nuclear repulsion = 1344.312558962524008 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681399 Total Blocks = 4984 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.060 GiB; user supplied 45.746 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46843 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 32.3966 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.149 [GiB]. Minimum eigenvalue in the overlap matrix is 4.2144254634E-04. Reciprocal condition number of the overlap matrix is 6.9941479021E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.96556378101604 -8.56966e+02 6.09299e-04 @DF-RKS iter 1: -856.98301112593595 -1.74473e-02 2.59809e-04 DIIS/ADIIS @DF-RKS iter 2: -856.91842705953638 6.45841e-02 7.99762e-04 DIIS/ADIIS @DF-RKS iter 3: -856.94502235651430 -2.65953e-02 5.97622e-04 DIIS/ADIIS @DF-RKS iter 4: -856.98615352026513 -4.11312e-02 1.37668e-04 DIIS/ADIIS @DF-RKS iter 5: -856.98151219921056 4.64132e-03 2.41016e-04 DIIS/ADIIS @DF-RKS iter 6: -856.98639017099845 -4.87797e-03 1.41249e-04 DIIS/ADIIS @DF-RKS iter 7: -856.98877235570285 -2.38218e-03 5.61937e-05 DIIS @DF-RKS iter 8: -856.98919196777319 -4.19612e-04 1.54361e-05 DIIS @DF-RKS iter 9: -856.98922248407609 -3.05163e-05 5.37584e-06 DIIS @DF-RKS iter 10: -856.98922606582914 -3.58175e-06 1.59261e-06 DIIS @DF-RKS iter 11: -856.98922625374928 -1.87920e-07 9.79050e-07 DIIS @DF-RKS iter 12: -856.98922634009443 -8.63452e-08 5.77264e-07 DIIS @DF-RKS iter 13: -856.98922638064141 -4.05470e-08 2.26902e-07 DIIS @DF-RKS iter 14: -856.98922638767681 -7.03540e-09 4.96722e-08 DIIS @DF-RKS iter 15: -856.98922638803094 -3.54134e-10 8.64662e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9998997000 ; deviation = -1.003e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.138418 2A -14.377138 3A -14.338744 4A -14.335417 5A -10.297835 6A -10.276827 7A -10.255469 8A -10.237317 9A -10.215285 10A -10.211735 11A -10.210560 12A -10.204668 13A -10.204079 14A -10.197893 15A -10.189411 16A -10.184480 17A -10.178941 18A -10.171269 19A -10.167344 20A -10.160442 21A -1.062762 22A -0.991931 23A -0.945354 24A -0.910201 25A -0.880757 26A -0.856800 27A -0.788335 28A -0.768280 29A -0.745106 30A -0.738522 31A -0.693904 32A -0.683069 33A -0.643018 34A -0.637572 35A -0.607377 36A -0.590933 37A -0.571599 38A -0.562555 39A -0.543772 40A -0.541763 41A -0.515063 42A -0.499459 43A -0.496335 44A -0.480109 45A -0.470564 46A -0.462696 47A -0.448605 48A -0.444829 49A -0.434361 50A -0.432091 51A -0.430047 52A -0.405674 53A -0.401407 54A -0.388250 55A -0.386682 56A -0.371828 57A -0.364802 58A -0.360909 59A -0.356517 60A -0.338757 61A -0.336339 62A -0.322666 63A -0.302907 64A -0.279166 65A -0.266270 66A -0.252635 67A -0.234472 68A -0.215111 69A -0.152700 Virtual: 70A -0.137715 71A -0.031753 72A -0.027927 73A 0.025896 74A 0.031392 75A 0.052080 76A 0.063864 77A 0.073990 78A 0.080165 79A 0.088912 80A 0.092285 81A 0.096368 82A 0.099221 83A 0.109783 84A 0.120658 85A 0.121311 86A 0.135611 87A 0.148476 88A 0.155841 89A 0.164021 90A 0.166083 91A 0.170369 92A 0.202405 93A 0.217141 94A 0.227283 95A 0.240461 96A 0.252460 97A 0.256659 98A 0.274038 99A 0.281259 100A 0.288760 101A 0.300283 102A 0.315011 103A 0.317407 104A 0.325040 105A 0.351499 106A 0.370951 107A 0.381774 108A 0.391605 109A 0.391733 110A 0.406563 111A 0.419371 112A 0.423952 113A 0.425092 114A 0.431487 115A 0.440848 116A 0.451067 117A 0.469469 118A 0.473722 119A 0.475392 120A 0.480416 121A 0.485037 122A 0.486578 123A 0.490284 124A 0.498830 125A 0.502121 126A 0.505867 127A 0.507127 128A 0.511432 129A 0.513390 130A 0.524027 131A 0.528710 132A 0.538820 133A 0.542146 134A 0.552540 135A 0.557265 136A 0.562041 137A 0.566656 138A 0.584173 139A 0.589512 140A 0.597551 141A 0.600320 142A 0.614421 143A 0.614813 144A 0.624258 145A 0.628084 146A 0.634985 147A 0.641518 148A 0.653930 149A 0.670218 150A 0.681284 151A 0.682960 152A 0.684143 153A 0.692937 154A 0.702163 155A 0.702879 156A 0.706889 157A 0.717861 158A 0.718886 159A 0.725873 160A 0.731812 161A 0.754143 162A 0.775568 163A 0.807146 164A 0.817213 165A 0.821702 166A 0.833452 167A 0.837882 168A 0.840289 169A 0.861113 170A 0.865086 171A 0.880425 172A 0.884559 173A 0.892010 174A 0.899307 175A 0.915977 176A 0.920580 177A 0.927558 178A 0.931369 179A 0.948730 180A 0.952654 181A 0.960280 182A 0.968962 183A 0.990411 184A 0.996854 185A 0.999389 186A 1.012562 187A 1.019780 188A 1.024046 189A 1.034532 190A 1.034864 191A 1.040098 192A 1.041000 193A 1.049520 194A 1.053057 195A 1.062835 196A 1.064652 197A 1.078482 198A 1.109401 199A 1.115328 200A 1.118288 201A 1.136401 202A 1.164368 203A 1.169647 204A 1.172184 205A 1.188537 206A 1.194570 207A 1.215792 208A 1.228789 209A 1.243361 210A 1.246909 211A 1.291903 212A 1.311052 213A 1.315288 214A 1.329981 215A 1.338186 216A 1.355985 217A 1.365917 218A 1.386240 219A 1.397687 220A 1.408794 221A 1.417415 222A 1.426646 223A 1.442177 224A 1.443588 225A 1.457156 226A 1.474767 227A 1.480913 228A 1.498594 229A 1.499823 230A 1.514970 231A 1.517928 232A 1.523823 233A 1.531481 234A 1.546391 235A 1.549280 236A 1.554671 237A 1.560106 238A 1.566477 239A 1.577798 240A 1.595082 241A 1.597942 242A 1.613748 243A 1.619189 244A 1.623959 245A 1.636881 246A 1.641888 247A 1.650454 248A 1.663334 249A 1.678347 250A 1.680638 251A 1.683783 252A 1.689606 253A 1.695185 254A 1.705453 255A 1.707905 256A 1.711577 257A 1.739295 258A 1.745137 259A 1.748554 260A 1.761197 261A 1.771173 262A 1.790461 263A 1.795252 264A 1.796797 265A 1.810357 266A 1.812073 267A 1.818601 268A 1.824704 269A 1.832027 270A 1.863769 271A 1.870541 272A 1.876094 273A 1.883142 274A 1.885931 275A 1.906547 276A 1.911030 277A 1.923007 278A 1.947984 279A 1.959706 280A 1.972830 281A 2.016295 282A 2.036277 283A 2.043225 284A 2.051279 285A 2.059095 286A 2.062437 287A 2.073086 288A 2.085480 289A 2.094336 290A 2.109310 291A 2.118071 292A 2.132676 293A 2.141906 294A 2.153573 295A 2.159827 296A 2.178168 297A 2.180544 298A 2.201044 299A 2.207020 300A 2.229601 301A 2.238341 302A 2.261141 303A 2.269047 304A 2.294526 305A 2.312996 306A 2.352601 307A 2.380201 308A 2.389630 309A 2.405774 310A 2.421165 311A 2.437074 312A 2.449960 313A 2.460267 314A 2.463852 315A 2.480635 316A 2.485491 317A 2.497971 318A 2.510421 319A 2.511879 320A 2.542222 321A 2.556187 322A 2.600997 323A 2.624220 324A 2.637497 325A 2.677847 326A 2.697396 327A 2.724134 328A 2.746272 329A 2.793019 330A 2.810960 331A 2.814304 332A 2.859384 333A 2.913520 334A 2.945185 335A 3.005338 336A 3.046845 337A 3.062865 338A 3.082453 339A 3.235189 340A 3.266647 341A 3.285508 342A 3.410340 343A 3.425364 344A 3.530617 345A 3.587321 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.98922638803094 => Energetics <= Nuclear Repulsion Energy = 1344.3125589625240082 One-Electron Energy = -3829.8297008424201522 Two-Electron Energy = 1726.5240349613222861 DFT Exchange-Correlation Energy = -97.9961194694568576 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9892263880309429 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 : 3.3797123 -2.2893215 1.0903908 Dipole Y : 0.5374218 -1.9507067 -1.4132849 Dipole Z : -0.4340784 0.4495991 0.0155207 Magnitude : 1.7850959 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:33:45 2023 Module time: user time = 200.62 seconds = 3.34 minutes system time = 1.08 seconds = 0.02 minutes total time = 202 seconds = 3.37 minutes Total time: user time = 3744.85 seconds = 62.41 minutes system time = 24.22 seconds = 0.40 minutes total time = 3776 seconds = 62.93 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:33:45 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.065057328535 -0.125831018742 0.035549564571 12.000000000000 C -3.492116761614 -0.034668749174 -0.009336575256 12.000000000000 C -3.276240094203 2.426053467792 0.060063002076 12.000000000000 C -4.094881167085 1.211233063664 0.017228551113 12.000000000000 C -1.890944622345 2.297432765436 0.030502833991 12.000000000000 H -6.305954953190 0.927671360684 0.030717185119 1.007825032230 H -6.386617634710 3.593092682275 0.162304599671 1.007825032230 N -1.391755114588 -1.275781490175 0.134801955126 14.003074004430 N -1.346091360195 1.052550380174 0.008429839497 14.003074004430 H -3.910089388764 4.587485765719 0.178924767942 1.007825032230 C -5.465610069628 3.009526416628 0.115732496257 12.000000000000 H -1.209223564510 3.121169282359 0.031070447319 1.007825032230 H -4.031315565571 -0.976235278957 -0.018193550232 1.007825032230 C -5.442479251472 1.597763634500 0.046605771668 12.000000000000 C -4.167346960699 3.525534800931 0.122007231366 12.000000000000 H -0.305912636104 1.023605733709 -0.046215320040 1.007825032230 H -1.958875130108 -2.103866867103 0.057805932619 1.007825032230 H -0.343334999765 -1.288461327385 -0.007171942183 1.007825032230 C 1.951191868919 0.054893673137 -0.138799176051 12.000000000000 C 3.422136598635 0.021918938764 -0.137741908218 12.000000000000 C 3.333195197749 -2.399027754109 -0.018821660407 12.000000000000 C 4.078408145561 -1.146901236000 -0.079678027268 12.000000000000 C 1.917307195645 -2.301807661321 -0.039607812250 12.000000000000 H 1.284621938578 -3.222554340234 -0.007317126536 1.007825032230 H 3.920454797579 0.999832262964 -0.188613167661 1.007825032230 O 1.356566608318 1.120735205683 -0.189912755410 15.994914619570 N 1.266143800915 -1.171298893029 -0.080287149873 14.003074004430 C 5.496749035998 -1.503321903620 -0.024309319699 12.000000000000 C 4.243240030088 -3.442799204137 0.078961404503 12.000000000000 C 5.567692234404 -2.880925010964 0.080952079228 12.000000000000 H 6.319568111807 -0.792360616698 -0.038462358336 1.007825032230 H 6.473809592257 -3.465211039389 0.169251490869 1.007825032230 H 3.999334186783 -4.495054129262 0.156655429059 1.007825032230 Nuclear repulsion = 1344.312558962524008 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681399 Total Blocks = 4984 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.024389611532 -0.024374616570 0.002164882997 2 -0.028722889635 0.006645047250 -0.002451700247 3 -0.019028529037 0.001845275674 0.000716927966 4 -0.003061854985 0.006683768003 -0.000243476961 5 0.034390725926 0.014384081819 -0.000626822623 6 -0.002346818108 -0.002298565511 -0.000075700044 7 -0.001457672964 -0.002072047313 0.000023223337 8 -0.000618370856 0.005147344958 0.001524544289 9 -0.006393705951 0.002267981690 -0.001009832931 10 -0.001063366088 0.003972905329 0.000647997300 11 0.011095850477 0.003359084858 0.000207130633 12 -0.011028073826 -0.010418139524 0.000433111495 13 0.006577730526 0.001944565364 -0.000176984054 14 0.011292539245 -0.005376255509 0.000203035326 15 0.000812190381 -0.014401404815 -0.000683682839 16 0.000466050427 0.003622191901 -0.000503200728 17 -0.000375486832 0.006073673748 0.000607526598 18 0.002546494484 0.000397489585 -0.001722868265 19 -0.027114597755 0.033981197109 -0.001440696110 20 0.006683750861 -0.027080326756 0.001841361491 21 0.010229624381 -0.005493227921 0.001121006582 22 -0.015292047117 0.020182452187 -0.001713106748 23 -0.005299840597 0.022055730326 -0.001951140832 24 -0.007990184516 -0.008003533266 -0.000338535314 25 0.001024589820 0.003890882154 -0.000438366496 26 0.017159602186 -0.024330068671 0.000756076698 27 0.005770041631 -0.014985423084 0.003142748416 28 0.002988453823 0.005044527724 -0.001030108812 29 0.002351845451 -0.002037907303 0.000004873528 30 -0.001816077286 -0.008754765802 0.000452341575 31 -0.001305457311 0.000532316921 0.000237642776 32 -0.005232922842 0.002541661516 0.000321980712 33 0.000221147436 0.005055435936 -0.000026381842 *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:34:48 2023 Module time: user time = 62.64 seconds = 1.04 minutes system time = 0.58 seconds = 0.01 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 3807.49 seconds = 63.46 minutes system time = 24.80 seconds = 0.41 minutes total time = 3839 seconds = 63.98 minutes ----------------------------------------- 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 -3.90239278 -0.23778616 0.06717894 6.000000 12.000000 -6.59914428 -0.06551444 -0.01764357 6.000000 12.000000 -6.19119650 4.58457662 0.11350262 6.000000 12.000000 -7.73820392 2.28889876 0.03255724 6.000000 12.000000 -3.57336745 4.34151872 0.05764200 1.000000 1.007825 -11.91652782 1.75304481 0.05804707 1.000000 1.007825 -12.06895820 6.78996111 0.30671124 7.000000 14.003074 -2.63003600 -2.41087761 0.25473878 7.000000 14.003074 -2.54374401 1.98903195 0.01593009 1.000000 1.007825 -7.38899807 8.66909170 0.33811881 6.000000 12.000000 -10.32850614 5.68718069 0.21870272 1.000000 1.007825 -2.28510136 5.89815513 0.05871464 1.000000 1.007825 -7.61808234 -1.84481731 -0.03438083 6.000000 12.000000 -10.28479523 3.01933568 0.08807214 6.000000 12.000000 -7.87514443 6.66229522 0.23056025 1.000000 1.007825 -0.57809110 1.93433450 -0.08733430 1.000000 1.007825 -3.70173751 -3.97573218 0.10923738 1.000000 1.007825 -0.64880912 -2.43483903 -0.01355301 6.000000 12.000000 3.68721825 0.10373401 -0.26229243 6.000000 12.000000 6.46690094 0.04142079 -0.26029448 6.000000 12.000000 6.29882605 -4.53350542 -0.03556778 6.000000 12.000000 7.70707442 -2.16732923 -0.15056965 6.000000 12.000000 3.62318550 -4.34978607 -0.07484792 1.000000 1.007825 2.42758364 -6.08974513 -0.01382737 1.000000 1.007825 7.40858585 1.88940915 -0.35642723 8.000000 15.994915 2.56353936 2.11788260 -0.35888310 7.000000 14.003074 2.39266502 -2.21343412 -0.15172072 6.000000 12.000000 10.38735026 -2.84086668 -0.04593796 6.000000 12.000000 8.01856154 -6.50594760 0.14921543 6.000000 12.000000 10.52141347 -5.44415926 0.15297726 1.000000 1.007825 11.94225296 -1.49734456 -0.07268332 1.000000 1.007825 12.23372712 -6.54829983 0.31983896 1.000000 1.007825 7.55764630 -8.49442122 0.29603586 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.902393 -2.065057 Y(1) = -0.237786 -0.125831 Z(1) = 0.067179 0.035550 X(2) = -6.599144 -3.492117 Y(2) = -0.065514 -0.034669 Z(2) = -0.017644 -0.009337 X(3) = -6.191196 -3.276240 Y(3) = 4.584577 2.426053 Z(3) = 0.113503 0.060063 X(4) = -7.738204 -4.094881 Y(4) = 2.288899 1.211233 Z(4) = 0.032557 0.017229 X(5) = -3.573367 -1.890945 Y(5) = 4.341519 2.297433 Z(5) = 0.057642 0.030503 X(6) = -11.916528 -6.305955 Y(6) = 1.753045 0.927671 Z(6) = 0.058047 0.030717 X(7) = -12.068958 -6.386618 Y(7) = 6.789961 3.593093 Z(7) = 0.306711 0.162305 X(8) = -2.630036 -1.391755 Y(8) = -2.410878 -1.275781 Z(8) = 0.254739 0.134802 X(9) = -2.543744 -1.346091 Y(9) = 1.989032 1.052550 Z(9) = 0.015930 0.008430 X(10) = -7.388998 -3.910089 Y(10) = 8.669092 4.587486 Z(10) = 0.338119 0.178925 X(11) = -10.328506 -5.465610 Y(11) = 5.687181 3.009526 Z(11) = 0.218703 0.115732 X(12) = -2.285101 -1.209224 Y(12) = 5.898155 3.121169 Z(12) = 0.058715 0.031070 X(13) = -7.618082 -4.031316 Y(13) = -1.844817 -0.976235 Z(13) = -0.034381 -0.018194 X(14) = -10.284795 -5.442479 Y(14) = 3.019336 1.597764 Z(14) = 0.088072 0.046606 X(15) = -7.875144 -4.167347 Y(15) = 6.662295 3.525535 Z(15) = 0.230560 0.122007 X(16) = -0.578091 -0.305913 Y(16) = 1.934334 1.023606 Z(16) = -0.087334 -0.046215 X(17) = -3.701738 -1.958875 Y(17) = -3.975732 -2.103867 Z(17) = 0.109237 0.057806 X(18) = -0.648809 -0.343335 Y(18) = -2.434839 -1.288461 Z(18) = -0.013553 -0.007172 X(19) = 3.687218 1.951192 Y(19) = 0.103734 0.054894 Z(19) = -0.262292 -0.138799 X(20) = 6.466901 3.422137 Y(20) = 0.041421 0.021919 Z(20) = -0.260294 -0.137742 X(21) = 6.298826 3.333195 Y(21) = -4.533505 -2.399028 Z(21) = -0.035568 -0.018822 X(22) = 7.707074 4.078408 Y(22) = -2.167329 -1.146901 Z(22) = -0.150570 -0.079678 X(23) = 3.623185 1.917307 Y(23) = -4.349786 -2.301808 Z(23) = -0.074848 -0.039608 X(24) = 2.427584 1.284622 Y(24) = -6.089745 -3.222554 Z(24) = -0.013827 -0.007317 X(25) = 7.408586 3.920455 Y(25) = 1.889409 0.999832 Z(25) = -0.356427 -0.188613 X(26) = 2.563539 1.356567 Y(26) = 2.117883 1.120735 Z(26) = -0.358883 -0.189913 X(27) = 2.392665 1.266144 Y(27) = -2.213434 -1.171299 Z(27) = -0.151721 -0.080287 X(28) = 10.387350 5.496749 Y(28) = -2.840867 -1.503322 Z(28) = -0.045938 -0.024309 X(29) = 8.018562 4.243240 Y(29) = -6.505948 -3.442799 Z(29) = 0.149215 0.078961 X(30) = 10.521413 5.567692 Y(30) = -5.444159 -2.880925 Z(30) = 0.152977 0.080952 X(31) = 11.942253 6.319568 Y(31) = -1.497345 -0.792361 Z(31) = -0.072683 -0.038462 X(32) = 12.233727 6.473810 Y(32) = -6.548300 -3.465211 Z(32) = 0.319839 0.169251 X(33) = 7.557646 3.999334 Y(33) = -8.494421 -4.495054 Z(33) = 0.296036 0.156655 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.06506 -0.20094 -0.00220 -2.06726 Y(1) -0.12583 0.20082 0.00224 -0.12360 Z(1) 0.03555 -0.01784 0.00030 0.03585 X(2) -3.49212 0.23664 -0.00229 -3.49441 Y(2) -0.03467 -0.05475 0.00211 -0.03256 Z(2) -0.00934 0.02020 0.00167 -0.00767 X(3) -3.27624 0.15677 -0.00366 -3.27990 Y(3) 2.42605 -0.01520 -0.00002 2.42603 Z(3) 0.06006 -0.00591 -0.00034 0.05972 X(4) -4.09488 0.02523 -0.00666 -4.10155 Y(4) 1.21123 -0.05507 -0.00383 1.20740 Z(4) 0.01723 0.00201 -0.00013 0.01710 X(5) -1.89094 -0.28334 -0.00415 -1.89510 Y(5) 2.29743 -0.11851 -0.00165 2.29578 Z(5) 0.03050 0.00516 0.00047 0.03097 X(6) -6.30595 0.01933 -0.00273 -6.30869 Y(6) 0.92767 0.01894 0.00045 0.92812 Z(6) 0.03072 0.00062 -0.00018 0.03054 X(7) -6.38662 0.01201 -0.00267 -6.38929 Y(7) 3.59309 0.01707 0.00307 3.59616 Z(7) 0.16230 -0.00019 0.00011 0.16241 X(8) -1.39176 0.00509 -0.00344 -1.39519 Y(8) -1.27578 -0.04241 0.00065 -1.27514 Z(8) 0.13480 -0.01256 0.00079 0.13559 X(9) -1.34609 0.05268 0.00131 -1.34478 Y(9) 1.05255 -0.01869 0.00148 1.05403 Z(9) 0.00843 0.00832 0.00069 0.00912 X(10) -3.91009 0.00876 0.00055 -3.90954 Y(10) 4.58749 -0.03273 0.00290 4.59039 Z(10) 0.17892 -0.00534 -0.00038 0.17854 X(11) -5.46561 -0.09142 -0.00117 -5.46678 Y(11) 3.00953 -0.02767 0.00252 3.01205 Z(11) 0.11573 -0.00171 -0.00026 0.11548 X(12) -1.20922 0.09086 0.00218 -1.20704 Y(12) 3.12117 0.08583 0.00227 3.12344 Z(12) 0.03107 -0.00357 -0.00100 0.03007 X(13) -4.03132 -0.05419 -0.00566 -4.03697 Y(13) -0.97624 -0.01602 -0.00231 -0.97854 Z(13) -0.01819 0.00146 0.00020 -0.01799 X(14) -5.44248 -0.09304 -0.00623 -5.44871 Y(14) 1.59776 0.04429 0.00155 1.59931 Z(14) 0.04661 -0.00167 -0.00030 0.04631 X(15) -4.16735 -0.00669 -0.00079 -4.16814 Y(15) 3.52553 0.11865 0.00227 3.52780 Z(15) 0.12201 0.00563 -0.00056 0.12145 X(16) -0.30591 -0.00384 0.00070 -0.30521 Y(16) 1.02361 -0.02984 -0.00359 1.02001 Z(16) -0.04622 0.00415 0.00193 -0.04428 X(17) -1.95888 0.00309 -0.00194 -1.96082 Y(17) -2.10387 -0.05004 -0.00625 -2.11012 Z(17) 0.05781 -0.00501 -0.00033 0.05747 X(18) -0.34333 -0.02098 -0.00560 -0.34894 Y(18) -1.28846 -0.00327 -0.00119 -1.28966 Z(18) -0.00717 0.01419 -0.00452 -0.01169 X(19) 1.95119 0.22339 0.00812 1.95931 Y(19) 0.05489 -0.27996 -0.00465 0.05024 Z(19) -0.13880 0.01187 -0.00009 -0.13889 X(20) 3.42214 -0.05507 -0.00099 3.42115 Y(20) 0.02192 0.22311 0.00825 0.03017 Z(20) -0.13774 -0.01517 -0.00096 -0.13871 X(21) 3.33320 -0.08428 0.00292 3.33612 Y(21) -2.39903 0.04526 -0.00395 -2.40297 Z(21) -0.01882 -0.00924 -0.00058 -0.01940 X(22) 4.07841 0.12599 0.00394 4.08234 Y(22) -1.14690 -0.16628 -0.00314 -1.15004 Z(22) -0.07968 0.01411 0.00119 -0.07849 X(23) 1.91731 0.04366 0.00372 1.92103 Y(23) -2.30181 -0.18171 -0.00076 -2.30257 Z(23) -0.03961 0.01607 0.00052 -0.03909 X(24) 1.28462 0.06583 0.00255 1.28718 Y(24) -3.22255 0.06594 -0.00004 -3.22260 Z(24) -0.00732 0.00279 0.00200 -0.00532 X(25) 3.92045 -0.00844 0.00574 3.92619 Y(25) 0.99983 -0.03206 0.00524 1.00507 Z(25) -0.18861 0.00361 -0.00009 -0.18870 X(26) 1.35657 -0.14137 -0.00165 1.35491 Y(26) 1.12074 0.20045 0.00244 1.12318 Z(26) -0.18991 -0.00623 -0.00021 -0.19012 X(27) 1.26614 -0.04754 0.00231 1.26845 Y(27) -1.17130 0.12346 0.00272 -1.16858 Z(27) -0.08029 -0.02589 -0.00209 -0.08238 X(28) 5.49675 -0.02462 0.00182 5.49857 Y(28) -1.50332 -0.04156 0.00156 -1.50176 Z(28) -0.02431 0.00849 -0.00030 -0.02461 X(29) 4.24324 -0.01938 0.00344 4.24668 Y(29) -3.44280 0.01679 -0.00215 -3.44495 Z(29) 0.07896 -0.00004 0.00052 0.07948 X(30) 5.56769 0.01496 0.00286 5.57055 Y(30) -2.88093 0.07213 -0.00319 -2.88411 Z(30) 0.08095 -0.00373 -0.00020 0.08076 X(31) 6.31957 0.01076 0.00398 6.32355 Y(31) -0.79236 -0.00439 -0.00237 -0.79473 Z(31) -0.03846 -0.00196 0.00023 -0.03824 X(32) 6.47381 0.04311 0.00110 6.47491 Y(32) -3.46521 -0.02094 -0.00164 -3.46685 Z(32) 0.16925 -0.00265 -0.00042 0.16883 X(33) 3.99933 -0.00182 -0.00001 3.99932 Y(33) -4.49505 -0.04165 -0.00301 -4.49807 Z(33) 0.15666 0.00022 -0.00082 0.15584 ------------------------------------------------------------------------------- ==> 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 -856.98922639 -1.16e-03 3.44e-02 1.02e-02 o 1.56e-02 5.30e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.0672550336 -0.1235953421 0.0358492692 C -3.4944070568 -0.0325607934 -0.0076708001 C -3.2799018487 2.4260295978 0.0597234476 C -4.1015459882 1.2073980943 0.0170967531 C -1.8950966123 2.2957820859 0.0309716369 H -6.3086853779 0.9281193429 0.0305404174 H -6.3892859139 3.5961628223 0.1624098993 N -1.3951929496 -1.2751360135 0.1355871136 N -1.3447844229 1.0540271227 0.0091197915 H -3.9095368151 4.5903896206 0.1785403184 C -5.4667759784 3.0120467816 0.1154766228 H -1.2070415602 3.1234381302 0.0300669135 H -4.0369707584 -0.9785411726 -0.0179916942 C -5.4487110808 1.5993139897 0.0463055158 C -4.1681394388 3.5278036511 0.1214461968 H -0.3052104101 1.0200139520 -0.0442804816 H -1.9608174690 -2.1101168085 0.0574736970 H -0.3489364261 -1.2896558956 -0.0116869829 C 1.9593119060 0.0502442989 -0.1388933104 C 3.4211456311 0.0301706797 -0.1387064972 C 3.3361177259 -2.4029736500 -0.0194034071 C 4.0823448889 -1.1500382107 -0.0784882054 C 1.9210313439 -2.3025708858 -0.0390923632 H 1.2871762782 -3.2225971240 -0.0053220332 H 3.9261915757 1.0050693676 -0.1886984177 O 1.3549142503 1.1231800066 -0.1901206257 N 1.2684539623 -1.1685820299 -0.0823751319 C 5.4985673217 -1.5017609182 -0.0246112039 C 4.2466799905 -3.4449458135 0.0794782143 C 5.5705522901 -2.8841100206 0.0807551622 H 6.3235513062 -0.7947316518 -0.0382365985 H 6.4749075365 -3.4668531746 0.1688288799 H 3.9993196874 -4.4980666902 0.1558392023 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.067096739183 -0.123847122035 0.035864711421 C -3.494248762392 -0.032812573288 -0.007655357895 C -3.279743554272 2.425777817864 0.059738889741 C -4.101387693767 1.207146314377 0.017112195256 C -1.894938317929 2.295530305964 0.030987079082 H -6.308527083499 0.927867563012 0.030555859615 H -6.389127619507 3.595911042381 0.162425341460 N -1.395034655248 -1.275387793430 0.135602555732 N -1.344626128528 1.053775342757 0.009135233678 H -3.909378520728 4.590137840644 0.178555760607 C -5.466617684038 3.011795001710 0.115492064960 H -1.206883265779 3.123186350225 0.030082355687 H -4.036812464055 -0.978792952501 -0.017976252057 C -5.448552786423 1.599062209783 0.046320957931 C -4.167981144360 3.527551871160 0.121461639011 H -0.305052115660 1.019762172098 -0.044265039374 H -1.960659174625 -2.110368588383 0.057489139172 H -0.348778131732 -1.289907675478 -0.011671540712 C 1.959470200436 0.049992518922 -0.138877868255 C 3.421303925529 0.029918899767 -0.138691055034 C 3.336276020337 -2.403225429953 -0.019387964967 C 4.082503183313 -1.150289990628 -0.078472763229 C 1.921189638296 -2.302822665731 -0.039076921048 H 1.287334572627 -3.222848903938 -0.005306590995 H 3.926349870077 1.004817587633 -0.188682975556 O 1.355072544674 1.122928226717 -0.190105183519 N 1.268612256653 -1.168833809794 -0.082359689712 C 5.498725616120 -1.502012698152 -0.024595761675 C 4.246838284879 -3.445197593476 0.079493656452 C 5.570710584512 -2.884361800486 0.080770604335 H 6.323709600644 -0.794983431720 -0.038221156303 H 6.475065830863 -3.467104954486 0.168844322074 H 3.999477981842 -4.498318470145 0.155854644482 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:34:48 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.067096739183 -0.123847122035 0.035864711421 12.000000000000 C -3.494248762392 -0.032812573288 -0.007655357895 12.000000000000 C -3.279743554272 2.425777817864 0.059738889741 12.000000000000 C -4.101387693767 1.207146314377 0.017112195256 12.000000000000 C -1.894938317929 2.295530305964 0.030987079082 12.000000000000 H -6.308527083499 0.927867563012 0.030555859615 1.007825032230 H -6.389127619507 3.595911042381 0.162425341460 1.007825032230 N -1.395034655248 -1.275387793430 0.135602555732 14.003074004430 N -1.344626128528 1.053775342757 0.009135233678 14.003074004430 H -3.909378520728 4.590137840644 0.178555760607 1.007825032230 C -5.466617684038 3.011795001710 0.115492064960 12.000000000000 H -1.206883265779 3.123186350225 0.030082355687 1.007825032230 H -4.036812464055 -0.978792952501 -0.017976252057 1.007825032230 C -5.448552786423 1.599062209783 0.046320957931 12.000000000000 C -4.167981144360 3.527551871160 0.121461639011 12.000000000000 H -0.305052115660 1.019762172098 -0.044265039374 1.007825032230 H -1.960659174625 -2.110368588383 0.057489139172 1.007825032230 H -0.348778131732 -1.289907675478 -0.011671540712 1.007825032230 C 1.959470200436 0.049992518922 -0.138877868255 12.000000000000 C 3.421303925529 0.029918899767 -0.138691055034 12.000000000000 C 3.336276020337 -2.403225429953 -0.019387964967 12.000000000000 C 4.082503183313 -1.150289990628 -0.078472763229 12.000000000000 C 1.921189638296 -2.302822665731 -0.039076921048 12.000000000000 H 1.287334572627 -3.222848903938 -0.005306590995 1.007825032230 H 3.926349870077 1.004817587633 -0.188682975556 1.007825032230 O 1.355072544674 1.122928226717 -0.190105183519 15.994914619570 N 1.268612256653 -1.168833809794 -0.082359689712 14.003074004430 C 5.498725616120 -1.502012698152 -0.024595761675 12.000000000000 C 4.246838284879 -3.445197593476 0.079493656452 12.000000000000 C 5.570710584512 -2.884361800486 0.080770604335 12.000000000000 H 6.323709600644 -0.794983431720 -0.038221156303 1.007825032230 H 6.475065830863 -3.467104954486 0.168844322074 1.007825032230 H 3.999477981842 -4.498318470145 0.155854644482 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04784 B = 0.00418 C = 0.00384 [cm^-1] Rotational constants: A = 1434.33762 B = 125.22905 C = 115.25573 [MHz] Nuclear repulsion = 1343.348919505029698 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681441 Total Blocks = 4989 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.059 GiB; user supplied 45.748 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46845 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 32.4402 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.147 [GiB]. Minimum eigenvalue in the overlap matrix is 4.2189028012E-04. Reciprocal condition number of the overlap matrix is 7.0067370539E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.96954607980376 -8.56970e+02 1.91070e-04 @DF-RKS iter 1: -856.98624060442705 -1.66945e-02 1.95149e-04 DIIS/ADIIS @DF-RKS iter 2: -856.92483304624420 6.14076e-02 7.41913e-04 DIIS/ADIIS @DF-RKS iter 3: -856.98541493484709 -6.05819e-02 1.92326e-04 DIIS/ADIIS @DF-RKS iter 4: -856.98776963120883 -2.35470e-03 1.50027e-04 DIIS/ADIIS @DF-RKS iter 5: -856.99042785449194 -2.65822e-03 6.31135e-05 DIIS @DF-RKS iter 6: -856.99022746838023 2.00386e-04 6.98018e-05 DIIS @DF-RKS iter 7: -856.99088131097858 -6.53843e-04 1.89502e-05 DIIS @DF-RKS iter 8: -856.99093205720089 -5.07462e-05 2.65754e-06 DIIS @DF-RKS iter 9: -856.99093272845573 -6.71255e-07 1.17713e-06 DIIS @DF-RKS iter 10: -856.99093290321866 -1.74763e-07 4.14671e-07 DIIS @DF-RKS iter 11: -856.99093292084694 -1.76283e-08 2.19794e-07 DIIS @DF-RKS iter 12: -856.99093292425653 -3.40958e-09 1.50401e-07 DIIS @DF-RKS iter 13: -856.99093292644443 -2.18790e-09 8.51789e-08 DIIS @DF-RKS iter 14: -856.99093292750126 -1.05683e-09 6.04591e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999084450 ; deviation = -9.155e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135568 2A -14.377504 3A -14.340472 4A -14.335200 5A -10.295848 6A -10.278015 7A -10.255114 8A -10.238286 9A -10.214806 10A -10.212302 11A -10.211165 12A -10.204245 13A -10.203706 14A -10.197400 15A -10.190759 16A -10.185703 17A -10.180085 18A -10.172731 19A -10.169011 20A -10.161833 21A -1.055511 22A -0.992244 23A -0.943539 24A -0.910381 25A -0.879792 26A -0.857298 27A -0.786605 28A -0.769288 29A -0.744514 30A -0.738774 31A -0.693936 32A -0.684073 33A -0.642747 34A -0.637492 35A -0.607721 36A -0.590116 37A -0.571586 38A -0.562231 39A -0.543602 40A -0.540663 41A -0.515855 42A -0.499750 43A -0.495800 44A -0.480031 45A -0.470288 46A -0.461366 47A -0.447853 48A -0.442521 49A -0.433871 50A -0.431761 51A -0.430156 52A -0.403257 53A -0.401049 54A -0.388933 55A -0.385295 56A -0.372398 57A -0.365871 58A -0.361194 59A -0.357112 60A -0.336738 61A -0.336049 62A -0.323327 63A -0.300461 64A -0.277059 65A -0.266727 66A -0.253992 67A -0.233557 68A -0.215815 69A -0.153621 Virtual: 70A -0.138685 71A -0.032396 72A -0.028053 73A 0.025635 74A 0.030754 75A 0.051028 76A 0.063889 77A 0.074179 78A 0.080147 79A 0.088956 80A 0.091553 81A 0.095418 82A 0.098514 83A 0.109150 84A 0.120564 85A 0.121592 86A 0.134784 87A 0.147553 88A 0.155457 89A 0.163164 90A 0.166194 91A 0.170888 92A 0.201755 93A 0.217171 94A 0.227109 95A 0.240241 96A 0.251043 97A 0.257241 98A 0.274343 99A 0.280963 100A 0.289362 101A 0.299072 102A 0.313508 103A 0.318424 104A 0.323648 105A 0.351539 106A 0.370371 107A 0.382112 108A 0.390534 109A 0.392575 110A 0.406300 111A 0.419112 112A 0.424120 113A 0.424712 114A 0.432562 115A 0.439829 116A 0.450437 117A 0.469098 118A 0.474146 119A 0.476389 120A 0.480402 121A 0.485719 122A 0.486699 123A 0.489239 124A 0.498409 125A 0.501368 126A 0.504060 127A 0.506201 128A 0.510413 129A 0.512080 130A 0.523752 131A 0.526753 132A 0.539849 133A 0.540955 134A 0.553181 135A 0.555386 136A 0.561603 137A 0.567039 138A 0.583255 139A 0.588206 140A 0.596131 141A 0.600135 142A 0.614014 143A 0.615601 144A 0.621227 145A 0.626932 146A 0.634520 147A 0.640536 148A 0.652434 149A 0.669570 150A 0.680806 151A 0.682601 152A 0.684586 153A 0.692703 154A 0.700752 155A 0.701941 156A 0.705402 157A 0.716554 158A 0.718492 159A 0.724758 160A 0.730816 161A 0.753632 162A 0.775678 163A 0.805987 164A 0.817069 165A 0.821124 166A 0.832949 167A 0.837762 168A 0.840376 169A 0.861698 170A 0.864367 171A 0.880375 172A 0.883520 173A 0.892151 174A 0.900855 175A 0.915234 176A 0.919778 177A 0.926512 178A 0.930845 179A 0.947706 180A 0.952005 181A 0.959994 182A 0.968889 183A 0.989974 184A 0.996674 185A 0.998940 186A 1.011840 187A 1.019243 188A 1.023675 189A 1.034207 190A 1.034877 191A 1.039859 192A 1.040143 193A 1.048227 194A 1.051842 195A 1.062507 196A 1.064181 197A 1.077649 198A 1.108503 199A 1.112950 200A 1.117916 201A 1.136026 202A 1.165679 203A 1.169497 204A 1.173095 205A 1.188299 206A 1.194323 207A 1.214281 208A 1.227832 209A 1.242353 210A 1.246433 211A 1.291225 212A 1.311808 213A 1.314908 214A 1.330855 215A 1.337469 216A 1.354700 217A 1.364927 218A 1.385982 219A 1.397895 220A 1.408190 221A 1.416634 222A 1.427115 223A 1.440736 224A 1.443851 225A 1.456661 226A 1.473501 227A 1.481412 228A 1.498396 229A 1.500269 230A 1.513667 231A 1.516940 232A 1.522100 233A 1.529088 234A 1.544863 235A 1.547243 236A 1.553809 237A 1.558352 238A 1.568331 239A 1.579013 240A 1.593504 241A 1.598330 242A 1.611470 243A 1.617619 244A 1.622575 245A 1.636251 246A 1.640646 247A 1.648429 248A 1.662957 249A 1.677032 250A 1.679204 251A 1.682867 252A 1.689923 253A 1.694754 254A 1.704354 255A 1.705917 256A 1.710325 257A 1.738819 258A 1.744084 259A 1.747383 260A 1.758544 261A 1.773511 262A 1.789627 263A 1.793991 264A 1.795907 265A 1.807160 266A 1.811087 267A 1.817413 268A 1.823671 269A 1.831169 270A 1.863648 271A 1.867919 272A 1.874749 273A 1.881625 274A 1.886307 275A 1.904757 276A 1.908700 277A 1.922919 278A 1.948073 279A 1.958390 280A 1.971197 281A 2.015644 282A 2.034518 283A 2.041685 284A 2.051833 285A 2.058760 286A 2.061466 287A 2.071941 288A 2.083032 289A 2.093857 290A 2.107627 291A 2.119564 292A 2.130418 293A 2.139196 294A 2.151137 295A 2.157772 296A 2.176633 297A 2.180133 298A 2.199043 299A 2.204798 300A 2.226232 301A 2.237204 302A 2.257864 303A 2.267022 304A 2.290396 305A 2.310196 306A 2.349480 307A 2.379105 308A 2.390028 309A 2.404129 310A 2.418683 311A 2.436942 312A 2.448236 313A 2.461620 314A 2.462499 315A 2.477547 316A 2.484015 317A 2.495703 318A 2.506845 319A 2.508786 320A 2.540823 321A 2.553959 322A 2.601185 323A 2.621418 324A 2.635062 325A 2.674843 326A 2.693631 327A 2.724091 328A 2.742064 329A 2.792357 330A 2.808235 331A 2.810417 332A 2.854254 333A 2.906202 334A 2.941480 335A 2.999369 336A 3.042491 337A 3.054669 338A 3.079846 339A 3.234241 340A 3.263518 341A 3.279586 342A 3.406385 343A 3.412957 344A 3.525065 345A 3.583882 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99093292750126 => Energetics <= Nuclear Repulsion Energy = 1343.3489195050296985 One-Electron Energy = -3827.9469201599667940 Two-Electron Energy = 1725.5857064215779246 DFT Exchange-Correlation Energy = -97.9786386941419920 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9909329275011487 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 : 3.2951421 -2.2890918 1.0060503 Dipole Y : 0.5592644 -1.9598539 -1.4005896 Dipole Z : -0.4285155 0.4467194 0.0182040 Magnitude : 1.7245637 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:37:59 2023 Module time: user time = 189.24 seconds = 3.15 minutes system time = 0.96 seconds = 0.02 minutes total time = 191 seconds = 3.18 minutes Total time: user time = 3996.99 seconds = 66.62 minutes system time = 25.77 seconds = 0.43 minutes total time = 4030 seconds = 67.17 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 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 Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.067096739183 -0.123847122035 0.035864711421 12.000000000000 C -3.494248762392 -0.032812573288 -0.007655357895 12.000000000000 C -3.279743554272 2.425777817864 0.059738889741 12.000000000000 C -4.101387693767 1.207146314377 0.017112195256 12.000000000000 C -1.894938317929 2.295530305964 0.030987079082 12.000000000000 H -6.308527083499 0.927867563012 0.030555859615 1.007825032230 H -6.389127619507 3.595911042381 0.162425341460 1.007825032230 N -1.395034655248 -1.275387793430 0.135602555732 14.003074004430 N -1.344626128528 1.053775342757 0.009135233678 14.003074004430 H -3.909378520728 4.590137840644 0.178555760607 1.007825032230 C -5.466617684038 3.011795001710 0.115492064960 12.000000000000 H -1.206883265779 3.123186350225 0.030082355687 1.007825032230 H -4.036812464055 -0.978792952501 -0.017976252057 1.007825032230 C -5.448552786423 1.599062209783 0.046320957931 12.000000000000 C -4.167981144360 3.527551871160 0.121461639011 12.000000000000 H -0.305052115660 1.019762172098 -0.044265039374 1.007825032230 H -1.960659174625 -2.110368588383 0.057489139172 1.007825032230 H -0.348778131732 -1.289907675478 -0.011671540712 1.007825032230 C 1.959470200436 0.049992518922 -0.138877868255 12.000000000000 C 3.421303925529 0.029918899767 -0.138691055034 12.000000000000 C 3.336276020337 -2.403225429953 -0.019387964967 12.000000000000 C 4.082503183313 -1.150289990628 -0.078472763229 12.000000000000 C 1.921189638296 -2.302822665731 -0.039076921048 12.000000000000 H 1.287334572627 -3.222848903938 -0.005306590995 1.007825032230 H 3.926349870077 1.004817587633 -0.188682975556 1.007825032230 O 1.355072544674 1.122928226717 -0.190105183519 15.994914619570 N 1.268612256653 -1.168833809794 -0.082359689712 14.003074004430 C 5.498725616120 -1.502012698152 -0.024595761675 12.000000000000 C 4.246838284879 -3.445197593476 0.079493656452 12.000000000000 C 5.570710584512 -2.884361800486 0.080770604335 12.000000000000 H 6.323709600644 -0.794983431720 -0.038221156303 1.007825032230 H 6.475065830863 -3.467104954486 0.168844322074 1.007825032230 H 3.999477981842 -4.498318470145 0.155854644482 1.007825032230 Nuclear repulsion = 1343.348919505029698 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681441 Total Blocks = 4989 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.023025970679 -0.023543749457 0.001950195388 2 -0.026521691790 0.012433218741 -0.002078268741 3 -0.018228691071 0.003869103643 0.000718960050 4 -0.004097138259 0.000302175599 -0.000556100499 5 0.029040825662 0.009318586270 -0.000437830071 6 -0.000791183883 -0.001994195089 -0.000084728456 7 -0.002408856412 -0.001671253178 0.000078374467 8 0.001709015770 0.008329310938 0.001973323857 9 -0.002677554515 0.004518464926 -0.001145360430 10 -0.000901283235 0.004672719226 0.000693740881 11 0.012994643954 0.003635677703 0.000225177066 12 -0.007253385781 -0.006736572072 0.000357924555 13 0.004292690648 -0.000993865744 -0.000269927341 14 0.008754110020 -0.006096781645 0.000162883222 15 0.000846274572 -0.013462851274 -0.000666297095 16 -0.001068424690 0.002748768793 -0.000300838868 17 -0.002265329749 0.001934949367 0.000331793705 18 0.001992896306 -0.000037359353 -0.001912742503 19 -0.015298050242 0.018832215593 -0.000449609436 20 -0.002824887708 -0.013983807186 0.000944501056 21 0.010484820936 -0.008888601251 0.000798078366 22 -0.009136832723 0.009414201972 -0.000652984504 23 -0.003022588499 0.020069633302 -0.001650136482 24 -0.007983695694 -0.008211289401 -0.000256295257 25 0.002013904449 0.004098552574 -0.000411235436 26 0.010702802359 -0.013371022691 0.000139139932 27 0.002568567318 -0.009977734942 0.002725534566 28 0.002570307039 0.009812760268 -0.001540913665 29 0.002005803925 0.000196489158 0.000076101863 30 -0.000195060989 -0.012566890058 0.000730440682 31 -0.001488992131 -0.000166951032 0.000285437248 32 -0.006651731396 0.003409766773 0.000215970811 33 -0.000339727728 0.004105967291 -0.000021675833 *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:39:01 2023 Module time: user time = 61.74 seconds = 1.03 minutes system time = 0.57 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 4058.73 seconds = 67.65 minutes system time = 26.34 seconds = 0.44 minutes total time = 4092 seconds = 68.20 minutes ----------------------------------------- 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 -3.90624671 -0.23403714 0.06777448 6.000000 12.000000 -6.60317318 -0.06200678 -0.01446653 6.000000 12.000000 -6.19781708 4.58405572 0.11289014 6.000000 12.000000 -7.75049948 2.28117593 0.03233736 6.000000 12.000000 -3.58091445 4.33792359 0.05855709 1.000000 1.007825 -11.92138844 1.75341557 0.05774221 1.000000 1.007825 -12.07370138 6.79528704 0.30693941 7.000000 14.003074 -2.63623343 -2.41013363 0.25625169 7.000000 14.003074 -2.54097512 1.99134680 0.01726309 1.000000 1.007825 -7.38765472 8.67410340 0.33742149 6.000000 12.000000 -10.33041026 5.69146770 0.21824837 1.000000 1.007825 -2.28067884 5.90196684 0.05684741 1.000000 1.007825 -7.62846998 -1.84965061 -0.03397019 6.000000 12.000000 -10.29627255 3.02178963 0.08753392 6.000000 12.000000 -7.87634286 6.66610693 0.22952923 1.000000 1.007825 -0.57646495 1.92707122 -0.08364880 1.000000 1.007825 -3.70510887 -3.98801866 0.10863873 1.000000 1.007825 -0.65909515 -2.43757223 -0.02205602 6.000000 12.000000 3.70286203 0.09447217 -0.26244114 6.000000 12.000000 6.46532741 0.05653853 -0.26208811 6.000000 12.000000 6.30464796 -4.54143788 -0.03663794 6.000000 12.000000 7.71481292 -2.17373305 -0.14829203 6.000000 12.000000 3.63052225 -4.35170415 -0.07384468 1.000000 1.007825 2.43270977 -6.09030177 -0.01002800 1.000000 1.007825 7.41972593 1.89883005 -0.35655915 8.000000 15.994915 2.56071599 2.12202681 -0.35924673 7.000000 14.003074 2.39732972 -2.20877579 -0.15563726 6.000000 12.000000 10.39108545 -2.83839264 -0.04647925 6.000000 12.000000 8.02536126 -6.51047990 0.15022124 6.000000 12.000000 10.52711733 -5.45065385 0.15263432 1.000000 1.007825 11.95007924 -1.50230096 -0.07222752 1.000000 1.007825 12.23610106 -6.55187881 0.31906953 1.000000 1.007825 7.55791803 -8.50058993 0.29452259 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.906247 -2.067097 Y(1) = -0.234037 -0.123847 Z(1) = 0.067774 0.035865 X(2) = -6.603173 -3.494249 Y(2) = -0.062007 -0.032813 Z(2) = -0.014467 -0.007655 X(3) = -6.197817 -3.279744 Y(3) = 4.584056 2.425778 Z(3) = 0.112890 0.059739 X(4) = -7.750499 -4.101388 Y(4) = 2.281176 1.207146 Z(4) = 0.032337 0.017112 X(5) = -3.580914 -1.894938 Y(5) = 4.337924 2.295530 Z(5) = 0.058557 0.030987 X(6) = -11.921388 -6.308527 Y(6) = 1.753416 0.927868 Z(6) = 0.057742 0.030556 X(7) = -12.073701 -6.389128 Y(7) = 6.795287 3.595911 Z(7) = 0.306939 0.162425 X(8) = -2.636233 -1.395035 Y(8) = -2.410134 -1.275388 Z(8) = 0.256252 0.135603 X(9) = -2.540975 -1.344626 Y(9) = 1.991347 1.053775 Z(9) = 0.017263 0.009135 X(10) = -7.387655 -3.909379 Y(10) = 8.674103 4.590138 Z(10) = 0.337421 0.178556 X(11) = -10.330410 -5.466618 Y(11) = 5.691468 3.011795 Z(11) = 0.218248 0.115492 X(12) = -2.280679 -1.206883 Y(12) = 5.901967 3.123186 Z(12) = 0.056847 0.030082 X(13) = -7.628470 -4.036812 Y(13) = -1.849651 -0.978793 Z(13) = -0.033970 -0.017976 X(14) = -10.296273 -5.448553 Y(14) = 3.021790 1.599062 Z(14) = 0.087534 0.046321 X(15) = -7.876343 -4.167981 Y(15) = 6.666107 3.527552 Z(15) = 0.229529 0.121462 X(16) = -0.576465 -0.305052 Y(16) = 1.927071 1.019762 Z(16) = -0.083649 -0.044265 X(17) = -3.705109 -1.960659 Y(17) = -3.988019 -2.110369 Z(17) = 0.108639 0.057489 X(18) = -0.659095 -0.348778 Y(18) = -2.437572 -1.289908 Z(18) = -0.022056 -0.011672 X(19) = 3.702862 1.959470 Y(19) = 0.094472 0.049993 Z(19) = -0.262441 -0.138878 X(20) = 6.465327 3.421304 Y(20) = 0.056539 0.029919 Z(20) = -0.262088 -0.138691 X(21) = 6.304648 3.336276 Y(21) = -4.541438 -2.403225 Z(21) = -0.036638 -0.019388 X(22) = 7.714813 4.082503 Y(22) = -2.173733 -1.150290 Z(22) = -0.148292 -0.078473 X(23) = 3.630522 1.921190 Y(23) = -4.351704 -2.302823 Z(23) = -0.073845 -0.039077 X(24) = 2.432710 1.287335 Y(24) = -6.090302 -3.222849 Z(24) = -0.010028 -0.005307 X(25) = 7.419726 3.926350 Y(25) = 1.898830 1.004818 Z(25) = -0.356559 -0.188683 X(26) = 2.560716 1.355073 Y(26) = 2.122027 1.122928 Z(26) = -0.359247 -0.190105 X(27) = 2.397330 1.268612 Y(27) = -2.208776 -1.168834 Z(27) = -0.155637 -0.082360 X(28) = 10.391085 5.498726 Y(28) = -2.838393 -1.502013 Z(28) = -0.046479 -0.024596 X(29) = 8.025361 4.246838 Y(29) = -6.510480 -3.445198 Z(29) = 0.150221 0.079494 X(30) = 10.527117 5.570711 Y(30) = -5.450654 -2.884362 Z(30) = 0.152634 0.080771 X(31) = 11.950079 6.323710 Y(31) = -1.502301 -0.794983 Z(31) = -0.072228 -0.038221 X(32) = 12.236101 6.475066 Y(32) = -6.551879 -3.467105 Z(32) = 0.319070 0.168844 X(33) = 7.557918 3.999478 Y(33) = -8.500590 -4.498318 Z(33) = 0.294523 0.155855 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.06710 -0.18970 -0.01232 -2.07942 Y(1) -0.12385 0.19397 0.01344 -0.11041 Z(1) 0.03586 -0.01607 0.00056 0.03643 X(2) -3.49425 0.21850 -0.00064 -3.49489 Y(2) -0.03281 -0.10243 -0.00365 -0.03646 Z(2) -0.00766 0.01712 0.00623 -0.00143 X(3) -3.27974 0.15018 -0.00808 -3.28782 Y(3) 2.42578 -0.03188 -0.00806 2.41772 Z(3) 0.05974 -0.00592 -0.00155 0.05818 X(4) -4.10139 0.03376 -0.01165 -4.11304 Y(4) 1.20715 -0.00249 -0.01045 1.19670 Z(4) 0.01711 0.00458 0.00026 0.01737 X(5) -1.89494 -0.23926 -0.00972 -1.90466 Y(5) 2.29553 -0.07677 -0.00767 2.28786 Z(5) 0.03099 0.00361 0.00078 0.03176 X(6) -6.30853 0.00652 -0.01174 -6.32027 Y(6) 0.92787 0.01643 0.00195 0.92981 Z(6) 0.03056 0.00070 -0.00049 0.03007 X(7) -6.38913 0.01985 -0.00857 -6.39769 Y(7) 3.59591 0.01377 0.01288 3.60879 Z(7) 0.16243 -0.00065 0.00033 0.16276 X(8) -1.39503 -0.01408 -0.02091 -1.41595 Y(8) -1.27539 -0.06862 -0.00550 -1.28088 Z(8) 0.13560 -0.01626 0.00033 0.13593 X(9) -1.34463 0.02206 -0.00787 -1.35250 Y(9) 1.05378 -0.03723 0.00396 1.05773 Z(9) 0.00914 0.00944 0.00379 0.01292 X(10) -3.90938 0.00743 0.00217 -3.90721 Y(10) 4.59014 -0.03850 0.00058 4.59072 Z(10) 0.17856 -0.00572 -0.00201 0.17654 X(11) -5.46662 -0.10706 -0.00900 -5.47562 Y(11) 3.01180 -0.02995 0.00321 3.01500 Z(11) 0.11549 -0.00186 -0.00114 0.11435 X(12) -1.20688 0.05976 0.00301 -1.20387 Y(12) 3.12319 0.05550 0.00220 3.12539 Z(12) 0.03008 -0.00295 -0.00328 0.02680 X(13) -4.03681 -0.03537 -0.01636 -4.05317 Y(13) -0.97879 0.00819 -0.00160 -0.98039 Z(13) -0.01798 0.00222 0.00105 -0.01693 X(14) -5.44855 -0.07212 -0.01840 -5.46695 Y(14) 1.59906 0.05023 0.00929 1.60835 Z(14) 0.04632 -0.00134 -0.00114 0.04518 X(15) -4.16798 -0.00697 -0.00785 -4.17584 Y(15) 3.52755 0.11092 0.01989 3.54745 Z(15) 0.12146 0.00549 -0.00097 0.12049 X(16) -0.30505 0.00880 0.00743 -0.29762 Y(16) 1.01976 -0.02265 -0.01288 1.00689 Z(16) -0.04427 0.00248 0.00601 -0.03826 X(17) -1.96066 0.01866 -0.00130 -1.96195 Y(17) -2.11037 -0.01594 -0.01310 -2.12347 Z(17) 0.05749 -0.00273 -0.00088 0.05661 X(18) -0.34878 -0.01642 -0.01742 -0.36620 Y(18) -1.28991 0.00031 -0.00366 -1.29357 Z(18) -0.01167 0.01576 -0.01365 -0.02533 X(19) 1.95947 0.12604 0.01177 1.97124 Y(19) 0.04999 -0.15515 0.00143 0.05142 Z(19) -0.13888 0.00370 -0.00194 -0.14082 X(20) 3.42130 0.02327 0.02135 3.44266 Y(20) 0.02992 0.11521 0.01018 0.04010 Z(20) -0.13869 -0.00778 -0.00190 -0.14059 X(21) 3.33628 -0.08638 0.00210 3.33837 Y(21) -2.40323 0.07323 -0.00073 -2.40396 Z(21) -0.01939 -0.00658 -0.00185 -0.02123 X(22) 4.08250 0.07528 0.00495 4.08745 Y(22) -1.15029 -0.07756 0.00362 -1.14667 Z(22) -0.07847 0.00538 0.00171 -0.07676 X(23) 1.92119 0.02490 0.01089 1.93208 Y(23) -2.30282 -0.16535 -0.01162 -2.31444 Z(23) -0.03908 0.01360 0.00275 -0.03633 X(24) 1.28733 0.06578 0.01469 1.30203 Y(24) -3.22285 0.06765 0.00640 -3.21645 Z(24) -0.00531 0.00211 0.00630 0.00099 X(25) 3.92635 -0.01659 0.01443 3.94078 Y(25) 1.00482 -0.03377 0.01097 1.01579 Z(25) -0.18868 0.00339 -0.00001 -0.18869 X(26) 1.35507 -0.08818 0.00178 1.35685 Y(26) 1.12293 0.11016 -0.00556 1.11737 Z(26) -0.19011 -0.00115 0.00030 -0.18980 X(27) 1.26861 -0.02116 0.01465 1.28326 Y(27) -1.16883 0.08220 0.00418 -1.16465 Z(27) -0.08236 -0.02245 -0.00746 -0.08982 X(28) 5.49873 -0.02118 0.00920 5.50793 Y(28) -1.50201 -0.08084 -0.00532 -1.50734 Z(28) -0.02460 0.01270 0.00085 -0.02375 X(29) 4.24684 -0.01653 0.00340 4.25024 Y(29) -3.44520 -0.00162 -0.01097 -3.45617 Z(29) 0.07949 -0.00063 0.00074 0.08023 X(30) 5.57071 0.00161 0.01012 5.58083 Y(30) -2.88436 0.10354 0.00204 -2.88232 Z(30) 0.08077 -0.00602 -0.00131 0.07946 X(31) 6.32371 0.01227 0.01219 6.33590 Y(31) -0.79498 0.00138 -0.00912 -0.80410 Z(31) -0.03822 -0.00235 0.00060 -0.03762 X(32) 6.47507 0.05480 0.01233 6.48740 Y(32) -3.46710 -0.02809 -0.01006 -3.47717 Z(32) 0.16884 -0.00178 -0.00121 0.16763 X(33) 3.99948 0.00280 0.00315 4.00263 Y(33) -4.49832 -0.03383 -0.01056 -4.50888 Z(33) 0.15585 0.00018 -0.00256 0.15329 ------------------------------------------------------------------------------- ==> 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 -856.99093293 -1.71e-03 2.90e-02 8.09e-03 o 4.04e-02 1.59e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.0794208975 -0.1104092288 0.0364273651 C -3.4948909818 -0.0364623159 -0.0014278241 C -3.2878228000 2.4177176395 0.0581845026 C -4.1130418171 1.1966968592 0.0173687593 C -1.9046603029 2.2878634946 0.0317624354 H -6.3202672991 0.9298130491 0.0300658183 H -6.3976931651 3.6087949776 0.1627557995 N -1.4159466102 -1.2808846887 0.1359306685 N -1.3524995453 1.0577309228 0.0129231908 H -3.9072087003 4.5907184452 0.1765446714 C -5.4756168143 3.0150018280 0.1143510283 H -1.2038690319 3.1253875684 0.0268022051 H -4.0531732435 -0.9803940540 -0.0169269951 C -5.4669497324 1.6083500634 0.0451794035 C -4.1758355415 3.5474454993 0.1204938234 H -0.2976204091 1.0068853830 -0.0382599625 H -1.9619547901 -2.1234697855 0.0566057278 H -0.3661969018 -1.2935716676 -0.0253252164 C 1.9712443042 0.0514179998 -0.1408155526 C 3.4426587914 0.0400984651 -0.1405924487 C 3.3383732463 -2.4039553470 -0.0212332239 C 4.0874501324 -1.1466657830 -0.0767631394 C 1.9320820682 -2.3144425861 -0.0363295198 H 1.3020264143 -3.2164530276 0.0009902301 H 3.9407820396 1.0157876394 -0.1886897100 O 1.3568522394 1.1173702791 -0.1898023604 N 1.2832617334 -1.1646547056 -0.0898197238 C 5.5079298115 -1.5073357568 -0.0237495743 C 4.2502351899 -3.4561692364 0.0802301542 C 5.5808302119 -2.8823224182 0.0794632881 H 6.3359037887 -0.8041043536 -0.0376219171 H 6.4873953808 -3.4771682454 0.1676332661 H 4.0026250704 -4.5088794914 0.1532919594 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.078653254831 -0.110323000818 0.036530337021 C -3.494123339081 -0.036376087868 -0.001324852185 C -3.287055157268 2.417803867545 0.058287474561 C -4.112274174377 1.196783087210 0.017471731250 C -1.903892660158 2.287949722592 0.031865407316 H -6.319499656400 0.929899277047 0.030168790228 H -6.396925522438 3.608881205595 0.162858771432 N -1.415178967480 -1.280798460710 0.136033640373 N -1.351731902639 1.057817150786 0.013026162691 H -3.906441057627 4.590804673221 0.176647643286 C -5.474849171553 3.015088055962 0.114454000193 H -1.203101389228 3.125473796366 0.026905176981 H -4.052405600847 -0.980307825966 -0.016824023133 C -5.466182089667 1.608436291349 0.045282375437 C -4.175067898814 3.547531727294 0.120596795269 H -0.296852766354 1.006971610958 -0.038156990537 H -1.961187147438 -2.123383557470 0.056708699677 H -0.365429259063 -1.293485439610 -0.025222244451 C 1.972011946944 0.051504227762 -0.140712580665 C 3.443426434075 0.040184693107 -0.140489476791 C 3.339140889011 -2.403869118960 -0.021130252021 C 4.088217775073 -1.146579554967 -0.076660167439 C 1.932849710920 -2.314356358141 -0.036226547883 H 1.302794056982 -3.216366799606 0.001093201996 H 3.941549682313 1.015873867400 -0.188586738033 O 1.357619882135 1.117456507134 -0.189699388522 N 1.284029376082 -1.164568477558 -0.089716751844 C 5.508697454207 -1.507249528814 -0.023646602422 C 4.251002832609 -3.456083008391 0.080333126123 C 5.581597854584 -2.882236190210 0.079566259979 H 6.336671431424 -0.804018125598 -0.037518945199 H 6.488163023473 -3.477082017389 0.167736238041 H 4.003392713058 -4.508793263426 0.153394931289 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:39:01 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.078653254831 -0.110323000818 0.036530337021 12.000000000000 C -3.494123339081 -0.036376087868 -0.001324852185 12.000000000000 C -3.287055157268 2.417803867545 0.058287474561 12.000000000000 C -4.112274174377 1.196783087210 0.017471731250 12.000000000000 C -1.903892660158 2.287949722592 0.031865407316 12.000000000000 H -6.319499656400 0.929899277047 0.030168790228 1.007825032230 H -6.396925522438 3.608881205595 0.162858771432 1.007825032230 N -1.415178967480 -1.280798460710 0.136033640373 14.003074004430 N -1.351731902639 1.057817150786 0.013026162691 14.003074004430 H -3.906441057627 4.590804673221 0.176647643286 1.007825032230 C -5.474849171553 3.015088055962 0.114454000193 12.000000000000 H -1.203101389228 3.125473796366 0.026905176981 1.007825032230 H -4.052405600847 -0.980307825966 -0.016824023133 1.007825032230 C -5.466182089667 1.608436291349 0.045282375437 12.000000000000 C -4.175067898814 3.547531727294 0.120596795269 12.000000000000 H -0.296852766354 1.006971610958 -0.038156990537 1.007825032230 H -1.961187147438 -2.123383557470 0.056708699677 1.007825032230 H -0.365429259063 -1.293485439610 -0.025222244451 1.007825032230 C 1.972011946944 0.051504227762 -0.140712580665 12.000000000000 C 3.443426434075 0.040184693107 -0.140489476791 12.000000000000 C 3.339140889011 -2.403869118960 -0.021130252021 12.000000000000 C 4.088217775073 -1.146579554967 -0.076660167439 12.000000000000 C 1.932849710920 -2.314356358141 -0.036226547883 12.000000000000 H 1.302794056982 -3.216366799606 0.001093201996 1.007825032230 H 3.941549682313 1.015873867400 -0.188586738033 1.007825032230 O 1.357619882135 1.117456507134 -0.189699388522 15.994914619570 N 1.284029376082 -1.164568477558 -0.089716751844 14.003074004430 C 5.508697454207 -1.507249528814 -0.023646602422 12.000000000000 C 4.251002832609 -3.456083008391 0.080333126123 12.000000000000 C 5.581597854584 -2.882236190210 0.079566259979 12.000000000000 H 6.336671431424 -0.804018125598 -0.037518945199 1.007825032230 H 6.488163023473 -3.477082017389 0.167736238041 1.007825032230 H 4.003392713058 -4.508793263426 0.153394931289 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04758 B = 0.00416 C = 0.00383 [cm^-1] Rotational constants: A = 1426.30295 B = 124.69779 C = 114.75378 [MHz] Nuclear repulsion = 1340.834985348672490 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681573 Total Blocks = 4994 Max Points = 256 Max Functions = 245 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.057 GiB; user supplied 45.755 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46852 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 32.5864 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.140 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1958569383E-04. Reciprocal condition number of the overlap matrix is 6.9934652671E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.96467532200018 -8.56965e+02 3.71684e-04 @DF-RKS iter 1: -856.99028057556109 -2.56053e-02 1.50874e-04 DIIS/ADIIS @DF-RKS iter 2: -856.63573252611457 3.54548e-01 1.45247e-03 DIIS/ADIIS @DF-RKS iter 3: -856.98279173543676 -3.47059e-01 2.66029e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99154541547136 -8.75368e-03 9.38162e-05 DIIS @DF-RKS iter 5: -856.99171022875771 -1.64813e-04 9.15921e-05 DIIS @DF-RKS iter 6: -856.99269867647217 -9.88448e-04 3.14371e-05 DIIS @DF-RKS iter 7: -856.99280112877295 -1.02452e-04 1.36966e-05 DIIS @DF-RKS iter 8: -856.99280938994400 -8.26117e-06 8.20662e-06 DIIS @DF-RKS iter 9: -856.99281255821666 -3.16827e-06 6.29283e-06 DIIS @DF-RKS iter 10: -856.99281613627454 -3.57806e-06 3.71500e-06 DIIS @DF-RKS iter 11: -856.99281749981003 -1.36354e-06 2.08598e-06 DIIS @DF-RKS iter 12: -856.99281796954676 -4.69737e-07 1.01825e-06 DIIS @DF-RKS iter 13: -856.99281810586331 -1.36317e-07 2.64431e-07 DIIS @DF-RKS iter 14: -856.99281811331889 -7.45558e-09 1.25490e-07 DIIS @DF-RKS iter 15: -856.99281811462333 -1.30444e-09 7.42489e-08 DIIS @DF-RKS iter 16: -856.99281811542392 -8.00583e-10 7.28193e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999383860 ; deviation = -6.161e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135246 2A -14.378685 3A -14.338876 4A -14.333907 5A -10.295600 6A -10.276591 7A -10.253466 8A -10.238193 9A -10.217678 10A -10.214001 11A -10.212239 12A -10.206178 13A -10.204922 14A -10.199186 15A -10.189981 16A -10.186459 17A -10.181003 18A -10.173508 19A -10.169673 20A -10.162644 21A -1.055616 22A -0.993045 23A -0.939667 24A -0.907126 25A -0.877631 26A -0.853378 27A -0.786305 28A -0.769618 29A -0.746330 30A -0.737883 31A -0.693190 32A -0.682851 33A -0.642532 34A -0.636616 35A -0.607170 36A -0.589415 37A -0.570181 38A -0.561995 39A -0.540047 40A -0.539401 41A -0.516329 42A -0.499613 43A -0.495470 44A -0.477968 45A -0.471950 46A -0.458370 47A -0.450033 48A -0.441451 49A -0.434640 50A -0.431715 51A -0.430022 52A -0.405314 53A -0.400014 54A -0.387300 55A -0.385027 56A -0.370741 57A -0.367797 58A -0.362172 59A -0.353773 60A -0.334712 61A -0.333703 62A -0.322915 63A -0.298293 64A -0.277564 65A -0.266564 66A -0.252854 67A -0.234434 68A -0.215532 69A -0.153448 Virtual: 70A -0.138695 71A -0.033414 72A -0.026200 73A 0.025503 74A 0.030406 75A 0.052530 76A 0.061901 77A 0.073437 78A 0.080553 79A 0.088390 80A 0.089744 81A 0.094249 82A 0.098706 83A 0.108015 84A 0.119826 85A 0.121265 86A 0.134663 87A 0.146731 88A 0.153834 89A 0.163514 90A 0.165638 91A 0.169955 92A 0.200826 93A 0.214824 94A 0.225153 95A 0.241528 96A 0.247178 97A 0.255642 98A 0.273835 99A 0.281633 100A 0.289457 101A 0.297250 102A 0.313012 103A 0.318130 104A 0.325136 105A 0.350161 106A 0.370384 107A 0.382382 108A 0.389512 109A 0.391479 110A 0.406314 111A 0.415592 112A 0.420866 113A 0.425122 114A 0.432784 115A 0.438253 116A 0.450866 117A 0.465513 118A 0.473498 119A 0.475791 120A 0.479761 121A 0.483656 122A 0.485551 123A 0.485749 124A 0.495948 125A 0.500982 126A 0.502995 127A 0.506849 128A 0.509142 129A 0.511147 130A 0.521620 131A 0.523438 132A 0.538797 133A 0.540322 134A 0.553108 135A 0.556248 136A 0.562774 137A 0.566673 138A 0.583468 139A 0.590566 140A 0.596700 141A 0.598626 142A 0.614243 143A 0.615096 144A 0.620083 145A 0.626412 146A 0.635084 147A 0.640974 148A 0.648884 149A 0.666744 150A 0.680660 151A 0.681991 152A 0.683634 153A 0.693802 154A 0.700477 155A 0.701753 156A 0.704264 157A 0.714047 158A 0.717915 159A 0.724387 160A 0.732647 161A 0.755875 162A 0.773827 163A 0.803275 164A 0.816696 165A 0.819426 166A 0.830853 167A 0.838717 168A 0.840880 169A 0.860863 170A 0.865189 171A 0.880444 172A 0.881550 173A 0.892137 174A 0.899425 175A 0.915454 176A 0.919172 177A 0.924375 178A 0.929141 179A 0.947086 180A 0.952527 181A 0.957685 182A 0.967198 183A 0.990277 184A 0.996114 185A 0.998735 186A 1.010030 187A 1.017373 188A 1.022312 189A 1.032295 190A 1.034734 191A 1.037023 192A 1.037901 193A 1.046685 194A 1.050662 195A 1.059016 196A 1.062485 197A 1.079441 198A 1.107653 199A 1.112130 200A 1.118216 201A 1.135285 202A 1.165806 203A 1.167636 204A 1.173184 205A 1.190958 206A 1.192509 207A 1.213597 208A 1.226663 209A 1.239141 210A 1.244266 211A 1.288931 212A 1.310951 213A 1.314546 214A 1.329820 215A 1.335367 216A 1.350417 217A 1.364450 218A 1.383839 219A 1.395730 220A 1.409886 221A 1.416509 222A 1.425861 223A 1.439755 224A 1.440530 225A 1.454868 226A 1.469652 227A 1.478395 228A 1.496080 229A 1.498513 230A 1.510223 231A 1.514486 232A 1.519413 233A 1.524704 234A 1.543497 235A 1.544355 236A 1.552306 237A 1.556917 238A 1.567416 239A 1.574521 240A 1.591923 241A 1.598083 242A 1.608012 243A 1.615933 244A 1.619537 245A 1.634836 246A 1.639603 247A 1.643925 248A 1.661934 249A 1.672417 250A 1.678870 251A 1.681282 252A 1.690786 253A 1.692141 254A 1.700873 255A 1.703665 256A 1.708808 257A 1.739149 258A 1.743290 259A 1.749175 260A 1.756114 261A 1.774099 262A 1.785527 263A 1.790318 264A 1.796822 265A 1.799741 266A 1.810788 267A 1.815925 268A 1.822465 269A 1.827940 270A 1.859930 271A 1.865019 272A 1.872321 273A 1.876971 274A 1.886272 275A 1.900842 276A 1.905932 277A 1.921883 278A 1.943591 279A 1.956037 280A 1.968665 281A 2.013647 282A 2.030598 283A 2.039411 284A 2.051089 285A 2.057797 286A 2.062139 287A 2.072449 288A 2.081511 289A 2.094090 290A 2.104533 291A 2.122561 292A 2.127288 293A 2.139263 294A 2.150968 295A 2.154663 296A 2.174890 297A 2.180430 298A 2.189969 299A 2.203160 300A 2.220845 301A 2.235705 302A 2.251038 303A 2.260449 304A 2.283355 305A 2.301941 306A 2.350985 307A 2.371460 308A 2.387810 309A 2.400249 310A 2.416187 311A 2.433360 312A 2.448640 313A 2.450935 314A 2.460756 315A 2.470557 316A 2.479088 317A 2.490805 318A 2.500327 319A 2.505081 320A 2.536340 321A 2.548632 322A 2.599959 323A 2.616692 324A 2.627069 325A 2.665654 326A 2.687060 327A 2.723424 328A 2.734975 329A 2.787699 330A 2.802526 331A 2.813026 332A 2.845933 333A 2.896836 334A 2.939808 335A 2.987527 336A 3.029564 337A 3.052904 338A 3.074035 339A 3.224283 340A 3.260801 341A 3.283014 342A 3.400217 343A 3.406049 344A 3.519892 345A 3.579993 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99281811542392 => Energetics <= Nuclear Repulsion Energy = 1340.8349853486724896 One-Electron Energy = -3822.9927363706729011 Two-Electron Energy = 1723.1167329423183219 DFT Exchange-Correlation Energy = -97.9518000357418117 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9928181154239155 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 : 3.3603632 -2.2665375 1.0938257 Dipole Y : 0.5505043 -1.9832224 -1.4327181 Dipole Z : -0.4258420 0.4387810 0.0129391 Magnitude : 1.8025824 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:42:34 2023 Module time: user time = 211.20 seconds = 3.52 minutes system time = 1.10 seconds = 0.02 minutes total time = 213 seconds = 3.55 minutes Total time: user time = 4270.19 seconds = 71.17 minutes system time = 27.44 seconds = 0.46 minutes total time = 4305 seconds = 71.75 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:42:34 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.078653254831 -0.110323000818 0.036530337021 12.000000000000 C -3.494123339081 -0.036376087868 -0.001324852185 12.000000000000 C -3.287055157268 2.417803867545 0.058287474561 12.000000000000 C -4.112274174377 1.196783087210 0.017471731250 12.000000000000 C -1.903892660158 2.287949722592 0.031865407316 12.000000000000 H -6.319499656400 0.929899277047 0.030168790228 1.007825032230 H -6.396925522438 3.608881205595 0.162858771432 1.007825032230 N -1.415178967480 -1.280798460710 0.136033640373 14.003074004430 N -1.351731902639 1.057817150786 0.013026162691 14.003074004430 H -3.906441057627 4.590804673221 0.176647643286 1.007825032230 C -5.474849171553 3.015088055962 0.114454000193 12.000000000000 H -1.203101389228 3.125473796366 0.026905176981 1.007825032230 H -4.052405600847 -0.980307825966 -0.016824023133 1.007825032230 C -5.466182089667 1.608436291349 0.045282375437 12.000000000000 C -4.175067898814 3.547531727294 0.120596795269 12.000000000000 H -0.296852766354 1.006971610958 -0.038156990537 1.007825032230 H -1.961187147438 -2.123383557470 0.056708699677 1.007825032230 H -0.365429259063 -1.293485439610 -0.025222244451 1.007825032230 C 1.972011946944 0.051504227762 -0.140712580665 12.000000000000 C 3.443426434075 0.040184693107 -0.140489476791 12.000000000000 C 3.339140889011 -2.403869118960 -0.021130252021 12.000000000000 C 4.088217775073 -1.146579554967 -0.076660167439 12.000000000000 C 1.932849710920 -2.314356358141 -0.036226547883 12.000000000000 H 1.302794056982 -3.216366799606 0.001093201996 1.007825032230 H 3.941549682313 1.015873867400 -0.188586738033 1.007825032230 O 1.357619882135 1.117456507134 -0.189699388522 15.994914619570 N 1.284029376082 -1.164568477558 -0.089716751844 14.003074004430 C 5.508697454207 -1.507249528814 -0.023646602422 12.000000000000 C 4.251002832609 -3.456083008391 0.080333126123 12.000000000000 C 5.581597854584 -2.882236190210 0.079566259979 12.000000000000 H 6.336671431424 -0.804018125598 -0.037518945199 1.007825032230 H 6.488163023473 -3.477082017389 0.167736238041 1.007825032230 H 4.003392713058 -4.508793263426 0.153394931289 1.007825032230 Nuclear repulsion = 1340.834985348672490 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681573 Total Blocks = 4994 Max Points = 256 Max Functions = 245 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.015684402823 -0.003729066832 0.000497169445 2 -0.012732318146 0.012218214798 -0.000669577394 3 -0.009248006938 -0.006923678347 -0.000102004062 4 0.000981137454 -0.012607902342 -0.001217529206 5 0.021690361142 -0.007272224251 -0.000182170003 6 0.000769567031 -0.003053293753 -0.000137823070 7 -0.004245693475 0.000773063393 0.000303115304 8 -0.009990411282 -0.003503923474 0.002984496640 9 -0.015629498237 0.013324059327 -0.000457098570 10 -0.002528457799 -0.005961406379 0.000119646493 11 0.011988291953 -0.006880582018 -0.000189270774 12 0.000682421375 0.000966860541 0.000115994988 13 -0.000171151921 -0.003369443387 -0.000589516517 14 -0.001472008299 0.002241237262 0.000353161753 15 -0.000185448712 0.018004909507 0.000959824567 16 0.007857924788 0.000372636910 -0.000396321926 17 0.002276315403 0.002655235038 0.001050457175 18 0.007067219010 -0.000171763840 -0.003204185001 19 -0.018601412480 0.020802319594 0.000203486364 20 0.006471473410 -0.011060203647 0.000360154208 21 -0.000280676301 -0.003248581144 -0.001073594222 22 -0.014137303902 0.013522449527 -0.000050535298 23 0.000861138048 -0.001918564848 0.000382434233 24 -0.002485378325 -0.000417653175 -0.000427227421 25 0.000473420253 0.003368504448 -0.000347248416 26 0.011281904214 -0.016475889099 0.000029683460 27 0.001732216057 0.001482070144 0.001182051739 28 0.005166181975 0.005149190599 -0.001266486746 29 -0.000577948231 -0.011711069397 0.001295592876 30 0.001193316346 0.000441880488 -0.000465806117 31 -0.001384299350 -0.000587575453 0.000295159190 32 -0.002256412523 -0.000602972760 0.000772721823 33 -0.000420537157 0.004174535432 -0.000156254078 *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:43:37 2023 Module time: user time = 62.10 seconds = 1.04 minutes system time = 0.60 seconds = 0.01 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 4332.29 seconds = 72.20 minutes system time = 28.04 seconds = 0.47 minutes total time = 4368 seconds = 72.80 minutes ----------------------------------------- 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 -3.92808536 -0.20848026 0.06903233 6.000000 12.000000 -6.60293616 -0.06874084 -0.00250361 6.000000 12.000000 -6.21163401 4.56898713 0.11014736 6.000000 12.000000 -7.77107194 2.26159227 0.03301679 6.000000 12.000000 -3.59783570 4.32359836 0.06021689 1.000000 1.007825 -11.94212360 1.75725496 0.05701075 1.000000 1.007825 -12.08843728 6.81979710 0.30775848 7.000000 14.003074 -2.67430067 -2.42035831 0.25706632 7.000000 14.003074 -2.55440309 1.99898471 0.02461588 1.000000 1.007825 -7.38210372 8.67536353 0.33381567 6.000000 12.000000 -10.34596551 5.69769067 0.21628671 1.000000 1.007825 -2.27353213 5.90628949 0.05084342 1.000000 1.007825 -7.65793673 -1.85251331 -0.03179280 6.000000 12.000000 -10.32958710 3.03950408 0.08557129 6.000000 12.000000 -7.88973488 6.70386339 0.22789491 1.000000 1.007825 -0.56097043 1.90290056 -0.07210626 1.000000 1.007825 -3.70610659 -4.01261338 0.10716391 1.000000 1.007825 -0.69056122 -2.44433323 -0.04766313 6.000000 12.000000 3.72656250 0.09732888 -0.26590824 6.000000 12.000000 6.50713289 0.07593806 -0.26548663 6.000000 12.000000 6.31006177 -4.54265428 -0.03993039 6.000000 12.000000 7.72561194 -2.16672134 -0.14486672 6.000000 12.000000 3.65255660 -4.37349967 -0.06845825 1.000000 1.007825 2.46192397 -6.07805237 0.00206585 1.000000 1.007825 7.44844941 1.91972339 -0.35637729 8.000000 15.994915 2.56552976 2.11168676 -0.35847989 7.000000 14.003074 2.42646386 -2.20071548 -0.16954009 6.000000 12.000000 10.40992950 -2.84828881 -0.04468560 6.000000 12.000000 8.03323111 -6.53105035 0.15180761 6.000000 12.000000 10.54769129 -5.44663703 0.15035844 1.000000 1.007825 11.97457355 -1.51937406 -0.07090053 1.000000 1.007825 12.26085117 -6.57073273 0.31697555 1.000000 1.007825 7.56531580 -8.52038442 0.28987441 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.928085 -2.078653 Y(1) = -0.208480 -0.110323 Z(1) = 0.069032 0.036530 X(2) = -6.602936 -3.494123 Y(2) = -0.068741 -0.036376 Z(2) = -0.002504 -0.001325 X(3) = -6.211634 -3.287055 Y(3) = 4.568987 2.417804 Z(3) = 0.110147 0.058287 X(4) = -7.771072 -4.112274 Y(4) = 2.261592 1.196783 Z(4) = 0.033017 0.017472 X(5) = -3.597836 -1.903893 Y(5) = 4.323598 2.287950 Z(5) = 0.060217 0.031865 X(6) = -11.942124 -6.319500 Y(6) = 1.757255 0.929899 Z(6) = 0.057011 0.030169 X(7) = -12.088437 -6.396926 Y(7) = 6.819797 3.608881 Z(7) = 0.307758 0.162859 X(8) = -2.674301 -1.415179 Y(8) = -2.420358 -1.280798 Z(8) = 0.257066 0.136034 X(9) = -2.554403 -1.351732 Y(9) = 1.998985 1.057817 Z(9) = 0.024616 0.013026 X(10) = -7.382104 -3.906441 Y(10) = 8.675364 4.590805 Z(10) = 0.333816 0.176648 X(11) = -10.345966 -5.474849 Y(11) = 5.697691 3.015088 Z(11) = 0.216287 0.114454 X(12) = -2.273532 -1.203101 Y(12) = 5.906289 3.125474 Z(12) = 0.050843 0.026905 X(13) = -7.657937 -4.052406 Y(13) = -1.852513 -0.980308 Z(13) = -0.031793 -0.016824 X(14) = -10.329587 -5.466182 Y(14) = 3.039504 1.608436 Z(14) = 0.085571 0.045282 X(15) = -7.889735 -4.175068 Y(15) = 6.703863 3.547532 Z(15) = 0.227895 0.120597 X(16) = -0.560970 -0.296853 Y(16) = 1.902901 1.006972 Z(16) = -0.072106 -0.038157 X(17) = -3.706107 -1.961187 Y(17) = -4.012613 -2.123384 Z(17) = 0.107164 0.056709 X(18) = -0.690561 -0.365429 Y(18) = -2.444333 -1.293485 Z(18) = -0.047663 -0.025222 X(19) = 3.726562 1.972012 Y(19) = 0.097329 0.051504 Z(19) = -0.265908 -0.140713 X(20) = 6.507133 3.443426 Y(20) = 0.075938 0.040185 Z(20) = -0.265487 -0.140489 X(21) = 6.310062 3.339141 Y(21) = -4.542654 -2.403869 Z(21) = -0.039930 -0.021130 X(22) = 7.725612 4.088218 Y(22) = -2.166721 -1.146580 Z(22) = -0.144867 -0.076660 X(23) = 3.652557 1.932850 Y(23) = -4.373500 -2.314356 Z(23) = -0.068458 -0.036227 X(24) = 2.461924 1.302794 Y(24) = -6.078052 -3.216367 Z(24) = 0.002066 0.001093 X(25) = 7.448449 3.941550 Y(25) = 1.919723 1.015874 Z(25) = -0.356377 -0.188587 X(26) = 2.565530 1.357620 Y(26) = 2.111687 1.117457 Z(26) = -0.358480 -0.189699 X(27) = 2.426464 1.284029 Y(27) = -2.200715 -1.164568 Z(27) = -0.169540 -0.089717 X(28) = 10.409929 5.508697 Y(28) = -2.848289 -1.507250 Z(28) = -0.044686 -0.023647 X(29) = 8.033231 4.251003 Y(29) = -6.531050 -3.456083 Z(29) = 0.151808 0.080333 X(30) = 10.547691 5.581598 Y(30) = -5.446637 -2.882236 Z(30) = 0.150358 0.079566 X(31) = 11.974574 6.336671 Y(31) = -1.519374 -0.804018 Z(31) = -0.070901 -0.037519 X(32) = 12.260851 6.488163 Y(32) = -6.570733 -3.477082 Z(32) = 0.316976 0.167736 X(33) = 7.565316 4.003393 Y(33) = -8.520384 -4.508793 Z(33) = 0.289874 0.153395 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.07865 -0.12922 -0.01207 -2.09073 Y(1) -0.11032 0.03072 -0.00370 -0.11402 Z(1) 0.03653 -0.00410 0.00131 0.03784 X(2) -3.49412 0.10490 -0.00878 -3.50290 Y(2) -0.03638 -0.10066 -0.00609 -0.04247 Z(2) -0.00132 0.00552 0.00567 0.00434 X(3) -3.28706 0.07619 -0.00410 -3.29115 Y(3) 2.41780 0.05704 0.00027 2.41807 Z(3) 0.05829 0.00084 -0.00089 0.05740 X(4) -4.11227 -0.00808 0.00491 -4.10736 Y(4) 1.19678 0.10387 -0.00003 1.19675 Z(4) 0.01747 0.01003 0.00186 0.01933 X(5) -1.90389 -0.17870 -0.01127 -1.91517 Y(5) 2.28795 0.05991 0.01241 2.30036 Z(5) 0.03187 0.00150 -0.00019 0.03167 X(6) -6.31950 -0.00634 -0.01469 -6.33419 Y(6) 0.92990 0.02516 0.00509 0.93499 Z(6) 0.03017 0.00114 -0.00020 0.02997 X(7) -6.39693 0.03498 -0.00264 -6.39957 Y(7) 3.60888 -0.00637 0.01267 3.62155 Z(7) 0.16286 -0.00250 -0.00015 0.16271 X(8) -1.41518 0.08231 -0.00873 -1.42391 Y(8) -1.28080 0.02887 -0.00323 -1.28403 Z(8) 0.13603 -0.02459 -0.00688 0.12916 X(9) -1.35173 0.12877 0.00133 -1.35040 Y(9) 1.05782 -0.10977 -0.00757 1.05025 Z(9) 0.01303 0.00377 0.00496 0.01799 X(10) -3.90644 0.02083 0.00528 -3.90116 Y(10) 4.59080 0.04911 0.00295 4.59375 Z(10) 0.17665 -0.00099 -0.00226 0.17439 X(11) -5.47485 -0.09877 -0.01855 -5.49340 Y(11) 3.01509 0.05669 0.01046 3.02555 Z(11) 0.11445 0.00156 -0.00095 0.11351 X(12) -1.20310 -0.00562 -0.00996 -1.21306 Y(12) 3.12547 -0.00797 -0.01092 3.11456 Z(12) 0.02691 -0.00096 -0.00266 0.02425 X(13) -4.05241 0.00141 -0.00742 -4.05983 Y(13) -0.98031 0.02776 0.00825 -0.97206 Z(13) -0.01682 0.00486 0.00227 -0.01456 X(14) -5.46618 0.01213 -0.00777 -5.47395 Y(14) 1.60844 -0.01846 0.00975 1.61819 Z(14) 0.04528 -0.00291 -0.00121 0.04408 X(15) -4.17507 0.00153 -0.01133 -4.18640 Y(15) 3.54753 -0.14834 -0.00416 3.54337 Z(15) 0.12060 -0.00791 -0.00180 0.11879 X(16) -0.29685 -0.06474 -0.00269 -0.29954 Y(16) 1.00697 -0.00307 -0.01057 0.99640 Z(16) -0.03816 0.00327 0.00500 -0.03316 X(17) -1.96119 -0.01875 0.00082 -1.96037 Y(17) -2.12338 -0.02188 -0.00170 -2.12508 Z(17) 0.05671 -0.00865 -0.00199 0.05472 X(18) -0.36543 -0.05822 -0.02688 -0.39231 Y(18) -1.29349 0.00142 -0.00062 -1.29411 Z(18) -0.02522 0.02640 -0.00516 -0.03038 X(19) 1.97201 0.15325 0.02319 1.99520 Y(19) 0.05150 -0.17138 -0.01325 0.03825 Z(19) -0.14071 -0.00168 -0.00352 -0.14423 X(20) 3.44343 -0.05332 0.02454 3.46797 Y(20) 0.04018 0.09112 0.00786 0.04805 Z(20) -0.14049 -0.00297 -0.00069 -0.14118 X(21) 3.33914 0.00231 0.00218 3.34132 Y(21) -2.40387 0.02676 0.01130 -2.39257 Z(21) -0.02113 0.00885 0.00061 -0.02052 X(22) 4.08822 0.11647 0.01721 4.10543 Y(22) -1.14658 -0.11141 -0.00686 -1.15344 Z(22) -0.07666 0.00042 -0.00033 -0.07699 X(23) 1.93285 -0.00709 0.00865 1.94150 Y(23) -2.31436 0.01581 0.00054 -2.31382 Z(23) -0.03623 -0.00315 0.00138 -0.03484 X(24) 1.30279 0.02048 0.01630 1.31909 Y(24) -3.21637 0.00344 0.00602 -3.21035 Z(24) 0.00109 0.00352 0.00582 0.00691 X(25) 3.94155 -0.00390 0.01024 3.95179 Y(25) 1.01587 -0.02775 0.00269 1.01856 Z(25) -0.18859 0.00286 0.00056 -0.18802 X(26) 1.35762 -0.09295 -0.00623 1.35139 Y(26) 1.11746 0.13574 0.00959 1.12704 Z(26) -0.18970 -0.00024 0.00098 -0.18872 X(27) 1.28403 -0.01427 0.01390 1.29793 Y(27) -1.16457 -0.01221 -0.00755 -1.17212 Z(27) -0.08972 -0.00974 -0.00697 -0.09669 X(28) 5.50870 -0.04256 0.00970 5.51840 Y(28) -1.50725 -0.04242 -0.00962 -1.51687 Z(28) -0.02365 0.01043 0.00312 -0.02052 X(29) 4.25100 0.00476 0.00127 4.25227 Y(29) -3.45608 0.09648 0.00457 -3.45151 Z(29) 0.08033 -0.01067 -0.00190 0.07843 X(30) 5.58160 -0.00983 0.00807 5.58967 Y(30) -2.88224 -0.00364 0.00208 -2.88016 Z(30) 0.07957 0.00384 -0.00016 0.07941 X(31) 6.33667 0.01140 0.00773 6.34440 Y(31) -0.80402 0.00484 -0.01047 -0.81449 Z(31) -0.03752 -0.00243 0.00032 -0.03720 X(32) 6.48816 0.01859 0.01463 6.50279 Y(32) -3.47708 0.00497 -0.00642 -3.48350 Z(32) 0.16774 -0.00637 -0.00234 0.16540 X(33) 4.00339 0.00346 0.00617 4.00957 Y(33) -4.50879 -0.03439 -0.01022 -4.51901 Z(33) 0.15339 0.00129 -0.00202 0.15138 ------------------------------------------------------------------------------- ==> 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 -856.99281812 -1.89e-03 2.17e-02 6.86e-03 o 5.08e-02 1.59e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.0907282338 -0.1140207117 0.0378364881 C -3.5029041377 -0.0424681263 0.0043424654 C -3.2911528977 2.4180692569 0.0574018061 C -4.1073636301 1.1967525244 0.0193290994 C -1.9151650723 2.3003578088 0.0316735695 H -6.3341897309 0.9349905431 0.0299729576 H -6.3995700816 3.6215468092 0.1627099162 N -1.4239056227 -1.2840322191 0.1291569000 N -1.3504008473 1.0502472042 0.0179872802 H -3.9011636393 4.5937537708 0.1743880333 C -5.4933979350 3.0255485662 0.1135058050 H -1.2130622099 3.1145569542 0.0242498867 H -4.0598274442 -0.9720583512 -0.0145555645 C -5.4739525096 1.6181891868 0.0440752623 C -4.1863953123 3.5433678799 0.1187931222 H -0.2995393272 0.9964023010 -0.0331617547 H -1.9603709619 -2.1250807225 0.0547216899 H -0.3923113077 -1.2941066527 -0.0303846003 C 1.9952031983 0.0382507727 -0.1442339670 C 3.4679710776 0.0480458073 -0.1411829292 C 3.3413230264 -2.3925655183 -0.0205181134 C 4.1054256195 -1.1534419802 -0.0769908837 C 1.9414956859 -2.3138164299 -0.0348420296 H 1.3190902526 -3.2103515669 0.0069121001 H 3.9517908221 1.0185599643 -0.1880249960 O 1.3513850710 1.1270415844 -0.1887157926 N 1.2979269249 -1.1721229398 -0.0966881061 C 5.5184020890 -1.5168721155 -0.0205249382 C 4.2522737924 -3.4515099228 0.0784345337 C 5.5896704496 -2.8801590720 0.0794072177 H 6.3443996042 -0.8144909196 -0.0372037967 H 6.5027928370 -3.4835040793 0.1654005685 H 4.0095651158 -4.5190148079 0.1513782121 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.091862642858 -0.114283354967 0.038155076528 C -3.504038546714 -0.042730769610 0.004661053799 C -3.292287306794 2.417806613667 0.057720394535 C -4.108498039205 1.196489881118 0.019647687790 C -1.916299481383 2.300095165524 0.031992157979 H -6.335324140008 0.934727899854 0.030291546027 H -6.400704490629 3.621284165927 0.163028504600 N -1.425040031721 -1.284294862344 0.129475488392 N -1.351535256395 1.049984560955 0.018305868640 H -3.902298048397 4.593491127535 0.174706621733 C -5.494532344026 3.025285922951 0.113824393409 H -1.214196618964 3.114294310971 0.024568475148 H -4.060961853219 -0.972320994456 -0.014236976078 C -5.475086918639 1.617926543545 0.044393850706 C -4.187529721356 3.543105236627 0.119111710672 H -0.300673736286 0.996139657753 -0.032843166262 H -1.961505370987 -2.125343365733 0.055040278344 H -0.393445716779 -1.294369295954 -0.030066011840 C 1.994068789237 0.037988129409 -0.143915378586 C 3.466836668515 0.047783164020 -0.140864340814 C 3.340188617316 -2.392828161595 -0.020199525011 C 4.104291210441 -1.153704623454 -0.076672295233 C 1.940361276807 -2.314079073210 -0.034523441152 H 1.317955843496 -3.210614210181 0.007230688505 H 3.950656413023 1.018297321054 -0.187706407561 O 1.350250661991 1.126778941080 -0.188397204207 N 1.296792515837 -1.172385583124 -0.096369517641 C 5.517267679913 -1.517134758812 -0.020206349748 C 4.251139383376 -3.451772566101 0.078753122145 C 5.588536040538 -2.880421715304 0.079725806149 H 6.343265195099 -0.814753562869 -0.036885208310 H 6.501658427902 -3.483766722536 0.165719156971 H 4.008430706782 -4.519277451186 0.151696800566 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:43:37 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.091862642858 -0.114283354967 0.038155076528 12.000000000000 C -3.504038546714 -0.042730769610 0.004661053799 12.000000000000 C -3.292287306794 2.417806613667 0.057720394535 12.000000000000 C -4.108498039205 1.196489881118 0.019647687790 12.000000000000 C -1.916299481383 2.300095165524 0.031992157979 12.000000000000 H -6.335324140008 0.934727899854 0.030291546027 1.007825032230 H -6.400704490629 3.621284165927 0.163028504600 1.007825032230 N -1.425040031721 -1.284294862344 0.129475488392 14.003074004430 N -1.351535256395 1.049984560955 0.018305868640 14.003074004430 H -3.902298048397 4.593491127535 0.174706621733 1.007825032230 C -5.494532344026 3.025285922951 0.113824393409 12.000000000000 H -1.214196618964 3.114294310971 0.024568475148 1.007825032230 H -4.060961853219 -0.972320994456 -0.014236976078 1.007825032230 C -5.475086918639 1.617926543545 0.044393850706 12.000000000000 C -4.187529721356 3.543105236627 0.119111710672 12.000000000000 H -0.300673736286 0.996139657753 -0.032843166262 1.007825032230 H -1.961505370987 -2.125343365733 0.055040278344 1.007825032230 H -0.393445716779 -1.294369295954 -0.030066011840 1.007825032230 C 1.994068789237 0.037988129409 -0.143915378586 12.000000000000 C 3.466836668515 0.047783164020 -0.140864340814 12.000000000000 C 3.340188617316 -2.392828161595 -0.020199525011 12.000000000000 C 4.104291210441 -1.153704623454 -0.076672295233 12.000000000000 C 1.940361276807 -2.314079073210 -0.034523441152 12.000000000000 H 1.317955843496 -3.210614210181 0.007230688505 1.007825032230 H 3.950656413023 1.018297321054 -0.187706407561 1.007825032230 O 1.350250661991 1.126778941080 -0.188397204207 15.994914619570 N 1.296792515837 -1.172385583124 -0.096369517641 14.003074004430 C 5.517267679913 -1.517134758812 -0.020206349748 12.000000000000 C 4.251139383376 -3.451772566101 0.078753122145 12.000000000000 C 5.588536040538 -2.880421715304 0.079725806149 12.000000000000 H 6.343265195099 -0.814753562869 -0.036885208310 1.007825032230 H 6.501658427902 -3.483766722536 0.165719156971 1.007825032230 H 4.008430706782 -4.519277451186 0.151696800566 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04747 B = 0.00414 C = 0.00381 [cm^-1] Rotational constants: A = 1422.98959 B = 124.20488 C = 114.31408 [MHz] Nuclear repulsion = 1338.869243512226831 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681620 Total Blocks = 4998 Max Points = 256 Max Functions = 246 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.055 GiB; user supplied 45.758 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46856 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 32.7276 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.136 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1830536025E-04. Reciprocal condition number of the overlap matrix is 6.9798177167E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.97775732057778 -8.56978e+02 4.79048e-04 @DF-RKS iter 1: -856.97688094563682 8.76375e-04 4.00466e-04 DIIS/ADIIS @DF-RKS iter 2: -856.87758263993828 9.92983e-02 1.14376e-03 DIIS/ADIIS @DF-RKS iter 3: -856.97195627477572 -9.43736e-02 3.58563e-04 DIIS/ADIIS @DF-RKS iter 4: -856.82176827636783 1.50188e-01 1.07342e-03 DIIS/ADIIS @DF-RKS iter 5: -856.95990559943687 -1.38137e-01 4.96729e-04 DIIS/ADIIS @DF-RKS iter 6: -856.87144672041427 8.84589e-02 9.22888e-04 DIIS/ADIIS @DF-RKS iter 7: -856.90320870814412 -3.17620e-02 8.04018e-04 DIIS/ADIIS @DF-RKS iter 8: -856.93701579533013 -3.38071e-02 6.40896e-04 DIIS/ADIIS @DF-RKS iter 9: -856.92244516099061 1.45706e-02 7.16568e-04 DIIS/ADIIS @DF-RKS iter 10: -856.99213882701486 -6.96937e-02 9.70646e-05 DIIS @DF-RKS iter 11: -856.99336969927481 -1.23087e-03 2.40809e-05 DIIS @DF-RKS iter 12: -856.99341800663262 -4.83074e-05 1.45448e-05 DIIS @DF-RKS iter 13: -856.99343058853822 -1.25819e-05 1.04452e-05 DIIS @DF-RKS iter 14: -856.99344567710386 -1.50886e-05 2.70206e-06 DIIS @DF-RKS iter 15: -856.99344668383185 -1.00673e-06 5.69376e-07 DIIS @DF-RKS iter 16: -856.99344662553801 5.82938e-08 8.34419e-07 DIIS @DF-RKS iter 17: -856.99344670308642 -7.75484e-08 4.01470e-07 DIIS @DF-RKS iter 18: -856.99344672631196 -2.32255e-08 8.93060e-08 DIIS @DF-RKS iter 19: -856.99344672734048 -1.02852e-09 2.34540e-08 DIIS @DF-RKS iter 20: -856.99344672737084 -3.03544e-11 1.68919e-08 DIIS @DF-RKS iter 21: -856.99344672738334 -1.25056e-11 1.19168e-08 DIIS @DF-RKS iter 22: -856.99344672740085 -1.75078e-11 2.52782e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999483612 ; deviation = -5.164e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.131090 2A -14.377418 3A -14.339631 4A -14.333518 5A -10.294722 6A -10.277689 7A -10.250656 8A -10.238253 9A -10.218827 10A -10.214120 11A -10.213291 12A -10.205610 13A -10.202648 14A -10.198031 15A -10.190221 16A -10.188980 17A -10.182221 18A -10.174618 19A -10.171594 20A -10.166081 21A -1.035843 22A -0.989148 23A -0.940088 24A -0.907257 25A -0.878944 26A -0.853279 27A -0.785203 28A -0.771816 29A -0.747359 30A -0.740069 31A -0.691973 32A -0.680764 33A -0.642611 34A -0.638493 35A -0.606930 36A -0.589652 37A -0.570529 38A -0.561605 39A -0.542132 40A -0.537727 41A -0.515786 42A -0.498891 43A -0.494797 44A -0.479787 45A -0.472718 46A -0.461401 47A -0.449558 48A -0.436997 49A -0.433388 50A -0.430582 51A -0.429696 52A -0.403314 53A -0.396266 54A -0.385336 55A -0.381031 56A -0.374928 57A -0.369027 58A -0.363728 59A -0.354680 60A -0.335652 61A -0.333252 62A -0.321267 63A -0.293338 64A -0.274874 65A -0.266317 66A -0.254530 67A -0.234691 68A -0.218211 69A -0.153407 Virtual: 70A -0.138978 71A -0.032861 72A -0.029395 73A 0.024121 74A 0.028890 75A 0.052923 76A 0.062678 77A 0.072368 78A 0.081108 79A 0.089550 80A 0.091787 81A 0.092425 82A 0.098951 83A 0.107611 84A 0.119686 85A 0.121941 86A 0.133888 87A 0.145777 88A 0.153525 89A 0.161822 90A 0.165923 91A 0.169449 92A 0.201625 93A 0.214059 94A 0.224994 95A 0.241400 96A 0.244862 97A 0.255909 98A 0.274459 99A 0.277928 100A 0.287876 101A 0.296591 102A 0.309802 103A 0.319720 104A 0.325703 105A 0.348646 106A 0.372003 107A 0.383322 108A 0.388604 109A 0.391656 110A 0.406268 111A 0.416366 112A 0.420280 113A 0.422212 114A 0.433483 115A 0.438079 116A 0.451120 117A 0.463315 118A 0.473212 119A 0.475374 120A 0.479207 121A 0.483611 122A 0.486974 123A 0.487530 124A 0.496776 125A 0.500764 126A 0.501810 127A 0.505690 128A 0.507847 129A 0.511200 130A 0.518706 131A 0.520514 132A 0.539196 133A 0.542736 134A 0.552489 135A 0.553220 136A 0.562122 137A 0.565855 138A 0.582941 139A 0.587110 140A 0.595333 141A 0.597282 142A 0.613005 143A 0.613761 144A 0.618382 145A 0.629218 146A 0.635336 147A 0.640248 148A 0.651662 149A 0.668069 150A 0.680001 151A 0.682144 152A 0.684814 153A 0.695449 154A 0.700117 155A 0.703222 156A 0.704366 157A 0.714506 158A 0.718204 159A 0.722953 160A 0.732894 161A 0.756587 162A 0.775545 163A 0.802022 164A 0.815867 165A 0.820440 166A 0.830275 167A 0.838683 168A 0.841566 169A 0.861462 170A 0.863786 171A 0.880381 172A 0.882202 173A 0.891385 174A 0.900799 175A 0.914762 176A 0.918417 177A 0.923700 178A 0.929778 179A 0.946956 180A 0.951444 181A 0.960352 182A 0.967128 183A 0.988421 184A 0.996467 185A 1.000032 186A 1.010139 187A 1.018849 188A 1.023658 189A 1.032642 190A 1.032869 191A 1.033993 192A 1.036643 193A 1.046263 194A 1.050771 195A 1.060799 196A 1.063329 197A 1.080762 198A 1.107040 199A 1.110469 200A 1.116858 201A 1.133609 202A 1.164587 203A 1.166926 204A 1.174189 205A 1.188345 206A 1.190918 207A 1.209566 208A 1.222818 209A 1.240495 210A 1.244580 211A 1.285114 212A 1.311236 213A 1.313983 214A 1.331036 215A 1.331079 216A 1.346530 217A 1.364248 218A 1.384563 219A 1.396358 220A 1.405528 221A 1.413838 222A 1.427060 223A 1.439414 224A 1.440865 225A 1.453098 226A 1.469406 227A 1.478354 228A 1.498771 229A 1.499460 230A 1.509891 231A 1.515029 232A 1.519368 233A 1.524496 234A 1.541449 235A 1.543160 236A 1.553210 237A 1.556493 238A 1.570079 239A 1.577518 240A 1.590694 241A 1.597422 242A 1.608589 243A 1.618543 244A 1.619302 245A 1.636166 246A 1.638664 247A 1.643703 248A 1.661614 249A 1.676219 250A 1.678714 251A 1.682756 252A 1.691248 253A 1.692810 254A 1.702298 255A 1.703497 256A 1.708503 257A 1.739926 258A 1.741648 259A 1.749394 260A 1.752056 261A 1.778697 262A 1.784755 263A 1.789234 264A 1.798128 265A 1.800321 266A 1.808814 267A 1.815437 268A 1.822003 269A 1.829419 270A 1.862395 271A 1.863968 272A 1.870432 273A 1.874830 274A 1.889907 275A 1.902213 276A 1.908903 277A 1.919208 278A 1.937981 279A 1.955665 280A 1.972283 281A 2.015352 282A 2.033725 283A 2.039603 284A 2.051182 285A 2.055213 286A 2.058668 287A 2.070612 288A 2.081647 289A 2.088477 290A 2.104682 291A 2.121969 292A 2.135329 293A 2.141158 294A 2.148545 295A 2.160931 296A 2.173254 297A 2.178146 298A 2.191935 299A 2.205771 300A 2.225596 301A 2.242597 302A 2.259732 303A 2.264746 304A 2.284977 305A 2.303250 306A 2.352927 307A 2.373198 308A 2.396529 309A 2.403083 310A 2.414412 311A 2.432314 312A 2.439171 313A 2.452690 314A 2.461345 315A 2.464384 316A 2.479970 317A 2.489923 318A 2.499674 319A 2.506236 320A 2.531042 321A 2.550261 322A 2.599389 323A 2.615492 324A 2.627241 325A 2.660855 326A 2.692576 327A 2.719434 328A 2.728848 329A 2.790223 330A 2.810034 331A 2.821484 332A 2.852363 333A 2.897480 334A 2.947906 335A 2.984040 336A 3.023938 337A 3.031387 338A 3.074490 339A 3.219224 340A 3.255746 341A 3.287835 342A 3.370247 343A 3.379581 344A 3.502834 345A 3.572992 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99344672740085 => Energetics <= Nuclear Repulsion Energy = 1338.8692435122268307 One-Electron Energy = -3819.1288624475573670 Two-Electron Energy = 1721.2070165285761050 DFT Exchange-Correlation Energy = -97.9408443206460646 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9934467274007375 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 : 3.2824955 -2.2833363 0.9991592 Dipole Y : 0.5513420 -1.9987576 -1.4474156 Dipole Z : -0.4198780 0.4400663 0.0201884 Magnitude : 1.7589027 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:48:04 2023 Module time: user time = 265.25 seconds = 4.42 minutes system time = 1.47 seconds = 0.02 minutes total time = 267 seconds = 4.45 minutes Total time: user time = 4597.79 seconds = 76.63 minutes system time = 29.51 seconds = 0.49 minutes total time = 4635 seconds = 77.25 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:48:04 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.091862642858 -0.114283354967 0.038155076528 12.000000000000 C -3.504038546714 -0.042730769610 0.004661053799 12.000000000000 C -3.292287306794 2.417806613667 0.057720394535 12.000000000000 C -4.108498039205 1.196489881118 0.019647687790 12.000000000000 C -1.916299481383 2.300095165524 0.031992157979 12.000000000000 H -6.335324140008 0.934727899854 0.030291546027 1.007825032230 H -6.400704490629 3.621284165927 0.163028504600 1.007825032230 N -1.425040031721 -1.284294862344 0.129475488392 14.003074004430 N -1.351535256395 1.049984560955 0.018305868640 14.003074004430 H -3.902298048397 4.593491127535 0.174706621733 1.007825032230 C -5.494532344026 3.025285922951 0.113824393409 12.000000000000 H -1.214196618964 3.114294310971 0.024568475148 1.007825032230 H -4.060961853219 -0.972320994456 -0.014236976078 1.007825032230 C -5.475086918639 1.617926543545 0.044393850706 12.000000000000 C -4.187529721356 3.543105236627 0.119111710672 12.000000000000 H -0.300673736286 0.996139657753 -0.032843166262 1.007825032230 H -1.961505370987 -2.125343365733 0.055040278344 1.007825032230 H -0.393445716779 -1.294369295954 -0.030066011840 1.007825032230 C 1.994068789237 0.037988129409 -0.143915378586 12.000000000000 C 3.466836668515 0.047783164020 -0.140864340814 12.000000000000 C 3.340188617316 -2.392828161595 -0.020199525011 12.000000000000 C 4.104291210441 -1.153704623454 -0.076672295233 12.000000000000 C 1.940361276807 -2.314079073210 -0.034523441152 12.000000000000 H 1.317955843496 -3.210614210181 0.007230688505 1.007825032230 H 3.950656413023 1.018297321054 -0.187706407561 1.007825032230 O 1.350250661991 1.126778941080 -0.188397204207 15.994914619570 N 1.296792515837 -1.172385583124 -0.096369517641 14.003074004430 C 5.517267679913 -1.517134758812 -0.020206349748 12.000000000000 C 4.251139383376 -3.451772566101 0.078753122145 12.000000000000 C 5.588536040538 -2.880421715304 0.079725806149 12.000000000000 H 6.343265195099 -0.814753562869 -0.036885208310 1.007825032230 H 6.501658427902 -3.483766722536 0.165719156971 1.007825032230 H 4.008430706782 -4.519277451186 0.151696800566 1.007825032230 Nuclear repulsion = 1338.869243512226603 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681620 Total Blocks = 4998 Max Points = 256 Max Functions = 246 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.007052821567 -0.006084126501 0.000052523527 2 -0.016076826673 0.002541823534 -0.000200222592 3 -0.003752051357 -0.008394334951 -0.000406035750 4 0.015654528074 -0.015254283126 -0.001286200049 5 0.013392881663 0.020437469487 -0.000131302830 6 -0.003797171455 -0.005813333464 -0.000157516063 7 0.002554248018 -0.002688890836 0.000077976440 8 -0.004523197834 -0.007851590407 0.001168448200 9 0.002255100969 -0.000251496314 -0.000403381839 10 0.000085545611 0.001133099453 0.000493160354 11 -0.002584848607 0.000707477980 0.000462170957 12 -0.006039506143 -0.008960050802 0.000067001245 13 0.004208906376 0.003884548105 -0.000586014501 14 -0.002595567089 0.009542565334 0.000200418968 15 -0.002515390261 0.006265829190 0.000489796300 16 0.003947700157 -0.000039047197 -0.000060749068 17 0.005451812441 0.007857143735 0.001524445299 18 -0.001278907958 0.000284888248 -0.001887156714 19 0.004289587037 -0.015168721233 0.001246810702 20 0.013669181001 0.004576595063 0.000073434150 21 -0.010294092456 0.007140020287 -0.001559791114 22 -0.007614636573 -0.001391557412 0.000164900851 23 -0.001463051019 -0.000964350795 0.000923565085 24 0.000337720323 0.004551821921 -0.000509607780 25 -0.003268470469 -0.002581646144 -0.000124415844 26 -0.011917256801 0.018932933807 -0.001194769665 27 0.004341337544 -0.009843535476 0.001067898026 28 0.003184260169 -0.003059748769 -0.000152239733 29 -0.000380985325 -0.004289321345 0.000315514922 30 -0.002116724108 0.015308761439 -0.001551722160 31 -0.002470303086 -0.001566086620 0.000195460167 32 0.003543279429 -0.004043569325 0.001187213587 33 -0.001429846529 -0.004906941400 0.000475710471 *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:49:06 2023 Module time: user time = 60.82 seconds = 1.01 minutes system time = 0.56 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 4658.62 seconds = 77.64 minutes system time = 30.07 seconds = 0.50 minutes total time = 4697 seconds = 78.28 minutes ----------------------------------------- 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 -3.95304749 -0.21596424 0.07210264 6.000000 12.000000 -6.62167319 -0.08074945 0.00880812 6.000000 12.000000 -6.22152134 4.56899232 0.10907574 6.000000 12.000000 -7.76393608 2.26103819 0.03712875 6.000000 12.000000 -3.62128119 4.34654993 0.06045642 1.000000 1.007825 -11.97202754 1.76637973 0.05724273 1.000000 1.007825 -12.09557850 6.84323530 0.30807922 7.000000 14.003074 -2.69293538 -2.42696555 0.24467321 7.000000 14.003074 -2.55403148 1.98418326 0.03459308 1.000000 1.007825 -7.37427457 8.68044019 0.33014767 6.000000 12.000000 -10.38316132 5.71696185 0.21509693 1.000000 1.007825 -2.29449907 5.88516332 0.04642769 1.000000 1.007825 -7.67410571 -1.83742039 -0.02690399 6.000000 12.000000 -10.34641479 3.05743806 0.08389222 6.000000 12.000000 -7.91328432 6.69549853 0.22508851 1.000000 1.007825 -0.56819101 1.88243114 -0.06206459 1.000000 1.007825 -3.70670794 -4.01631688 0.10401105 1.000000 1.007825 -0.74350465 -2.44600347 -0.05681653 6.000000 12.000000 3.76824389 0.07178716 -0.27196065 6.000000 12.000000 6.55137183 0.09029709 -0.26619502 6.000000 12.000000 6.31204169 -4.52178989 -0.03817157 6.000000 12.000000 7.75598633 -2.18018577 -0.14488964 6.000000 12.000000 3.66675140 -4.37297568 -0.06523985 1.000000 1.007825 2.49057559 -6.06718155 0.01366402 1.000000 1.007825 7.46565864 1.92430305 -0.35471370 8.000000 15.994915 2.55160395 2.12930360 -0.35601912 7.000000 14.003074 2.45058270 -2.21548767 -0.18211200 6.000000 12.000000 10.42612488 -2.86696919 -0.03818447 6.000000 12.000000 8.03348916 -6.52290480 0.14882183 6.000000 12.000000 10.56080256 -5.44320817 0.15065994 1.000000 1.007825 11.98703396 -1.53966109 -0.06970294 1.000000 1.007825 12.28635379 -6.58336499 0.31316382 1.000000 1.007825 7.57483623 -8.54019667 0.28666541 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.953047 -2.091863 Y(1) = -0.215964 -0.114283 Z(1) = 0.072103 0.038155 X(2) = -6.621673 -3.504039 Y(2) = -0.080749 -0.042731 Z(2) = 0.008808 0.004661 X(3) = -6.221521 -3.292287 Y(3) = 4.568992 2.417807 Z(3) = 0.109076 0.057720 X(4) = -7.763936 -4.108498 Y(4) = 2.261038 1.196490 Z(4) = 0.037129 0.019648 X(5) = -3.621281 -1.916299 Y(5) = 4.346550 2.300095 Z(5) = 0.060456 0.031992 X(6) = -11.972028 -6.335324 Y(6) = 1.766380 0.934728 Z(6) = 0.057243 0.030292 X(7) = -12.095578 -6.400704 Y(7) = 6.843235 3.621284 Z(7) = 0.308079 0.163029 X(8) = -2.692935 -1.425040 Y(8) = -2.426966 -1.284295 Z(8) = 0.244673 0.129475 X(9) = -2.554031 -1.351535 Y(9) = 1.984183 1.049985 Z(9) = 0.034593 0.018306 X(10) = -7.374275 -3.902298 Y(10) = 8.680440 4.593491 Z(10) = 0.330148 0.174707 X(11) = -10.383161 -5.494532 Y(11) = 5.716962 3.025286 Z(11) = 0.215097 0.113824 X(12) = -2.294499 -1.214197 Y(12) = 5.885163 3.114294 Z(12) = 0.046428 0.024568 X(13) = -7.674106 -4.060962 Y(13) = -1.837420 -0.972321 Z(13) = -0.026904 -0.014237 X(14) = -10.346415 -5.475087 Y(14) = 3.057438 1.617927 Z(14) = 0.083892 0.044394 X(15) = -7.913284 -4.187530 Y(15) = 6.695499 3.543105 Z(15) = 0.225089 0.119112 X(16) = -0.568191 -0.300674 Y(16) = 1.882431 0.996140 Z(16) = -0.062065 -0.032843 X(17) = -3.706708 -1.961505 Y(17) = -4.016317 -2.125343 Z(17) = 0.104011 0.055040 X(18) = -0.743505 -0.393446 Y(18) = -2.446003 -1.294369 Z(18) = -0.056817 -0.030066 X(19) = 3.768244 1.994069 Y(19) = 0.071787 0.037988 Z(19) = -0.271961 -0.143915 X(20) = 6.551372 3.466837 Y(20) = 0.090297 0.047783 Z(20) = -0.266195 -0.140864 X(21) = 6.312042 3.340189 Y(21) = -4.521790 -2.392828 Z(21) = -0.038172 -0.020200 X(22) = 7.755986 4.104291 Y(22) = -2.180186 -1.153705 Z(22) = -0.144890 -0.076672 X(23) = 3.666751 1.940361 Y(23) = -4.372976 -2.314079 Z(23) = -0.065240 -0.034523 X(24) = 2.490576 1.317956 Y(24) = -6.067182 -3.210614 Z(24) = 0.013664 0.007231 X(25) = 7.465659 3.950656 Y(25) = 1.924303 1.018297 Z(25) = -0.354714 -0.187706 X(26) = 2.551604 1.350251 Y(26) = 2.129304 1.126779 Z(26) = -0.356019 -0.188397 X(27) = 2.450583 1.296793 Y(27) = -2.215488 -1.172386 Z(27) = -0.182112 -0.096370 X(28) = 10.426125 5.517268 Y(28) = -2.866969 -1.517135 Z(28) = -0.038184 -0.020206 X(29) = 8.033489 4.251139 Y(29) = -6.522905 -3.451773 Z(29) = 0.148822 0.078753 X(30) = 10.560803 5.588536 Y(30) = -5.443208 -2.880422 Z(30) = 0.150660 0.079726 X(31) = 11.987034 6.343265 Y(31) = -1.539661 -0.814754 Z(31) = -0.069703 -0.036885 X(32) = 12.286354 6.501658 Y(32) = -6.583365 -3.483767 Z(32) = 0.313164 0.165719 X(33) = 7.574836 4.008431 Y(33) = -8.540197 -4.519277 Z(33) = 0.286665 0.151697 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.09186 -0.05811 -0.00348 -2.09534 Y(1) -0.11428 0.05013 -0.00128 -0.11557 Z(1) 0.03816 -0.00043 0.00069 0.03884 X(2) -3.50404 0.13245 -0.00108 -3.50512 Y(2) -0.04273 -0.02094 0.00076 -0.04197 Z(2) 0.00466 0.00165 0.00119 0.00585 X(3) -3.29229 0.03091 0.00088 -3.29141 Y(3) 2.41781 0.06916 0.00217 2.41997 Z(3) 0.05772 0.00335 -0.00009 0.05763 X(4) -4.10850 -0.12897 -0.00220 -4.11069 Y(4) 1.19649 0.12568 0.00328 1.19977 Z(4) 0.01965 0.01060 0.00073 0.02038 X(5) -1.91630 -0.11034 -0.00616 -1.92246 Y(5) 2.30010 -0.16838 -0.00351 2.29658 Z(5) 0.03199 0.00108 -0.00006 0.03193 X(6) -6.33532 0.03128 -0.00310 -6.33843 Y(6) 0.93473 0.04789 0.00320 0.93793 Z(6) 0.03029 0.00130 0.00002 0.03031 X(7) -6.40070 -0.02104 -0.00149 -6.40220 Y(7) 3.62128 0.02215 0.00357 3.62485 Z(7) 0.16303 -0.00064 -0.00002 0.16301 X(8) -1.42504 0.03727 -0.00056 -1.42560 Y(8) -1.28429 0.06469 -0.00134 -1.28563 Z(8) 0.12948 -0.00963 -0.00201 0.12746 X(9) -1.35154 -0.01858 -0.00320 -1.35474 Y(9) 1.04998 0.00207 -0.00034 1.04964 Z(9) 0.01831 0.00332 0.00142 0.01973 X(10) -3.90230 -0.00070 0.00001 -3.90229 Y(10) 4.59349 -0.00934 -0.00124 4.59225 Z(10) 0.17471 -0.00406 -0.00071 0.17400 X(11) -5.49453 0.02130 -0.00279 -5.49732 Y(11) 3.02529 -0.00583 0.00089 3.02617 Z(11) 0.11382 -0.00381 -0.00047 0.11336 X(12) -1.21420 0.04976 -0.00188 -1.21608 Y(12) 3.11429 0.07382 -0.00023 3.11406 Z(12) 0.02457 -0.00055 -0.00063 0.02394 X(13) -4.06096 -0.03468 -0.00314 -4.06411 Y(13) -0.97232 -0.03200 0.00051 -0.97181 Z(13) -0.01424 0.00483 0.00079 -0.01344 X(14) -5.47509 0.02138 -0.00185 -5.47694 Y(14) 1.61793 -0.07862 0.00118 1.61910 Z(14) 0.04439 -0.00165 -0.00017 0.04423 X(15) -4.18753 0.02072 -0.00186 -4.18939 Y(15) 3.54311 -0.05162 -0.00063 3.54248 Z(15) 0.11911 -0.00404 -0.00052 0.11859 X(16) -0.30067 -0.03252 -0.00328 -0.30395 Y(16) 0.99614 0.00032 -0.00205 0.99409 Z(16) -0.03284 0.00050 0.00128 -0.03156 X(17) -1.96151 -0.04492 -0.00136 -1.96287 Y(17) -2.12534 -0.06473 -0.00037 -2.12571 Z(17) 0.05504 -0.01256 -0.00075 0.05429 X(18) -0.39345 0.01054 -0.00617 -0.39962 Y(18) -1.29437 -0.00235 -0.00012 -1.29449 Z(18) -0.03007 0.01555 -0.00110 -0.03117 X(19) 1.99407 -0.03534 0.00364 1.99771 Y(19) 0.03799 0.12497 0.00141 0.03940 Z(19) -0.14392 -0.01027 -0.00126 -0.14517 X(20) 3.46684 -0.11262 0.00085 3.46769 Y(20) 0.04778 -0.03771 -0.00031 0.04747 Z(20) -0.14086 -0.00061 -0.00004 -0.14091 X(21) 3.34019 0.08481 0.00412 3.34430 Y(21) -2.39283 -0.05882 0.00130 -2.39153 Z(21) -0.02020 0.01285 0.00080 -0.01940 X(22) 4.10429 0.06273 0.00687 4.11116 Y(22) -1.15370 0.01146 -0.00215 -1.15586 Z(22) -0.07667 -0.00136 -0.00014 -0.07681 X(23) 1.94036 0.01205 0.00306 1.94342 Y(23) -2.31408 0.00795 -0.00015 -2.31423 Z(23) -0.03452 -0.00761 -0.00007 -0.03460 X(24) 1.31796 -0.00278 0.00317 1.32112 Y(24) -3.21061 -0.03750 -0.00029 -3.21090 Z(24) 0.00723 0.00420 0.00177 0.00900 X(25) 3.95066 0.02693 0.00367 3.95433 Y(25) 1.01830 0.02127 0.00076 1.01906 Z(25) -0.18771 0.00103 0.00023 -0.18747 X(26) 1.35025 0.09818 0.00255 1.35280 Y(26) 1.12678 -0.15598 -0.00282 1.12396 Z(26) -0.18840 0.00984 0.00057 -0.18783 X(27) 1.29679 -0.03577 -0.00026 1.29653 Y(27) -1.17239 0.08110 0.00241 -1.16997 Z(27) -0.09637 -0.00880 -0.00175 -0.09812 X(28) 5.51727 -0.02623 0.00270 5.51997 Y(28) -1.51713 0.02521 -0.00121 -1.51834 Z(28) -0.02021 0.00125 0.00065 -0.01956 X(29) 4.25114 0.00314 0.00171 4.25284 Y(29) -3.45177 0.03534 0.00130 -3.45047 Z(29) 0.07875 -0.00260 -0.00043 0.07833 X(30) 5.58854 0.01744 0.00205 5.59058 Y(30) -2.88042 -0.12612 -0.00394 -2.88436 Z(30) 0.07973 0.01278 0.00035 0.08007 X(31) 6.34327 0.02035 0.00230 6.34557 Y(31) -0.81475 0.01290 -0.00277 -0.81752 Z(31) -0.03689 -0.00161 0.00021 -0.03667 X(32) 6.50166 -0.02919 0.00086 6.50252 Y(32) -3.48377 0.03331 0.00021 -3.48355 Z(32) 0.16572 -0.00978 -0.00089 0.16483 X(33) 4.00843 0.01178 0.00184 4.01027 Y(33) -4.51928 0.04043 0.00085 -4.51843 Z(33) 0.15170 -0.00392 -0.00081 0.15088 ------------------------------------------------------------------------------- ==> 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 -856.99344673 -6.29e-04 2.04e-02 6.17e-03 o 1.30e-02 3.98e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.0953442160 -0.1155659498 0.0388406610 C -3.5051231575 -0.0419715485 0.0058477895 C -3.2914076192 2.4199721571 0.0576338899 C -4.1106947268 1.1997651241 0.0203818877 C -1.9224623774 2.2965806687 0.0319335877 H -6.3384277467 0.9379307099 0.0303097489 H -6.4021958429 3.6248518451 0.1630103842 N -1.4256036062 -1.2856319178 0.1274618725 N -1.3547363726 1.0496402361 0.0197270182 H -3.9022899863 4.5922525598 0.1739979823 C -5.4973232794 3.0261746447 0.1133561406 H -1.2160765336 3.1140612977 0.0239386626 H -4.0641066690 -0.9718120515 -0.0134449839 C -5.4769374423 1.6191044223 0.0442276679 C -4.1893904930 3.5424755806 0.1185918610 H -0.3039528922 0.9940934233 -0.0315623898 H -1.9628678124 -2.1257136173 0.0542934389 H -0.3996151638 -1.2944914666 -0.0311696109 C 1.9977108433 0.0393999554 -0.1451713824 C 3.4676870788 0.0474736558 -0.1409054560 C 3.3443043233 -2.3915298448 -0.0193998133 C 4.1111566293 -1.1558588203 -0.0768121309 C 1.9434234548 -2.3142262971 -0.0345981971 H 1.3211247852 -3.2108997668 0.0090031352 H 3.9543312182 1.0190582344 -0.1874748625 O 1.3528019498 1.1239561666 -0.1878307008 N 1.2965334926 -1.1699731358 -0.0981209264 C 5.5199691188 -1.5183399307 -0.0195577025 C 4.2528446201 -3.4504681260 0.0783257131 C 5.5905836376 -2.8843573780 0.0800732705 H 6.3455679883 -0.8175186054 -0.0366714072 H 6.5025180729 -3.4835522942 0.1648287141 H 4.0102673045 -4.5184322585 0.1508819223 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.095546100454 -0.115400139698 0.038880197257 C -3.505325042025 -0.041805738451 0.005887325679 C -3.291609503698 2.420137967234 0.057673426126 C -4.110896611278 1.199930934179 0.020421423918 C -1.922664261895 2.296746478826 0.031973123910 H -6.338629631179 0.938096519997 0.030349285091 H -6.402397727352 3.625017655188 0.163049920407 N -1.425805490739 -1.285466107732 0.127501408745 N -1.354938257082 1.049806046210 0.019766554378 H -3.902491870774 4.592418369866 0.174037518544 C -5.497525163859 3.026340454795 0.113395676850 H -1.216278418044 3.114227107839 0.023978198804 H -4.064308553487 -0.971646241394 -0.013405447652 C -5.477139326812 1.619270232386 0.044267204076 C -4.189592377534 3.542641390688 0.118631397262 H -0.304154776691 0.994259233402 -0.031522853589 H -1.963069696855 -2.125547807243 0.054332975155 H -0.399817048300 -1.294325656548 -0.031130074683 C 1.997508958835 0.039565765534 -0.145131846174 C 3.467485194348 0.047639465851 -0.140865919739 C 3.344102438844 -2.391364034697 -0.019360277123 C 4.110954744828 -1.155693010182 -0.076772594666 C 1.943221570354 -2.314060486987 -0.034558660850 H 1.320922900678 -3.210733956680 0.009042671401 H 3.954129333708 1.019224044471 -0.187435326296 O 1.352600065307 1.124121976707 -0.187791164626 N 1.296331608125 -1.169807325677 -0.098081390160 C 5.519767234314 -1.518174120581 -0.019518166292 C 4.252642735655 -3.450302315873 0.078365249332 C 5.590381753113 -2.884191567941 0.080112806676 H 6.345366103840 -0.817352795298 -0.036631870957 H 6.502316188401 -3.483386484068 0.164868250371 H 4.010065420040 -4.518266448442 0.150921458530 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:49:06 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.095546100454 -0.115400139698 0.038880197257 12.000000000000 C -3.505325042025 -0.041805738451 0.005887325679 12.000000000000 C -3.291609503698 2.420137967234 0.057673426126 12.000000000000 C -4.110896611278 1.199930934179 0.020421423918 12.000000000000 C -1.922664261895 2.296746478826 0.031973123910 12.000000000000 H -6.338629631179 0.938096519997 0.030349285091 1.007825032230 H -6.402397727352 3.625017655188 0.163049920407 1.007825032230 N -1.425805490739 -1.285466107732 0.127501408745 14.003074004430 N -1.354938257082 1.049806046210 0.019766554378 14.003074004430 H -3.902491870774 4.592418369866 0.174037518544 1.007825032230 C -5.497525163859 3.026340454795 0.113395676850 12.000000000000 H -1.216278418044 3.114227107839 0.023978198804 1.007825032230 H -4.064308553487 -0.971646241394 -0.013405447652 1.007825032230 C -5.477139326812 1.619270232386 0.044267204076 12.000000000000 C -4.189592377534 3.542641390688 0.118631397262 12.000000000000 H -0.304154776691 0.994259233402 -0.031522853589 1.007825032230 H -1.963069696855 -2.125547807243 0.054332975155 1.007825032230 H -0.399817048300 -1.294325656548 -0.031130074683 1.007825032230 C 1.997508958835 0.039565765534 -0.145131846174 12.000000000000 C 3.467485194348 0.047639465851 -0.140865919739 12.000000000000 C 3.344102438844 -2.391364034697 -0.019360277123 12.000000000000 C 4.110954744828 -1.155693010182 -0.076772594666 12.000000000000 C 1.943221570354 -2.314060486987 -0.034558660850 12.000000000000 H 1.320922900678 -3.210733956680 0.009042671401 1.007825032230 H 3.954129333708 1.019224044471 -0.187435326296 1.007825032230 O 1.352600065307 1.124121976707 -0.187791164626 15.994914619570 N 1.296331608125 -1.169807325677 -0.098081390160 14.003074004430 C 5.519767234314 -1.518174120581 -0.019518166292 12.000000000000 C 4.252642735655 -3.450302315873 0.078365249332 12.000000000000 C 5.590381753113 -2.884191567941 0.080112806676 12.000000000000 H 6.345366103840 -0.817352795298 -0.036631870957 1.007825032230 H 6.502316188401 -3.483386484068 0.164868250371 1.007825032230 H 4.010065420040 -4.518266448442 0.150921458530 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04750 B = 0.00414 C = 0.00381 [cm^-1] Rotational constants: A = 1424.09508 B = 124.06570 C = 114.20311 [MHz] Nuclear repulsion = 1338.713490022483711 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681629 Total Blocks = 5003 Max Points = 256 Max Functions = 246 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.054 GiB; user supplied 45.759 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46856 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 32.7561 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.136 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1668020348E-04. Reciprocal condition number of the overlap matrix is 6.9498551218E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99756817570801 -8.56998e+02 1.07405e-04 @DF-RKS iter 1: -856.99417414135166 3.39403e-03 3.58412e-05 DIIS @DF-RKS iter 2: -856.98793552622305 6.23862e-03 2.26208e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99076804440062 -2.83252e-03 1.54648e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99421815870755 -3.45011e-03 1.84563e-05 DIIS @DF-RKS iter 5: -856.99424766660559 -2.95079e-05 1.02989e-05 DIIS @DF-RKS iter 6: -856.99425871790834 -1.10513e-05 4.02759e-06 DIIS @DF-RKS iter 7: -856.99426069799949 -1.98009e-06 1.37427e-06 DIIS @DF-RKS iter 8: -856.99426095678302 -2.58784e-07 2.12086e-07 DIIS @DF-RKS iter 9: -856.99426095590252 8.80505e-10 1.75023e-07 DIIS @DF-RKS iter 10: -856.99426095883291 -2.93039e-09 9.95679e-08 DIIS @DF-RKS iter 11: -856.99426095980868 -9.75774e-10 4.52113e-08 DIIS @DF-RKS iter 12: -856.99426096009267 -2.83990e-10 7.94288e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999523286 ; deviation = -4.767e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.131134 2A -14.377530 3A -14.339426 4A -14.333155 5A -10.294345 6A -10.277490 7A -10.250889 8A -10.238096 9A -10.218593 10A -10.214399 11A -10.213786 12A -10.205452 13A -10.202567 14A -10.197821 15A -10.190136 16A -10.189114 17A -10.181588 18A -10.174767 19A -10.171616 20A -10.166163 21A -1.037172 22A -0.989392 23A -0.938761 24A -0.907594 25A -0.879282 26A -0.853381 27A -0.784715 28A -0.771712 29A -0.747209 30A -0.741008 31A -0.692087 32A -0.680907 33A -0.642789 34A -0.638398 35A -0.606915 36A -0.589224 37A -0.570619 38A -0.561831 39A -0.542492 40A -0.537960 41A -0.515701 42A -0.499442 43A -0.494316 44A -0.480263 45A -0.472560 46A -0.460265 47A -0.449407 48A -0.436919 49A -0.433519 50A -0.430883 51A -0.429922 52A -0.402903 53A -0.396837 54A -0.385654 55A -0.381580 56A -0.375267 57A -0.368934 58A -0.364069 59A -0.354816 60A -0.335257 61A -0.332700 62A -0.321417 63A -0.293305 64A -0.274587 65A -0.266658 66A -0.254335 67A -0.234368 68A -0.218730 69A -0.153697 Virtual: 70A -0.139297 71A -0.033443 72A -0.029076 73A 0.024648 74A 0.029355 75A 0.053158 76A 0.062627 77A 0.072582 78A 0.081181 79A 0.089329 80A 0.091429 81A 0.092591 82A 0.098648 83A 0.107743 84A 0.119890 85A 0.122056 86A 0.133687 87A 0.145669 88A 0.153501 89A 0.162297 90A 0.166146 91A 0.169721 92A 0.201533 93A 0.214712 94A 0.225450 95A 0.240909 96A 0.245025 97A 0.255950 98A 0.274634 99A 0.278766 100A 0.288696 101A 0.296621 102A 0.308945 103A 0.320334 104A 0.324893 105A 0.348877 106A 0.372450 107A 0.383674 108A 0.388593 109A 0.392266 110A 0.405665 111A 0.416304 112A 0.420729 113A 0.422859 114A 0.433703 115A 0.438634 116A 0.450960 117A 0.463702 118A 0.473309 119A 0.475684 120A 0.479850 121A 0.483782 122A 0.486826 123A 0.488318 124A 0.497192 125A 0.500694 126A 0.501545 127A 0.505588 128A 0.507749 129A 0.511346 130A 0.518744 131A 0.520625 132A 0.539702 133A 0.542590 134A 0.553060 135A 0.553574 136A 0.562076 137A 0.565724 138A 0.582959 139A 0.587650 140A 0.595241 141A 0.597319 142A 0.612887 143A 0.613863 144A 0.618382 145A 0.628652 146A 0.635333 147A 0.640212 148A 0.651131 149A 0.667852 150A 0.680113 151A 0.682378 152A 0.684528 153A 0.695547 154A 0.700048 155A 0.702631 156A 0.704543 157A 0.714118 158A 0.718112 159A 0.723009 160A 0.732902 161A 0.756786 162A 0.775711 163A 0.802344 164A 0.815765 165A 0.820603 166A 0.830294 167A 0.838837 168A 0.841796 169A 0.861543 170A 0.863983 171A 0.880667 172A 0.882365 173A 0.891738 174A 0.901053 175A 0.914868 176A 0.918099 177A 0.923675 178A 0.930095 179A 0.947574 180A 0.951421 181A 0.961021 182A 0.967267 183A 0.988735 184A 0.996740 185A 0.999801 186A 1.010160 187A 1.018919 188A 1.023722 189A 1.032821 190A 1.033226 191A 1.033925 192A 1.036899 193A 1.046344 194A 1.051055 195A 1.061033 196A 1.063353 197A 1.080647 198A 1.107920 199A 1.110207 200A 1.116404 201A 1.133798 202A 1.163805 203A 1.166688 204A 1.174446 205A 1.187933 206A 1.191744 207A 1.208882 208A 1.222408 209A 1.240493 210A 1.245465 211A 1.284704 212A 1.311077 213A 1.313843 214A 1.331055 215A 1.331251 216A 1.345961 217A 1.363906 218A 1.385007 219A 1.396347 220A 1.405654 221A 1.413968 222A 1.427308 223A 1.439771 224A 1.441816 225A 1.454099 226A 1.469489 227A 1.478938 228A 1.498833 229A 1.499625 230A 1.509920 231A 1.514591 232A 1.519662 233A 1.524400 234A 1.541307 235A 1.543227 236A 1.553900 237A 1.556722 238A 1.569752 239A 1.578802 240A 1.590861 241A 1.597325 242A 1.608112 243A 1.618657 244A 1.619549 245A 1.636579 246A 1.638677 247A 1.643186 248A 1.661977 249A 1.676221 250A 1.679023 251A 1.683500 252A 1.691910 253A 1.693170 254A 1.702304 255A 1.703926 256A 1.708608 257A 1.740103 258A 1.741568 259A 1.749568 260A 1.751763 261A 1.779076 262A 1.784505 263A 1.789053 264A 1.798296 265A 1.799736 266A 1.809433 267A 1.815082 268A 1.821761 269A 1.829674 270A 1.862852 271A 1.863771 272A 1.870723 273A 1.874957 274A 1.889721 275A 1.903062 276A 1.908752 277A 1.919519 278A 1.938909 279A 1.956067 280A 1.972627 281A 2.015969 282A 2.033407 283A 2.040341 284A 2.051798 285A 2.055231 286A 2.058788 287A 2.070591 288A 2.082643 289A 2.088774 290A 2.105348 291A 2.121518 292A 2.136045 293A 2.140164 294A 2.148157 295A 2.161173 296A 2.174316 297A 2.178815 298A 2.191369 299A 2.206778 300A 2.226068 301A 2.243121 302A 2.259218 303A 2.264781 304A 2.285088 305A 2.302692 306A 2.354149 307A 2.373263 308A 2.395035 309A 2.402648 310A 2.415080 311A 2.435321 312A 2.440902 313A 2.453834 314A 2.461525 315A 2.465208 316A 2.479543 317A 2.490453 318A 2.500035 319A 2.505766 320A 2.532488 321A 2.549361 322A 2.599451 323A 2.616779 324A 2.626970 325A 2.662300 326A 2.690582 327A 2.719495 328A 2.728695 329A 2.788563 330A 2.809155 331A 2.820421 332A 2.849994 333A 2.894648 334A 2.948617 335A 2.984731 336A 3.025899 337A 3.033952 338A 3.072424 339A 3.221885 340A 3.255663 341A 3.287947 342A 3.371704 343A 3.382615 344A 3.504333 345A 3.571504 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99426096009267 => Energetics <= Nuclear Repulsion Energy = 1338.7134900224837111 One-Electron Energy = -3818.8137169587180324 Two-Electron Energy = 1721.0494109675564687 DFT Exchange-Correlation Energy = -97.9434449914149070 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9942609600927881 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 : 3.2946091 -2.2938153 1.0007938 Dipole Y : 0.5495947 -1.9948416 -1.4452469 Dipole Z : -0.4195537 0.4399917 0.0204380 Magnitude : 1.7580513 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:51:58 2023 Module time: user time = 170.47 seconds = 2.84 minutes system time = 0.89 seconds = 0.01 minutes total time = 172 seconds = 2.87 minutes Total time: user time = 4829.35 seconds = 80.49 minutes system time = 30.96 seconds = 0.52 minutes total time = 4869 seconds = 81.15 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:51:58 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.095546100454 -0.115400139698 0.038880197257 12.000000000000 C -3.505325042025 -0.041805738451 0.005887325679 12.000000000000 C -3.291609503698 2.420137967234 0.057673426126 12.000000000000 C -4.110896611278 1.199930934179 0.020421423918 12.000000000000 C -1.922664261895 2.296746478826 0.031973123910 12.000000000000 H -6.338629631179 0.938096519997 0.030349285091 1.007825032230 H -6.402397727352 3.625017655188 0.163049920407 1.007825032230 N -1.425805490739 -1.285466107732 0.127501408745 14.003074004430 N -1.354938257082 1.049806046210 0.019766554378 14.003074004430 H -3.902491870774 4.592418369866 0.174037518544 1.007825032230 C -5.497525163859 3.026340454795 0.113395676850 12.000000000000 H -1.216278418044 3.114227107839 0.023978198804 1.007825032230 H -4.064308553487 -0.971646241394 -0.013405447652 1.007825032230 C -5.477139326812 1.619270232386 0.044267204076 12.000000000000 C -4.189592377534 3.542641390688 0.118631397262 12.000000000000 H -0.304154776691 0.994259233402 -0.031522853589 1.007825032230 H -1.963069696855 -2.125547807243 0.054332975155 1.007825032230 H -0.399817048300 -1.294325656548 -0.031130074683 1.007825032230 C 1.997508958835 0.039565765534 -0.145131846174 12.000000000000 C 3.467485194348 0.047639465851 -0.140865919739 12.000000000000 C 3.344102438844 -2.391364034697 -0.019360277123 12.000000000000 C 4.110954744828 -1.155693010182 -0.076772594666 12.000000000000 C 1.943221570354 -2.314060486987 -0.034558660850 12.000000000000 H 1.320922900678 -3.210733956680 0.009042671401 1.007825032230 H 3.954129333708 1.019224044471 -0.187435326296 1.007825032230 O 1.352600065307 1.124121976707 -0.187791164626 15.994914619570 N 1.296331608125 -1.169807325677 -0.098081390160 14.003074004430 C 5.519767234314 -1.518174120581 -0.019518166292 12.000000000000 C 4.252642735655 -3.450302315873 0.078365249332 12.000000000000 C 5.590381753113 -2.884191567941 0.080112806676 12.000000000000 H 6.345366103840 -0.817352795298 -0.036631870957 1.007825032230 H 6.502316188401 -3.483386484068 0.164868250371 1.007825032230 H 4.010065420040 -4.518266448442 0.150921458530 1.007825032230 Nuclear repulsion = 1338.713490022483711 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681629 Total Blocks = 5003 Max Points = 256 Max Functions = 246 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.004883377747 -0.006091189791 0.000043886190 2 -0.013363672948 0.002088490531 -0.000169147499 3 0.003381319671 -0.006513317438 -0.000484440733 4 0.014197935727 -0.012431273420 -0.001164444086 5 0.004509665520 0.015195282337 -0.000120302913 6 -0.003890595832 -0.005427341390 -0.000141695660 7 0.002349720426 -0.002363205477 0.000128965353 8 -0.000063685663 -0.009027610289 0.000537011180 9 0.002184727115 0.001813106143 -0.000269714650 10 0.000318210389 0.000880969238 0.000481188499 11 -0.003652871088 -0.000137988979 0.000412315329 12 -0.003595391795 -0.006195393361 0.000028370985 13 0.003796961554 0.003119831536 -0.000607565456 14 -0.002448682393 0.009392677206 0.000124181903 15 -0.002532660694 0.004753086952 0.000457114250 16 0.004339190748 -0.000457429237 -0.000072757759 17 0.005410142064 0.008375650634 0.001550085964 18 -0.004546639736 0.000419889196 -0.001284407796 19 0.005376425433 -0.011641048253 0.000853293647 20 0.008496206992 0.005909775399 0.000144891819 21 -0.008500217163 0.007388323373 -0.001253026427 22 -0.002624424728 -0.006287643869 0.000215874868 23 0.000188348324 -0.004860000241 0.001040257920 24 0.000168138967 0.004405120372 -0.000423495095 25 -0.002435539205 -0.001360722411 -0.000181412154 26 -0.010697171673 0.015250847269 -0.000940891257 27 0.001092865428 -0.005351778757 0.000815684401 28 0.001756510208 -0.000285288511 -0.000250108126 29 -0.000794036208 -0.001755473985 -0.000031364138 30 -0.000987655545 0.010992276472 -0.001108857047 31 -0.003207592938 -0.002132226601 0.000184007951 32 0.001966165604 -0.002517292637 0.000968864232 33 -0.001228895613 -0.005139463796 0.000493771503 *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:52:58 2023 Module time: user time = 59.54 seconds = 0.99 minutes system time = 0.52 seconds = 0.01 minutes total time = 60 seconds = 1.00 minutes Total time: user time = 4888.89 seconds = 81.48 minutes system time = 31.48 seconds = 0.52 minutes total time = 4929 seconds = 82.15 minutes ----------------------------------------- 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 -3.96000821 -0.21807466 0.07347292 6.000000 12.000000 -6.62410431 -0.07900140 0.01112543 6.000000 12.000000 -6.22024047 4.57339794 0.10898698 6.000000 12.000000 -7.76846873 2.26754084 0.03859090 6.000000 12.000000 -3.63330889 4.34022182 0.06042045 1.000000 1.007825 -11.97827401 1.77274550 0.05735184 1.000000 1.007825 -12.09877825 6.85029057 0.30811969 7.000000 14.003074 -2.69438189 -2.42917889 0.24094274 7.000000 14.003074 -2.56046222 1.98384591 0.03735337 1.000000 1.007825 -7.37464084 8.67841297 0.32888325 6.000000 12.000000 -10.38881693 5.71895462 0.21428677 1.000000 1.007825 -2.29843310 5.88503633 0.04531223 1.000000 1.007825 -7.68043006 -1.83614529 -0.02533262 6.000000 12.000000 -10.35029328 3.05997726 0.08365289 6.000000 12.000000 -7.91718217 6.69462199 0.22418085 1.000000 1.007825 -0.57476923 1.87887765 -0.05956956 1.000000 1.007825 -3.70966409 -4.01670322 0.10267444 1.000000 1.007825 -0.75554472 -2.44592101 -0.05882732 6.000000 12.000000 3.77474487 0.07476846 -0.27425944 6.000000 12.000000 6.55259736 0.09002554 -0.26619801 6.000000 12.000000 6.31943774 -4.51902309 -0.03658562 6.000000 12.000000 7.76857858 -2.18394327 -0.14507918 6.000000 12.000000 3.67215657 -4.37294056 -0.06530640 1.000000 1.007825 2.49618252 -6.06740784 0.01708817 1.000000 1.007825 7.47222151 1.92605430 -0.35420143 8.000000 15.994915 2.55604368 2.12428267 -0.35487387 7.000000 14.003074 2.44971171 -2.21061547 -0.18534697 6.000000 12.000000 10.43084835 -2.86893330 -0.03688399 6.000000 12.000000 8.03633008 -6.52012643 0.14808886 6.000000 12.000000 10.56429045 -5.45033216 0.15139126 1.000000 1.007825 11.99100410 -1.54457293 -0.06922420 1.000000 1.007825 12.28759678 -6.58264644 0.31155584 1.000000 1.007825 7.57792539 -8.53828615 0.28520022 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.960008 -2.095546 Y(1) = -0.218075 -0.115400 Z(1) = 0.073473 0.038880 X(2) = -6.624104 -3.505325 Y(2) = -0.079001 -0.041806 Z(2) = 0.011125 0.005887 X(3) = -6.220240 -3.291610 Y(3) = 4.573398 2.420138 Z(3) = 0.108987 0.057673 X(4) = -7.768469 -4.110897 Y(4) = 2.267541 1.199931 Z(4) = 0.038591 0.020421 X(5) = -3.633309 -1.922664 Y(5) = 4.340222 2.296746 Z(5) = 0.060420 0.031973 X(6) = -11.978274 -6.338630 Y(6) = 1.772746 0.938097 Z(6) = 0.057352 0.030349 X(7) = -12.098778 -6.402398 Y(7) = 6.850291 3.625018 Z(7) = 0.308120 0.163050 X(8) = -2.694382 -1.425805 Y(8) = -2.429179 -1.285466 Z(8) = 0.240943 0.127501 X(9) = -2.560462 -1.354938 Y(9) = 1.983846 1.049806 Z(9) = 0.037353 0.019767 X(10) = -7.374641 -3.902492 Y(10) = 8.678413 4.592418 Z(10) = 0.328883 0.174038 X(11) = -10.388817 -5.497525 Y(11) = 5.718955 3.026340 Z(11) = 0.214287 0.113396 X(12) = -2.298433 -1.216278 Y(12) = 5.885036 3.114227 Z(12) = 0.045312 0.023978 X(13) = -7.680430 -4.064309 Y(13) = -1.836145 -0.971646 Z(13) = -0.025333 -0.013405 X(14) = -10.350293 -5.477139 Y(14) = 3.059977 1.619270 Z(14) = 0.083653 0.044267 X(15) = -7.917182 -4.189592 Y(15) = 6.694622 3.542641 Z(15) = 0.224181 0.118631 X(16) = -0.574769 -0.304155 Y(16) = 1.878878 0.994259 Z(16) = -0.059570 -0.031523 X(17) = -3.709664 -1.963070 Y(17) = -4.016703 -2.125548 Z(17) = 0.102674 0.054333 X(18) = -0.755545 -0.399817 Y(18) = -2.445921 -1.294326 Z(18) = -0.058827 -0.031130 X(19) = 3.774745 1.997509 Y(19) = 0.074768 0.039566 Z(19) = -0.274259 -0.145132 X(20) = 6.552597 3.467485 Y(20) = 0.090026 0.047639 Z(20) = -0.266198 -0.140866 X(21) = 6.319438 3.344102 Y(21) = -4.519023 -2.391364 Z(21) = -0.036586 -0.019360 X(22) = 7.768579 4.110955 Y(22) = -2.183943 -1.155693 Z(22) = -0.145079 -0.076773 X(23) = 3.672157 1.943222 Y(23) = -4.372941 -2.314060 Z(23) = -0.065306 -0.034559 X(24) = 2.496183 1.320923 Y(24) = -6.067408 -3.210734 Z(24) = 0.017088 0.009043 X(25) = 7.472222 3.954129 Y(25) = 1.926054 1.019224 Z(25) = -0.354201 -0.187435 X(26) = 2.556044 1.352600 Y(26) = 2.124283 1.124122 Z(26) = -0.354874 -0.187791 X(27) = 2.449712 1.296332 Y(27) = -2.210615 -1.169807 Z(27) = -0.185347 -0.098081 X(28) = 10.430848 5.519767 Y(28) = -2.868933 -1.518174 Z(28) = -0.036884 -0.019518 X(29) = 8.036330 4.252643 Y(29) = -6.520126 -3.450302 Z(29) = 0.148089 0.078365 X(30) = 10.564290 5.590382 Y(30) = -5.450332 -2.884192 Z(30) = 0.151391 0.080113 X(31) = 11.991004 6.345366 Y(31) = -1.544573 -0.817353 Z(31) = -0.069224 -0.036632 X(32) = 12.287597 6.502316 Y(32) = -6.582646 -3.483386 Z(32) = 0.311556 0.164868 X(33) = 7.577925 4.010065 Y(33) = -8.538286 -4.518266 Z(33) = 0.285200 0.150921 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.09555 -0.04023 -0.01351 -2.10905 Y(1) -0.11540 0.05018 0.00306 -0.11234 Z(1) 0.03888 -0.00036 0.00204 0.04092 X(2) -3.50533 0.11010 0.00046 -3.50486 Y(2) -0.04181 -0.01721 0.00613 -0.03567 Z(2) 0.00589 0.00139 0.00298 0.00887 X(3) -3.29161 -0.02786 -0.01044 -3.30205 Y(3) 2.42014 0.05366 0.00638 2.42651 Z(3) 0.05767 0.00399 0.00007 0.05774 X(4) -4.11090 -0.11697 -0.01101 -4.12190 Y(4) 1.19993 0.10242 0.00878 1.20871 Z(4) 0.02042 0.00959 0.00235 0.02277 X(5) -1.92266 -0.03715 -0.00878 -1.93145 Y(5) 2.29675 -0.12519 -0.00851 2.28823 Z(5) 0.03197 0.00099 -0.00009 0.03189 X(6) -6.33863 0.03205 -0.00588 -6.34451 Y(6) 0.93810 0.04471 0.01435 0.95245 Z(6) 0.03035 0.00117 0.00016 0.03051 X(7) -6.40240 -0.01936 -0.00379 -6.40618 Y(7) 3.62502 0.01947 0.00961 3.63463 Z(7) 0.16305 -0.00106 -0.00030 0.16275 X(8) -1.42581 0.00052 -0.00825 -1.43405 Y(8) -1.28547 0.07438 -0.00096 -1.28643 Z(8) 0.12750 -0.00442 -0.00329 0.12421 X(9) -1.35494 -0.01800 -0.00928 -1.36422 Y(9) 1.04981 -0.01494 -0.00694 1.04287 Z(9) 0.01977 0.00222 0.00371 0.02348 X(10) -3.90249 -0.00262 -0.00306 -3.90556 Y(10) 4.59242 -0.00726 -0.00554 4.58687 Z(10) 0.17404 -0.00396 -0.00233 0.17171 X(11) -5.49753 0.03009 -0.00521 -5.50273 Y(11) 3.02634 0.00114 0.00465 3.03099 Z(11) 0.11340 -0.00340 -0.00151 0.11188 X(12) -1.21628 0.02962 -0.00829 -1.22457 Y(12) 3.11423 0.05104 -0.00195 3.11228 Z(12) 0.02398 -0.00023 -0.00170 0.02227 X(13) -4.06431 -0.03128 -0.01245 -4.07676 Y(13) -0.97165 -0.02570 0.00051 -0.97114 Z(13) -0.01341 0.00501 0.00268 -0.01072 X(14) -5.47714 0.02017 -0.00739 -5.48453 Y(14) 1.61927 -0.07738 -0.00117 1.61810 Z(14) 0.04427 -0.00102 -0.00021 0.04406 X(15) -4.18959 0.02087 -0.00248 -4.19207 Y(15) 3.54264 -0.03916 0.00222 3.54486 Z(15) 0.11863 -0.00377 -0.00160 0.11703 X(16) -0.30415 -0.03575 -0.01823 -0.32239 Y(16) 0.99426 0.00377 -0.00354 0.99072 Z(16) -0.03152 0.00060 0.00411 -0.02742 X(17) -1.96307 -0.04457 -0.00947 -1.97254 Y(17) -2.12555 -0.06900 -0.00448 -2.13003 Z(17) 0.05433 -0.01277 -0.00289 0.05144 X(18) -0.39982 0.03746 -0.00620 -0.40601 Y(18) -1.29433 -0.00346 -0.00039 -1.29471 Z(18) -0.03113 0.01058 -0.00593 -0.03706 X(19) 1.99751 -0.04429 0.00895 2.00646 Y(19) 0.03957 0.09591 -0.00591 0.03366 Z(19) -0.14513 -0.00703 -0.00241 -0.14754 X(20) 3.46749 -0.07000 0.00454 3.47202 Y(20) 0.04764 -0.04869 -0.00253 0.04511 Z(20) -0.14087 -0.00119 -0.00061 -0.14148 X(21) 3.34410 0.07003 0.01379 3.35789 Y(21) -2.39136 -0.06087 -0.00046 -2.39183 Z(21) -0.01936 0.01032 0.00233 -0.01703 X(22) 4.11095 0.02162 0.01347 4.12442 Y(22) -1.15569 0.05180 0.00370 -1.15199 Z(22) -0.07677 -0.00178 -0.00047 -0.07724 X(23) 1.94322 -0.00155 0.00529 1.94851 Y(23) -2.31406 0.04004 0.00988 -2.30418 Z(23) -0.03456 -0.00857 -0.00108 -0.03564 X(24) 1.32092 -0.00139 0.00860 1.32952 Y(24) -3.21073 -0.03629 -0.00273 -3.21346 Z(24) 0.00904 0.00349 0.00532 0.01436 X(25) 3.95413 0.02007 0.00976 3.96389 Y(25) 1.01922 0.01121 -0.00237 1.01685 Z(25) -0.18744 0.00149 0.00105 -0.18638 X(26) 1.35260 0.08813 0.00804 1.36064 Y(26) 1.12412 -0.12565 -0.00071 1.12342 Z(26) -0.18779 0.00775 0.00085 -0.18694 X(27) 1.29633 -0.00900 -0.00060 1.29574 Y(27) -1.16981 0.04409 0.00586 -1.16394 Z(27) -0.09808 -0.00672 -0.00413 -0.10221 X(28) 5.51977 -0.01447 0.01025 5.53002 Y(28) -1.51817 0.00235 -0.01217 -1.53035 Z(28) -0.01952 0.00206 0.00205 -0.01746 X(29) 4.25264 0.00654 0.00949 4.26214 Y(29) -3.45030 0.01446 -0.00129 -3.45159 Z(29) 0.07837 0.00026 -0.00037 0.07800 X(30) 5.59038 0.00814 0.00199 5.59237 Y(30) -2.88419 -0.09056 -0.00548 -2.88967 Z(30) 0.08011 0.00914 0.00026 0.08037 X(31) 6.34537 0.02643 0.01101 6.35638 Y(31) -0.81735 0.01757 -0.00460 -0.82195 Z(31) -0.03663 -0.00152 0.00081 -0.03582 X(32) 6.50232 -0.01620 0.00258 6.50490 Y(32) -3.48339 0.02074 -0.00049 -3.48387 Z(32) 0.16487 -0.00798 -0.00245 0.16242 X(33) 4.01007 0.01012 0.00519 4.01525 Y(33) -4.51827 0.04234 0.00964 -4.50862 Z(33) 0.15092 -0.00407 -0.00299 0.14793 ------------------------------------------------------------------------------- ==> 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 -856.99426096 -8.14e-04 1.53e-02 5.00e-03 o 3.45e-02 1.19e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.1090539451 -0.1123388646 0.0409155919 C -3.5048605694 -0.0356745833 0.0088693292 C -3.3020458296 2.4265129997 0.0577435210 C -4.1219026292 1.2087120281 0.0227685529 C -1.9314476412 2.2882343224 0.0318870446 H -6.3445055787 0.9524498930 0.0305062244 H -6.4061843476 3.6346268955 0.1627510200 N -1.4340548542 -1.2864256227 0.1242114278 N -1.3642152885 1.0428696055 0.0234759623 H -3.9055560589 4.5868736626 0.1717063998 C -5.5027305806 3.0309859685 0.1118848578 H -1.2245661239 3.1122806380 0.0222745539 H -4.0767602672 -0.9711356205 -0.0107217280 C -5.4845332668 1.6180963909 0.0440614978 C -4.1920705786 3.5448599594 0.1170297075 H -0.3223880096 0.9907231881 -0.0274156522 H -1.9725403225 -2.1300271042 0.0514434355 H -0.4060142941 -1.2947121578 -0.0370623305 C 2.0064611901 0.0336587014 -0.1475382405 C 3.4720215262 0.0451074714 -0.1414805640 C 3.3578910688 -2.3918274411 -0.0170262277 C 4.1244239904 -1.1519881883 -0.0772439064 C 1.9485145778 -2.3041789231 -0.0356376694 H 1.3295244752 -3.2134612121 0.0143610161 H 3.9638901001 1.0168539727 -0.1863804902 O 1.3606437324 1.1234156950 -0.1869388658 N 1.2957359565 -1.1639428703 -0.1022094115 C 5.5300174142 -1.5303481059 -0.0174646307 C 4.2621368632 -3.4515880185 0.0779982269 C 5.5923669596 -2.8896748990 0.0803741671 H 6.3563774350 -0.8219479041 -0.0358212601 H 6.5048985122 -3.4838746629 0.1624187965 H 4.0152516409 -4.5086219809 0.1479321546 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.108892411350 -0.112550085113 0.040907633333 C -3.504699035640 -0.035885803810 0.008861370683 C -3.301884295818 2.426301779159 0.057735562410 C -4.121741095460 1.208500807600 0.022760594327 C -1.931286107427 2.288023101859 0.031879086020 H -6.344344044889 0.952238672419 0.030498265816 H -6.406022813825 3.634415674916 0.162743061465 N -1.433893320469 -1.286636843264 0.124203469263 N -1.364053754760 1.042658384970 0.023468003715 H -3.905394525085 4.586662442054 0.171698441295 C -5.502569046842 3.030774747959 0.111876899237 H -1.224404590143 3.112069417422 0.022266595386 H -4.076598733468 -0.971346841049 -0.010729686589 C -5.484371732978 1.617885170347 0.044053539275 C -4.191909044848 3.544648738835 0.117021748956 H -0.322226475818 0.990511967585 -0.027423610716 H -1.972378788752 -2.130238324736 0.051435476899 H -0.405852760320 -1.294923378304 -0.037070289040 C 2.006622723895 0.033447480881 -0.147546199082 C 3.472183059938 0.044896250849 -0.141488522570 C 3.358052602529 -2.392038661690 -0.017034186212 C 4.124585524211 -1.152199408892 -0.077251864904 C 1.948676111566 -2.304390143614 -0.035645627981 H 1.329686009014 -3.213672432643 0.014353057577 H 3.964051633871 1.016642752151 -0.186388448745 O 1.360805266202 1.123204474468 -0.186946824362 N 1.295897490232 -1.164154090835 -0.102217370044 C 5.530178948011 -1.530559326407 -0.017472589225 C 4.262298396935 -3.451799239027 0.077990268346 C 5.592528493349 -2.889886119523 0.080366208578 H 6.356538968805 -0.822159124692 -0.035829218701 H 6.505060045949 -3.484085883463 0.162410837965 H 4.015413174670 -4.508833201414 0.147924196041 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:52:58 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.108892411350 -0.112550085113 0.040907633333 12.000000000000 C -3.504699035640 -0.035885803810 0.008861370683 12.000000000000 C -3.301884295818 2.426301779159 0.057735562410 12.000000000000 C -4.121741095460 1.208500807600 0.022760594327 12.000000000000 C -1.931286107427 2.288023101859 0.031879086020 12.000000000000 H -6.344344044889 0.952238672419 0.030498265816 1.007825032230 H -6.406022813825 3.634415674916 0.162743061465 1.007825032230 N -1.433893320469 -1.286636843264 0.124203469263 14.003074004430 N -1.364053754760 1.042658384970 0.023468003715 14.003074004430 H -3.905394525085 4.586662442054 0.171698441295 1.007825032230 C -5.502569046842 3.030774747959 0.111876899237 12.000000000000 H -1.224404590143 3.112069417422 0.022266595386 1.007825032230 H -4.076598733468 -0.971346841049 -0.010729686589 1.007825032230 C -5.484371732978 1.617885170347 0.044053539275 12.000000000000 C -4.191909044848 3.544648738835 0.117021748956 12.000000000000 H -0.322226475818 0.990511967585 -0.027423610716 1.007825032230 H -1.972378788752 -2.130238324736 0.051435476899 1.007825032230 H -0.405852760320 -1.294923378304 -0.037070289040 1.007825032230 C 2.006622723895 0.033447480881 -0.147546199082 12.000000000000 C 3.472183059938 0.044896250849 -0.141488522570 12.000000000000 C 3.358052602529 -2.392038661690 -0.017034186212 12.000000000000 C 4.124585524211 -1.152199408892 -0.077251864904 12.000000000000 C 1.948676111566 -2.304390143614 -0.035645627981 12.000000000000 H 1.329686009014 -3.213672432643 0.014353057577 1.007825032230 H 3.964051633871 1.016642752151 -0.186388448745 1.007825032230 O 1.360805266202 1.123204474468 -0.186946824362 15.994914619570 N 1.295897490232 -1.164154090835 -0.102217370044 14.003074004430 C 5.530178948011 -1.530559326407 -0.017472589225 12.000000000000 C 4.262298396935 -3.451799239027 0.077990268346 12.000000000000 C 5.592528493349 -2.889886119523 0.080366208578 12.000000000000 H 6.356538968805 -0.822159124692 -0.035829218701 1.007825032230 H 6.505060045949 -3.484085883463 0.162410837965 1.007825032230 H 4.015413174670 -4.508833201414 0.147924196041 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04761 B = 0.00412 C = 0.00380 [cm^-1] Rotational constants: A = 1427.30765 B = 123.64296 C = 113.86505 [MHz] Nuclear repulsion = 1338.253469164026001 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681657 Total Blocks = 5006 Max Points = 256 Max Functions = 245 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.052 GiB; user supplied 45.761 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46859 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 32.8704 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 4.1351196806E-04. Reciprocal condition number of the overlap matrix is 6.8877812351E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99782734029395 -8.56998e+02 2.44050e-04 @DF-RKS iter 1: -856.99441049786924 3.41684e-03 1.09270e-04 DIIS/ADIIS @DF-RKS iter 2: -856.98618340440805 8.22709e-03 3.08396e-04 DIIS/ADIIS @DF-RKS iter 3: -856.97708661084471 9.09679e-03 3.47229e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99513161632581 -1.80450e-02 3.75662e-05 DIIS @DF-RKS iter 5: -856.99523727547114 -1.05659e-04 1.51459e-05 DIIS @DF-RKS iter 6: -856.99523698767268 2.87798e-07 1.20084e-05 DIIS @DF-RKS iter 7: -856.99525068540368 -1.36977e-05 6.44816e-06 DIIS @DF-RKS iter 8: -856.99525615264236 -5.46724e-06 1.57449e-06 DIIS @DF-RKS iter 9: -856.99525641102116 -2.58379e-07 4.94852e-07 DIIS @DF-RKS iter 10: -856.99525637886904 3.21521e-08 6.15790e-07 DIIS @DF-RKS iter 11: -856.99525641366188 -3.47928e-08 3.45350e-07 DIIS @DF-RKS iter 12: -856.99525643023378 -1.65719e-08 5.59980e-08 DIIS @DF-RKS iter 13: -856.99525643026061 -2.68301e-11 4.99217e-08 DIIS @DF-RKS iter 14: -856.99525643054108 -2.80465e-10 1.52620e-08 DIIS @DF-RKS iter 15: -856.99525643057564 -3.45608e-11 6.92318e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999627037 ; deviation = -3.730e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.130919 2A -14.378007 3A -14.338148 4A -14.335221 5A -10.294640 6A -10.275202 7A -10.253371 8A -10.238369 9A -10.218302 10A -10.215847 11A -10.214978 12A -10.205305 13A -10.203449 14A -10.199382 15A -10.189130 16A -10.188040 17A -10.180493 18A -10.174496 19A -10.169714 20A -10.164427 21A -1.035431 22A -0.991039 23A -0.939841 24A -0.905173 25A -0.882152 26A -0.853609 27A -0.786864 28A -0.771231 29A -0.747869 30A -0.740369 31A -0.693803 32A -0.682084 33A -0.643758 34A -0.638105 35A -0.606819 36A -0.590653 37A -0.570077 38A -0.562228 39A -0.541064 40A -0.539532 41A -0.516761 42A -0.498455 43A -0.494242 44A -0.479302 45A -0.473133 46A -0.457729 47A -0.448783 48A -0.437776 49A -0.434369 50A -0.431209 51A -0.430729 52A -0.405753 53A -0.398046 54A -0.387026 55A -0.382593 56A -0.373302 57A -0.367959 58A -0.363211 59A -0.354183 60A -0.335138 61A -0.332918 62A -0.320486 63A -0.293801 64A -0.276237 65A -0.267993 66A -0.252796 67A -0.235560 68A -0.217858 69A -0.154648 Virtual: 70A -0.140203 71A -0.034341 72A -0.029156 73A 0.024746 74A 0.030448 75A 0.053499 76A 0.063618 77A 0.072092 78A 0.080206 79A 0.088322 80A 0.091346 81A 0.093006 82A 0.099685 83A 0.107712 84A 0.120039 85A 0.121599 86A 0.134605 87A 0.145670 88A 0.152277 89A 0.164117 90A 0.166477 91A 0.170067 92A 0.202317 93A 0.213746 94A 0.225955 95A 0.240241 96A 0.246944 97A 0.255664 98A 0.273863 99A 0.279527 100A 0.289915 101A 0.297762 102A 0.307074 103A 0.321080 104A 0.322808 105A 0.348980 106A 0.372304 107A 0.383551 108A 0.389812 109A 0.394268 110A 0.406556 111A 0.415507 112A 0.421382 113A 0.423358 114A 0.433058 115A 0.440909 116A 0.451396 117A 0.464685 118A 0.473484 119A 0.474567 120A 0.478501 121A 0.484091 122A 0.485421 123A 0.488355 124A 0.496765 125A 0.501117 126A 0.501705 127A 0.506811 128A 0.509466 129A 0.512035 130A 0.518645 131A 0.522134 132A 0.539983 133A 0.542175 134A 0.552216 135A 0.552896 136A 0.562600 137A 0.565435 138A 0.583657 139A 0.588842 140A 0.595348 141A 0.596944 142A 0.611283 143A 0.614831 144A 0.617963 145A 0.627032 146A 0.634265 147A 0.640846 148A 0.650033 149A 0.667433 150A 0.680863 151A 0.681441 152A 0.684333 153A 0.696027 154A 0.700761 155A 0.702310 156A 0.704016 157A 0.715299 158A 0.718914 159A 0.723340 160A 0.733517 161A 0.757102 162A 0.777595 163A 0.802999 164A 0.814766 165A 0.821322 166A 0.830494 167A 0.838480 168A 0.841987 169A 0.862257 170A 0.864460 171A 0.880661 172A 0.882622 173A 0.892154 174A 0.900787 175A 0.915802 176A 0.918339 177A 0.924498 178A 0.929896 179A 0.948059 180A 0.951591 181A 0.961727 182A 0.966468 183A 0.990417 184A 0.997381 185A 1.000267 186A 1.010377 187A 1.019068 188A 1.024202 189A 1.032531 190A 1.034224 191A 1.034996 192A 1.037765 193A 1.047640 194A 1.051224 195A 1.062294 196A 1.063628 197A 1.080424 198A 1.107690 199A 1.110431 200A 1.114922 201A 1.133647 202A 1.164144 203A 1.166929 204A 1.174584 205A 1.187461 206A 1.191760 207A 1.206447 208A 1.220609 209A 1.239211 210A 1.247711 211A 1.283149 212A 1.309103 213A 1.311753 214A 1.328551 215A 1.329699 216A 1.346158 217A 1.363891 218A 1.384201 219A 1.395940 220A 1.405949 221A 1.415329 222A 1.426566 223A 1.440315 224A 1.440866 225A 1.455668 226A 1.469222 227A 1.479534 228A 1.497709 229A 1.500377 230A 1.510573 231A 1.513794 232A 1.521380 233A 1.525146 234A 1.540319 235A 1.542064 236A 1.554539 237A 1.558798 238A 1.569920 239A 1.579040 240A 1.592262 241A 1.599251 242A 1.609418 243A 1.616651 244A 1.619529 245A 1.634545 246A 1.638574 247A 1.643170 248A 1.661363 249A 1.676169 250A 1.681625 251A 1.685342 252A 1.692665 253A 1.694017 254A 1.702897 255A 1.704943 256A 1.708873 257A 1.741541 258A 1.742866 259A 1.747106 260A 1.751766 261A 1.778457 262A 1.785971 263A 1.789539 264A 1.798981 265A 1.801044 266A 1.810153 267A 1.815806 268A 1.822649 269A 1.829672 270A 1.863531 271A 1.867761 272A 1.871176 273A 1.877186 274A 1.888187 275A 1.903425 276A 1.906993 277A 1.920147 278A 1.941394 279A 1.957671 280A 1.973874 281A 2.018930 282A 2.034357 283A 2.039612 284A 2.051289 285A 2.057040 286A 2.060771 287A 2.070987 288A 2.085424 289A 2.094385 290A 2.107900 291A 2.124196 292A 2.132828 293A 2.140687 294A 2.154169 295A 2.161758 296A 2.176818 297A 2.180893 298A 2.192731 299A 2.207432 300A 2.223951 301A 2.242560 302A 2.257001 303A 2.262385 304A 2.285243 305A 2.301644 306A 2.353005 307A 2.375336 308A 2.394826 309A 2.401768 310A 2.418942 311A 2.435171 312A 2.447947 313A 2.457309 314A 2.463987 315A 2.474569 316A 2.482533 317A 2.493336 318A 2.505503 319A 2.507855 320A 2.539228 321A 2.549173 322A 2.603351 323A 2.619326 324A 2.628659 325A 2.663345 326A 2.689452 327A 2.717972 328A 2.727162 329A 2.788027 330A 2.807204 331A 2.816929 332A 2.845742 333A 2.888326 334A 2.939979 335A 2.988583 336A 3.022853 337A 3.031117 338A 3.060003 339A 3.229439 340A 3.261815 341A 3.282651 342A 3.364646 343A 3.380760 344A 3.502212 345A 3.569569 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99525643057564 => Energetics <= Nuclear Repulsion Energy = 1338.2534691640260007 One-Electron Energy = -3817.8680209545273101 Two-Electron Energy = 1720.5700599249521474 DFT Exchange-Correlation Energy = -97.9507645650262759 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9952564305756368 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 : 3.4151759 -2.3200911 1.0950848 Dipole Y : 0.5132553 -1.9898714 -1.4766161 Dipole Z : -0.4184782 0.4357261 0.0172480 Magnitude : 1.8384513 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:56:18 2023 Module time: user time = 198.79 seconds = 3.31 minutes system time = 1.07 seconds = 0.02 minutes total time = 200 seconds = 3.33 minutes Total time: user time = 5087.94 seconds = 84.80 minutes system time = 32.55 seconds = 0.54 minutes total time = 5129 seconds = 85.48 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:56:18 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.108892411350 -0.112550085113 0.040907633333 12.000000000000 C -3.504699035640 -0.035885803810 0.008861370683 12.000000000000 C -3.301884295818 2.426301779159 0.057735562410 12.000000000000 C -4.121741095460 1.208500807600 0.022760594327 12.000000000000 C -1.931286107427 2.288023101859 0.031879086020 12.000000000000 H -6.344344044889 0.952238672419 0.030498265816 1.007825032230 H -6.406022813825 3.634415674916 0.162743061465 1.007825032230 N -1.433893320469 -1.286636843264 0.124203469263 14.003074004430 N -1.364053754760 1.042658384970 0.023468003715 14.003074004430 H -3.905394525085 4.586662442054 0.171698441295 1.007825032230 C -5.502569046842 3.030774747959 0.111876899237 12.000000000000 H -1.224404590143 3.112069417422 0.022266595386 1.007825032230 H -4.076598733468 -0.971346841049 -0.010729686589 1.007825032230 C -5.484371732978 1.617885170347 0.044053539275 12.000000000000 C -4.191909044848 3.544648738835 0.117021748956 12.000000000000 H -0.322226475818 0.990511967585 -0.027423610716 1.007825032230 H -1.972378788752 -2.130238324736 0.051435476899 1.007825032230 H -0.405852760320 -1.294923378304 -0.037070289040 1.007825032230 C 2.006622723895 0.033447480881 -0.147546199082 12.000000000000 C 3.472183059938 0.044896250849 -0.141488522570 12.000000000000 C 3.358052602529 -2.392038661690 -0.017034186212 12.000000000000 C 4.124585524211 -1.152199408892 -0.077251864904 12.000000000000 C 1.948676111566 -2.304390143614 -0.035645627981 12.000000000000 H 1.329686009014 -3.213672432643 0.014353057577 1.007825032230 H 3.964051633871 1.016642752151 -0.186388448745 1.007825032230 O 1.360805266202 1.123204474468 -0.186946824362 15.994914619570 N 1.295897490232 -1.164154090835 -0.102217370044 14.003074004430 C 5.530178948011 -1.530559326407 -0.017472589225 12.000000000000 C 4.262298396935 -3.451799239027 0.077990268346 12.000000000000 C 5.592528493349 -2.889886119523 0.080366208578 12.000000000000 H 6.356538968805 -0.822159124692 -0.035829218701 1.007825032230 H 6.505060045949 -3.484085883463 0.162410837965 1.007825032230 H 4.015413174670 -4.508833201414 0.147924196041 1.007825032230 Nuclear repulsion = 1338.253469164026001 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681657 Total Blocks = 5006 Max Points = 256 Max Functions = 245 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004596763716 0.002841501297 -0.000057815275 2 0.003649731600 0.004945505738 0.000070674970 3 -0.002515838928 -0.000243668319 -0.000295584426 4 0.008996400111 -0.004637038333 -0.000706957516 5 0.003654849157 0.007629009453 -0.000429844352 6 0.001071798751 -0.000230307075 -0.000038038552 7 0.001567053513 -0.001543183321 0.000285571326 8 0.001148346024 -0.008031158061 0.000762072503 9 0.005452518054 -0.004759496251 -0.000120137600 10 -0.000983467753 -0.004406805767 0.000226542249 11 -0.003990243391 0.001254140304 0.000370617577 12 -0.001854649280 -0.002874411742 -0.000003693960 13 -0.000770922976 -0.003141851829 -0.000745304656 14 -0.005416787653 -0.001339639091 -0.000397443921 15 0.003282859288 0.006035957427 0.000553654253 16 -0.000471332206 0.000413276476 0.000117704986 17 0.003520990599 0.005426647144 0.001409603157 18 -0.001348153404 0.000095376890 -0.001491954055 19 0.011925348445 -0.021877469410 0.000901783825 20 0.002794752449 0.003873118688 0.000350896001 21 0.000386555741 0.002012510405 -0.000144430306 22 -0.000807529668 0.000216602737 -0.000630457054 23 -0.001606188597 0.004395079173 0.000086081347 24 -0.002191339972 -0.000676697524 0.000115309296 25 -0.000662038583 -0.000433604257 -0.000157512740 26 -0.013687349515 0.018971462395 -0.000880757105 27 -0.002474254506 -0.000387425568 0.000556951395 28 -0.000637250541 -0.013280009139 0.000753561381 29 0.003783924924 -0.005586941568 0.000095575375 30 -0.006875785316 0.013671181598 -0.001318591725 31 -0.001269919136 0.001334913785 -0.000009108747 32 0.000843308245 -0.001037119409 0.000734699765 33 -0.000077577676 0.001395411182 0.000014649246 *** tstop() called on luna74.fzu.cz at Fri Apr 14 14:57:21 2023 Module time: user time = 61.78 seconds = 1.03 minutes system time = 0.55 seconds = 0.01 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 5149.72 seconds = 85.83 minutes system time = 33.10 seconds = 0.55 minutes total time = 5192 seconds = 86.53 minutes ----------------------------------------- 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 -3.98522909 -0.21268884 0.07730422 6.000000 12.000000 -6.62292133 -0.06781434 0.01674556 6.000000 12.000000 -6.23965702 4.58504586 0.10910440 6.000000 12.000000 -7.78896183 2.28373555 0.04301129 6.000000 12.000000 -3.64960181 4.32373703 0.06024274 1.000000 1.007825 -11.98907269 1.79947030 0.05763337 1.000000 1.007825 -12.10562867 6.86805025 0.30753981 7.000000 14.003074 -2.70966567 -2.43139126 0.23471054 7.000000 14.003074 -2.57768802 1.97033879 0.04434810 1.000000 1.007825 -7.38012606 8.66753585 0.32446303 6.000000 12.000000 -10.39834848 5.72733422 0.21141670 1.000000 1.007825 -2.31378934 5.88095888 0.04207777 1.000000 1.007825 -7.70365513 -1.83557950 -0.02027617 6.000000 12.000000 -10.36396055 3.05735987 0.08324912 6.000000 12.000000 -7.92156004 6.69841533 0.22113906 1.000000 1.007825 -0.60891979 1.87179634 -0.05182311 1.000000 1.007825 -3.72725573 -4.02556702 0.09719896 1.000000 1.007825 -0.76695056 -2.44705054 -0.07005269 6.000000 12.000000 3.79196739 0.06320658 -0.27882191 6.000000 12.000000 6.56147504 0.08484162 -0.26737456 6.000000 12.000000 6.34579973 -4.52029795 -0.03218995 6.000000 12.000000 7.79433702 -2.17734132 -0.14598487 6.000000 12.000000 3.68246416 -4.35466626 -0.06736047 1.000000 1.007825 2.51274239 -6.07296075 0.02712335 1.000000 1.007825 7.49097194 1.92117637 -0.35222312 8.000000 15.994915 2.57154926 2.12254884 -0.35327830 7.000000 14.003074 2.44889134 -2.19993240 -0.19316283 6.000000 12.000000 10.45052364 -2.89233795 -0.03301841 6.000000 12.000000 8.05457664 -6.52295520 0.14738025 6.000000 12.000000 10.56834720 -5.46109330 0.15187012 1.000000 1.007825 12.01211776 -1.55365558 -0.06770741 1.000000 1.007825 12.29278192 -6.58396812 0.30691200 1.000000 1.007825 7.58803118 -8.52045990 0.27953622 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.985229 -2.108892 Y(1) = -0.212689 -0.112550 Z(1) = 0.077304 0.040908 X(2) = -6.622921 -3.504699 Y(2) = -0.067814 -0.035886 Z(2) = 0.016746 0.008861 X(3) = -6.239657 -3.301884 Y(3) = 4.585046 2.426302 Z(3) = 0.109104 0.057736 X(4) = -7.788962 -4.121741 Y(4) = 2.283736 1.208501 Z(4) = 0.043011 0.022761 X(5) = -3.649602 -1.931286 Y(5) = 4.323737 2.288023 Z(5) = 0.060243 0.031879 X(6) = -11.989073 -6.344344 Y(6) = 1.799470 0.952239 Z(6) = 0.057633 0.030498 X(7) = -12.105629 -6.406023 Y(7) = 6.868050 3.634416 Z(7) = 0.307540 0.162743 X(8) = -2.709666 -1.433893 Y(8) = -2.431391 -1.286637 Z(8) = 0.234711 0.124203 X(9) = -2.577688 -1.364054 Y(9) = 1.970339 1.042658 Z(9) = 0.044348 0.023468 X(10) = -7.380126 -3.905395 Y(10) = 8.667536 4.586662 Z(10) = 0.324463 0.171698 X(11) = -10.398348 -5.502569 Y(11) = 5.727334 3.030775 Z(11) = 0.211417 0.111877 X(12) = -2.313789 -1.224405 Y(12) = 5.880959 3.112069 Z(12) = 0.042078 0.022267 X(13) = -7.703655 -4.076599 Y(13) = -1.835580 -0.971347 Z(13) = -0.020276 -0.010730 X(14) = -10.363961 -5.484372 Y(14) = 3.057360 1.617885 Z(14) = 0.083249 0.044054 X(15) = -7.921560 -4.191909 Y(15) = 6.698415 3.544649 Z(15) = 0.221139 0.117022 X(16) = -0.608920 -0.322226 Y(16) = 1.871796 0.990512 Z(16) = -0.051823 -0.027424 X(17) = -3.727256 -1.972379 Y(17) = -4.025567 -2.130238 Z(17) = 0.097199 0.051435 X(18) = -0.766951 -0.405853 Y(18) = -2.447051 -1.294923 Z(18) = -0.070053 -0.037070 X(19) = 3.791967 2.006623 Y(19) = 0.063207 0.033447 Z(19) = -0.278822 -0.147546 X(20) = 6.561475 3.472183 Y(20) = 0.084842 0.044896 Z(20) = -0.267375 -0.141489 X(21) = 6.345800 3.358053 Y(21) = -4.520298 -2.392039 Z(21) = -0.032190 -0.017034 X(22) = 7.794337 4.124586 Y(22) = -2.177341 -1.152199 Z(22) = -0.145985 -0.077252 X(23) = 3.682464 1.948676 Y(23) = -4.354666 -2.304390 Z(23) = -0.067360 -0.035646 X(24) = 2.512742 1.329686 Y(24) = -6.072961 -3.213672 Z(24) = 0.027123 0.014353 X(25) = 7.490972 3.964052 Y(25) = 1.921176 1.016643 Z(25) = -0.352223 -0.186388 X(26) = 2.571549 1.360805 Y(26) = 2.122549 1.123204 Z(26) = -0.353278 -0.186947 X(27) = 2.448891 1.295897 Y(27) = -2.199932 -1.164154 Z(27) = -0.193163 -0.102217 X(28) = 10.450524 5.530179 Y(28) = -2.892338 -1.530559 Z(28) = -0.033018 -0.017473 X(29) = 8.054577 4.262298 Y(29) = -6.522955 -3.451799 Z(29) = 0.147380 0.077990 X(30) = 10.568347 5.592528 Y(30) = -5.461093 -2.889886 Z(30) = 0.151870 0.080366 X(31) = 12.012118 6.356539 Y(31) = -1.553656 -0.822159 Z(31) = -0.067707 -0.035829 X(32) = 12.292782 6.505060 Y(32) = -6.583968 -3.484086 Z(32) = 0.306912 0.162411 X(33) = 7.588031 4.015413 Y(33) = -8.520460 -4.508833 Z(33) = 0.279536 0.147924 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.10889 0.03787 -0.01052 -2.11941 Y(1) -0.11255 -0.02341 0.00230 -0.11025 Z(1) 0.04091 0.00048 0.00155 0.04246 X(2) -3.50470 -0.03007 -0.01130 -3.51600 Y(2) -0.03589 -0.04074 -0.00023 -0.03612 Z(2) 0.00886 -0.00058 0.00277 0.01163 X(3) -3.30188 0.02073 -0.00465 -3.30654 Y(3) 2.42630 0.00201 -0.00131 2.42500 Z(3) 0.05774 0.00244 -0.00017 0.05756 X(4) -4.12174 -0.07412 -0.01587 -4.13761 Y(4) 1.20850 0.03820 0.00148 1.20998 Z(4) 0.02276 0.00582 0.00214 0.02490 X(5) -1.93129 -0.03011 -0.01405 -1.94533 Y(5) 2.28802 -0.06285 -0.00236 2.28566 Z(5) 0.03188 0.00354 0.00085 0.03273 X(6) -6.34434 -0.00883 -0.00893 -6.35327 Y(6) 0.95224 0.00190 0.01158 0.96382 Z(6) 0.03050 0.00031 0.00002 0.03051 X(7) -6.40602 -0.01291 -0.00174 -6.40776 Y(7) 3.63442 0.01271 0.00770 3.64212 Z(7) 0.16274 -0.00235 -0.00082 0.16193 X(8) -1.43389 -0.00946 -0.01009 -1.44399 Y(8) -1.28664 0.06617 -0.00027 -1.28690 Z(8) 0.12420 -0.00628 -0.00121 0.12299 X(9) -1.36405 -0.04492 -0.00701 -1.37106 Y(9) 1.04266 0.03921 -0.00366 1.03900 Z(9) 0.02347 0.00099 0.00296 0.02642 X(10) -3.90539 0.00810 -0.00212 -3.90751 Y(10) 4.58666 0.03631 0.00263 4.58929 Z(10) 0.17170 -0.00187 -0.00232 0.16938 X(11) -5.50257 0.03287 -0.00430 -5.50687 Y(11) 3.03077 -0.01033 0.00595 3.03673 Z(11) 0.11188 -0.00305 -0.00164 0.11024 X(12) -1.22440 0.01528 -0.00734 -1.23174 Y(12) 3.11207 0.02368 -0.00350 3.10857 Z(12) 0.02227 0.00003 -0.00193 0.02034 X(13) -4.07660 0.00635 -0.01064 -4.08724 Y(13) -0.97135 0.02588 0.00657 -0.96478 Z(13) -0.01073 0.00614 0.00315 -0.00758 X(14) -5.48437 0.04463 -0.00409 -5.48846 Y(14) 1.61789 0.01104 0.00605 1.62394 Z(14) 0.04405 0.00327 0.00041 0.04446 X(15) -4.19191 -0.02705 -0.00710 -4.19900 Y(15) 3.54465 -0.04973 -0.00009 3.54456 Z(15) 0.11702 -0.00456 -0.00221 0.11481 X(16) -0.32223 0.00388 -0.01838 -0.34060 Y(16) 0.99051 -0.00340 -0.00474 0.98577 Z(16) -0.02742 -0.00097 0.00461 -0.02281 X(17) -1.97238 -0.02901 -0.01243 -1.98480 Y(17) -2.13024 -0.04471 -0.00879 -2.13903 Z(17) 0.05144 -0.01161 -0.00377 0.04767 X(18) -0.40585 0.01111 -0.00296 -0.40882 Y(18) -1.29492 -0.00079 -0.00105 -1.29597 Z(18) -0.03707 0.01229 -0.00841 -0.04548 X(19) 2.00662 -0.09825 0.00254 2.00916 Y(19) 0.03345 0.18024 0.00103 0.03447 Z(19) -0.14755 -0.00743 -0.00157 -0.14912 X(20) 3.47218 -0.02303 0.00800 3.48018 Y(20) 0.04490 -0.03191 0.00379 0.04868 Z(20) -0.14149 -0.00289 -0.00195 -0.14343 X(21) 3.35805 -0.00318 0.00542 3.36348 Y(21) -2.39204 -0.01658 0.00003 -2.39200 Z(21) -0.01703 0.00119 0.00069 -0.01635 X(22) 4.12459 0.00665 0.01144 4.13602 Y(22) -1.15220 -0.00178 -0.00260 -1.15480 Z(22) -0.07725 0.00519 0.00133 -0.07592 X(23) 1.94868 0.01323 0.00822 1.95690 Y(23) -2.30439 -0.03621 0.00117 -2.30322 Z(23) -0.03565 -0.00071 -0.00026 -0.03591 X(24) 1.32969 0.01805 0.01272 1.34241 Y(24) -3.21367 0.00558 0.00157 -3.21210 Z(24) 0.01435 -0.00095 0.00502 0.01938 X(25) 3.96405 0.00545 0.00926 3.97331 Y(25) 1.01664 0.00357 -0.00565 1.01100 Z(25) -0.18639 0.00130 0.00122 -0.18517 X(26) 1.36081 0.11277 0.01407 1.37487 Y(26) 1.12320 -0.15630 -0.00392 1.11929 Z(26) -0.18695 0.00726 0.00023 -0.18672 X(27) 1.29590 0.02038 0.00350 1.29940 Y(27) -1.16415 0.00319 0.00252 -1.16164 Z(27) -0.10222 -0.00459 -0.00412 -0.10634 X(28) 5.53018 0.00525 0.01266 5.54284 Y(28) -1.53056 0.10941 -0.00037 -1.53093 Z(28) -0.01747 -0.00621 0.00058 -0.01689 X(29) 4.26230 -0.03117 0.00726 4.26956 Y(29) -3.45180 0.04603 0.00151 -3.45029 Z(29) 0.07799 -0.00079 0.00016 0.07815 X(30) 5.59253 0.05665 0.00919 5.60172 Y(30) -2.88989 -0.11263 -0.00902 -2.89891 Z(30) 0.08037 0.01086 0.00014 0.08051 X(31) 6.35654 0.01046 0.01498 6.37152 Y(31) -0.82216 -0.01100 -0.00648 -0.82864 Z(31) -0.03583 0.00008 0.00103 -0.03479 X(32) 6.50506 -0.00695 0.00506 6.51012 Y(32) -3.48409 0.00854 -0.00409 -3.48817 Z(32) 0.16241 -0.00605 -0.00237 0.16004 X(33) 4.01541 0.00064 0.00393 4.01934 Y(33) -4.50883 -0.01150 0.00395 -4.50488 Z(33) 0.14792 -0.00012 -0.00303 0.14489 ------------------------------------------------------------------------------- ==> 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 -856.99525643 -9.95e-04 2.19e-02 4.78e-03 o 3.47e-02 1.19e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.1194092838 -0.1102525530 0.0424622062 C -3.5160010062 -0.0361193124 0.0116334492 C -3.3065382397 2.4249963896 0.0575621112 C -4.1376098564 1.2099833536 0.0249031058 C -1.9453338706 2.2856640553 0.0327339279 H -6.3532723004 0.9638234954 0.0305137905 H -6.4077626942 3.6421201250 0.1619256628 N -1.4439851523 -1.2869020710 0.1229930664 N -1.3710642066 1.0389954024 0.0264247100 H -3.9075097311 4.5892892693 0.1693773925 C -5.5068681213 3.0367278415 0.1102406729 H -1.2317426513 3.1085707496 0.0203386357 H -4.0872383844 -0.9647784791 -0.0075839816 C -5.4884629167 1.6239395210 0.0444636372 C -4.1990044556 3.5445620804 0.1148098869 H -0.3406038730 0.9857674871 -0.0228117957 H -1.9848042111 -2.1390306003 0.0476671493 H -0.4088167444 -1.2959690319 -0.0454823139 C 2.0091589720 0.0344742393 -0.1491198806 C 3.4801841185 0.0486823789 -0.1434343776 C 3.3634752164 -2.3920041598 -0.0163459252 C 4.1360212958 -1.1547981172 -0.0759232120 C 1.9568966950 -2.3032166179 -0.0359063334 H 1.3424105846 -3.2120996806 0.0193764572 H 3.9733131941 1.0109971999 -0.1851656956 O 1.3748714724 1.1192887946 -0.1867188245 N 1.2994007716 -1.1616360461 -0.1063366312 C 5.5428359584 -1.5309269957 -0.0168876511 C 4.2695604596 -3.4502905536 0.0781470608 C 5.6017217773 -2.8989061120 0.0805078432 H 6.3715152181 -0.8286368554 -0.0347946164 H 6.5101192949 -3.4881737232 0.1600364826 H 4.0193435114 -4.5048837142 0.1448896423 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.119143544792 -0.110273413116 0.042474566281 C -3.515735267258 -0.036140172538 0.011645809295 C -3.306272500729 2.424975529391 0.057574471320 C -4.137344117405 1.209962493444 0.024915465911 C -1.945068131626 2.285643195153 0.032746287966 H -6.353006561426 0.963802635216 0.030526150615 H -6.407496955193 3.642099264837 0.161938022887 N -1.443719413290 -1.286922931192 0.123005426534 N -1.370798467686 1.038974542273 0.026437070098 H -3.907243992115 4.589268409120 0.169389752578 C -5.506602382308 3.036706981364 0.110253033038 H -1.231476912366 3.108549889431 0.020350995824 H -4.086972645448 -0.964799339307 -0.007571621521 C -5.488197177784 1.623918660824 0.044475997350 C -4.198738716665 3.544541220220 0.114822247020 H -0.340338134054 0.985746626979 -0.022799435589 H -1.984538472130 -2.139051460487 0.047679509397 H -0.408551005412 -1.295989892109 -0.045469953785 C 2.009424710914 0.034453379116 -0.149107520475 C 3.480449857475 0.048661518762 -0.143422017534 C 3.363740955409 -2.392025019949 -0.016333565090 C 4.136287034768 -1.154818977408 -0.075910851887 C 1.957162433971 -2.303237478071 -0.035893973289 H 1.342676323588 -3.212120540792 0.019388817304 H 3.973578933066 1.010976339784 -0.185153335496 O 1.375137211351 1.119267934410 -0.186706464440 N 1.299666510562 -1.161656906283 -0.106324271145 C 5.543101697381 -1.530947855894 -0.016875291014 C 4.269826198608 -3.450311413765 0.078159420925 C 5.601987516303 -2.898926972183 0.080520203340 H 6.371780957040 -0.828657715515 -0.034782256307 H 6.510385033895 -3.488194583395 0.160048842657 H 4.019609250368 -4.504904574358 0.144902002361 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 14:57:21 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.119143544792 -0.110273413116 0.042474566281 12.000000000000 C -3.515735267258 -0.036140172538 0.011645809295 12.000000000000 C -3.306272500729 2.424975529391 0.057574471320 12.000000000000 C -4.137344117405 1.209962493444 0.024915465911 12.000000000000 C -1.945068131626 2.285643195153 0.032746287966 12.000000000000 H -6.353006561426 0.963802635216 0.030526150615 1.007825032230 H -6.407496955193 3.642099264837 0.161938022887 1.007825032230 N -1.443719413290 -1.286922931192 0.123005426534 14.003074004430 N -1.370798467686 1.038974542273 0.026437070098 14.003074004430 H -3.907243992115 4.589268409120 0.169389752578 1.007825032230 C -5.506602382308 3.036706981364 0.110253033038 12.000000000000 H -1.231476912366 3.108549889431 0.020350995824 1.007825032230 H -4.086972645448 -0.964799339307 -0.007571621521 1.007825032230 C -5.488197177784 1.623918660824 0.044475997350 12.000000000000 C -4.198738716665 3.544541220220 0.114822247020 12.000000000000 H -0.340338134054 0.985746626979 -0.022799435589 1.007825032230 H -1.984538472130 -2.139051460487 0.047679509397 1.007825032230 H -0.408551005412 -1.295989892109 -0.045469953785 1.007825032230 C 2.009424710914 0.034453379116 -0.149107520475 12.000000000000 C 3.480449857475 0.048661518762 -0.143422017534 12.000000000000 C 3.363740955409 -2.392025019949 -0.016333565090 12.000000000000 C 4.136287034768 -1.154818977408 -0.075910851887 12.000000000000 C 1.957162433971 -2.303237478071 -0.035893973289 12.000000000000 H 1.342676323588 -3.212120540792 0.019388817304 1.007825032230 H 3.973578933066 1.010976339784 -0.185153335496 1.007825032230 O 1.375137211351 1.119267934410 -0.186706464440 15.994914619570 N 1.299666510562 -1.161656906283 -0.106324271145 14.003074004430 C 5.543101697381 -1.530947855894 -0.016875291014 12.000000000000 C 4.269826198608 -3.450311413765 0.078159420925 12.000000000000 C 5.601987516303 -2.898926972183 0.080520203340 12.000000000000 H 6.371780957040 -0.828657715515 -0.034782256307 1.007825032230 H 6.510385033895 -3.488194583395 0.160048842657 1.007825032230 H 4.019609250368 -4.504904574358 0.144902002361 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04758 B = 0.00411 C = 0.00379 [cm^-1] Rotational constants: A = 1426.30720 B = 123.19119 C = 113.47546 [MHz] Nuclear repulsion = 1337.183666931639891 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681690 Total Blocks = 5014 Max Points = 256 Max Functions = 245 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.050 GiB; user supplied 45.766 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46864 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.0015 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.128 [GiB]. Minimum eigenvalue in the overlap matrix is 4.0890165575E-04. Reciprocal condition number of the overlap matrix is 6.8043730503E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00008066485532 -8.57000e+02 2.26682e-04 @DF-RKS iter 1: -856.99506415220094 5.01651e-03 9.97524e-05 DIIS @DF-RKS iter 2: -856.78403444539777 2.11030e-01 1.20348e-03 DIIS/ADIIS @DF-RKS iter 3: -856.98710967243164 -2.03075e-01 2.56301e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99584084094556 -8.73117e-03 3.24021e-05 DIIS @DF-RKS iter 5: -856.99591645673434 -7.56158e-05 1.60872e-05 DIIS @DF-RKS iter 6: -856.99591303557952 3.42115e-06 1.29214e-05 DIIS @DF-RKS iter 7: -856.99592439253433 -1.13570e-05 8.67228e-06 DIIS @DF-RKS iter 8: -856.99593009155910 -5.69902e-06 5.95418e-06 DIIS @DF-RKS iter 9: -856.99593279321880 -2.70166e-06 4.11228e-06 DIIS @DF-RKS iter 10: -856.99593520746782 -2.41425e-06 5.80670e-07 DIIS @DF-RKS iter 11: -856.99593525256512 -4.50973e-08 9.71462e-08 DIIS @DF-RKS iter 12: -856.99593525306113 -4.96016e-10 3.95892e-08 DIIS @DF-RKS iter 13: -856.99593525324315 -1.82013e-10 1.39687e-08 DIIS @DF-RKS iter 14: -856.99593525324622 -3.06954e-12 8.44643e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999762650 ; deviation = -2.374e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.131236 2A -14.377607 3A -14.338216 4A -14.335474 5A -10.294699 6A -10.274495 7A -10.253938 8A -10.237379 9A -10.218881 10A -10.216703 11A -10.216039 12A -10.206194 13A -10.205179 14A -10.199750 15A -10.187694 16A -10.186910 17A -10.179611 18A -10.173688 19A -10.169127 20A -10.163070 21A -1.039870 22A -0.991096 23A -0.939570 24A -0.902520 25A -0.881838 26A -0.854051 27A -0.785550 28A -0.769915 29A -0.748679 30A -0.741579 31A -0.693847 32A -0.681757 33A -0.644797 34A -0.637506 35A -0.607153 36A -0.590739 37A -0.569309 38A -0.562983 39A -0.539706 40A -0.539044 41A -0.516154 42A -0.498269 43A -0.494685 44A -0.478911 45A -0.474294 46A -0.455866 47A -0.448581 48A -0.438325 49A -0.434896 50A -0.432807 51A -0.430608 52A -0.405425 53A -0.399429 54A -0.387502 55A -0.383672 56A -0.374042 57A -0.367197 58A -0.363792 59A -0.354122 60A -0.333944 61A -0.333009 62A -0.319508 63A -0.294866 64A -0.276010 65A -0.268028 66A -0.251891 67A -0.235626 68A -0.218239 69A -0.154738 Virtual: 70A -0.140346 71A -0.035748 72A -0.028491 73A 0.025802 74A 0.031320 75A 0.053301 76A 0.062134 77A 0.072337 78A 0.080674 79A 0.088824 80A 0.091175 81A 0.094660 82A 0.099647 83A 0.107963 84A 0.120197 85A 0.121847 86A 0.134542 87A 0.146318 88A 0.151312 89A 0.164858 90A 0.166029 91A 0.169724 92A 0.201996 93A 0.213003 94A 0.224729 95A 0.238949 96A 0.247781 97A 0.254840 98A 0.272947 99A 0.280239 100A 0.290078 101A 0.298523 102A 0.307388 103A 0.321456 104A 0.322795 105A 0.349285 106A 0.372802 107A 0.383422 108A 0.389555 109A 0.394046 110A 0.406553 111A 0.414625 112A 0.421835 113A 0.423233 114A 0.432898 115A 0.440872 116A 0.451896 117A 0.465040 118A 0.473936 119A 0.475176 120A 0.478973 121A 0.484770 122A 0.485178 123A 0.488648 124A 0.496754 125A 0.501468 126A 0.502493 127A 0.507084 128A 0.509983 129A 0.512702 130A 0.519270 131A 0.523370 132A 0.540585 133A 0.541472 134A 0.552145 135A 0.552858 136A 0.562666 137A 0.565078 138A 0.584273 139A 0.589251 140A 0.596133 141A 0.596851 142A 0.612611 143A 0.615742 144A 0.617659 145A 0.625114 146A 0.634104 147A 0.641359 148A 0.651602 149A 0.666588 150A 0.680677 151A 0.680970 152A 0.683838 153A 0.695520 154A 0.700210 155A 0.702013 156A 0.704778 157A 0.716063 158A 0.719915 159A 0.722934 160A 0.732761 161A 0.757319 162A 0.776039 163A 0.805342 164A 0.814972 165A 0.820820 166A 0.831083 167A 0.838095 168A 0.842840 169A 0.861416 170A 0.864612 171A 0.880407 172A 0.882170 173A 0.892657 174A 0.900197 175A 0.914680 176A 0.918050 177A 0.924927 178A 0.930257 179A 0.948404 180A 0.952492 181A 0.962079 182A 0.965438 183A 0.991310 184A 0.997149 185A 0.999208 186A 1.010073 187A 1.018056 188A 1.023313 189A 1.032691 190A 1.034201 191A 1.034805 192A 1.038563 193A 1.048825 194A 1.052189 195A 1.061088 196A 1.063472 197A 1.079840 198A 1.106541 199A 1.111036 200A 1.113631 201A 1.133850 202A 1.164754 203A 1.165844 204A 1.174498 205A 1.187467 206A 1.192774 207A 1.204479 208A 1.219970 209A 1.237772 210A 1.248721 211A 1.281627 212A 1.306533 213A 1.309953 214A 1.325865 215A 1.330031 216A 1.347095 217A 1.363941 218A 1.383946 219A 1.394784 220A 1.405370 221A 1.416772 222A 1.426070 223A 1.438462 224A 1.440594 225A 1.454294 226A 1.470248 227A 1.478499 228A 1.497267 229A 1.498896 230A 1.511804 231A 1.513976 232A 1.522708 233A 1.525252 234A 1.540467 235A 1.542946 236A 1.554318 237A 1.558756 238A 1.568266 239A 1.579889 240A 1.591873 241A 1.598662 242A 1.609083 243A 1.617115 244A 1.622902 245A 1.634592 246A 1.638982 247A 1.643228 248A 1.661245 249A 1.675704 250A 1.682229 251A 1.684758 252A 1.693072 253A 1.694577 254A 1.702925 255A 1.705450 256A 1.707343 257A 1.742162 258A 1.744081 259A 1.746989 260A 1.750698 261A 1.774839 262A 1.784607 263A 1.787796 264A 1.798847 265A 1.801901 266A 1.809146 267A 1.816208 268A 1.822748 269A 1.829995 270A 1.861650 271A 1.868371 272A 1.871098 273A 1.878198 274A 1.890541 275A 1.904621 276A 1.909408 277A 1.920129 278A 1.943344 279A 1.958566 280A 1.974849 281A 2.017724 282A 2.030341 283A 2.039867 284A 2.051107 285A 2.057330 286A 2.061198 287A 2.071927 288A 2.084662 289A 2.095930 290A 2.108781 291A 2.126498 292A 2.134462 293A 2.140336 294A 2.153033 295A 2.162586 296A 2.177217 297A 2.183741 298A 2.197198 299A 2.207763 300A 2.225507 301A 2.243305 302A 2.259556 303A 2.261829 304A 2.284136 305A 2.298008 306A 2.347504 307A 2.374189 308A 2.393340 309A 2.402242 310A 2.420724 311A 2.437709 312A 2.451275 313A 2.456524 314A 2.465113 315A 2.477300 316A 2.483106 317A 2.493123 318A 2.506589 319A 2.509419 320A 2.540599 321A 2.551717 322A 2.607583 323A 2.618650 324A 2.630238 325A 2.663823 326A 2.689304 327A 2.717704 328A 2.723940 329A 2.788514 330A 2.808801 331A 2.818997 332A 2.846004 333A 2.886006 334A 2.937919 335A 2.986423 336A 3.022438 337A 3.031910 338A 3.046334 339A 3.230486 340A 3.264164 341A 3.281088 342A 3.367951 343A 3.389722 344A 3.504966 345A 3.567746 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99593525324622 => Energetics <= Nuclear Repulsion Energy = 1337.1836669316398911 One-Electron Energy = -3815.7260511842305277 Two-Electron Energy = 1719.5003912381660029 DFT Exchange-Correlation Energy = -97.9539422388215257 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9959352532462162 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 : 3.4916608 -2.3341608 1.1575001 Dipole Y : 0.5024467 -1.9904079 -1.4879611 Dipole Z : -0.4160722 0.4287582 0.0126860 Magnitude : 1.8852044 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:00:32 2023 Module time: user time = 189.69 seconds = 3.16 minutes system time = 0.98 seconds = 0.02 minutes total time = 191 seconds = 3.18 minutes Total time: user time = 5339.67 seconds = 88.99 minutes system time = 34.08 seconds = 0.57 minutes total time = 5383 seconds = 89.72 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:00:32 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.119143544792 -0.110273413116 0.042474566281 12.000000000000 C -3.515735267258 -0.036140172538 0.011645809295 12.000000000000 C -3.306272500729 2.424975529391 0.057574471320 12.000000000000 C -4.137344117405 1.209962493444 0.024915465911 12.000000000000 C -1.945068131626 2.285643195153 0.032746287966 12.000000000000 H -6.353006561426 0.963802635216 0.030526150615 1.007825032230 H -6.407496955193 3.642099264837 0.161938022887 1.007825032230 N -1.443719413290 -1.286922931192 0.123005426534 14.003074004430 N -1.370798467686 1.038974542273 0.026437070098 14.003074004430 H -3.907243992115 4.589268409120 0.169389752578 1.007825032230 C -5.506602382308 3.036706981364 0.110253033038 12.000000000000 H -1.231476912366 3.108549889431 0.020350995824 1.007825032230 H -4.086972645448 -0.964799339307 -0.007571621521 1.007825032230 C -5.488197177784 1.623918660824 0.044475997350 12.000000000000 C -4.198738716665 3.544541220220 0.114822247020 12.000000000000 H -0.340338134054 0.985746626979 -0.022799435589 1.007825032230 H -1.984538472130 -2.139051460487 0.047679509397 1.007825032230 H -0.408551005412 -1.295989892109 -0.045469953785 1.007825032230 C 2.009424710914 0.034453379116 -0.149107520475 12.000000000000 C 3.480449857475 0.048661518762 -0.143422017534 12.000000000000 C 3.363740955409 -2.392025019949 -0.016333565090 12.000000000000 C 4.136287034768 -1.154818977408 -0.075910851887 12.000000000000 C 1.957162433971 -2.303237478071 -0.035893973289 12.000000000000 H 1.342676323588 -3.212120540792 0.019388817304 1.007825032230 H 3.973578933066 1.010976339784 -0.185153335496 1.007825032230 O 1.375137211351 1.119267934410 -0.186706464440 15.994914619570 N 1.299666510562 -1.161656906283 -0.106324271145 14.003074004430 C 5.543101697381 -1.530947855894 -0.016875291014 12.000000000000 C 4.269826198608 -3.450311413765 0.078159420925 12.000000000000 C 5.601987516303 -2.898926972183 0.080520203340 12.000000000000 H 6.371780957040 -0.828657715515 -0.034782256307 1.007825032230 H 6.510385033895 -3.488194583395 0.160048842657 1.007825032230 H 4.019609250368 -4.504904574358 0.144902002361 1.007825032230 Nuclear repulsion = 1337.183666931639891 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681690 Total Blocks = 5014 Max Points = 256 Max Functions = 245 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004067396414 0.007795049475 -0.000065747968 2 0.002582776486 -0.000452519139 0.000008585907 3 0.006675119866 -0.000240326772 -0.000497010487 4 0.000194982546 -0.002286115520 -0.000513739704 5 -0.007452492210 0.006803293830 -0.000167942570 6 0.000782938461 -0.000116559006 -0.000073182144 7 0.002234292131 -0.001805222420 0.000356665325 8 -0.000536057133 -0.002191506931 0.002028510446 9 0.013664779259 -0.008274286082 -0.000208151224 10 -0.000158554567 -0.001887041146 0.000383144789 11 -0.004002623085 0.000629381596 0.000246016991 12 0.000209328292 -0.001547966677 -0.000167806399 13 0.000760540190 0.000666970097 -0.000662340167 14 0.001211894270 0.000102069713 -0.000412491460 15 -0.000475894770 0.001287068862 0.000342797324 16 -0.006284304777 0.000386218425 0.000403333104 17 -0.000358575696 -0.001402539312 0.000963568883 18 0.004140938714 -0.000144548621 -0.002449516327 19 0.003361445364 -0.016488694654 0.001044209155 20 0.002357760369 0.016784951722 -0.000748118674 21 -0.003903717035 0.000196319106 -0.000199428326 22 0.002693709342 -0.007082977890 0.000109715110 23 0.000914322004 0.000828739143 0.000156212124 24 -0.000919794441 0.000421963092 0.000315372008 25 -0.002556275682 -0.005618531088 0.000219909554 26 -0.006957200282 0.010417764876 -0.000592637061 27 -0.003210294666 0.004582630997 0.000016108525 28 0.001781759347 -0.004463084504 0.000130601850 29 0.004154463073 -0.004144133813 0.000142749943 30 -0.002739931432 0.002524333427 -0.000369539683 31 -0.002083812558 0.000089375622 0.000054325270 32 -0.002364942970 0.001788222055 0.000358045371 33 0.000181997613 0.002873370062 -0.000173423336 *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:01:33 2023 Module time: user time = 60.17 seconds = 1.00 minutes system time = 0.54 seconds = 0.01 minutes total time = 61 seconds = 1.02 minutes Total time: user time = 5399.84 seconds = 90.00 minutes system time = 34.62 seconds = 0.58 minutes total time = 5444 seconds = 90.73 minutes ----------------------------------------- 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 -4.00460092 -0.20838655 0.08026530 6.000000 12.000000 -6.64377678 -0.06829503 0.02200739 6.000000 12.000000 -6.24794952 4.58253961 0.10879998 6.000000 12.000000 -7.81844727 2.28649773 0.04708341 6.000000 12.000000 -3.67564606 4.31923966 0.06188152 1.000000 1.007825 -12.00544247 1.82132302 0.05768606 1.000000 1.007825 -12.10841440 6.88257013 0.30601851 7.000000 14.003074 -2.72823429 -2.43193188 0.23244657 7.000000 14.003074 -2.59043368 1.96337734 0.04995882 1.000000 1.007825 -7.38362105 8.67246041 0.32010024 6.000000 12.000000 -10.40597038 5.73854452 0.20834804 1.000000 1.007825 -2.32715409 5.87430794 0.03845781 1.000000 1.007825 -7.72325898 -1.82320652 -0.01430829 6.000000 12.000000 -10.37118959 3.06876152 0.08404745 6.000000 12.000000 -7.93446625 6.69821215 0.21698260 1.000000 1.007825 -0.64314586 1.86279115 -0.04308469 1.000000 1.007825 -3.75023420 -4.04222143 0.09010121 1.000000 1.007825 -0.77204951 -2.44906596 -0.08592576 6.000000 12.000000 3.79726237 0.06510745 -0.28177238 6.000000 12.000000 6.57709702 0.09195694 -0.27102833 6.000000 12.000000 6.35654916 -4.52027217 -0.03086596 6.000000 12.000000 7.81644967 -2.18229159 -0.14345072 6.000000 12.000000 3.69850098 -4.35248804 -0.06782978 1.000000 1.007825 2.53729053 -6.07002810 0.03663955 1.000000 1.007825 7.50897592 1.91046840 -0.34988910 8.000000 15.994915 2.59863271 2.11510986 -0.35282408 7.000000 14.003074 2.45601376 -2.19521340 -0.20092375 6.000000 12.000000 10.47494409 -2.89307216 -0.03188968 6.000000 12.000000 8.06880212 -6.52014362 0.14769990 6.000000 12.000000 10.58622216 -5.47817804 0.15216113 1.000000 1.007825 12.04092094 -1.56593613 -0.06572894 1.000000 1.007825 12.30284469 -6.59173243 0.30244848 1.000000 1.007825 7.59596061 -8.51303587 0.27382510 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.004601 -2.119144 Y(1) = -0.208387 -0.110273 Z(1) = 0.080265 0.042475 X(2) = -6.643777 -3.515735 Y(2) = -0.068295 -0.036140 Z(2) = 0.022007 0.011646 X(3) = -6.247950 -3.306273 Y(3) = 4.582540 2.424976 Z(3) = 0.108800 0.057574 X(4) = -7.818447 -4.137344 Y(4) = 2.286498 1.209962 Z(4) = 0.047083 0.024915 X(5) = -3.675646 -1.945068 Y(5) = 4.319240 2.285643 Z(5) = 0.061882 0.032746 X(6) = -12.005442 -6.353007 Y(6) = 1.821323 0.963803 Z(6) = 0.057686 0.030526 X(7) = -12.108414 -6.407497 Y(7) = 6.882570 3.642099 Z(7) = 0.306019 0.161938 X(8) = -2.728234 -1.443719 Y(8) = -2.431932 -1.286923 Z(8) = 0.232447 0.123005 X(9) = -2.590434 -1.370798 Y(9) = 1.963377 1.038975 Z(9) = 0.049959 0.026437 X(10) = -7.383621 -3.907244 Y(10) = 8.672460 4.589268 Z(10) = 0.320100 0.169390 X(11) = -10.405970 -5.506602 Y(11) = 5.738545 3.036707 Z(11) = 0.208348 0.110253 X(12) = -2.327154 -1.231477 Y(12) = 5.874308 3.108550 Z(12) = 0.038458 0.020351 X(13) = -7.723259 -4.086973 Y(13) = -1.823207 -0.964799 Z(13) = -0.014308 -0.007572 X(14) = -10.371190 -5.488197 Y(14) = 3.068762 1.623919 Z(14) = 0.084047 0.044476 X(15) = -7.934466 -4.198739 Y(15) = 6.698212 3.544541 Z(15) = 0.216983 0.114822 X(16) = -0.643146 -0.340338 Y(16) = 1.862791 0.985747 Z(16) = -0.043085 -0.022799 X(17) = -3.750234 -1.984538 Y(17) = -4.042221 -2.139051 Z(17) = 0.090101 0.047680 X(18) = -0.772050 -0.408551 Y(18) = -2.449066 -1.295990 Z(18) = -0.085926 -0.045470 X(19) = 3.797262 2.009425 Y(19) = 0.065107 0.034453 Z(19) = -0.281772 -0.149108 X(20) = 6.577097 3.480450 Y(20) = 0.091957 0.048662 Z(20) = -0.271028 -0.143422 X(21) = 6.356549 3.363741 Y(21) = -4.520272 -2.392025 Z(21) = -0.030866 -0.016334 X(22) = 7.816450 4.136287 Y(22) = -2.182292 -1.154819 Z(22) = -0.143451 -0.075911 X(23) = 3.698501 1.957162 Y(23) = -4.352488 -2.303237 Z(23) = -0.067830 -0.035894 X(24) = 2.537291 1.342676 Y(24) = -6.070028 -3.212121 Z(24) = 0.036640 0.019389 X(25) = 7.508976 3.973579 Y(25) = 1.910468 1.010976 Z(25) = -0.349889 -0.185153 X(26) = 2.598633 1.375137 Y(26) = 2.115110 1.119268 Z(26) = -0.352824 -0.186706 X(27) = 2.456014 1.299667 Y(27) = -2.195213 -1.161657 Z(27) = -0.200924 -0.106324 X(28) = 10.474944 5.543102 Y(28) = -2.893072 -1.530948 Z(28) = -0.031890 -0.016875 X(29) = 8.068802 4.269826 Y(29) = -6.520144 -3.450311 Z(29) = 0.147700 0.078159 X(30) = 10.586222 5.601988 Y(30) = -5.478178 -2.898927 Z(30) = 0.152161 0.080520 X(31) = 12.040921 6.371781 Y(31) = -1.565936 -0.828658 Z(31) = -0.065729 -0.034782 X(32) = 12.302845 6.510385 Y(32) = -6.591732 -3.488195 Z(32) = 0.302448 0.160049 X(33) = 7.595961 4.019609 Y(33) = -8.513036 -4.504905 Z(33) = 0.273825 0.144902 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.11914 0.03351 -0.01309 -2.13224 Y(1) -0.11027 -0.06422 -0.00334 -0.11361 Z(1) 0.04247 0.00054 0.00107 0.04355 X(2) -3.51574 -0.02128 -0.01001 -3.52575 Y(2) -0.03614 0.00373 -0.00043 -0.03657 Z(2) 0.01165 -0.00007 0.00297 0.01461 X(3) -3.30627 -0.05499 -0.00817 -3.31444 Y(3) 2.42498 0.00198 -0.00258 2.42240 Z(3) 0.05757 0.00409 0.00014 0.05772 X(4) -4.13734 -0.00161 -0.01318 -4.15052 Y(4) 1.20996 0.01883 0.00136 1.21132 Z(4) 0.02492 0.00423 0.00242 0.02734 X(5) -1.94507 0.06140 -0.01066 -1.95572 Y(5) 2.28564 -0.05605 -0.00441 2.28124 Z(5) 0.03275 0.00138 0.00128 0.03403 X(6) -6.35301 -0.00645 -0.00913 -6.36214 Y(6) 0.96380 0.00096 0.01096 0.97476 Z(6) 0.03053 0.00060 0.00010 0.03062 X(7) -6.40750 -0.01841 -0.00231 -6.40980 Y(7) 3.64210 0.01487 0.00820 3.65030 Z(7) 0.16194 -0.00294 -0.00118 0.16076 X(8) -1.44372 0.00442 -0.00438 -1.44810 Y(8) -1.28692 0.01806 -0.00384 -1.29076 Z(8) 0.12301 -0.01671 -0.00302 0.11998 X(9) -1.37080 -0.11258 -0.01468 -1.38548 Y(9) 1.03897 0.06817 0.00390 1.04287 Z(9) 0.02644 0.00171 0.00280 0.02923 X(10) -3.90724 0.00131 -0.00155 -3.90880 Y(10) 4.58927 0.01555 0.00592 4.59519 Z(10) 0.16939 -0.00316 -0.00252 0.16687 X(11) -5.50660 0.03298 -0.00329 -5.50989 Y(11) 3.03671 -0.00519 0.00739 3.04410 Z(11) 0.11025 -0.00203 -0.00160 0.10865 X(12) -1.23148 -0.00172 -0.00669 -1.23817 Y(12) 3.10855 0.01275 -0.00208 3.10647 Z(12) 0.02035 0.00138 -0.00175 0.01860 X(13) -4.08697 -0.00627 -0.01189 -4.09887 Y(13) -0.96480 -0.00549 0.00441 -0.96039 Z(13) -0.00757 0.00546 0.00355 -0.00402 X(14) -5.48820 -0.00998 -0.00785 -5.49605 Y(14) 1.62392 -0.00084 0.00522 1.62914 Z(14) 0.04448 0.00340 0.00072 0.04520 X(15) -4.19874 0.00392 -0.00487 -4.20361 Y(15) 3.54454 -0.01060 -0.00003 3.54451 Z(15) 0.11482 -0.00282 -0.00248 0.11234 X(16) -0.34034 0.05177 -0.01119 -0.35153 Y(16) 0.98575 -0.00318 -0.00541 0.98034 Z(16) -0.02280 -0.00332 0.00431 -0.01849 X(17) -1.98454 0.00295 -0.00984 -1.99438 Y(17) -2.13905 0.01156 -0.00556 -2.14461 Z(17) 0.04768 -0.00794 -0.00430 0.04338 X(18) -0.40855 -0.03412 -0.01027 -0.41882 Y(18) -1.29599 0.00119 -0.00110 -1.29709 Z(18) -0.04547 0.02018 -0.00593 -0.05140 X(19) 2.00942 -0.02769 0.01090 2.02032 Y(19) 0.03445 0.13585 0.00222 0.03667 Z(19) -0.14911 -0.00860 -0.00179 -0.15089 X(20) 3.48045 -0.01942 0.00354 3.48399 Y(20) 0.04866 -0.13829 -0.00800 0.04066 Z(20) -0.14342 0.00616 -0.00129 -0.14471 X(21) 3.36374 0.03216 0.00991 3.37365 Y(21) -2.39203 -0.00162 0.00082 -2.39120 Z(21) -0.01633 0.00164 0.00058 -0.01575 X(22) 4.13629 -0.02219 0.00987 4.14616 Y(22) -1.15482 0.05835 0.00005 -1.15477 Z(22) -0.07591 -0.00090 0.00163 -0.07428 X(23) 1.95716 -0.00753 0.00734 1.96450 Y(23) -2.30324 -0.00683 -0.00094 -2.30417 Z(23) -0.03589 -0.00129 -0.00006 -0.03596 X(24) 1.34268 0.00758 0.01353 1.35621 Y(24) -3.21212 -0.00348 0.00140 -3.21072 Z(24) 0.01939 -0.00260 0.00459 0.02398 X(25) 3.97358 0.02106 0.01218 3.98576 Y(25) 1.01098 0.04629 0.00027 1.01124 Z(25) -0.18515 -0.00181 0.00092 -0.18423 X(26) 1.37514 0.05732 0.01112 1.38626 Y(26) 1.11927 -0.08583 -0.00029 1.11897 Z(26) -0.18671 0.00488 0.00021 -0.18649 X(27) 1.29967 0.02645 0.00563 1.30529 Y(27) -1.16166 -0.03776 -0.00227 -1.16393 Z(27) -0.10632 -0.00013 -0.00423 -0.11056 X(28) 5.54310 -0.01468 0.00789 5.55099 Y(28) -1.53095 0.03677 -0.00111 -1.53206 Z(28) -0.01688 -0.00108 0.00062 -0.01625 X(29) 4.26983 -0.03423 0.00288 4.27270 Y(29) -3.45031 0.03414 0.00623 -3.44408 Z(29) 0.07816 -0.00118 0.00012 0.07828 X(30) 5.60199 0.02257 0.00955 5.61154 Y(30) -2.89893 -0.02080 -0.00332 -2.90225 Z(30) 0.08052 0.00304 -0.00030 0.08022 X(31) 6.37178 0.01717 0.01881 6.39059 Y(31) -0.82866 -0.00074 -0.00535 -0.83400 Z(31) -0.03478 -0.00045 0.00093 -0.03385 X(32) 6.51039 0.01948 0.01003 6.52041 Y(32) -3.48819 -0.01473 -0.00818 -3.49638 Z(32) 0.16005 -0.00295 -0.00229 0.15776 X(33) 4.01961 -0.00150 0.00320 4.02281 Y(33) -4.50490 -0.02367 -0.00181 -4.50671 Z(33) 0.14490 0.00143 -0.00267 0.14223 ------------------------------------------------------------------------------- ==> 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 -856.99593525 -6.79e-04 1.68e-02 3.98e-03 o 3.55e-02 1.19e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.1322354727 -0.1136086973 0.0435453750 C -3.5257461278 -0.0365658985 0.0146122459 C -3.3144383168 2.4223953860 0.0577179445 C -4.1505209035 1.2113202028 0.0273351567 C -1.9557247756 2.2812357444 0.0340281745 H -6.3621411548 0.9747647398 0.0306244108 H -6.4098023026 3.6503025155 0.1607616679 N -1.4480953203 -1.2907588899 0.1199837097 N -1.3854788870 1.0428730164 0.0292327128 H -3.9087974865 4.5951858600 0.1668717578 C -5.5098940973 3.0440969671 0.1086497938 H -1.2381699295 3.1064669246 0.0186009433 H -4.0988659552 -0.9603918442 -0.0040169473 C -5.4960520134 1.6291433870 0.0452001814 C -4.2036075511 3.5445094592 0.1123410719 H -0.3515302766 0.9803412153 -0.0184939612 H -1.9943768144 -2.1446113957 0.0433798194 H -0.4188178227 -1.2970903871 -0.0514013653 C 2.0203238132 0.0366747664 -0.1508933903 C 3.4839939407 0.0406634289 -0.1447113760 C 3.3736483565 -2.3912048486 -0.0157544969 C 4.1461612431 -1.1547692344 -0.0742845752 C 1.9644999431 -2.3041743089 -0.0359555573 H 1.3562067709 -3.2107240435 0.0239778598 H 3.9857625389 1.0112420505 -0.1842321461 O 1.3862594514 1.1189733432 -0.1864937878 N 1.3052940929 -1.1639263061 -0.1105574527 C 5.5509925271 -1.5320566590 -0.0162529418 C 4.2727031285 -3.4440779402 0.0782763691 C 5.6115419375 -2.9022517126 0.0802222822 H 6.3905862239 -0.8340029513 -0.0338512219 H 6.5204149629 -3.4963780871 0.1577576764 H 4.0228096800 -4.5067101519 0.1422331281 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.131756170774 -0.113440885509 0.043609769248 C -3.525266825929 -0.036398086674 0.014676640152 C -3.313959014925 2.422563197828 0.057782338809 C -4.150041601631 1.211488014603 0.027399550958 C -1.955245473665 2.281403556190 0.034092568788 H -6.361661852937 0.974932551594 0.030688805130 H -6.409323000675 3.650470327342 0.160826062196 N -1.447616018425 -1.290591078038 0.120048104019 N -1.384999585096 1.043040828207 0.029297107133 H -3.908318184592 4.595353671781 0.166936152121 C -5.509414795350 3.044264778923 0.108714188088 H -1.237690627640 3.106634736393 0.018665337544 H -4.098386653335 -0.960224032366 -0.003952552968 C -5.495572711463 1.629311198801 0.045264575674 C -4.203128249175 3.544677271057 0.112405466222 H -0.351050974714 0.980509027122 -0.018429566946 H -1.993897512456 -2.144443583838 0.043444213729 H -0.418338520750 -1.296922575252 -0.051336971003 C 2.020803115072 0.036842578197 -0.150828996013 C 3.484473242579 0.040831240767 -0.144646981690 C 3.374127658385 -2.391037036806 -0.015690102653 C 4.146640544992 -1.154601422563 -0.074220180891 C 1.964979245032 -2.304006497054 -0.035891163033 H 1.356686072789 -3.210556231640 0.024042254129 H 3.986241840836 1.011409862290 -0.184167751770 O 1.386738753284 1.119141155059 -0.186429393474 N 1.305773394834 -1.163758494248 -0.110493058397 C 5.551471829032 -1.531888847191 -0.016188547518 C 4.273182430438 -3.443910128356 0.078340763385 C 5.612021239360 -2.902083900804 0.080286676495 H 6.391065525796 -0.833835139477 -0.033786827609 H 6.520894264804 -3.496210275299 0.157822070730 H 4.023288981896 -4.506542340118 0.142297522359 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:01:33 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.131756170774 -0.113440885509 0.043609769248 12.000000000000 C -3.525266825929 -0.036398086674 0.014676640152 12.000000000000 C -3.313959014925 2.422563197828 0.057782338809 12.000000000000 C -4.150041601631 1.211488014603 0.027399550958 12.000000000000 C -1.955245473665 2.281403556190 0.034092568788 12.000000000000 H -6.361661852937 0.974932551594 0.030688805130 1.007825032230 H -6.409323000675 3.650470327342 0.160826062196 1.007825032230 N -1.447616018425 -1.290591078038 0.120048104019 14.003074004430 N -1.384999585096 1.043040828207 0.029297107133 14.003074004430 H -3.908318184592 4.595353671781 0.166936152121 1.007825032230 C -5.509414795350 3.044264778923 0.108714188088 12.000000000000 H -1.237690627639 3.106634736393 0.018665337544 1.007825032230 H -4.098386653335 -0.960224032366 -0.003952552968 1.007825032230 C -5.495572711463 1.629311198801 0.045264575674 12.000000000000 C -4.203128249175 3.544677271057 0.112405466222 12.000000000000 H -0.351050974714 0.980509027122 -0.018429566946 1.007825032230 H -1.993897512456 -2.144443583838 0.043444213729 1.007825032230 H -0.418338520750 -1.296922575252 -0.051336971003 1.007825032230 C 2.020803115072 0.036842578197 -0.150828996013 12.000000000000 C 3.484473242579 0.040831240767 -0.144646981690 12.000000000000 C 3.374127658385 -2.391037036806 -0.015690102653 12.000000000000 C 4.146640544992 -1.154601422563 -0.074220180891 12.000000000000 C 1.964979245032 -2.304006497054 -0.035891163033 12.000000000000 H 1.356686072789 -3.210556231640 0.024042254129 1.007825032230 H 3.986241840836 1.011409862290 -0.184167751770 1.007825032230 O 1.386738753284 1.119141155059 -0.186429393474 15.994914619570 N 1.305773394834 -1.163758494248 -0.110493058397 14.003074004430 C 5.551471829032 -1.531888847191 -0.016188547518 12.000000000000 C 4.273182430438 -3.443910128356 0.078340763385 12.000000000000 C 5.612021239360 -2.902083900804 0.080286676495 12.000000000000 H 6.391065525796 -0.833835139477 -0.033786827609 1.007825032230 H 6.520894264804 -3.496210275299 0.157822070730 1.007825032230 H 4.023288981896 -4.506542340118 0.142297522359 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04754 B = 0.00410 C = 0.00377 [cm^-1] Rotational constants: A = 1425.28517 B = 122.76518 C = 113.10729 [MHz] Nuclear repulsion = 1336.200434616611346 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681789 Total Blocks = 5006 Max Points = 256 Max Functions = 245 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.049 GiB; user supplied 45.770 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46868 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.0754 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.124 [GiB]. Minimum eigenvalue in the overlap matrix is 4.0700448219E-04. Reciprocal condition number of the overlap matrix is 6.7662359650E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99421890899112 -8.56994e+02 1.88548e-04 @DF-RKS iter 1: -856.99619602217763 -1.97711e-03 5.87739e-05 DIIS @DF-RKS iter 2: -856.91420413392780 8.19919e-02 7.92744e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99425037238780 -8.00462e-02 1.26403e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99640473278305 -2.15436e-03 2.63623e-05 DIIS @DF-RKS iter 5: -856.99642774372262 -2.30109e-05 2.13283e-05 DIIS @DF-RKS iter 6: -856.99646974993550 -4.20062e-05 9.59420e-06 DIIS @DF-RKS iter 7: -856.99648248798144 -1.27380e-05 2.59600e-06 DIIS @DF-RKS iter 8: -856.99648308660403 -5.98623e-07 1.78610e-06 DIIS @DF-RKS iter 9: -856.99648318372329 -9.71193e-08 1.51249e-06 DIIS @DF-RKS iter 10: -856.99648345926937 -2.75546e-07 6.45282e-07 DIIS @DF-RKS iter 11: -856.99648352169550 -6.24261e-08 3.83897e-08 DIIS @DF-RKS iter 12: -856.99648352004124 1.65426e-09 1.07394e-07 DIIS @DF-RKS iter 13: -856.99648352174336 -1.70212e-09 2.10150e-08 DIIS @DF-RKS iter 14: -856.99648352179520 -5.18412e-11 5.28308e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999793329 ; deviation = -2.067e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.133026 2A -14.378225 3A -14.338487 4A -14.336394 5A -10.295561 6A -10.273914 7A -10.254436 8A -10.236827 9A -10.219748 10A -10.217640 11A -10.216917 12A -10.207678 13A -10.206704 14A -10.200030 15A -10.186607 16A -10.185619 17A -10.178042 18A -10.172197 19A -10.168378 20A -10.161657 21A -1.041603 22A -0.990872 23A -0.939814 24A -0.902179 25A -0.883182 26A -0.853570 27A -0.787387 28A -0.769596 29A -0.749208 30A -0.740921 31A -0.694337 32A -0.681467 33A -0.645163 34A -0.637119 35A -0.605916 36A -0.590973 37A -0.569206 38A -0.562987 39A -0.540579 40A -0.538601 41A -0.514680 42A -0.498028 43A -0.494376 44A -0.479477 45A -0.473471 46A -0.455168 47A -0.448339 48A -0.439184 49A -0.435671 50A -0.433863 51A -0.430615 52A -0.404710 53A -0.400439 54A -0.387270 55A -0.384964 56A -0.373573 57A -0.366467 58A -0.363462 59A -0.353294 60A -0.333952 61A -0.332741 62A -0.320009 63A -0.295793 64A -0.277284 65A -0.269069 66A -0.251282 67A -0.236623 68A -0.216985 69A -0.155013 Virtual: 70A -0.140602 71A -0.036260 72A -0.026877 73A 0.025314 74A 0.031226 75A 0.053295 76A 0.061608 77A 0.071055 78A 0.080548 79A 0.087340 80A 0.090319 81A 0.096077 82A 0.099843 83A 0.107512 84A 0.118843 85A 0.120779 86A 0.134574 87A 0.146857 88A 0.151434 89A 0.164992 90A 0.166232 91A 0.169128 92A 0.200851 93A 0.212257 94A 0.224924 95A 0.237822 96A 0.249440 97A 0.255168 98A 0.273357 99A 0.281364 100A 0.289875 101A 0.297311 102A 0.307081 103A 0.321069 104A 0.323237 105A 0.348633 106A 0.371660 107A 0.383634 108A 0.389846 109A 0.393502 110A 0.405530 111A 0.414053 112A 0.421118 113A 0.425473 114A 0.431928 115A 0.441641 116A 0.452104 117A 0.463386 118A 0.473569 119A 0.475158 120A 0.478422 121A 0.483947 122A 0.484509 123A 0.488205 124A 0.496337 125A 0.500780 126A 0.502795 127A 0.507775 128A 0.510565 129A 0.512608 130A 0.518720 131A 0.523519 132A 0.540192 133A 0.541513 134A 0.551571 135A 0.553313 136A 0.562953 137A 0.564745 138A 0.585160 139A 0.589953 140A 0.596168 141A 0.597323 142A 0.610712 143A 0.616270 144A 0.616855 145A 0.624727 146A 0.633766 147A 0.641957 148A 0.652255 149A 0.665153 150A 0.680363 151A 0.680832 152A 0.682438 153A 0.693826 154A 0.699346 155A 0.702686 156A 0.705294 157A 0.716590 158A 0.720549 159A 0.723143 160A 0.732379 161A 0.757777 162A 0.775132 163A 0.806563 164A 0.814506 165A 0.820880 166A 0.832171 167A 0.838319 168A 0.842747 169A 0.861309 170A 0.865275 171A 0.879940 172A 0.882746 173A 0.893185 174A 0.899465 175A 0.915303 176A 0.919399 177A 0.925317 178A 0.929983 179A 0.948812 180A 0.952683 181A 0.962977 182A 0.965455 183A 0.991822 184A 0.996664 185A 0.998619 186A 1.009896 187A 1.017862 188A 1.023361 189A 1.033118 190A 1.033923 191A 1.035330 192A 1.039384 193A 1.049447 194A 1.053335 195A 1.060395 196A 1.064220 197A 1.079461 198A 1.106095 199A 1.111862 200A 1.113563 201A 1.133526 202A 1.163337 203A 1.164363 204A 1.172553 205A 1.186939 206A 1.190908 207A 1.202456 208A 1.217169 209A 1.235190 210A 1.247897 211A 1.279747 212A 1.304156 213A 1.307592 214A 1.323019 215A 1.329622 216A 1.347821 217A 1.363504 218A 1.382824 219A 1.394079 220A 1.405250 221A 1.417644 222A 1.425053 223A 1.439296 224A 1.441121 225A 1.454725 226A 1.471402 227A 1.478635 228A 1.497496 229A 1.500099 230A 1.511381 231A 1.514624 232A 1.523722 233A 1.525535 234A 1.542209 235A 1.544319 236A 1.554718 237A 1.558921 238A 1.565172 239A 1.577622 240A 1.591432 241A 1.599525 242A 1.608892 243A 1.616007 244A 1.624920 245A 1.634229 246A 1.639537 247A 1.642984 248A 1.661485 249A 1.674316 250A 1.682693 251A 1.685457 252A 1.691849 253A 1.694733 254A 1.701537 255A 1.705336 256A 1.706121 257A 1.742533 258A 1.744695 259A 1.746516 260A 1.750240 261A 1.773470 262A 1.784702 263A 1.786680 264A 1.800479 265A 1.801217 266A 1.808425 267A 1.817067 268A 1.823168 269A 1.830539 270A 1.860830 271A 1.868578 272A 1.872987 273A 1.878197 274A 1.887174 275A 1.904796 276A 1.909706 277A 1.920401 278A 1.939794 279A 1.958719 280A 1.973574 281A 2.016772 282A 2.028636 283A 2.037525 284A 2.049308 285A 2.058385 286A 2.060394 287A 2.071707 288A 2.083835 289A 2.096182 290A 2.104989 291A 2.124369 292A 2.135425 293A 2.139045 294A 2.152217 295A 2.161250 296A 2.172359 297A 2.183294 298A 2.194596 299A 2.208186 300A 2.224126 301A 2.244278 302A 2.258281 303A 2.262148 304A 2.284183 305A 2.295672 306A 2.345344 307A 2.371978 308A 2.390719 309A 2.398693 310A 2.418063 311A 2.436333 312A 2.444824 313A 2.454070 314A 2.464417 315A 2.478446 316A 2.482800 317A 2.491274 318A 2.506199 319A 2.508305 320A 2.537314 321A 2.551341 322A 2.606718 323A 2.618616 324A 2.626624 325A 2.664403 326A 2.688182 327A 2.715361 328A 2.724257 329A 2.784694 330A 2.806929 331A 2.820055 332A 2.841347 333A 2.882789 334A 2.936331 335A 2.983989 336A 3.020641 337A 3.031828 338A 3.040856 339A 3.219503 340A 3.265025 341A 3.275305 342A 3.363562 343A 3.390302 344A 3.504266 345A 3.563891 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99648352179520 => Energetics <= Nuclear Repulsion Energy = 1336.2004346166113464 One-Electron Energy = -3813.7493085429441635 Two-Electron Energy = 1718.5033566777408396 DFT Exchange-Correlation Energy = -97.9509662732031785 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9964835217951986 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 : 3.5770552 -2.3330357 1.2440196 Dipole Y : 0.4616994 -1.9867934 -1.5250940 Dipole Z : -0.4137328 0.4237107 0.0099780 Magnitude : 1.9681453 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:04:42 2023 Module time: user time = 188.22 seconds = 3.14 minutes system time = 1.04 seconds = 0.02 minutes total time = 189 seconds = 3.15 minutes Total time: user time = 5588.31 seconds = 93.14 minutes system time = 35.66 seconds = 0.59 minutes total time = 5633 seconds = 93.88 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:04:42 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.131756170774 -0.113440885509 0.043609769248 12.000000000000 C -3.525266825929 -0.036398086674 0.014676640152 12.000000000000 C -3.313959014925 2.422563197828 0.057782338809 12.000000000000 C -4.150041601631 1.211488014603 0.027399550958 12.000000000000 C -1.955245473665 2.281403556190 0.034092568788 12.000000000000 H -6.361661852937 0.974932551594 0.030688805130 1.007825032230 H -6.409323000675 3.650470327342 0.160826062196 1.007825032230 N -1.447616018425 -1.290591078038 0.120048104019 14.003074004430 N -1.384999585096 1.043040828207 0.029297107133 14.003074004430 H -3.908318184592 4.595353671781 0.166936152121 1.007825032230 C -5.509414795350 3.044264778923 0.108714188088 12.000000000000 H -1.237690627639 3.106634736393 0.018665337544 1.007825032230 H -4.098386653335 -0.960224032366 -0.003952552968 1.007825032230 C -5.495572711463 1.629311198801 0.045264575674 12.000000000000 C -4.203128249175 3.544677271057 0.112405466222 12.000000000000 H -0.351050974714 0.980509027122 -0.018429566946 1.007825032230 H -1.993897512456 -2.144443583838 0.043444213729 1.007825032230 H -0.418338520750 -1.296922575252 -0.051336971003 1.007825032230 C 2.020803115072 0.036842578197 -0.150828996013 12.000000000000 C 3.484473242579 0.040831240767 -0.144646981690 12.000000000000 C 3.374127658385 -2.391037036806 -0.015690102653 12.000000000000 C 4.146640544992 -1.154601422563 -0.074220180891 12.000000000000 C 1.964979245032 -2.304006497054 -0.035891163033 12.000000000000 H 1.356686072789 -3.210556231640 0.024042254129 1.007825032230 H 3.986241840836 1.011409862290 -0.184167751770 1.007825032230 O 1.386738753284 1.119141155059 -0.186429393474 15.994914619570 N 1.305773394834 -1.163758494248 -0.110493058397 14.003074004430 C 5.551471829032 -1.531888847191 -0.016188547518 12.000000000000 C 4.273182430438 -3.443910128356 0.078340763385 12.000000000000 C 5.612021239360 -2.902083900804 0.080286676495 12.000000000000 H 6.391065525796 -0.833835139477 -0.033786827609 1.007825032230 H 6.520894264804 -3.496210275299 0.157822070730 1.007825032230 H 4.023288981896 -4.506542340118 0.142297522359 1.007825032230 Nuclear repulsion = 1336.200434616611574 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681789 Total Blocks = 5006 Max Points = 256 Max Functions = 245 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.007382861438 0.006067905272 -0.000116583983 2 0.003606076473 -0.001658273179 0.000001262975 3 0.009147761768 -0.001196212083 -0.000596748959 4 -0.003558621936 -0.001126996907 -0.000352703105 5 -0.009330039781 -0.000818717228 0.000024981277 6 0.002165403005 0.000969910699 -0.000101489683 7 0.002319974030 -0.002075868267 0.000437453024 8 0.006869129414 -0.002169483064 0.001594512159 9 0.006325327160 0.002627428060 0.000043228989 10 0.000764246536 0.002481040436 0.000642834248 11 -0.001869602763 0.002387413562 0.000224723056 12 0.002373358827 0.000301556962 -0.000332231463 13 0.001758932665 0.002769056116 -0.000583037574 14 0.001972411437 -0.001384034881 -0.000514965566 15 -0.003392669569 -0.004736075014 -0.000024549447 16 -0.002457362317 -0.000957125554 0.000322663628 17 -0.003171198534 -0.004292386341 0.000772385188 18 0.001682588148 0.000194389134 -0.001808894154 19 0.008353456584 -0.011081076047 0.001132168165 20 -0.005909416324 0.004223374759 -0.000632862516 21 0.000269341513 -0.002778989229 -0.000186044394 22 0.003633170644 -0.004368199424 0.000458118898 23 -0.000771771507 -0.003336887995 0.000398955954 24 0.001104257165 0.003128164457 0.000378889888 25 0.001144002997 0.000891192549 0.000066094138 26 -0.006000352062 0.009273711718 -0.000606498492 27 -0.004621538090 0.003501460688 -0.000378917158 28 -0.004352977009 -0.004115798444 -0.000188771930 29 0.000403816321 0.007154507813 -0.000453573716 30 -0.001768563981 -0.000068183317 -0.000212189183 31 0.001446531164 0.001829610314 0.000059370679 32 -0.000477533889 0.000514818804 0.000477946467 33 -0.000446676705 -0.002115030122 0.000033449961 *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:05:45 2023 Module time: user time = 61.76 seconds = 1.03 minutes system time = 0.57 seconds = 0.01 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 5650.08 seconds = 94.17 minutes system time = 36.23 seconds = 0.60 minutes total time = 5696 seconds = 94.93 minutes ----------------------------------------- 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 -4.02843533 -0.21437221 0.08241052 6.000000 12.000000 -6.66178882 -0.06878242 0.02773483 6.000000 12.000000 -6.26247493 4.57798097 0.10919280 6.000000 12.000000 -7.84244204 2.28938055 0.05177765 6.000000 12.000000 -3.69487845 4.31122790 0.06442562 1.000000 1.007825 -12.02179860 1.84235551 0.05799344 1.000000 1.007825 -12.11186512 6.89838915 0.30391721 7.000000 14.003074 -2.73559781 -2.43886368 0.22685804 7.000000 14.003074 -2.61726990 1.97106150 0.05536351 1.000000 1.007825 -7.38565098 8.68395989 0.31546361 6.000000 12.000000 -10.41128507 5.75282669 0.20544004 1.000000 1.007825 -2.33889631 5.87068882 0.03527238 1.000000 1.007825 -7.74482833 -1.81456044 -0.00746924 6.000000 12.000000 -10.38512733 3.07895194 0.08553765 6.000000 12.000000 -7.94276126 6.69846925 0.21241555 1.000000 1.007825 -0.66339020 1.85289352 -0.03482683 1.000000 1.007825 -3.76792022 -4.05241106 0.08209767 1.000000 1.007825 -0.79054523 -2.45082847 -0.09701282 6.000000 12.000000 3.81876444 0.06962238 -0.28502549 6.000000 12.000000 6.58470012 0.07715986 -0.27334318 6.000000 12.000000 6.37617719 -4.51840516 -0.02965000 6.000000 12.000000 7.83601497 -2.18188047 -0.14025581 6.000000 12.000000 3.71327262 -4.35394127 -0.06782447 1.000000 1.007825 2.56376512 -6.06707199 0.04543328 1.000000 1.007825 7.53290535 1.91128764 -0.34802661 8.000000 15.994915 2.62055645 2.11487028 -0.35230050 7.000000 14.003074 2.46755410 -2.19918483 -0.20880162 6.000000 12.000000 10.49076135 -2.89485038 -0.03059192 6.000000 12.000000 8.07514448 -6.50804694 0.14804259 6.000000 12.000000 10.60518315 -5.48414377 0.15171983 1.000000 1.007825 12.07736349 -1.57572005 -0.06384785 1.000000 1.007825 12.32270425 -6.60687990 0.29824049 1.000000 1.007825 7.60291430 -8.51613080 0.26890335 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.028435 -2.131756 Y(1) = -0.214372 -0.113441 Z(1) = 0.082411 0.043610 X(2) = -6.661789 -3.525267 Y(2) = -0.068782 -0.036398 Z(2) = 0.027735 0.014677 X(3) = -6.262475 -3.313959 Y(3) = 4.577981 2.422563 Z(3) = 0.109193 0.057782 X(4) = -7.842442 -4.150042 Y(4) = 2.289381 1.211488 Z(4) = 0.051778 0.027400 X(5) = -3.694878 -1.955245 Y(5) = 4.311228 2.281404 Z(5) = 0.064426 0.034093 X(6) = -12.021799 -6.361662 Y(6) = 1.842356 0.974933 Z(6) = 0.057993 0.030689 X(7) = -12.111865 -6.409323 Y(7) = 6.898389 3.650470 Z(7) = 0.303917 0.160826 X(8) = -2.735598 -1.447616 Y(8) = -2.438864 -1.290591 Z(8) = 0.226858 0.120048 X(9) = -2.617270 -1.385000 Y(9) = 1.971062 1.043041 Z(9) = 0.055364 0.029297 X(10) = -7.385651 -3.908318 Y(10) = 8.683960 4.595354 Z(10) = 0.315464 0.166936 X(11) = -10.411285 -5.509415 Y(11) = 5.752827 3.044265 Z(11) = 0.205440 0.108714 X(12) = -2.338896 -1.237691 Y(12) = 5.870689 3.106635 Z(12) = 0.035272 0.018665 X(13) = -7.744828 -4.098387 Y(13) = -1.814560 -0.960224 Z(13) = -0.007469 -0.003953 X(14) = -10.385127 -5.495573 Y(14) = 3.078952 1.629311 Z(14) = 0.085538 0.045265 X(15) = -7.942761 -4.203128 Y(15) = 6.698469 3.544677 Z(15) = 0.212416 0.112405 X(16) = -0.663390 -0.351051 Y(16) = 1.852894 0.980509 Z(16) = -0.034827 -0.018430 X(17) = -3.767920 -1.993898 Y(17) = -4.052411 -2.144444 Z(17) = 0.082098 0.043444 X(18) = -0.790545 -0.418339 Y(18) = -2.450828 -1.296923 Z(18) = -0.097013 -0.051337 X(19) = 3.818764 2.020803 Y(19) = 0.069622 0.036843 Z(19) = -0.285025 -0.150829 X(20) = 6.584700 3.484473 Y(20) = 0.077160 0.040831 Z(20) = -0.273343 -0.144647 X(21) = 6.376177 3.374128 Y(21) = -4.518405 -2.391037 Z(21) = -0.029650 -0.015690 X(22) = 7.836015 4.146641 Y(22) = -2.181880 -1.154601 Z(22) = -0.140256 -0.074220 X(23) = 3.713273 1.964979 Y(23) = -4.353941 -2.304006 Z(23) = -0.067824 -0.035891 X(24) = 2.563765 1.356686 Y(24) = -6.067072 -3.210556 Z(24) = 0.045433 0.024042 X(25) = 7.532905 3.986242 Y(25) = 1.911288 1.011410 Z(25) = -0.348027 -0.184168 X(26) = 2.620556 1.386739 Y(26) = 2.114870 1.119141 Z(26) = -0.352300 -0.186429 X(27) = 2.467554 1.305773 Y(27) = -2.199185 -1.163758 Z(27) = -0.208802 -0.110493 X(28) = 10.490761 5.551472 Y(28) = -2.894850 -1.531889 Z(28) = -0.030592 -0.016189 X(29) = 8.075144 4.273182 Y(29) = -6.508047 -3.443910 Z(29) = 0.148043 0.078341 X(30) = 10.605183 5.612021 Y(30) = -5.484144 -2.902084 Z(30) = 0.151720 0.080287 X(31) = 12.077363 6.391066 Y(31) = -1.575720 -0.833835 Z(31) = -0.063848 -0.033787 X(32) = 12.322704 6.520894 Y(32) = -6.606880 -3.496210 Z(32) = 0.298240 0.157822 X(33) = 7.602914 4.023289 Y(33) = -8.516131 -4.506542 Z(33) = 0.268903 0.142298 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.13176 0.06083 -0.00996 -2.14172 Y(1) -0.11344 -0.04999 -0.00867 -0.12211 Z(1) 0.04361 0.00096 0.00059 0.04420 X(2) -3.52527 -0.02971 -0.00623 -3.53149 Y(2) -0.03640 0.01366 -0.00031 -0.03671 Z(2) 0.01468 -0.00001 0.00296 0.01764 X(3) -3.31396 -0.07537 -0.01239 -3.32635 Y(3) 2.42256 0.00986 0.00150 2.42406 Z(3) 0.05778 0.00492 0.00093 0.05871 X(4) -4.15004 0.02932 -0.00786 -4.15790 Y(4) 1.21149 0.00929 0.00489 1.21638 Z(4) 0.02740 0.00291 0.00278 0.03018 X(5) -1.95525 0.07687 -0.00926 -1.96450 Y(5) 2.28140 0.00675 -0.00110 2.28030 Z(5) 0.03409 -0.00021 0.00148 0.03557 X(6) -6.36166 -0.01784 -0.01129 -6.37295 Y(6) 0.97493 -0.00799 0.00870 0.98363 Z(6) 0.03069 0.00084 0.00034 0.03103 X(7) -6.40932 -0.01911 -0.00442 -6.41374 Y(7) 3.65047 0.01710 0.01018 3.66065 Z(7) 0.16083 -0.00360 -0.00175 0.15907 X(8) -1.44762 -0.05659 -0.00703 -1.45464 Y(8) -1.29059 0.01787 -0.00229 -1.29288 Z(8) 0.12005 -0.01314 -0.00463 0.11542 X(9) -1.38500 -0.05211 -0.01077 -1.39577 Y(9) 1.04304 -0.02165 -0.00478 1.03826 Z(9) 0.02930 -0.00036 0.00195 0.03125 X(10) -3.90832 -0.00630 -0.00181 -3.91012 Y(10) 4.59535 -0.02044 0.00341 4.59876 Z(10) 0.16694 -0.00530 -0.00315 0.16378 X(11) -5.50941 0.01540 -0.00364 -5.51305 Y(11) 3.04426 -0.01967 0.00574 3.05000 Z(11) 0.10871 -0.00185 -0.00150 0.10721 X(12) -1.23769 -0.01955 -0.00621 -1.24390 Y(12) 3.10663 -0.00248 0.00063 3.10727 Z(12) 0.01867 0.00274 -0.00103 0.01763 X(13) -4.09839 -0.01449 -0.01527 -4.11365 Y(13) -0.96022 -0.02281 -0.00303 -0.96325 Z(13) -0.00395 0.00480 0.00394 -0.00001 X(14) -5.49557 -0.01625 -0.01055 -5.50612 Y(14) 1.62931 0.01140 0.00398 1.63329 Z(14) 0.04526 0.00424 0.00128 0.04654 X(15) -4.20313 0.02795 0.00317 -4.19995 Y(15) 3.54468 0.03902 0.00626 3.55094 Z(15) 0.11241 0.00020 -0.00225 0.11016 X(16) -0.35105 0.02025 -0.00823 -0.35928 Y(16) 0.98051 0.00789 -0.00326 0.97725 Z(16) -0.01843 -0.00266 0.00381 -0.01461 X(17) -1.99390 0.02613 -0.00294 -1.99684 Y(17) -2.14444 0.03536 0.00162 -2.14283 Z(17) 0.04344 -0.00636 -0.00496 0.03848 X(18) -0.41834 -0.01386 -0.01585 -0.43419 Y(18) -1.29692 -0.00160 -0.00195 -1.29888 Z(18) -0.05134 0.01490 -0.00296 -0.05430 X(19) 2.02080 -0.06882 0.00702 2.02782 Y(19) 0.03684 0.09129 0.00569 0.04253 Z(19) -0.15083 -0.00933 -0.00278 -0.15361 X(20) 3.48447 0.04869 0.00755 3.49202 Y(20) 0.04083 -0.03480 0.00036 0.04119 Z(20) -0.14465 0.00521 -0.00049 -0.14513 X(21) 3.37413 -0.00222 0.01158 3.38571 Y(21) -2.39104 0.02290 0.00529 -2.38574 Z(21) -0.01569 0.00153 0.00097 -0.01472 X(22) 4.14664 -0.02993 0.00951 4.15615 Y(22) -1.15460 0.03599 -0.00468 -1.15928 Z(22) -0.07422 -0.00377 0.00132 -0.07290 X(23) 1.96498 0.00636 0.00948 1.97446 Y(23) -2.30401 0.02749 0.00204 -2.30197 Z(23) -0.03589 -0.00329 -0.00028 -0.03617 X(24) 1.35669 -0.00910 0.01006 1.36674 Y(24) -3.21056 -0.02577 -0.00462 -3.21518 Z(24) 0.02404 -0.00312 0.00358 0.02763 X(25) 3.98624 -0.00943 0.00915 3.99539 Y(25) 1.01141 -0.00734 -0.00334 1.00807 Z(25) -0.18417 -0.00054 0.00077 -0.18340 X(26) 1.38674 0.04944 0.01188 1.39861 Y(26) 1.11914 -0.07640 -0.00465 1.11449 Z(26) -0.18643 0.00500 0.00075 -0.18568 X(27) 1.30577 0.03808 0.01024 1.31601 Y(27) -1.16376 -0.02885 -0.00285 -1.16661 Z(27) -0.11049 0.00312 -0.00342 -0.11391 X(28) 5.55147 0.03586 0.01157 5.56304 Y(28) -1.53189 0.03391 0.00589 -1.52600 Z(28) -0.01619 0.00156 0.00080 -0.01539 X(29) 4.27318 -0.00333 0.00084 4.27402 Y(29) -3.44391 -0.05894 -0.00389 -3.44780 Z(29) 0.07834 0.00374 0.00063 0.07897 X(30) 5.61202 0.01457 0.01153 5.62355 Y(30) -2.90208 0.00056 -0.00108 -2.90317 Z(30) 0.08029 0.00175 -0.00011 0.08018 X(31) 6.39107 -0.01192 0.01599 6.40705 Y(31) -0.83384 -0.01507 -0.00738 -0.84122 Z(31) -0.03379 -0.00049 0.00074 -0.03304 X(32) 6.52089 0.00393 0.01081 6.53171 Y(32) -3.49621 -0.00424 -0.00866 -3.50487 Z(32) 0.15782 -0.00394 -0.00265 0.15518 X(33) 4.02329 0.00368 0.00389 4.02718 Y(33) -4.50654 0.01743 -0.00013 -4.50667 Z(33) 0.14230 -0.00028 -0.00232 0.13998 ------------------------------------------------------------------------------- ==> 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 -856.99648352 -5.48e-04 1.11e-02 3.33e-03 o 3.02e-02 1.19e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.1417163076 -0.1221142608 0.0441971960 C -3.5314942645 -0.0367127189 0.0176397820 C -3.3263487361 2.4240589431 0.0587128052 C -4.1578967445 1.2163760405 0.0301778999 C -1.9645018984 2.2803023462 0.0355748005 H -6.3729474475 0.9836348633 0.0310284375 H -6.4137402341 3.6606527472 0.1590717639 N -1.4546431476 -1.2928812957 0.1154224804 N -1.3957650827 1.0382611108 0.0312465695 H -3.9101235196 4.5987588770 0.1637830229 C -5.5130525176 3.0500020750 0.1072146218 H -1.2438995992 3.1072659577 0.0176310577 H -4.1136543879 -0.9632491634 -0.0000085019 C -5.5061182935 1.6332899210 0.0465446093 C -4.1999538262 3.5509365182 0.1101562472 H -0.3592817387 0.9772518643 -0.0146146786 H -1.9968356155 -2.1428283292 0.0384795328 H -0.4341922392 -1.2988751929 -0.0542996584 C 2.0278241263 0.0425307294 -0.1536078700 C 3.4920183613 0.0411941499 -0.1451322127 C 3.3857070938 -2.3857430262 -0.0147186947 C 4.1561508875 -1.1592794984 -0.0728956474 C 1.9744598950 -2.3019660191 -0.0361685691 H 1.3667428620 -3.2151806020 0.0276251859 H 3.9953935780 1.0080732058 -0.1834005680 O 1.3986144426 1.1144888457 -0.1856831379 N 1.3160113217 -1.1666104315 -0.1139114076 C 5.5630420622 -1.5259988165 -0.0153868915 C 4.2740246506 -3.4477984223 0.0789658532 C 5.6235487602 -2.9031687743 0.0801751373 H 6.4070517636 -0.8412172459 -0.0330423044 H 6.5317059211 -3.5048681160 0.1551752425 H 4.0271780831 -4.5066733458 0.1399811111 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.142539052676 -0.122271946770 0.044208517726 C -3.532317009500 -0.036870404882 0.017651103742 C -3.327171481178 2.423901257101 0.058724126930 C -4.158719489572 1.216218354513 0.030189221559 C -1.965324643472 2.280144660255 0.035586122163 H -6.373770192587 0.983477177351 0.031039759165 H -6.414562979150 3.660495061164 0.159083085615 N -1.455465892647 -1.293038981694 0.115433802149 N -1.396587827725 1.038103424764 0.031257891190 H -3.910946264661 4.598601191010 0.163794344551 C -5.513875262655 3.049844389003 0.107225943510 H -1.244722344246 3.107108271705 0.017642379431 H -4.114477132907 -0.963406849441 0.000002819791 C -5.506941038501 1.633132234957 0.046555930957 C -4.200776571255 3.550778832165 0.110167568896 H -0.360104483756 0.977094178271 -0.014603356896 H -1.997658360495 -2.142986015164 0.038490854472 H -0.435014984292 -1.299032878917 -0.054288336649 C 2.027001381278 0.042373043453 -0.153596548300 C 3.491195616290 0.041036463942 -0.145120891016 C 3.384884348760 -2.385900712168 -0.014707372974 C 4.155328142495 -1.159437184412 -0.072884325706 C 1.973637149966 -2.302123705059 -0.036157247375 H 1.365920116947 -3.215338287969 0.027636507645 H 3.994570832969 1.007915519803 -0.183389246262 O 1.397791697514 1.114331159687 -0.185671816221 N 1.315188576643 -1.166768117518 -0.113900085930 C 5.562219317153 -1.526156502469 -0.015375569763 C 4.273201905589 -3.447956108272 0.078977174867 C 5.622726015166 -2.903326460331 0.080186459011 H 6.406229018597 -0.841374931860 -0.033030982727 H 6.530883176031 -3.505025802020 0.155186564162 H 4.026355338013 -4.506831031816 0.139992432806 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:05:45 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.142539052676 -0.122271946770 0.044208517726 12.000000000000 C -3.532317009500 -0.036870404882 0.017651103742 12.000000000000 C -3.327171481178 2.423901257101 0.058724126930 12.000000000000 C -4.158719489572 1.216218354513 0.030189221559 12.000000000000 C -1.965324643472 2.280144660255 0.035586122163 12.000000000000 H -6.373770192587 0.983477177351 0.031039759165 1.007825032230 H -6.414562979150 3.660495061164 0.159083085615 1.007825032230 N -1.455465892647 -1.293038981694 0.115433802149 14.003074004430 N -1.396587827725 1.038103424764 0.031257891190 14.003074004430 H -3.910946264661 4.598601191010 0.163794344551 1.007825032230 C -5.513875262655 3.049844389003 0.107225943510 12.000000000000 H -1.244722344246 3.107108271705 0.017642379431 1.007825032230 H -4.114477132907 -0.963406849441 0.000002819791 1.007825032230 C -5.506941038501 1.633132234957 0.046555930957 12.000000000000 C -4.200776571255 3.550778832165 0.110167568896 12.000000000000 H -0.360104483756 0.977094178271 -0.014603356896 1.007825032230 H -1.997658360495 -2.142986015164 0.038490854472 1.007825032230 H -0.435014984292 -1.299032878917 -0.054288336649 1.007825032230 C 2.027001381278 0.042373043453 -0.153596548300 12.000000000000 C 3.491195616290 0.041036463942 -0.145120891016 12.000000000000 C 3.384884348760 -2.385900712168 -0.014707372974 12.000000000000 C 4.155328142495 -1.159437184412 -0.072884325706 12.000000000000 C 1.973637149966 -2.302123705059 -0.036157247375 12.000000000000 H 1.365920116947 -3.215338287969 0.027636507645 1.007825032230 H 3.994570832969 1.007915519803 -0.183389246262 1.007825032230 O 1.397791697514 1.114331159687 -0.185671816221 15.994914619570 N 1.315188576643 -1.166768117518 -0.113900085930 14.003074004430 C 5.562219317153 -1.526156502469 -0.015375569763 12.000000000000 C 4.273201905589 -3.447956108272 0.078977174867 12.000000000000 C 5.622726015166 -2.903326460331 0.080186459011 12.000000000000 H 6.406229018597 -0.841374931860 -0.033030982727 1.007825032230 H 6.530883176031 -3.505025802020 0.155186564162 1.007825032230 H 4.026355338013 -4.506831031816 0.139992432806 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04741 B = 0.00408 C = 0.00376 [cm^-1] Rotational constants: A = 1421.34407 B = 122.34691 C = 112.72715 [MHz] Nuclear repulsion = 1334.881845519895705 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681862 Total Blocks = 5004 Max Points = 256 Max Functions = 245 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.048 GiB; user supplied 45.775 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46873 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.1930 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 4.1031173572E-04. Reciprocal condition number of the overlap matrix is 6.8245992166E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00356133127877 -8.57004e+02 2.25439e-04 @DF-RKS iter 1: -856.99480129670451 8.76003e-03 1.39343e-04 DIIS/ADIIS @DF-RKS iter 2: -856.63691313883419 3.57888e-01 1.46576e-03 DIIS/ADIIS @DF-RKS iter 3: -856.98196863189662 -3.45055e-01 3.39620e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99519762833870 -1.32290e-02 1.03629e-04 DIIS/ADIIS @DF-RKS iter 5: -856.99580578909502 -6.08161e-04 7.90145e-05 DIIS @DF-RKS iter 6: -856.99674647342079 -9.40684e-04 1.50524e-05 DIIS @DF-RKS iter 7: -856.99676002805234 -1.35546e-05 1.04528e-05 DIIS @DF-RKS iter 8: -856.99676102540900 -9.97357e-07 6.15951e-06 DIIS @DF-RKS iter 9: -856.99676486431474 -3.83891e-06 3.26253e-06 DIIS @DF-RKS iter 10: -856.99676633541219 -1.47110e-06 9.00227e-07 DIIS @DF-RKS iter 11: -856.99676638270819 -4.72960e-08 6.42736e-07 DIIS @DF-RKS iter 12: -856.99676642581187 -4.31037e-08 3.54542e-07 DIIS @DF-RKS iter 13: -856.99676643744431 -1.16324e-08 2.08965e-07 DIIS @DF-RKS iter 14: -856.99676644318583 -5.74153e-09 6.82082e-08 DIIS @DF-RKS iter 15: -856.99676644366787 -4.82032e-10 3.65481e-08 DIIS @DF-RKS iter 16: -856.99676644382953 -1.61663e-10 9.96019e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999724589 ; deviation = -2.754e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135173 2A -14.378985 3A -14.338583 4A -14.336252 5A -10.296498 6A -10.273468 7A -10.255162 8A -10.237348 9A -10.220675 10A -10.218287 11A -10.217708 12A -10.209396 13A -10.207211 14A -10.200188 15A -10.186563 16A -10.185290 17A -10.177390 18A -10.171958 19A -10.166842 20A -10.160789 21A -1.047991 22A -0.990510 23A -0.940920 24A -0.904156 25A -0.882788 26A -0.852711 27A -0.786668 28A -0.768812 29A -0.748768 30A -0.739700 31A -0.694255 32A -0.681257 33A -0.645181 34A -0.636388 35A -0.604814 36A -0.590736 37A -0.569560 38A -0.563828 39A -0.541009 40A -0.539332 41A -0.514698 42A -0.497984 43A -0.494972 44A -0.480154 45A -0.474442 46A -0.454406 47A -0.448252 48A -0.440700 49A -0.435496 50A -0.434208 51A -0.430367 52A -0.404405 53A -0.400572 54A -0.387463 55A -0.386157 56A -0.371034 57A -0.368883 58A -0.363199 59A -0.353119 60A -0.335225 61A -0.333451 62A -0.319866 63A -0.297082 64A -0.276813 65A -0.269380 66A -0.250510 67A -0.236845 68A -0.216161 69A -0.154868 Virtual: 70A -0.140485 71A -0.036532 72A -0.027300 73A 0.026287 74A 0.032325 75A 0.053525 76A 0.058679 77A 0.071346 78A 0.079901 79A 0.087270 80A 0.089586 81A 0.095759 82A 0.100374 83A 0.107164 84A 0.118412 85A 0.120429 86A 0.134827 87A 0.146655 88A 0.151555 89A 0.164520 90A 0.166857 91A 0.168367 92A 0.200921 93A 0.211308 94A 0.223411 95A 0.237381 96A 0.249891 97A 0.255160 98A 0.273267 99A 0.281249 100A 0.288822 101A 0.297319 102A 0.306844 103A 0.319432 104A 0.321985 105A 0.347059 106A 0.371220 107A 0.383060 108A 0.389565 109A 0.392159 110A 0.405772 111A 0.413685 112A 0.420785 113A 0.424243 114A 0.431362 115A 0.442268 116A 0.452590 117A 0.462142 118A 0.473614 119A 0.474731 120A 0.479375 121A 0.483530 122A 0.483945 123A 0.488929 124A 0.496829 125A 0.501701 126A 0.503384 127A 0.508808 128A 0.510760 129A 0.513098 130A 0.519785 131A 0.523603 132A 0.539425 133A 0.541991 134A 0.551570 135A 0.554234 136A 0.563180 137A 0.564417 138A 0.585835 139A 0.590093 140A 0.595531 141A 0.598295 142A 0.610880 143A 0.615938 144A 0.617260 145A 0.626091 146A 0.632306 147A 0.642164 148A 0.650992 149A 0.665570 150A 0.678641 151A 0.680424 152A 0.681920 153A 0.692575 154A 0.699115 155A 0.703325 156A 0.705009 157A 0.716294 158A 0.719477 159A 0.723077 160A 0.733047 161A 0.757846 162A 0.771450 163A 0.805468 164A 0.813339 165A 0.819437 166A 0.832687 167A 0.837694 168A 0.842485 169A 0.860744 170A 0.865246 171A 0.879175 172A 0.882522 173A 0.893603 174A 0.899154 175A 0.914074 176A 0.919878 177A 0.924546 178A 0.929468 179A 0.947972 180A 0.952457 181A 0.962425 182A 0.965449 183A 0.992079 184A 0.996217 185A 0.998524 186A 1.009584 187A 1.017159 188A 1.021701 189A 1.032850 190A 1.033805 191A 1.035490 192A 1.039327 193A 1.048920 194A 1.053513 195A 1.059400 196A 1.063574 197A 1.079924 198A 1.106676 199A 1.111166 200A 1.113076 201A 1.132711 202A 1.160782 203A 1.162130 204A 1.171044 205A 1.186443 206A 1.188145 207A 1.200360 208A 1.215230 209A 1.232499 210A 1.247332 211A 1.276892 212A 1.301548 213A 1.304613 214A 1.321211 215A 1.328597 216A 1.348865 217A 1.363898 218A 1.382127 219A 1.392822 220A 1.404785 221A 1.417212 222A 1.425382 223A 1.438635 224A 1.442137 225A 1.453302 226A 1.471216 227A 1.476493 228A 1.496837 229A 1.498288 230A 1.509812 231A 1.513057 232A 1.523480 233A 1.525562 234A 1.541439 235A 1.545047 236A 1.554254 237A 1.559107 238A 1.562648 239A 1.576692 240A 1.590430 241A 1.596304 242A 1.609975 243A 1.616209 244A 1.623092 245A 1.635657 246A 1.638181 247A 1.642137 248A 1.661619 249A 1.674543 250A 1.680916 251A 1.684288 252A 1.690338 253A 1.692994 254A 1.700046 255A 1.704827 256A 1.706050 257A 1.741021 258A 1.744321 259A 1.745885 260A 1.750987 261A 1.772387 262A 1.783033 263A 1.785158 264A 1.800162 265A 1.801050 266A 1.807626 267A 1.818049 268A 1.823961 269A 1.830529 270A 1.858990 271A 1.870300 272A 1.873278 273A 1.879795 274A 1.883456 275A 1.903202 276A 1.907200 277A 1.921046 278A 1.937821 279A 1.958172 280A 1.973573 281A 2.016448 282A 2.027862 283A 2.038200 284A 2.048941 285A 2.058806 286A 2.060192 287A 2.071416 288A 2.085509 289A 2.095069 290A 2.104345 291A 2.123560 292A 2.134894 293A 2.136555 294A 2.147488 295A 2.160450 296A 2.168932 297A 2.181100 298A 2.192299 299A 2.208252 300A 2.221978 301A 2.245352 302A 2.256849 303A 2.258497 304A 2.282738 305A 2.292139 306A 2.344363 307A 2.370228 308A 2.389714 309A 2.399104 310A 2.417292 311A 2.438591 312A 2.440199 313A 2.452883 314A 2.465243 315A 2.476778 316A 2.483843 317A 2.490323 318A 2.503782 319A 2.504494 320A 2.532279 321A 2.549106 322A 2.604028 323A 2.617712 324A 2.625757 325A 2.664416 326A 2.688318 327A 2.714123 328A 2.722391 329A 2.780649 330A 2.803609 331A 2.817598 332A 2.837172 333A 2.875532 334A 2.942774 335A 2.981457 336A 3.020449 337A 3.031742 338A 3.045489 339A 3.213696 340A 3.263839 341A 3.282418 342A 3.369259 343A 3.399129 344A 3.508372 345A 3.556530 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99676644382953 => Energetics <= Nuclear Repulsion Energy = 1334.8818455198957054 One-Electron Energy = -3811.0846819547459745 Two-Electron Energy = 1717.1531665724041886 DFT Exchange-Correlation Energy = -97.9470965813835193 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9967664438296424 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 : 3.6730268 -2.3580848 1.3149420 Dipole Y : 0.4492012 -1.9960489 -1.5468476 Dipole Z : -0.4119851 0.4185835 0.0065984 Magnitude : 2.0302349 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:09:18 2023 Module time: user time = 211.25 seconds = 3.52 minutes system time = 1.12 seconds = 0.02 minutes total time = 213 seconds = 3.55 minutes Total time: user time = 5861.61 seconds = 97.69 minutes system time = 37.35 seconds = 0.62 minutes total time = 5909 seconds = 98.48 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:09:18 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.142539052676 -0.122271946770 0.044208517726 12.000000000000 C -3.532317009500 -0.036870404882 0.017651103742 12.000000000000 C -3.327171481178 2.423901257101 0.058724126930 12.000000000000 C -4.158719489572 1.216218354513 0.030189221559 12.000000000000 C -1.965324643472 2.280144660255 0.035586122163 12.000000000000 H -6.373770192587 0.983477177351 0.031039759165 1.007825032230 H -6.414562979150 3.660495061164 0.159083085615 1.007825032230 N -1.455465892647 -1.293038981694 0.115433802149 14.003074004430 N -1.396587827725 1.038103424764 0.031257891190 14.003074004430 H -3.910946264661 4.598601191010 0.163794344551 1.007825032230 C -5.513875262655 3.049844389003 0.107225943510 12.000000000000 H -1.244722344246 3.107108271705 0.017642379431 1.007825032230 H -4.114477132907 -0.963406849441 0.000002819791 1.007825032230 C -5.506941038501 1.633132234957 0.046555930957 12.000000000000 C -4.200776571255 3.550778832165 0.110167568896 12.000000000000 H -0.360104483756 0.977094178271 -0.014603356896 1.007825032230 H -1.997658360495 -2.142986015164 0.038490854472 1.007825032230 H -0.435014984292 -1.299032878917 -0.054288336649 1.007825032230 C 2.027001381278 0.042373043453 -0.153596548300 12.000000000000 C 3.491195616290 0.041036463942 -0.145120891016 12.000000000000 C 3.384884348760 -2.385900712168 -0.014707372974 12.000000000000 C 4.155328142495 -1.159437184412 -0.072884325706 12.000000000000 C 1.973637149966 -2.302123705059 -0.036157247375 12.000000000000 H 1.365920116947 -3.215338287969 0.027636507645 1.007825032230 H 3.994570832969 1.007915519803 -0.183389246262 1.007825032230 O 1.397791697514 1.114331159687 -0.185671816221 15.994914619570 N 1.315188576643 -1.166768117518 -0.113900085930 14.003074004430 C 5.562219317153 -1.526156502469 -0.015375569763 12.000000000000 C 4.273201905589 -3.447956108272 0.078977174867 12.000000000000 C 5.622726015166 -2.903326460331 0.080186459011 12.000000000000 H 6.406229018597 -0.841374931860 -0.033030982727 1.007825032230 H 6.530883176031 -3.505025802020 0.155186564162 1.007825032230 H 4.026355338013 -4.506831031816 0.139992432806 1.007825032230 Nuclear repulsion = 1334.881845519895705 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681862 Total Blocks = 5004 Max Points = 256 Max Functions = 245 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.007989898491 -0.001442393220 0.000057522231 2 0.009918765252 0.000433682079 0.000077855687 3 0.000095700677 -0.001010219613 -0.000460446374 4 -0.001566570657 0.003902467723 -0.000200284619 5 -0.009267990958 0.000469934568 0.000181950524 6 0.003230606391 0.001940624098 -0.000139429924 7 0.000610777839 -0.000982886129 0.000599176223 8 0.008029694714 -0.001852383540 0.000160085861 9 0.003699349035 0.000671893484 0.000174182364 10 -0.000662131319 0.000204270069 0.000556238977 11 -0.002774362282 0.000241926757 0.000079503413 12 0.003766092911 0.002178327848 -0.000469655839 13 -0.000698279974 -0.001250744670 -0.000601083310 14 -0.002104839722 -0.004244967681 -0.000593447176 15 0.006220521234 -0.001088619295 -0.000098437152 16 0.000502145453 -0.000851259922 0.000287351764 17 -0.001081559742 -0.000015184343 0.001028256763 18 -0.003284189766 0.000240881390 -0.000856664808 19 0.001750814505 0.001765745412 0.000304398883 20 -0.008002312186 0.009228163049 -0.000810467243 21 0.003018372238 0.004627316629 -0.000575130826 22 0.003683340539 -0.015029827269 0.001034975356 23 -0.000260305751 -0.000132526281 0.000105135494 24 -0.000875534455 0.000272934411 0.000729089101 25 0.000200288246 -0.000634322472 0.000161345661 26 0.001097810625 -0.001082108790 -0.000135686642 27 -0.001443264407 0.000011951930 -0.000340902555 28 -0.002459488665 0.008286228998 -0.000868483278 29 -0.007424139971 -0.000790928900 0.000001940323 30 0.002131394289 -0.002051450377 0.000041748591 31 -0.000169108069 -0.001332471607 0.000179242889 32 0.001165984536 -0.001197818289 0.000571861617 33 0.000778885428 0.000539652468 -0.000200038293 *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:10:19 2023 Module time: user time = 60.24 seconds = 1.00 minutes system time = 0.57 seconds = 0.01 minutes total time = 61 seconds = 1.02 minutes Total time: user time = 5921.85 seconds = 98.70 minutes system time = 37.92 seconds = 0.63 minutes total time = 5970 seconds = 99.50 minutes ----------------------------------------- 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 -4.04881202 -0.23106049 0.08354199 6.000000 12.000000 -6.67511174 -0.06967497 0.03335575 6.000000 12.000000 -6.28744287 4.58050953 0.11097252 6.000000 12.000000 -7.85884087 2.29831960 0.05704936 6.000000 12.000000 -3.71392532 4.30884893 0.06724802 1.000000 1.007825 -12.04468005 1.85850252 0.05865664 1.000000 1.007825 -12.12176725 6.91733315 0.30062346 7.000000 14.003074 -2.75043192 -2.44348954 0.21813827 7.000000 14.003074 -2.63916850 1.96173116 0.05906885 1.000000 1.007825 -7.39061733 8.69009681 0.30952645 6.000000 12.000000 -10.41971414 5.76337062 0.20262767 1.000000 1.007825 -2.35218433 5.87158368 0.03333927 1.000000 1.007825 -7.77523493 -1.82057509 0.00000533 6.000000 12.000000 -10.40661035 3.08617265 0.08797796 6.000000 12.000000 -7.93831723 6.70999952 0.20818653 1.000000 1.007825 -0.68049885 1.84644040 -0.02759635 1.000000 1.007825 -3.77502719 -4.04965666 0.07273717 1.000000 1.007825 -0.82205918 -2.45481637 -0.10259009 6.000000 12.000000 3.83047747 0.08007345 -0.29025541 6.000000 12.000000 6.59740357 0.07754768 -0.27423874 6.000000 12.000000 6.39650439 -4.50869891 -0.02779291 6.000000 12.000000 7.85243215 -2.19101874 -0.13773141 6.000000 12.000000 3.72963368 -4.35038331 -0.06832729 1.000000 1.007825 2.58121493 -6.07610876 0.05222543 1.000000 1.007825 7.54864486 1.90468429 -0.34655545 8.000000 15.994915 2.64144349 2.10578070 -0.35086888 7.000000 14.003074 2.48534621 -2.20487219 -0.21523997 6.000000 12.000000 10.51107116 -2.88401781 -0.02905562 6.000000 12.000000 8.07518128 -6.51569274 0.14924523 6.000000 12.000000 10.62541225 -5.48649186 0.15153045 1.000000 1.007825 12.10601834 -1.58996819 -0.06241951 1.000000 1.007825 12.34158056 -6.62353883 0.29326010 1.000000 1.007825 7.60870887 -8.51667634 0.26454736 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.048812 -2.142539 Y(1) = -0.231060 -0.122272 Z(1) = 0.083542 0.044209 X(2) = -6.675112 -3.532317 Y(2) = -0.069675 -0.036870 Z(2) = 0.033356 0.017651 X(3) = -6.287443 -3.327171 Y(3) = 4.580510 2.423901 Z(3) = 0.110973 0.058724 X(4) = -7.858841 -4.158719 Y(4) = 2.298320 1.216218 Z(4) = 0.057049 0.030189 X(5) = -3.713925 -1.965325 Y(5) = 4.308849 2.280145 Z(5) = 0.067248 0.035586 X(6) = -12.044680 -6.373770 Y(6) = 1.858503 0.983477 Z(6) = 0.058657 0.031040 X(7) = -12.121767 -6.414563 Y(7) = 6.917333 3.660495 Z(7) = 0.300623 0.159083 X(8) = -2.750432 -1.455466 Y(8) = -2.443490 -1.293039 Z(8) = 0.218138 0.115434 X(9) = -2.639169 -1.396588 Y(9) = 1.961731 1.038103 Z(9) = 0.059069 0.031258 X(10) = -7.390617 -3.910946 Y(10) = 8.690097 4.598601 Z(10) = 0.309526 0.163794 X(11) = -10.419714 -5.513875 Y(11) = 5.763371 3.049844 Z(11) = 0.202628 0.107226 X(12) = -2.352184 -1.244722 Y(12) = 5.871584 3.107108 Z(12) = 0.033339 0.017642 X(13) = -7.775235 -4.114477 Y(13) = -1.820575 -0.963407 Z(13) = 0.000005 0.000003 X(14) = -10.406610 -5.506941 Y(14) = 3.086173 1.633132 Z(14) = 0.087978 0.046556 X(15) = -7.938317 -4.200777 Y(15) = 6.710000 3.550779 Z(15) = 0.208187 0.110168 X(16) = -0.680499 -0.360104 Y(16) = 1.846440 0.977094 Z(16) = -0.027596 -0.014603 X(17) = -3.775027 -1.997658 Y(17) = -4.049657 -2.142986 Z(17) = 0.072737 0.038491 X(18) = -0.822059 -0.435015 Y(18) = -2.454816 -1.299033 Z(18) = -0.102590 -0.054288 X(19) = 3.830477 2.027001 Y(19) = 0.080073 0.042373 Z(19) = -0.290255 -0.153597 X(20) = 6.597404 3.491196 Y(20) = 0.077548 0.041036 Z(20) = -0.274239 -0.145121 X(21) = 6.396504 3.384884 Y(21) = -4.508699 -2.385901 Z(21) = -0.027793 -0.014707 X(22) = 7.852432 4.155328 Y(22) = -2.191019 -1.159437 Z(22) = -0.137731 -0.072884 X(23) = 3.729634 1.973637 Y(23) = -4.350383 -2.302124 Z(23) = -0.068327 -0.036157 X(24) = 2.581215 1.365920 Y(24) = -6.076109 -3.215338 Z(24) = 0.052225 0.027637 X(25) = 7.548645 3.994571 Y(25) = 1.904684 1.007916 Z(25) = -0.346555 -0.183389 X(26) = 2.641443 1.397792 Y(26) = 2.105781 1.114331 Z(26) = -0.350869 -0.185672 X(27) = 2.485346 1.315189 Y(27) = -2.204872 -1.166768 Z(27) = -0.215240 -0.113900 X(28) = 10.511071 5.562219 Y(28) = -2.884018 -1.526157 Z(28) = -0.029056 -0.015376 X(29) = 8.075181 4.273202 Y(29) = -6.515693 -3.447956 Z(29) = 0.149245 0.078977 X(30) = 10.625412 5.622726 Y(30) = -5.486492 -2.903326 Z(30) = 0.151530 0.080186 X(31) = 12.106018 6.406229 Y(31) = -1.589968 -0.841375 Z(31) = -0.062420 -0.033031 X(32) = 12.341581 6.530883 Y(32) = -6.623539 -3.505026 Z(32) = 0.293260 0.155187 X(33) = 7.608709 4.026355 Y(33) = -8.516676 -4.506831 Z(33) = 0.264547 0.139992 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.14254 0.06583 -0.00557 -2.14811 Y(1) -0.12227 0.01188 -0.00523 -0.12750 Z(1) 0.04421 -0.00047 0.00040 0.04461 X(2) -3.53232 -0.08172 -0.01423 -3.54655 Y(2) -0.03687 -0.00357 -0.00117 -0.03804 Z(2) 0.01765 -0.00064 0.00293 0.02058 X(3) -3.32717 -0.00079 -0.00393 -3.33111 Y(3) 2.42390 0.00832 0.00621 2.43011 Z(3) 0.05872 0.00379 0.00129 0.06001 X(4) -4.15872 0.01291 -0.00857 -4.16728 Y(4) 1.21622 -0.03215 0.00135 1.21757 Z(4) 0.03019 0.00165 0.00288 0.03307 X(5) -1.96532 0.07636 -0.00915 -1.97447 Y(5) 2.28014 -0.00387 -0.00693 2.27321 Z(5) 0.03559 -0.00150 0.00102 0.03661 X(6) -6.37377 -0.02662 -0.01619 -6.38996 Y(6) 0.98348 -0.01599 0.00633 0.98980 Z(6) 0.03104 0.00115 0.00052 0.03156 X(7) -6.41456 -0.00503 -0.00613 -6.42069 Y(7) 3.66050 0.00810 0.01137 3.67186 Z(7) 0.15908 -0.00494 -0.00237 0.15671 X(8) -1.45547 -0.06615 -0.01228 -1.46775 Y(8) -1.29304 0.01526 0.00111 -1.29193 Z(8) 0.11543 -0.00132 -0.00406 0.11137 X(9) -1.39659 -0.03048 -0.00978 -1.40637 Y(9) 1.03810 -0.00554 -0.00581 1.03229 Z(9) 0.03126 -0.00144 0.00157 0.03282 X(10) -3.91095 0.00546 -0.00088 -3.91183 Y(10) 4.59860 -0.00168 0.00304 4.60164 Z(10) 0.16379 -0.00458 -0.00370 0.16009 X(11) -5.51388 0.02286 -0.00267 -5.51655 Y(11) 3.04984 -0.00199 0.00697 3.05682 Z(11) 0.10723 -0.00066 -0.00138 0.10585 X(12) -1.24472 -0.03103 -0.00826 -1.25298 Y(12) 3.10711 -0.01795 0.00047 3.10757 Z(12) 0.01764 0.00387 -0.00048 0.01716 X(13) -4.11448 0.00575 -0.01591 -4.13038 Y(13) -0.96341 0.01030 -0.00322 -0.96662 Z(13) 0.00000 0.00495 0.00428 0.00429 X(14) -5.50694 0.01734 -0.00725 -5.51420 Y(14) 1.63313 0.03497 0.00602 1.63915 Z(14) 0.04656 0.00489 0.00160 0.04815 X(15) -4.20078 -0.05125 -0.00694 -4.20772 Y(15) 3.55078 0.00897 0.00424 3.55502 Z(15) 0.11017 0.00081 -0.00205 0.10812 X(16) -0.36010 -0.00414 -0.01023 -0.37033 Y(16) 0.97709 0.00701 -0.00277 0.97432 Z(16) -0.01460 -0.00237 0.00367 -0.01093 X(17) -1.99766 0.00891 -0.00316 -2.00081 Y(17) -2.14299 0.00013 0.00041 -2.14258 Z(17) 0.03849 -0.00847 -0.00595 0.03254 X(18) -0.43501 0.02706 -0.01552 -0.45053 Y(18) -1.29903 -0.00198 -0.00289 -1.30192 Z(18) -0.05429 0.00706 -0.00294 -0.05723 X(19) 2.02700 -0.01442 0.00725 2.03425 Y(19) 0.04237 -0.01455 0.00023 0.04260 Z(19) -0.15360 -0.00251 -0.00315 -0.15675 X(20) 3.49120 0.06593 0.01303 3.50423 Y(20) 0.04104 -0.07603 -0.00410 0.03694 Z(20) -0.14512 0.00668 0.00056 -0.14456 X(21) 3.38488 -0.02487 0.00890 3.39379 Y(21) -2.38590 -0.03812 -0.00258 -2.38848 Z(21) -0.01471 0.00474 0.00203 -0.01267 X(22) 4.15533 -0.03035 0.01006 4.16539 Y(22) -1.15944 0.12383 0.00761 -1.15182 Z(22) -0.07288 -0.00853 -0.00024 -0.07313 X(23) 1.97364 0.00214 0.01105 1.98468 Y(23) -2.30212 0.00109 -0.00058 -2.30270 Z(23) -0.03616 -0.00087 0.00002 -0.03613 X(24) 1.36592 0.00721 0.00933 1.37525 Y(24) -3.21534 -0.00225 -0.00550 -3.22084 Z(24) 0.02764 -0.00601 0.00260 0.03024 X(25) 3.99457 -0.00165 0.00797 4.00254 Y(25) 1.00792 0.00523 -0.00296 1.00496 Z(25) -0.18339 -0.00133 0.00042 -0.18297 X(26) 1.39779 -0.00904 0.00715 1.40494 Y(26) 1.11433 0.00892 -0.00292 1.11141 Z(26) -0.18567 0.00112 0.00078 -0.18489 X(27) 1.31519 0.01189 0.00800 1.32319 Y(27) -1.16677 -0.00010 0.00294 -1.16383 Z(27) -0.11390 0.00281 -0.00288 -0.11678 X(28) 5.56222 0.02026 0.01168 5.57390 Y(28) -1.52616 -0.06827 -0.00332 -1.52948 Z(28) -0.01538 0.00716 0.00183 -0.01355 X(29) 4.27320 0.06117 0.00841 4.28162 Y(29) -3.44796 0.00652 0.00068 -3.44728 Z(29) 0.07898 -0.00002 -0.00021 0.07877 X(30) 5.62273 -0.01756 0.00915 5.63188 Y(30) -2.90333 0.01690 -0.00325 -2.90658 Z(30) 0.08019 -0.00034 0.00025 0.08043 X(31) 6.40623 0.00139 0.01392 6.42015 Y(31) -0.84137 0.01098 -0.00598 -0.84736 Z(31) -0.03303 -0.00148 0.00045 -0.03258 X(32) 6.53088 -0.00961 0.00657 6.53745 Y(32) -3.50503 0.00987 -0.00522 -3.51025 Z(32) 0.15519 -0.00471 -0.00337 0.15182 X(33) 4.02636 -0.00642 0.00259 4.02894 Y(33) -4.50683 -0.00445 -0.00208 -4.50892 Z(33) 0.13999 0.00165 -0.00187 0.13812 ------------------------------------------------------------------------------- ==> 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 -856.99676644 -2.83e-04 1.50e-02 3.26e-03 o 3.06e-02 1.19e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.1481103860 -0.1275039125 0.0446073226 C -3.5465498201 -0.0380373537 0.0205768092 C -3.3311050342 2.4301079299 0.0600131278 C -4.1672847566 1.2175661950 0.0330711028 C -1.9744728582 2.2732106459 0.0366106537 H -6.3899558587 0.9898043640 0.0315625977 H -6.4206939452 3.6718645880 0.1567138153 N -1.4677485662 -1.2919330415 0.1113712303 N -1.4063699771 1.0322911211 0.0328241470 H -3.9118301466 4.6016435297 0.1600895769 C -5.5165456004 3.0568185128 0.1058488076 H -1.2529777012 3.1075747449 0.0171643523 H -4.1303847938 -0.9666231499 0.0042864338 C -5.5141955182 1.6391548608 0.0481541614 C -4.2077158814 3.5550204219 0.1081195736 H -0.3703333378 0.9743191948 -0.0109336162 H -2.0008136203 -2.1425804736 0.0325430338 H -0.4505305126 -1.3019202516 -0.0572267995 C 2.0342541875 0.0426020436 -0.1567459380 C 3.5042290633 0.0369374924 -0.1445605281 C 3.3937873730 -2.3884825993 -0.0126732593 C 4.1653887164 -1.1518236391 -0.0731286084 C 1.9846824042 -2.3027033293 -0.0361335240 H 1.3752467763 -3.2208354039 0.0302376073 H 4.0025415534 1.0049600770 -0.1829655772 O 1.4049420869 1.1114068229 -0.1848882919 N 1.3231885551 -1.1638269540 -0.1167787001 C 5.5738995670 -1.5294813041 -0.0135493162 C 4.2816157273 -3.4472776997 0.0787684528 C 5.6318771279 -2.9065760740 0.0804347766 H 6.4201506239 -0.8473582323 -0.0325812456 H 6.5374509203 -3.5102500978 0.1518165381 H 4.0289447586 -4.5089154282 0.1381192872 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.148627101080 -0.127477977491 0.044524205765 C -3.547066535215 -0.038011418720 0.020493692383 C -3.331621749313 2.430133864866 0.059930011008 C -4.167801471709 1.217592130015 0.032987985984 C -1.974989573268 2.273236580888 0.036527536883 H -6.390472573801 0.989830298960 0.031479480885 H -6.421210660310 3.671890523037 0.156630698505 N -1.468265281308 -1.291907106509 0.111288113466 N -1.406886692205 1.032317056087 0.032741030229 H -3.912346861709 4.601669464683 0.160006460151 C -5.517062315497 3.056844447824 0.105765690801 H -1.253494416268 3.107600679867 0.017081235536 H -4.130901508900 -0.966597214912 0.004203317042 C -5.514712233270 1.639180795800 0.048071044620 C -4.208232596494 3.555046356840 0.108036456831 H -0.370850052893 0.974345129779 -0.011016733014 H -2.001330335402 -2.142554538561 0.032459917019 H -0.451047227693 -1.301894316592 -0.057309916302 C 2.033737472397 0.042627978582 -0.156829054742 C 3.503712348155 0.036963427438 -0.144643644904 C 3.393270657908 -2.388456664312 -0.012756376127 C 4.164872001255 -1.151797704135 -0.073211725232 C 1.984165689095 -2.302677394335 -0.036216640827 H 1.374730061233 -3.220809468932 0.030154490480 H 4.002024838253 1.004986012031 -0.183048693951 O 1.404425371826 1.111432757923 -0.184971408710 N 1.322671839982 -1.163801018987 -0.116861816839 C 5.573382851900 -1.529455369104 -0.013632433033 C 4.281099012195 -3.447251764671 0.078685336054 C 5.631360412840 -2.906550139010 0.080351659768 H 6.419633908826 -0.847332297318 -0.032664362406 H 6.536934205226 -3.510224162795 0.151733421276 H 4.028428043478 -4.508889493233 0.138036170377 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:10:19 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.148627101080 -0.127477977491 0.044524205765 12.000000000000 C -3.547066535215 -0.038011418720 0.020493692383 12.000000000000 C -3.331621749313 2.430133864866 0.059930011008 12.000000000000 C -4.167801471709 1.217592130015 0.032987985984 12.000000000000 C -1.974989573268 2.273236580888 0.036527536883 12.000000000000 H -6.390472573801 0.989830298960 0.031479480885 1.007825032230 H -6.421210660310 3.671890523037 0.156630698505 1.007825032230 N -1.468265281308 -1.291907106509 0.111288113466 14.003074004430 N -1.406886692205 1.032317056087 0.032741030229 14.003074004430 H -3.912346861709 4.601669464683 0.160006460151 1.007825032230 C -5.517062315497 3.056844447824 0.105765690801 12.000000000000 H -1.253494416268 3.107600679867 0.017081235536 1.007825032230 H -4.130901508900 -0.966597214912 0.004203317042 1.007825032230 C -5.514712233270 1.639180795800 0.048071044620 12.000000000000 C -4.208232596494 3.555046356840 0.108036456831 12.000000000000 H -0.370850052893 0.974345129779 -0.011016733014 1.007825032230 H -2.001330335402 -2.142554538561 0.032459917019 1.007825032230 H -0.451047227693 -1.301894316592 -0.057309916302 1.007825032230 C 2.033737472397 0.042627978582 -0.156829054742 12.000000000000 C 3.503712348155 0.036963427438 -0.144643644904 12.000000000000 C 3.393270657908 -2.388456664312 -0.012756376127 12.000000000000 C 4.164872001255 -1.151797704135 -0.073211725232 12.000000000000 C 1.984165689095 -2.302677394335 -0.036216640827 12.000000000000 H 1.374730061233 -3.220809468932 0.030154490480 1.007825032230 H 4.002024838253 1.004986012031 -0.183048693951 1.007825032230 O 1.404425371826 1.111432757923 -0.184971408710 15.994914619570 N 1.322671839982 -1.163801018987 -0.116861816839 14.003074004430 C 5.573382851900 -1.529455369104 -0.013632433033 12.000000000000 C 4.281099012195 -3.447251764671 0.078685336054 12.000000000000 C 5.631360412840 -2.906550139010 0.080351659768 12.000000000000 H 6.419633908826 -0.847332297318 -0.032664362406 1.007825032230 H 6.536934205226 -3.510224162795 0.151733421276 1.007825032230 H 4.028428043478 -4.508889493233 0.138036170377 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04734 B = 0.00407 C = 0.00375 [cm^-1] Rotational constants: A = 1419.19796 B = 121.88901 C = 112.32468 [MHz] Nuclear repulsion = 1333.606555117835569 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681917 Total Blocks = 5003 Max Points = 256 Max Functions = 244 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.046 GiB; user supplied 45.782 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46880 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.3123 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 4.1486059898E-04. Reciprocal condition number of the overlap matrix is 6.9061071615E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99292049398525 -8.56993e+02 1.97836e-04 @DF-RKS iter 1: -856.99616717401022 -3.24668e-03 9.39364e-05 DIIS @DF-RKS iter 2: -856.73897898513576 2.57188e-01 1.30244e-03 DIIS/ADIIS @DF-RKS iter 3: -856.99265643847002 -2.53677e-01 1.92554e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99700662332316 -4.35018e-03 2.51259e-05 DIIS @DF-RKS iter 5: -856.99703405233345 -2.74290e-05 1.66481e-05 DIIS @DF-RKS iter 6: -856.99703969258542 -5.64025e-06 1.13322e-05 DIIS @DF-RKS iter 7: -856.99704748484783 -7.79226e-06 8.14727e-06 DIIS @DF-RKS iter 8: -856.99705386002029 -6.37517e-06 4.89850e-06 DIIS @DF-RKS iter 9: -856.99705576041765 -1.90040e-06 3.34741e-06 DIIS @DF-RKS iter 10: -856.99705742428421 -1.66387e-06 1.86664e-07 DIIS @DF-RKS iter 11: -856.99705742673257 -2.44836e-09 1.13633e-07 DIIS @DF-RKS iter 12: -856.99705742659091 1.41654e-10 1.08122e-07 DIIS @DF-RKS iter 13: -856.99705742820515 -1.61424e-09 1.84557e-08 DIIS @DF-RKS iter 14: -856.99705742824551 -4.03588e-11 5.71526e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999813412 ; deviation = -1.866e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135335 2A -14.379271 3A -14.339897 4A -14.336145 5A -10.296580 6A -10.274138 7A -10.255828 8A -10.236460 9A -10.221369 10A -10.218310 11A -10.217402 12A -10.210138 13A -10.208388 14A -10.201008 15A -10.186806 16A -10.185037 17A -10.176911 18A -10.171740 19A -10.165980 20A -10.160686 21A -1.049102 22A -0.992297 23A -0.939842 24A -0.907434 25A -0.882444 26A -0.851859 27A -0.788214 28A -0.767595 29A -0.749462 30A -0.740001 31A -0.693983 32A -0.681075 33A -0.644621 34A -0.635514 35A -0.605137 36A -0.591020 37A -0.570402 38A -0.564427 39A -0.541294 40A -0.539849 41A -0.514118 42A -0.498716 43A -0.494613 44A -0.479871 45A -0.474559 46A -0.452990 47A -0.447901 48A -0.440823 49A -0.436185 50A -0.433955 51A -0.430995 52A -0.405739 53A -0.401239 54A -0.387426 55A -0.386282 56A -0.370647 57A -0.367670 58A -0.362456 59A -0.353422 60A -0.334752 61A -0.331110 62A -0.320451 63A -0.297019 64A -0.278716 65A -0.269337 66A -0.250776 67A -0.237347 68A -0.216041 69A -0.154192 Virtual: 70A -0.139841 71A -0.036416 72A -0.025922 73A 0.025766 74A 0.032107 75A 0.053111 76A 0.059009 77A 0.070712 78A 0.079533 79A 0.087303 80A 0.088963 81A 0.097275 82A 0.100036 83A 0.106834 84A 0.117921 85A 0.119957 86A 0.134741 87A 0.146016 88A 0.151403 89A 0.162528 90A 0.166244 91A 0.167568 92A 0.201070 93A 0.209239 94A 0.222811 95A 0.237089 96A 0.249776 97A 0.253954 98A 0.272358 99A 0.281567 100A 0.288912 101A 0.298745 102A 0.307812 103A 0.320846 104A 0.322101 105A 0.347261 106A 0.372638 107A 0.384196 108A 0.389244 109A 0.391243 110A 0.405770 111A 0.412894 112A 0.420310 113A 0.425006 114A 0.430992 115A 0.441980 116A 0.452794 117A 0.461773 118A 0.472971 119A 0.474110 120A 0.479668 121A 0.483273 122A 0.483635 123A 0.486780 124A 0.495199 125A 0.502043 126A 0.504082 127A 0.508752 128A 0.510212 129A 0.513193 130A 0.519756 131A 0.523356 132A 0.539047 133A 0.542422 134A 0.551108 135A 0.553995 136A 0.562956 137A 0.564251 138A 0.585834 139A 0.588353 140A 0.595944 141A 0.598576 142A 0.610504 143A 0.615703 144A 0.618261 145A 0.624496 146A 0.632074 147A 0.642092 148A 0.650763 149A 0.663872 150A 0.678107 151A 0.680273 152A 0.681421 153A 0.692658 154A 0.698637 155A 0.703264 156A 0.705052 157A 0.716265 158A 0.719064 159A 0.723058 160A 0.733314 161A 0.757336 162A 0.771550 163A 0.806635 164A 0.814450 165A 0.818817 166A 0.832588 167A 0.837498 168A 0.843860 169A 0.859572 170A 0.864157 171A 0.878770 172A 0.882549 173A 0.892998 174A 0.897380 175A 0.915161 176A 0.919314 177A 0.924517 178A 0.928899 179A 0.947658 180A 0.953039 181A 0.963113 182A 0.965263 183A 0.992251 184A 0.995818 185A 0.998436 186A 1.009254 187A 1.017502 188A 1.021342 189A 1.031859 190A 1.033223 191A 1.035544 192A 1.039399 193A 1.048289 194A 1.053463 195A 1.058959 196A 1.064056 197A 1.079415 198A 1.107643 199A 1.111011 200A 1.113444 201A 1.132051 202A 1.158538 203A 1.162014 204A 1.171394 205A 1.186523 206A 1.188435 207A 1.198787 208A 1.213234 209A 1.230630 210A 1.248276 211A 1.273029 212A 1.300035 213A 1.302071 214A 1.318587 215A 1.327365 216A 1.346410 217A 1.363526 218A 1.380717 219A 1.392389 220A 1.403470 221A 1.417115 222A 1.424450 223A 1.436998 224A 1.442668 225A 1.452657 226A 1.470757 227A 1.474461 228A 1.496580 229A 1.497824 230A 1.510027 231A 1.512359 232A 1.523247 233A 1.525231 234A 1.541644 235A 1.544579 236A 1.553017 237A 1.559093 238A 1.560822 239A 1.574453 240A 1.589849 241A 1.596160 242A 1.609595 243A 1.615507 244A 1.623355 245A 1.634756 246A 1.636102 247A 1.640934 248A 1.661760 249A 1.673506 250A 1.680414 251A 1.683100 252A 1.689898 253A 1.692612 254A 1.698302 255A 1.702856 256A 1.706245 257A 1.740085 258A 1.743319 259A 1.745243 260A 1.749779 261A 1.770973 262A 1.782915 263A 1.785483 264A 1.798607 265A 1.799388 266A 1.806943 267A 1.816713 268A 1.822231 269A 1.829707 270A 1.858373 271A 1.869782 272A 1.873673 273A 1.879619 274A 1.884411 275A 1.903025 276A 1.907131 277A 1.922452 278A 1.938234 279A 1.957534 280A 1.974271 281A 2.014970 282A 2.025865 283A 2.038240 284A 2.046923 285A 2.058265 286A 2.059809 287A 2.069941 288A 2.085672 289A 2.092960 290A 2.102992 291A 2.122499 292A 2.133111 293A 2.135563 294A 2.149071 295A 2.159835 296A 2.169306 297A 2.180146 298A 2.191798 299A 2.207493 300A 2.220721 301A 2.245448 302A 2.254831 303A 2.255990 304A 2.281486 305A 2.291245 306A 2.343040 307A 2.368758 308A 2.387858 309A 2.397776 310A 2.415226 311A 2.436175 312A 2.438834 313A 2.450726 314A 2.466995 315A 2.475694 316A 2.476893 317A 2.490851 318A 2.501982 319A 2.505408 320A 2.531421 321A 2.548463 322A 2.604419 323A 2.616241 324A 2.629965 325A 2.664642 326A 2.685496 327A 2.713754 328A 2.720801 329A 2.779517 330A 2.800742 331A 2.815944 332A 2.834940 333A 2.868062 334A 2.938643 335A 2.975397 336A 3.012687 337A 3.025231 338A 3.047453 339A 3.211573 340A 3.257976 341A 3.291351 342A 3.367220 343A 3.401625 344A 3.509403 345A 3.551945 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99705742824551 => Energetics <= Nuclear Repulsion Energy = 1333.6065551178355690 One-Electron Energy = -3808.5205126342543736 Two-Electron Energy = 1715.8599120620497160 DFT Exchange-Correlation Energy = -97.9430119738763096 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9970574282456255 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 : 3.7675735 -2.3979478 1.3696257 Dipole Y : 0.4122391 -2.0041904 -1.5919513 Dipole Z : -0.4050852 0.4094053 0.0043201 Magnitude : 2.1000481 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:13:26 2023 Module time: user time = 186.23 seconds = 3.10 minutes system time = 0.95 seconds = 0.02 minutes total time = 187 seconds = 3.12 minutes Total time: user time = 6108.33 seconds = 101.81 minutes system time = 38.87 seconds = 0.65 minutes total time = 6157 seconds = 102.62 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:13:26 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.148627101080 -0.127477977491 0.044524205765 12.000000000000 C -3.547066535215 -0.038011418720 0.020493692383 12.000000000000 C -3.331621749313 2.430133864866 0.059930011008 12.000000000000 C -4.167801471709 1.217592130015 0.032987985984 12.000000000000 C -1.974989573268 2.273236580888 0.036527536883 12.000000000000 H -6.390472573801 0.989830298960 0.031479480885 1.007825032230 H -6.421210660310 3.671890523037 0.156630698505 1.007825032230 N -1.468265281308 -1.291907106509 0.111288113466 14.003074004430 N -1.406886692205 1.032317056087 0.032741030229 14.003074004430 H -3.912346861709 4.601669464683 0.160006460151 1.007825032230 C -5.517062315497 3.056844447824 0.105765690801 12.000000000000 H -1.253494416268 3.107600679867 0.017081235536 1.007825032230 H -4.130901508900 -0.966597214912 0.004203317042 1.007825032230 C -5.514712233270 1.639180795800 0.048071044620 12.000000000000 C -4.208232596494 3.555046356840 0.108036456831 12.000000000000 H -0.370850052893 0.974345129779 -0.011016733014 1.007825032230 H -2.001330335402 -2.142554538561 0.032459917019 1.007825032230 H -0.451047227693 -1.301894316592 -0.057309916302 1.007825032230 C 2.033737472397 0.042627978582 -0.156829054742 12.000000000000 C 3.503712348155 0.036963427438 -0.144643644904 12.000000000000 C 3.393270657908 -2.388456664312 -0.012756376127 12.000000000000 C 4.164872001255 -1.151797704135 -0.073211725232 12.000000000000 C 1.984165689095 -2.302677394335 -0.036216640827 12.000000000000 H 1.374730061233 -3.220809468932 0.030154490480 1.007825032230 H 4.002024838253 1.004986012031 -0.183048693951 1.007825032230 O 1.404425371826 1.111432757923 -0.184971408710 15.994914619570 N 1.322671839982 -1.163801018987 -0.116861816839 14.003074004430 C 5.573382851900 -1.529455369104 -0.013632433033 12.000000000000 C 4.281099012195 -3.447251764671 0.078685336054 12.000000000000 C 5.631360412840 -2.906550139010 0.080351659768 12.000000000000 H 6.419633908826 -0.847332297318 -0.032664362406 1.007825032230 H 6.536934205226 -3.510224162795 0.151733421276 1.007825032230 H 4.028428043478 -4.508889493233 0.138036170377 1.007825032230 Nuclear repulsion = 1333.606555117835569 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 681917 Total Blocks = 5003 Max Points = 256 Max Functions = 244 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.004086913120 -0.007429566681 0.000349534200 2 0.003724595916 0.001886379889 -0.000001728063 3 0.004872569773 0.005054355399 -0.000259030582 4 -0.001622162665 0.001692757313 -0.000256004508 5 -0.013711854153 -0.007095047889 0.000258943577 6 -0.000758914709 -0.000883579545 -0.000268067957 7 -0.002307154334 0.001009728306 0.000798614865 8 0.002188658059 0.002569031704 -0.000356484595 9 0.001553410422 0.000608039163 0.000286664859 10 -0.000061199421 0.000246195376 0.000560242293 11 0.003174064843 -0.000629009961 -0.000105290837 12 0.005400949819 0.005806577739 -0.000583157912 13 -0.001497550084 -0.002854834128 -0.000554012717 14 0.001247704377 -0.001320440976 -0.000470379186 15 0.001821644757 -0.002968568590 -0.000243793751 16 0.000598951002 -0.000590204284 0.000389903690 17 0.001515348155 0.002687934683 0.001122655783 18 -0.005144253060 -0.000264723547 -0.000737740316 19 -0.000944008546 0.004235939643 -0.000656111926 20 -0.001220545966 0.000014993133 0.000208881900 21 0.001168052312 -0.001713911379 0.000221319195 22 -0.000689091014 0.000444191422 -0.000417416384 23 0.004855491561 -0.000676304335 0.000049975334 24 -0.002379397398 -0.002701064100 0.001014932958 25 -0.000518045201 -0.001557170057 0.000166268859 26 0.001574102274 -0.003969670539 0.000220400706 27 -0.002316489161 0.005949353909 -0.000610868564 28 -0.001237857706 0.006603595543 -0.000475623978 29 -0.006671961739 0.003391142737 -0.000384924007 30 0.003174463642 -0.003458226911 0.000310958176 31 -0.000299238638 -0.001279468168 0.000117834258 32 0.000417415147 -0.000863619867 0.000395357261 33 -0.000168584831 -0.001918899505 -0.000107195939 *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:14:27 2023 Module time: user time = 60.48 seconds = 1.01 minutes system time = 0.51 seconds = 0.01 minutes total time = 61 seconds = 1.02 minutes Total time: user time = 6168.82 seconds = 102.81 minutes system time = 39.38 seconds = 0.66 minutes total time = 6218 seconds = 103.63 minutes ----------------------------------------- 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 -4.06031677 -0.24089846 0.08413855 6.000000 12.000000 -6.70298430 -0.07183117 0.03872747 6.000000 12.000000 -6.29585266 4.59228745 0.11325131 6.000000 12.000000 -7.87600333 2.30091566 0.06233826 6.000000 12.000000 -3.73218939 4.29579456 0.06902704 1.000000 1.007825 -12.07624298 1.87050818 0.05948760 1.000000 1.007825 -12.13432954 6.93886745 0.29598912 7.000000 14.003074 -2.77461926 -2.44135061 0.21030406 7.000000 14.003074 -2.65863054 1.95079651 0.06187158 1.000000 1.007825 -7.39326408 8.69589501 0.30236839 6.000000 12.000000 -10.42573679 5.77659881 0.19986819 1.000000 1.007825 -2.36876115 5.87251419 0.03227886 1.000000 1.007825 -7.80627250 -1.82660401 0.00794312 6.000000 12.000000 -10.42129578 3.09760277 0.09084111 6.000000 12.000000 -7.95240708 6.71806398 0.20415931 1.000000 1.007825 -0.70080503 1.84124545 -0.02081861 1.000000 1.007825 -3.78196622 -4.04884129 0.06134035 1.000000 1.007825 -0.85235573 -2.46022370 -0.10830005 6.000000 12.000000 3.84320683 0.08055520 -0.29636396 6.000000 12.000000 6.62105676 0.06985075 -0.27333687 6.000000 12.000000 6.41235221 -4.51352896 -0.02410606 6.000000 12.000000 7.87046743 -2.17658221 -0.13835011 6.000000 12.000000 3.74952974 -4.35142963 -0.06843953 1.000000 1.007825 2.59786331 -6.08644780 0.05698373 1.000000 1.007825 7.56273089 1.89914832 -0.34591190 8.000000 15.994915 2.65397932 2.10030352 -0.34954530 7.000000 14.003074 2.49948753 -2.19926519 -0.22083683 6.000000 12.000000 10.53216718 -2.89025177 -0.02576156 6.000000 12.000000 8.09010465 -6.51436172 0.14869374 6.000000 12.000000 10.64172889 -5.49258373 0.15184263 1.000000 1.007825 12.13134991 -1.60122598 -0.06172670 1.000000 1.007825 12.35301535 -6.63336231 0.28673461 1.000000 1.007825 7.61262572 -8.52056627 0.26085056 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.060317 -2.148627 Y(1) = -0.240898 -0.127478 Z(1) = 0.084139 0.044524 X(2) = -6.702984 -3.547067 Y(2) = -0.071831 -0.038011 Z(2) = 0.038727 0.020494 X(3) = -6.295853 -3.331622 Y(3) = 4.592287 2.430134 Z(3) = 0.113251 0.059930 X(4) = -7.876003 -4.167801 Y(4) = 2.300916 1.217592 Z(4) = 0.062338 0.032988 X(5) = -3.732189 -1.974990 Y(5) = 4.295795 2.273237 Z(5) = 0.069027 0.036528 X(6) = -12.076243 -6.390473 Y(6) = 1.870508 0.989830 Z(6) = 0.059488 0.031479 X(7) = -12.134330 -6.421211 Y(7) = 6.938867 3.671891 Z(7) = 0.295989 0.156631 X(8) = -2.774619 -1.468265 Y(8) = -2.441351 -1.291907 Z(8) = 0.210304 0.111288 X(9) = -2.658631 -1.406887 Y(9) = 1.950797 1.032317 Z(9) = 0.061872 0.032741 X(10) = -7.393264 -3.912347 Y(10) = 8.695895 4.601669 Z(10) = 0.302368 0.160006 X(11) = -10.425737 -5.517062 Y(11) = 5.776599 3.056844 Z(11) = 0.199868 0.105766 X(12) = -2.368761 -1.253494 Y(12) = 5.872514 3.107601 Z(12) = 0.032279 0.017081 X(13) = -7.806273 -4.130902 Y(13) = -1.826604 -0.966597 Z(13) = 0.007943 0.004203 X(14) = -10.421296 -5.514712 Y(14) = 3.097603 1.639181 Z(14) = 0.090841 0.048071 X(15) = -7.952407 -4.208233 Y(15) = 6.718064 3.555046 Z(15) = 0.204159 0.108036 X(16) = -0.700805 -0.370850 Y(16) = 1.841245 0.974345 Z(16) = -0.020819 -0.011017 X(17) = -3.781966 -2.001330 Y(17) = -4.048841 -2.142555 Z(17) = 0.061340 0.032460 X(18) = -0.852356 -0.451047 Y(18) = -2.460224 -1.301894 Z(18) = -0.108300 -0.057310 X(19) = 3.843207 2.033737 Y(19) = 0.080555 0.042628 Z(19) = -0.296364 -0.156829 X(20) = 6.621057 3.503712 Y(20) = 0.069851 0.036963 Z(20) = -0.273337 -0.144644 X(21) = 6.412352 3.393271 Y(21) = -4.513529 -2.388457 Z(21) = -0.024106 -0.012756 X(22) = 7.870467 4.164872 Y(22) = -2.176582 -1.151798 Z(22) = -0.138350 -0.073212 X(23) = 3.749530 1.984166 Y(23) = -4.351430 -2.302677 Z(23) = -0.068440 -0.036217 X(24) = 2.597863 1.374730 Y(24) = -6.086448 -3.220809 Z(24) = 0.056984 0.030154 X(25) = 7.562731 4.002025 Y(25) = 1.899148 1.004986 Z(25) = -0.345912 -0.183049 X(26) = 2.653979 1.404425 Y(26) = 2.100304 1.111433 Z(26) = -0.349545 -0.184971 X(27) = 2.499488 1.322672 Y(27) = -2.199265 -1.163801 Z(27) = -0.220837 -0.116862 X(28) = 10.532167 5.573383 Y(28) = -2.890252 -1.529455 Z(28) = -0.025762 -0.013632 X(29) = 8.090105 4.281099 Y(29) = -6.514362 -3.447252 Z(29) = 0.148694 0.078685 X(30) = 10.641729 5.631360 Y(30) = -5.492584 -2.906550 Z(30) = 0.151843 0.080352 X(31) = 12.131350 6.419634 Y(31) = -1.601226 -0.847332 Z(31) = -0.061727 -0.032664 X(32) = 12.353015 6.536934 Y(32) = -6.633362 -3.510224 Z(32) = 0.286735 0.151733 X(33) = 7.612626 4.028428 Y(33) = -8.520566 -4.508889 Z(33) = 0.260851 0.138036 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.14863 -0.03367 -0.01454 -2.16316 Y(1) -0.12748 0.06121 0.00405 -0.12343 Z(1) 0.04452 -0.00288 -0.00010 0.04443 X(2) -3.54707 -0.03069 -0.01553 -3.56260 Y(2) -0.03801 -0.01554 -0.00236 -0.04037 Z(2) 0.02049 0.00001 0.00279 0.02329 X(3) -3.33162 -0.04014 -0.00574 -3.33737 Y(3) 2.43013 -0.04164 0.00123 2.43136 Z(3) 0.05993 0.00213 0.00144 0.06137 X(4) -4.16780 0.01336 -0.00805 -4.17585 Y(4) 1.21759 -0.01395 0.00104 1.21863 Z(4) 0.03299 0.00211 0.00302 0.03601 X(5) -1.97499 0.11297 0.00453 -1.97046 Y(5) 2.27324 0.05845 -0.00389 2.26934 Z(5) 0.03653 -0.00213 0.00025 0.03678 X(6) -6.39047 0.00625 -0.01457 -6.40505 Y(6) 0.98983 0.00728 0.00781 0.99764 Z(6) 0.03148 0.00221 0.00085 0.03233 X(7) -6.42121 0.01901 -0.00402 -6.42523 Y(7) 3.67189 -0.00832 0.01018 3.68207 Z(7) 0.15663 -0.00658 -0.00339 0.15324 X(8) -1.46827 -0.01803 -0.00966 -1.47793 Y(8) -1.29191 -0.02117 -0.00085 -1.29276 Z(8) 0.11129 0.00294 -0.00339 0.10790 X(9) -1.40689 -0.01280 -0.01190 -1.41878 Y(9) 1.03232 -0.00501 -0.00232 1.03000 Z(9) 0.03274 -0.00236 0.00108 0.03382 X(10) -3.91235 0.00050 -0.00065 -3.91300 Y(10) 4.60167 -0.00203 0.00170 4.60337 Z(10) 0.16001 -0.00462 -0.00441 0.15560 X(11) -5.51706 -0.02615 -0.00766 -5.52472 Y(11) 3.05684 0.00518 0.00814 3.06498 Z(11) 0.10577 0.00087 -0.00113 0.10463 X(12) -1.25349 -0.04450 -0.01294 -1.26644 Y(12) 3.10760 -0.04784 -0.00511 3.10249 Z(12) 0.01708 0.00480 0.00032 0.01740 X(13) -4.13090 0.01234 -0.01404 -4.14495 Y(13) -0.96660 0.02352 -0.00052 -0.96712 Z(13) 0.00420 0.00456 0.00458 0.00879 X(14) -5.51471 -0.01028 -0.00822 -5.52293 Y(14) 1.63918 0.01088 0.00453 1.64371 Z(14) 0.04807 0.00388 0.00181 0.04988 X(15) -4.20823 -0.01501 -0.01044 -4.21868 Y(15) 3.55505 0.02446 0.00648 3.56152 Z(15) 0.10804 0.00201 -0.00158 0.10645 X(16) -0.37085 -0.00493 -0.00905 -0.37990 Y(16) 0.97435 0.00486 -0.00254 0.97181 Z(16) -0.01102 -0.00321 0.00289 -0.00812 X(17) -2.00133 -0.01248 -0.00658 -2.00791 Y(17) -2.14255 -0.02215 -0.00418 -2.14673 Z(17) 0.03246 -0.00925 -0.00729 0.02517 X(18) -0.45105 0.04238 -0.01174 -0.46279 Y(18) -1.30189 0.00218 -0.00255 -1.30445 Z(18) -0.05731 0.00608 -0.00211 -0.05942 X(19) 2.03374 0.00778 0.00613 2.03987 Y(19) 0.04263 -0.03490 0.00152 0.04415 Z(19) -0.15683 0.00541 -0.00258 -0.15941 X(20) 3.50371 0.01006 0.00884 3.51255 Y(20) 0.03696 -0.00012 -0.00024 0.03672 Z(20) -0.14464 -0.00172 0.00023 -0.14441 X(21) 3.39327 -0.00962 0.00925 3.40252 Y(21) -2.38846 0.01412 -0.00023 -2.38868 Z(21) -0.01276 -0.00182 0.00181 -0.01094 X(22) 4.16487 0.00568 0.01620 4.18107 Y(22) -1.15180 -0.00366 -0.00136 -1.15315 Z(22) -0.07321 0.00344 0.00028 -0.07293 X(23) 1.98417 -0.04000 0.00502 1.98918 Y(23) -2.30268 0.00557 -0.00259 -2.30527 Z(23) -0.03622 -0.00041 0.00025 -0.03597 X(24) 1.37473 0.01960 0.01114 1.38587 Y(24) -3.22081 0.02225 -0.00150 -3.22231 Z(24) 0.03015 -0.00836 0.00085 0.03100 X(25) 4.00202 0.00427 0.00856 4.01059 Y(25) 1.00499 0.01283 0.00107 1.00605 Z(25) -0.18305 -0.00137 -0.00009 -0.18314 X(26) 1.40443 -0.01297 0.00695 1.41138 Y(26) 1.11143 0.03271 -0.00435 1.10709 Z(26) -0.18497 -0.00182 0.00060 -0.18438 X(27) 1.32267 0.01908 0.00824 1.33091 Y(27) -1.16380 -0.04902 -0.00200 -1.16580 Z(27) -0.11686 0.00503 -0.00181 -0.11867 X(28) 5.57338 0.01020 0.01107 5.58446 Y(28) -1.52946 -0.05441 -0.00625 -1.53571 Z(28) -0.01363 0.00392 0.00200 -0.01163 X(29) 4.28110 0.05497 0.01392 4.29502 Y(29) -3.44725 -0.02794 -0.00147 -3.44872 Z(29) 0.07869 0.00317 -0.00047 0.07822 X(30) 5.63136 -0.02615 0.00707 5.63843 Y(30) -2.90655 0.02849 -0.00577 -2.91232 Z(30) 0.08035 -0.00256 0.00046 0.08081 X(31) 6.41963 0.00247 0.01106 6.43069 Y(31) -0.84733 0.01054 -0.00526 -0.85259 Z(31) -0.03266 -0.00097 0.00018 -0.03248 X(32) 6.53693 -0.00344 0.00291 6.53984 Y(32) -3.51022 0.00712 -0.00138 -3.51161 Z(32) 0.15173 -0.00326 -0.00403 0.14771 X(33) 4.02843 0.00139 0.00318 4.03161 Y(33) -4.50889 0.01581 0.00045 -4.50844 Z(33) 0.13804 0.00088 -0.00155 0.13648 ------------------------------------------------------------------------------- ==> 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 -856.99705743 -2.91e-04 1.37e-02 2.84e-03 o 3.06e-02 1.19e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.1631646055 -0.1234314801 0.0444270285 C -3.5625959501 -0.0403733444 0.0232866220 C -3.3373656187 2.4313620038 0.0613658236 C -4.1758486093 1.2186302678 0.0360101307 C -1.9704610230 2.2693446716 0.0367801934 H -6.4050451144 0.9976396760 0.0323256148 H -6.4252295989 3.6820674633 0.1532399408 N -1.4779272718 -1.2927575163 0.1078969071 N -1.4187844942 1.0299988692 0.0338200894 H -3.9129975914 4.6033681828 0.1555993944 C -5.5247248660 3.0649822199 0.1046348554 H -1.2664350966 3.1024907827 0.0173980793 H -4.1449451733 -0.9671169191 0.0087870370 C -5.5229289452 1.6437143637 0.0498813364 C -4.2186755393 3.5615232700 0.1064540851 H -0.3798969361 0.9718077829 -0.0081240190 H -2.0079142462 -2.1467319788 0.0251748453 H -0.4627862273 -1.3044460870 -0.0594198560 C 2.0398669310 0.0441462424 -0.1594077290 C 3.5125482130 0.0367242400 -0.1444149224 C 3.4025248341 -2.3886825598 -0.0109434578 C 4.1810675542 -1.1531542089 -0.0729288409 C 1.9891826217 -2.3052659831 -0.0359692189 H 1.3858672953 -3.2223063708 0.0310036603 H 4.0105897112 1.0060539702 -0.1831387032 O 1.4113758367 1.1070858202 -0.1843754401 N 1.3309100119 -1.1658032297 -0.1186690146 C 5.5844564122 -1.5357086328 -0.0116331311 C 4.2950210248 -3.4487176903 0.0782197433 C 5.6384263917 -2.9123216433 0.0808131726 H 6.4306893335 -0.8525904210 -0.0324830557 H 6.5398421615 -3.5116058751 0.1477070506 H 4.0316073668 -4.5084350540 0.1364831175 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.163277460472 -0.123013850439 0.044273262594 C -3.562708805108 -0.039955714728 0.023132856080 C -3.337478473619 2.431779633456 0.061212057666 C -4.175961464290 1.219047897476 0.035856364838 C -1.970573877993 2.269762301260 0.036626427506 H -6.405157969405 0.998057305625 0.032171848898 H -6.425342453813 3.682485092981 0.153086174879 N -1.478040126750 -1.292339886675 0.107743141164 N -1.418897349136 1.030416498857 0.033666323509 H -3.913110446345 4.603785812503 0.155445628534 C -5.524837721008 3.065399849596 0.104481089499 H -1.266547951537 3.102908412329 0.017244313418 H -4.145058028276 -0.966699289432 0.008633271117 C -5.523041800188 1.644131993332 0.049727570532 C -4.218788394256 3.561940899704 0.106300319184 H -0.380009791082 0.972225412529 -0.008277784901 H -2.008027101117 -2.146314349166 0.025021079399 H -0.462899082282 -1.304028457378 -0.059573621945 C 2.039754076063 0.044563872084 -0.159561494948 C 3.512435358029 0.037141869643 -0.144568688298 C 3.402411979097 -2.388264930145 -0.011097223733 C 4.180954699235 -1.152736579267 -0.073082606843 C 1.989069766736 -2.304848353440 -0.036122984771 H 1.385754440333 -3.221888741146 0.030849894419 H 4.010476856195 1.006471599890 -0.183292469103 O 1.411262981721 1.107503449877 -0.184529206027 N 1.330797156928 -1.165385600076 -0.118822780553 C 5.584343557204 -1.535291003114 -0.011786897014 C 4.294908169821 -3.448300060600 0.078065977442 C 5.638313536791 -2.911904013642 0.080659406656 H 6.430576478519 -0.852172791325 -0.032636821580 H 6.539729306510 -3.511188245465 0.147553284731 H 4.031494511807 -4.508017424378 0.136329351568 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:14:28 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.163277460472 -0.123013850439 0.044273262594 12.000000000000 C -3.562708805108 -0.039955714728 0.023132856080 12.000000000000 C -3.337478473619 2.431779633456 0.061212057666 12.000000000000 C -4.175961464290 1.219047897476 0.035856364838 12.000000000000 C -1.970573877993 2.269762301260 0.036626427506 12.000000000000 H -6.405157969405 0.998057305625 0.032171848898 1.007825032230 H -6.425342453813 3.682485092981 0.153086174879 1.007825032230 N -1.478040126750 -1.292339886675 0.107743141164 14.003074004430 N -1.418897349136 1.030416498857 0.033666323509 14.003074004430 H -3.913110446345 4.603785812503 0.155445628534 1.007825032230 C -5.524837721008 3.065399849596 0.104481089499 12.000000000000 H -1.266547951537 3.102908412329 0.017244313418 1.007825032230 H -4.145058028276 -0.966699289432 0.008633271117 1.007825032230 C -5.523041800188 1.644131993332 0.049727570532 12.000000000000 C -4.218788394256 3.561940899704 0.106300319184 12.000000000000 H -0.380009791082 0.972225412529 -0.008277784901 1.007825032230 H -2.008027101117 -2.146314349166 0.025021079399 1.007825032230 H -0.462899082282 -1.304028457378 -0.059573621945 1.007825032230 C 2.039754076063 0.044563872084 -0.159561494948 12.000000000000 C 3.512435358029 0.037141869643 -0.144568688298 12.000000000000 C 3.402411979097 -2.388264930145 -0.011097223733 12.000000000000 C 4.180954699235 -1.152736579267 -0.073082606843 12.000000000000 C 1.989069766736 -2.304848353440 -0.036122984771 12.000000000000 H 1.385754440333 -3.221888741146 0.030849894419 1.007825032230 H 4.010476856195 1.006471599890 -0.183292469103 1.007825032230 O 1.411262981721 1.107503449877 -0.184529206027 15.994914619570 N 1.330797156928 -1.165385600076 -0.118822780553 14.003074004430 C 5.584343557204 -1.535291003114 -0.011786897014 12.000000000000 C 4.294908169821 -3.448300060600 0.078065977442 12.000000000000 C 5.638313536791 -2.911904013642 0.080659406656 12.000000000000 H 6.430576478519 -0.852172791325 -0.032636821580 1.007825032230 H 6.539729306510 -3.511188245465 0.147553284731 1.007825032230 H 4.031494511807 -4.508017424378 0.136329351568 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04725 B = 0.00405 C = 0.00373 [cm^-1] Rotational constants: A = 1416.45543 B = 121.37636 C = 111.87185 [MHz] Nuclear repulsion = 1331.998651425383741 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682012 Total Blocks = 5009 Max Points = 256 Max Functions = 244 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.044 GiB; user supplied 45.786 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46885 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.4451 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.108 [GiB]. Minimum eigenvalue in the overlap matrix is 4.2360229587E-04. Reciprocal condition number of the overlap matrix is 7.0644091962E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99663239821871 -8.56997e+02 1.81214e-04 @DF-RKS iter 1: -856.99534030545885 1.29209e-03 1.28677e-04 DIIS/ADIIS @DF-RKS iter 2: -856.60236051212553 3.92980e-01 1.51283e-03 DIIS/ADIIS @DF-RKS iter 3: -856.98944937893020 -3.87089e-01 2.27936e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99508014244282 -5.63076e-03 1.16151e-04 DIIS/ADIIS @DF-RKS iter 5: -856.99611732551352 -1.03718e-03 8.49670e-05 DIIS @DF-RKS iter 6: -856.99706560231004 -9.48277e-04 3.75481e-05 DIIS @DF-RKS iter 7: -856.99715499334729 -8.93910e-05 2.54288e-05 DIIS @DF-RKS iter 8: -856.99723296803313 -7.79747e-05 8.44866e-06 DIIS @DF-RKS iter 9: -856.99723593101771 -2.96298e-06 6.99409e-06 DIIS @DF-RKS iter 10: -856.99723868043020 -2.74941e-06 5.39004e-06 DIIS @DF-RKS iter 11: -856.99724121083682 -2.53041e-06 3.43154e-06 DIIS @DF-RKS iter 12: -856.99724281134047 -1.60050e-06 1.00095e-06 DIIS @DF-RKS iter 13: -856.99724295672490 -1.45384e-07 1.07591e-07 DIIS @DF-RKS iter 14: -856.99724295726105 -5.36147e-10 7.93881e-08 DIIS @DF-RKS iter 15: -856.99724295785529 -5.94241e-10 3.96697e-08 DIIS @DF-RKS iter 16: -856.99724295807391 -2.18620e-10 5.30117e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 137.9999904371 ; deviation = -9.563e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136609 2A -14.381233 3A -14.339706 4A -14.335640 5A -10.297315 6A -10.274499 7A -10.255846 8A -10.236328 9A -10.220982 10A -10.218927 11A -10.218317 12A -10.209246 13A -10.208316 14A -10.201018 15A -10.187244 16A -10.184880 17A -10.177898 18A -10.171200 19A -10.165817 20A -10.160720 21A -1.052295 22A -0.994389 23A -0.939211 24A -0.906613 25A -0.882796 26A -0.850434 27A -0.787517 28A -0.768195 29A -0.748691 30A -0.738782 31A -0.694373 32A -0.680920 33A -0.644959 34A -0.636368 35A -0.604768 36A -0.590511 37A -0.570702 38A -0.564759 39A -0.541300 40A -0.539307 41A -0.513727 42A -0.497616 43A -0.494673 44A -0.479651 45A -0.474388 46A -0.456064 47A -0.448654 48A -0.441078 49A -0.436268 50A -0.435348 51A -0.432041 52A -0.406728 53A -0.402833 54A -0.387818 55A -0.384983 56A -0.370875 57A -0.366675 58A -0.361677 59A -0.351915 60A -0.335093 61A -0.331124 62A -0.320936 63A -0.297086 64A -0.278892 65A -0.269501 66A -0.250628 67A -0.236631 68A -0.214816 69A -0.154374 Virtual: 70A -0.140118 71A -0.036388 72A -0.025972 73A 0.025785 74A 0.031260 75A 0.053260 76A 0.059862 77A 0.070763 78A 0.079811 79A 0.087345 80A 0.089275 81A 0.097135 82A 0.100576 83A 0.107055 84A 0.118280 85A 0.120304 86A 0.134779 87A 0.145673 88A 0.150634 89A 0.162022 90A 0.165692 91A 0.166613 92A 0.200609 93A 0.208712 94A 0.223018 95A 0.236638 96A 0.249315 97A 0.253331 98A 0.272040 99A 0.281501 100A 0.287921 101A 0.297377 102A 0.307314 103A 0.319887 104A 0.320010 105A 0.346878 106A 0.371316 107A 0.383353 108A 0.389642 109A 0.391309 110A 0.405724 111A 0.413132 112A 0.419293 113A 0.425270 114A 0.431068 115A 0.441223 116A 0.452813 117A 0.462795 118A 0.472721 119A 0.473860 120A 0.477944 121A 0.483101 122A 0.483380 123A 0.487339 124A 0.495286 125A 0.502088 126A 0.504083 127A 0.508763 128A 0.509485 129A 0.512331 130A 0.519222 131A 0.522812 132A 0.538688 133A 0.541370 134A 0.551343 135A 0.553904 136A 0.563185 137A 0.564626 138A 0.586005 139A 0.588653 140A 0.596269 141A 0.599725 142A 0.610524 143A 0.615522 144A 0.617755 145A 0.624762 146A 0.632552 147A 0.642661 148A 0.651744 149A 0.663412 150A 0.678556 151A 0.680326 152A 0.681774 153A 0.692514 154A 0.698789 155A 0.702896 156A 0.705057 157A 0.716841 158A 0.718840 159A 0.722558 160A 0.733309 161A 0.758102 162A 0.772682 163A 0.806175 164A 0.814100 165A 0.818904 166A 0.831483 167A 0.836793 168A 0.844193 169A 0.858610 170A 0.864547 171A 0.878240 172A 0.881788 173A 0.891645 174A 0.897552 175A 0.914034 176A 0.919925 177A 0.924030 178A 0.928379 179A 0.946839 180A 0.952227 181A 0.961993 182A 0.964694 183A 0.990735 184A 0.994795 185A 0.998132 186A 1.009478 187A 1.017555 188A 1.020847 189A 1.031480 190A 1.033057 191A 1.035079 192A 1.038879 193A 1.047485 194A 1.052935 195A 1.058575 196A 1.063614 197A 1.078788 198A 1.107468 199A 1.110029 200A 1.112609 201A 1.130990 202A 1.156818 203A 1.161192 204A 1.170293 205A 1.185873 206A 1.187730 207A 1.197938 208A 1.211513 209A 1.229696 210A 1.247004 211A 1.268726 212A 1.296181 213A 1.300846 214A 1.316283 215A 1.324171 216A 1.344701 217A 1.363690 218A 1.380396 219A 1.391469 220A 1.402918 221A 1.416777 222A 1.424593 223A 1.437054 224A 1.442120 225A 1.451772 226A 1.469322 227A 1.475341 228A 1.495608 229A 1.498104 230A 1.509435 231A 1.511955 232A 1.522627 233A 1.524829 234A 1.541147 235A 1.544481 236A 1.552077 237A 1.558510 238A 1.559302 239A 1.577104 240A 1.590354 241A 1.597414 242A 1.610249 243A 1.615758 244A 1.623928 245A 1.633287 246A 1.634666 247A 1.640567 248A 1.660472 249A 1.673130 250A 1.680379 251A 1.683013 252A 1.690371 253A 1.692095 254A 1.697921 255A 1.702485 256A 1.704566 257A 1.739080 258A 1.742553 259A 1.744916 260A 1.748549 261A 1.769466 262A 1.782408 263A 1.785362 264A 1.796629 265A 1.800442 266A 1.806057 267A 1.815646 268A 1.820248 269A 1.830313 270A 1.857030 271A 1.868083 272A 1.872652 273A 1.877529 274A 1.884028 275A 1.901892 276A 1.907499 277A 1.922198 278A 1.940352 279A 1.957448 280A 1.973937 281A 2.014264 282A 2.026434 283A 2.038490 284A 2.044813 285A 2.055898 286A 2.057794 287A 2.066990 288A 2.082641 289A 2.091311 290A 2.101764 291A 2.120674 292A 2.134617 293A 2.137528 294A 2.151977 295A 2.159416 296A 2.172671 297A 2.178238 298A 2.192603 299A 2.206480 300A 2.219532 301A 2.244869 302A 2.251995 303A 2.255362 304A 2.280514 305A 2.287658 306A 2.341518 307A 2.366088 308A 2.385081 309A 2.396473 310A 2.418068 311A 2.436315 312A 2.443725 313A 2.449666 314A 2.465415 315A 2.474226 316A 2.476791 317A 2.489801 318A 2.502677 319A 2.508194 320A 2.534326 321A 2.548588 322A 2.604653 323A 2.616012 324A 2.629400 325A 2.664493 326A 2.683352 327A 2.713717 328A 2.720557 329A 2.775709 330A 2.798649 331A 2.816983 332A 2.834345 333A 2.867005 334A 2.932323 335A 2.970001 336A 3.003090 337A 3.019547 338A 3.051105 339A 3.218483 340A 3.256042 341A 3.292722 342A 3.363345 343A 3.405197 344A 3.510812 345A 3.550453 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99724295807391 => Energetics <= Nuclear Repulsion Energy = 1331.9986514253837413 One-Electron Energy = -3805.2902948803289291 Two-Electron Energy = 1714.2343576783646313 DFT Exchange-Correlation Energy = -97.9399571814934973 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9972429580740254 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 : 3.8302194 -2.4337041 1.3965153 Dipole Y : 0.4163546 -2.0008196 -1.5844650 Dipole Z : -0.3976979 0.3951794 -0.0025185 Magnitude : 2.1120584 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:17:56 2023 Module time: user time = 206.92 seconds = 3.45 minutes system time = 1.13 seconds = 0.02 minutes total time = 208 seconds = 3.47 minutes Total time: user time = 6376.01 seconds = 106.27 minutes system time = 40.51 seconds = 0.68 minutes total time = 6427 seconds = 107.12 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:17:56 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.163277460472 -0.123013850439 0.044273262594 12.000000000000 C -3.562708805108 -0.039955714728 0.023132856080 12.000000000000 C -3.337478473619 2.431779633456 0.061212057666 12.000000000000 C -4.175961464290 1.219047897476 0.035856364838 12.000000000000 C -1.970573877993 2.269762301260 0.036626427506 12.000000000000 H -6.405157969405 0.998057305625 0.032171848898 1.007825032230 H -6.425342453813 3.682485092981 0.153086174879 1.007825032230 N -1.478040126750 -1.292339886675 0.107743141164 14.003074004430 N -1.418897349136 1.030416498857 0.033666323509 14.003074004430 H -3.913110446345 4.603785812503 0.155445628534 1.007825032230 C -5.524837721008 3.065399849596 0.104481089499 12.000000000000 H -1.266547951537 3.102908412329 0.017244313418 1.007825032230 H -4.145058028276 -0.966699289432 0.008633271117 1.007825032230 C -5.523041800188 1.644131993332 0.049727570532 12.000000000000 C -4.218788394256 3.561940899704 0.106300319184 12.000000000000 H -0.380009791082 0.972225412529 -0.008277784901 1.007825032230 H -2.008027101117 -2.146314349166 0.025021079399 1.007825032230 H -0.462899082282 -1.304028457378 -0.059573621945 1.007825032230 C 2.039754076063 0.044563872084 -0.159561494948 12.000000000000 C 3.512435358029 0.037141869643 -0.144568688298 12.000000000000 C 3.402411979097 -2.388264930145 -0.011097223733 12.000000000000 C 4.180954699235 -1.152736579267 -0.073082606843 12.000000000000 C 1.989069766736 -2.304848353440 -0.036122984771 12.000000000000 H 1.385754440333 -3.221888741146 0.030849894419 1.007825032230 H 4.010476856195 1.006471599890 -0.183292469103 1.007825032230 O 1.411262981721 1.107503449877 -0.184529206027 15.994914619570 N 1.330797156928 -1.165385600076 -0.118822780553 14.003074004430 C 5.584343557204 -1.535291003114 -0.011786897014 12.000000000000 C 4.294908169821 -3.448300060600 0.078065977442 12.000000000000 C 5.638313536791 -2.911904013642 0.080659406656 12.000000000000 H 6.430576478519 -0.852172791325 -0.032636821580 1.007825032230 H 6.539729306510 -3.511188245465 0.147553284731 1.007825032230 H 4.031494511807 -4.508017424378 0.136329351568 1.007825032230 Nuclear repulsion = 1331.998651425383741 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682012 Total Blocks = 5009 Max Points = 256 Max Functions = 244 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.003004515519 0.001671113276 0.000185920886 2 -0.000136540351 -0.000960437843 -0.000056418336 3 -0.000316454422 0.004298792405 -0.000004596126 4 0.000839611489 -0.000751533392 -0.000238300448 5 0.007531695032 -0.008819130494 -0.000347183558 6 -0.002715904793 -0.001827143381 -0.000348866054 7 -0.000992185515 0.000637943335 0.000745646290 8 0.005482246656 0.000356825445 -0.000546993047 9 -0.006811487126 0.001880209220 0.000577628536 10 0.000314808293 -0.001342680659 0.000458868305 11 0.003067932759 0.002688963940 0.000039296057 12 -0.001125145305 0.000985758742 -0.000401467736 13 -0.000813947910 -0.001781620235 -0.000457749934 14 0.002674716861 -0.002320965134 -0.000494749045 15 -0.004296768067 0.001869747856 -0.000082940997 16 0.002892224014 0.000711029239 0.000393832831 17 0.001141781683 0.001155634506 0.001035895151 18 -0.005935223840 -0.000797576801 -0.000390429853 19 -0.005225462172 0.011775706917 -0.001660625332 20 -0.004060352031 0.001839540200 0.000467160790 21 -0.000255509783 -0.000353609259 0.000550253789 22 0.006949067642 -0.001749542562 -0.000701409569 23 -0.001319118766 -0.003712039352 0.000159777253 24 -0.000549654561 -0.000775599028 0.000892930015 25 -0.000200103536 -0.001128990605 0.000124760170 26 0.004977043584 -0.009620689526 0.000567721237 27 -0.000255363583 0.005593447825 -0.000486123042 28 -0.002961427427 0.004224348133 -0.000096488003 29 0.001509484739 0.003373797374 -0.000471888729 30 0.001941348304 -0.006147945043 0.000703053645 31 -0.000277588850 -0.000622062594 0.000013680230 32 -0.003094199700 0.001677072796 -0.000027085526 33 -0.001156219381 -0.001991345255 -0.000115594277 *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:18:57 2023 Module time: user time = 59.89 seconds = 1.00 minutes system time = 0.55 seconds = 0.01 minutes total time = 61 seconds = 1.02 minutes Total time: user time = 6435.90 seconds = 107.27 minutes system time = 41.06 seconds = 0.68 minutes total time = 6488 seconds = 108.13 minutes ----------------------------------------- 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 -4.08800193 -0.23246249 0.08366434 6.000000 12.000000 -6.73254391 -0.07550536 0.04371476 6.000000 12.000000 -6.30692026 4.59539750 0.11567402 6.000000 12.000000 -7.89142348 2.30366666 0.06775871 6.000000 12.000000 -3.72384494 4.28922912 0.06921392 1.000000 1.007825 -12.10399435 1.88605497 0.06079598 1.000000 1.007825 -12.14213750 6.95888829 0.28929094 7.000000 14.003074 -2.79309104 -2.44216845 0.20360503 7.000000 14.003074 -2.68132739 1.94720498 0.06362013 1.000000 1.007825 -7.39470704 8.69989433 0.29374967 6.000000 12.000000 -10.44043018 5.79276618 0.19744064 1.000000 1.007825 -2.39342875 5.86364709 0.03258703 1.000000 1.007825 -7.83302445 -1.82679690 0.01631452 6.000000 12.000000 -10.43703638 3.10695918 0.09397149 6.000000 12.000000 -7.97235465 6.73109278 0.20087849 1.000000 1.007825 -0.71811443 1.83723976 -0.01564275 1.000000 1.007825 -3.79462127 -4.05594630 0.04728299 1.000000 1.007825 -0.87475249 -2.46425664 -0.11257783 6.000000 12.000000 3.85457657 0.08421351 -0.30152753 6.000000 12.000000 6.63754086 0.07018796 -0.27319523 6.000000 12.000000 6.42962681 -4.51316663 -0.02097071 6.000000 12.000000 7.90085932 -2.17835643 -0.13810611 6.000000 12.000000 3.75879710 -4.35553215 -0.06826255 1.000000 1.007825 2.61869637 -6.08848733 0.05829785 1.000000 1.007825 7.57870289 1.90195568 -0.34637257 8.000000 15.994915 2.66690053 2.09287820 -0.34870966 7.000000 14.003074 2.51484216 -2.20225961 -0.22454251 6.000000 12.000000 10.55287991 -2.90127952 -0.02227401 6.000000 12.000000 8.11620017 -6.51634271 0.14752332 6.000000 12.000000 10.65486839 -5.50270109 0.15242419 1.000000 1.007825 12.15202837 -1.61037319 -0.06167465 1.000000 1.007825 12.35829732 -6.63518416 0.27883530 1.000000 1.007825 7.61842050 -8.51891830 0.25762514 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.088002 -2.163277 Y(1) = -0.232462 -0.123014 Z(1) = 0.083664 0.044273 X(2) = -6.732544 -3.562709 Y(2) = -0.075505 -0.039956 Z(2) = 0.043715 0.023133 X(3) = -6.306920 -3.337478 Y(3) = 4.595398 2.431780 Z(3) = 0.115674 0.061212 X(4) = -7.891423 -4.175961 Y(4) = 2.303667 1.219048 Z(4) = 0.067759 0.035856 X(5) = -3.723845 -1.970574 Y(5) = 4.289229 2.269762 Z(5) = 0.069214 0.036626 X(6) = -12.103994 -6.405158 Y(6) = 1.886055 0.998057 Z(6) = 0.060796 0.032172 X(7) = -12.142137 -6.425342 Y(7) = 6.958888 3.682485 Z(7) = 0.289291 0.153086 X(8) = -2.793091 -1.478040 Y(8) = -2.442168 -1.292340 Z(8) = 0.203605 0.107743 X(9) = -2.681327 -1.418897 Y(9) = 1.947205 1.030416 Z(9) = 0.063620 0.033666 X(10) = -7.394707 -3.913110 Y(10) = 8.699894 4.603786 Z(10) = 0.293750 0.155446 X(11) = -10.440430 -5.524838 Y(11) = 5.792766 3.065400 Z(11) = 0.197441 0.104481 X(12) = -2.393429 -1.266548 Y(12) = 5.863647 3.102908 Z(12) = 0.032587 0.017244 X(13) = -7.833024 -4.145058 Y(13) = -1.826797 -0.966699 Z(13) = 0.016315 0.008633 X(14) = -10.437036 -5.523042 Y(14) = 3.106959 1.644132 Z(14) = 0.093971 0.049728 X(15) = -7.972355 -4.218788 Y(15) = 6.731093 3.561941 Z(15) = 0.200878 0.106300 X(16) = -0.718114 -0.380010 Y(16) = 1.837240 0.972225 Z(16) = -0.015643 -0.008278 X(17) = -3.794621 -2.008027 Y(17) = -4.055946 -2.146314 Z(17) = 0.047283 0.025021 X(18) = -0.874752 -0.462899 Y(18) = -2.464257 -1.304028 Z(18) = -0.112578 -0.059574 X(19) = 3.854577 2.039754 Y(19) = 0.084214 0.044564 Z(19) = -0.301528 -0.159561 X(20) = 6.637541 3.512435 Y(20) = 0.070188 0.037142 Z(20) = -0.273195 -0.144569 X(21) = 6.429627 3.402412 Y(21) = -4.513167 -2.388265 Z(21) = -0.020971 -0.011097 X(22) = 7.900859 4.180955 Y(22) = -2.178356 -1.152737 Z(22) = -0.138106 -0.073083 X(23) = 3.758797 1.989070 Y(23) = -4.355532 -2.304848 Z(23) = -0.068263 -0.036123 X(24) = 2.618696 1.385754 Y(24) = -6.088487 -3.221889 Z(24) = 0.058298 0.030850 X(25) = 7.578703 4.010477 Y(25) = 1.901956 1.006472 Z(25) = -0.346373 -0.183292 X(26) = 2.666901 1.411263 Y(26) = 2.092878 1.107503 Z(26) = -0.348710 -0.184529 X(27) = 2.514842 1.330797 Y(27) = -2.202260 -1.165386 Z(27) = -0.224543 -0.118823 X(28) = 10.552880 5.584344 Y(28) = -2.901280 -1.535291 Z(28) = -0.022274 -0.011787 X(29) = 8.116200 4.294908 Y(29) = -6.516343 -3.448300 Z(29) = 0.147523 0.078066 X(30) = 10.654868 5.638314 Y(30) = -5.502701 -2.911904 Z(30) = 0.152424 0.080659 X(31) = 12.152028 6.430576 Y(31) = -1.610373 -0.852173 Z(31) = -0.061675 -0.032637 X(32) = 12.358297 6.539729 Y(32) = -6.635184 -3.511188 Z(32) = 0.278835 0.147553 X(33) = 7.618421 4.031495 Y(33) = -8.518918 -4.508017 Z(33) = 0.257625 0.136329 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.16328 -0.02475 -0.01612 -2.17940 Y(1) -0.12301 -0.01377 -0.00269 -0.12570 Z(1) 0.04427 -0.00153 0.00008 0.04435 X(2) -3.56271 0.00112 -0.01450 -3.57720 Y(2) -0.03996 0.00791 0.00281 -0.03715 Z(2) 0.02313 0.00046 0.00264 0.02578 X(3) -3.33748 0.00261 -0.00366 -3.34114 Y(3) 2.43178 -0.03542 -0.00411 2.42767 Z(3) 0.06121 0.00004 0.00116 0.06237 X(4) -4.17596 -0.00692 -0.01088 -4.18684 Y(4) 1.21905 0.00619 0.00342 1.22247 Z(4) 0.03586 0.00196 0.00303 0.03889 X(5) -1.97057 -0.06205 -0.00817 -1.97874 Y(5) 2.26976 0.07266 0.00095 2.27071 Z(5) 0.03663 0.00286 0.00028 0.03690 X(6) -6.40516 0.02238 -0.00930 -6.41446 Y(6) 0.99806 0.01505 0.01115 1.00921 Z(6) 0.03217 0.00287 0.00126 0.03343 X(7) -6.42534 0.00817 -0.00405 -6.42939 Y(7) 3.68249 -0.00526 0.01009 3.69257 Z(7) 0.15309 -0.00614 -0.00432 0.14877 X(8) -1.47804 -0.04517 -0.01644 -1.49448 Y(8) -1.29234 -0.00294 0.00166 -1.29068 Z(8) 0.10774 0.00451 -0.00221 0.10553 X(9) -1.41890 0.05612 -0.00711 -1.42601 Y(9) 1.03042 -0.01549 0.00263 1.03305 Z(9) 0.03367 -0.00476 0.00042 0.03409 X(10) -3.91311 -0.00259 -0.00110 -3.91421 Y(10) 4.60379 0.01106 0.00193 4.60572 Z(10) 0.15545 -0.00378 -0.00503 0.15042 X(11) -5.52484 -0.02528 -0.00928 -5.53412 Y(11) 3.06540 -0.02215 0.00229 3.06769 Z(11) 0.10448 -0.00032 -0.00130 0.10318 X(12) -1.26655 0.00927 -0.00787 -1.27441 Y(12) 3.10291 -0.00812 -0.00391 3.09900 Z(12) 0.01724 0.00331 0.00076 0.01800 X(13) -4.14506 0.00671 -0.01196 -4.15702 Y(13) -0.96670 0.01468 0.00238 -0.96432 Z(13) 0.00863 0.00377 0.00480 0.01343 X(14) -5.52304 -0.02204 -0.01098 -5.53402 Y(14) 1.64413 0.01912 0.00742 1.65155 Z(14) 0.04973 0.00408 0.00219 0.05192 X(15) -4.21879 0.03540 -0.00470 -4.22349 Y(15) 3.56194 -0.01540 0.00299 3.56493 Z(15) 0.10630 0.00068 -0.00132 0.10498 X(16) -0.38001 -0.02383 -0.01006 -0.39007 Y(16) 0.97223 -0.00586 -0.00441 0.96782 Z(16) -0.00828 -0.00324 0.00204 -0.00623 X(17) -2.00803 -0.00941 -0.00981 -2.01784 Y(17) -2.14631 -0.00952 -0.00637 -2.15269 Z(17) 0.02502 -0.00853 -0.00852 0.01651 X(18) -0.46290 0.04890 -0.00311 -0.46601 Y(18) -1.30403 0.00657 -0.00077 -1.30480 Z(18) -0.05957 0.00322 -0.00257 -0.06214 X(19) 2.03975 0.04305 0.00849 2.04825 Y(19) 0.04456 -0.09702 -0.00287 0.04169 Z(19) -0.15956 0.01368 -0.00044 -0.16000 X(20) 3.51244 0.03345 0.01174 3.52417 Y(20) 0.03714 -0.01516 -0.00632 0.03082 Z(20) -0.14457 -0.00385 -0.00047 -0.14504 X(21) 3.40241 0.00211 0.01006 3.41248 Y(21) -2.38826 0.00291 -0.00005 -2.38831 Z(21) -0.01110 -0.00453 0.00080 -0.01030 X(22) 4.18095 -0.05725 0.00796 4.18892 Y(22) -1.15274 0.01441 -0.00131 -1.15405 Z(22) -0.07308 0.00578 0.00120 -0.07188 X(23) 1.98907 0.01087 0.00993 1.99900 Y(23) -2.30485 0.03058 0.00134 -2.30351 Z(23) -0.03612 -0.00132 0.00024 -0.03589 X(24) 1.38575 0.00453 0.01115 1.39691 Y(24) -3.22189 0.00639 0.00078 -3.22111 Z(24) 0.03085 -0.00736 -0.00061 0.03024 X(25) 4.01048 0.00165 0.01019 4.02066 Y(25) 1.00647 0.00930 0.00652 1.01299 Z(25) -0.18329 -0.00103 -0.00058 -0.18387 X(26) 1.41126 -0.04100 0.00550 1.41676 Y(26) 1.10750 0.07926 -0.00028 1.10722 Z(26) -0.18453 -0.00468 -0.00011 -0.18464 X(27) 1.33080 0.00210 0.00618 1.33698 Y(27) -1.16539 -0.04608 -0.00860 -1.17399 Z(27) -0.11882 0.00401 -0.00079 -0.11961 X(28) 5.58434 0.02440 0.01570 5.60005 Y(28) -1.53529 -0.03480 -0.00530 -1.54059 Z(28) -0.01179 0.00079 0.00142 -0.01037 X(29) 4.29491 -0.01244 0.00769 4.30260 Y(29) -3.44830 -0.02780 -0.00470 -3.45300 Z(29) 0.07807 0.00389 -0.00040 0.07767 X(30) 5.63831 -0.01599 0.00806 5.64637 Y(30) -2.91190 0.05065 -0.00393 -2.91584 Z(30) 0.08066 -0.00579 -0.00003 0.08063 X(31) 6.43058 0.00229 0.00853 6.43911 Y(31) -0.85217 0.00513 -0.00578 -0.85796 Z(31) -0.03264 -0.00011 0.00020 -0.03244 X(32) 6.53973 0.02549 0.00492 6.54465 Y(32) -3.51119 -0.01382 -0.00126 -3.51245 Z(32) 0.14755 0.00022 -0.00400 0.14355 X(33) 4.03149 0.00953 0.00603 4.03753 Y(33) -4.50802 0.01641 0.00472 -4.50330 Z(33) 0.13633 0.00095 -0.00139 0.13494 ------------------------------------------------------------------------------- ==> 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 -856.99724296 -1.86e-04 1.18e-02 2.98e-03 o 3.11e-02 1.19e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.1793990181 -0.1257036526 0.0443507939 C -3.5772049498 -0.0371477357 0.0257766691 C -3.3411423940 2.4276738105 0.0623747635 C -4.1868380263 1.2224719732 0.0388863339 C -1.9787407377 2.2707105384 0.0369028129 H -6.4144628956 1.0092085128 0.0334334671 H -6.4293885158 3.6925706041 0.1487686163 N -1.4944847130 -1.2906768488 0.1055331593 N -1.4260067034 1.0330466685 0.0340888926 H -3.9142077668 4.6057176710 0.1504173279 C -5.5341153152 3.0676910211 0.1031761890 H -1.2744133272 3.0990021161 0.0180031341 H -4.1570169559 -0.9643159135 0.0134334217 C -5.5340182235 1.6515482153 0.0519181201 C -4.2234895004 3.5649280886 0.1049848310 H -0.3900690404 0.9678159040 -0.0062336962 H -2.0178403198 -2.1526855108 0.0165059504 H -0.4660114220 -1.3047973276 -0.0621395261 C 2.0482467032 0.0416889900 -0.1599993701 C 3.5241720243 0.0308230783 -0.1450413699 C 3.4124758380 -2.3883139042 -0.0103011091 C 4.1889162553 -1.1540503508 -0.0718800635 C 1.9990043814 -2.3035065110 -0.0358859018 H 1.3969050903 -3.2211089138 0.0302439320 H 4.0206630121 1.0129924188 -0.1838747627 O 1.4167642920 1.1072243606 -0.1846428021 N 1.3369813050 -1.1739877958 -0.1196107495 C 5.6000480865 -1.5405923939 -0.0103677483 C 4.3025983524 -3.4529953604 0.0776706667 C 5.6463732413 -2.9158379529 0.0806341560 H 6.4391112074 -0.8579555770 -0.0324397977 H 6.5446538356 -3.5124496821 0.1435543247 H 4.0375271470 -4.5033000811 0.1349376948 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.178808259944 -0.125055978806 0.044149174113 C -3.576614191715 -0.036500061951 0.025575049337 C -3.340551635866 2.428321484336 0.062173143744 C -4.186247268196 1.223119647034 0.038684714126 C -1.978149979610 2.271358212217 0.036701193097 H -6.413872137475 1.009856186604 0.033231847263 H -6.428797757742 3.693218277909 0.148566996512 N -1.493893954944 -1.290029174958 0.105331539556 N -1.425415945341 1.033694342259 0.033887272837 H -3.913617008683 4.606365344797 0.150215708073 C -5.533524557078 3.068338694893 0.102974569251 H -1.273822569090 3.099649789861 0.017801514335 H -4.156426197792 -0.963668239680 0.013231801954 C -5.533427465389 1.652195889057 0.051716500278 C -4.222898742249 3.565575762409 0.104783211226 H -0.389478282307 0.968463577826 -0.006435315976 H -2.017249561737 -2.152037837054 0.016304330619 H -0.465420663886 -1.304149653836 -0.062341145885 C 2.048837461327 0.042336663775 -0.160200989898 C 3.524762782398 0.031470752082 -0.145242989686 C 3.413066596116 -2.387666230384 -0.010502728895 C 4.189507013361 -1.153402676977 -0.072081683289 C 1.999595139531 -2.302858837207 -0.036087521629 H 1.397495848434 -3.220461240015 0.030042312255 H 4.021253770187 1.013640092629 -0.184076382522 O 1.417355050110 1.107872034366 -0.184844421905 N 1.337572063103 -1.173340122043 -0.119812369301 C 5.600638844602 -1.539944720097 -0.010569368057 C 4.303189110497 -3.452347686622 0.077469046867 C 5.646963999397 -2.915190279121 0.080432536195 H 6.439701965467 -0.857307903162 -0.032641417527 H 6.545244593738 -3.511802008329 0.143352704957 H 4.038117905098 -4.502652407323 0.134736074995 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:18:57 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.178808259944 -0.125055978806 0.044149174113 12.000000000000 C -3.576614191715 -0.036500061951 0.025575049337 12.000000000000 C -3.340551635866 2.428321484336 0.062173143744 12.000000000000 C -4.186247268196 1.223119647034 0.038684714126 12.000000000000 C -1.978149979610 2.271358212217 0.036701193097 12.000000000000 H -6.413872137475 1.009856186604 0.033231847263 1.007825032230 H -6.428797757742 3.693218277909 0.148566996512 1.007825032230 N -1.493893954944 -1.290029174958 0.105331539556 14.003074004430 N -1.425415945341 1.033694342259 0.033887272837 14.003074004430 H -3.913617008683 4.606365344797 0.150215708073 1.007825032230 C -5.533524557078 3.068338694893 0.102974569251 12.000000000000 H -1.273822569090 3.099649789861 0.017801514335 1.007825032230 H -4.156426197792 -0.963668239680 0.013231801954 1.007825032230 C -5.533427465389 1.652195889057 0.051716500278 12.000000000000 C -4.222898742249 3.565575762409 0.104783211226 12.000000000000 H -0.389478282307 0.968463577826 -0.006435315976 1.007825032230 H -2.017249561737 -2.152037837054 0.016304330619 1.007825032230 H -0.465420663886 -1.304149653836 -0.062341145885 1.007825032230 C 2.048837461327 0.042336663775 -0.160200989898 12.000000000000 C 3.524762782398 0.031470752082 -0.145242989686 12.000000000000 C 3.413066596116 -2.387666230384 -0.010502728895 12.000000000000 C 4.189507013361 -1.153402676977 -0.072081683289 12.000000000000 C 1.999595139531 -2.302858837207 -0.036087521629 12.000000000000 H 1.397495848434 -3.220461240015 0.030042312255 1.007825032230 H 4.021253770187 1.013640092629 -0.184076382522 1.007825032230 O 1.417355050110 1.107872034366 -0.184844421905 15.994914619570 N 1.337572063103 -1.173340122043 -0.119812369301 14.003074004430 C 5.600638844602 -1.539944720097 -0.010569368057 12.000000000000 C 4.303189110497 -3.452347686622 0.077469046867 12.000000000000 C 5.646963999397 -2.915190279121 0.080432536195 12.000000000000 H 6.439701965467 -0.857307903162 -0.032641417527 1.007825032230 H 6.545244593738 -3.511802008329 0.143352704957 1.007825032230 H 4.038117905098 -4.502652407323 0.134736074995 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04718 B = 0.00403 C = 0.00372 [cm^-1] Rotational constants: A = 1414.42680 B = 120.85511 C = 111.41580 [MHz] Nuclear repulsion = 1330.472462760037843 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682064 Total Blocks = 5014 Max Points = 256 Max Functions = 244 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.042 GiB; user supplied 45.791 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46890 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.5661 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.103 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1985382089E-04. Reciprocal condition number of the overlap matrix is 7.0027165626E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99118093630068 -8.56991e+02 1.93335e-04 @DF-RKS iter 1: -856.99700163298655 -5.82070e-03 6.51125e-05 DIIS @DF-RKS iter 2: -856.96363890019745 3.33627e-02 5.05962e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99239950948140 -2.87606e-02 1.98080e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99708725391872 -4.68774e-03 4.86081e-05 DIIS @DF-RKS iter 5: -856.99720171177978 -1.14458e-04 3.38263e-05 DIIS @DF-RKS iter 6: -856.99734983789176 -1.48126e-04 9.57455e-06 DIIS @DF-RKS iter 7: -856.99736255849359 -1.27206e-05 2.55850e-06 DIIS @DF-RKS iter 8: -856.99736305235024 -4.93857e-07 1.80019e-06 DIIS @DF-RKS iter 9: -856.99736339666720 -3.44317e-07 9.05700e-07 DIIS @DF-RKS iter 10: -856.99736350906244 -1.12395e-07 2.70438e-07 DIIS @DF-RKS iter 11: -856.99736351944307 -1.03806e-08 6.28976e-08 DIIS @DF-RKS iter 12: -856.99736351972922 -2.86150e-10 4.18916e-08 DIIS @DF-RKS iter 13: -856.99736351994284 -2.13618e-10 1.77008e-08 DIIS @DF-RKS iter 14: -856.99736352000730 -6.44604e-11 3.73810e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000041812 ; deviation = 4.181e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.137058 2A -14.381213 3A -14.341474 4A -14.336788 5A -10.298213 6A -10.274889 7A -10.255163 8A -10.235821 9A -10.220562 10A -10.219519 11A -10.218432 12A -10.208865 13A -10.208145 14A -10.201146 15A -10.186942 16A -10.184948 17A -10.177411 18A -10.171025 19A -10.166055 20A -10.160210 21A -1.050078 22A -0.993137 23A -0.940484 24A -0.906722 25A -0.882577 26A -0.849962 27A -0.788259 28A -0.768023 29A -0.748587 30A -0.739075 31A -0.694079 32A -0.679909 33A -0.644057 34A -0.636080 35A -0.605174 36A -0.591630 37A -0.570862 38A -0.565358 39A -0.541797 40A -0.538191 41A -0.513491 42A -0.498055 43A -0.495049 44A -0.478490 45A -0.473326 46A -0.456494 47A -0.447718 48A -0.440632 49A -0.436167 50A -0.435223 51A -0.431620 52A -0.407461 53A -0.403453 54A -0.387108 55A -0.384498 56A -0.370248 57A -0.366903 58A -0.362523 59A -0.351751 60A -0.335914 61A -0.331262 62A -0.321848 63A -0.297871 64A -0.279531 65A -0.269349 66A -0.250293 67A -0.236923 68A -0.215183 69A -0.153764 Virtual: 70A -0.139534 71A -0.035068 72A -0.025811 73A 0.024186 74A 0.030815 75A 0.052379 76A 0.059458 77A 0.071640 78A 0.080014 79A 0.086371 80A 0.089372 81A 0.096972 82A 0.100821 83A 0.107219 84A 0.118043 85A 0.120470 86A 0.134563 87A 0.145601 88A 0.150673 89A 0.161619 90A 0.165049 91A 0.166386 92A 0.199884 93A 0.205285 94A 0.221169 95A 0.236544 96A 0.248610 97A 0.252748 98A 0.271025 99A 0.282050 100A 0.287056 101A 0.298080 102A 0.306298 103A 0.320921 104A 0.321492 105A 0.345505 106A 0.371441 107A 0.382720 108A 0.389052 109A 0.391719 110A 0.404566 111A 0.412292 112A 0.417500 113A 0.425814 114A 0.430952 115A 0.441223 116A 0.452801 117A 0.464171 118A 0.472163 119A 0.473706 120A 0.476962 121A 0.482967 122A 0.483231 123A 0.486786 124A 0.495969 125A 0.502615 126A 0.503846 127A 0.509019 128A 0.509626 129A 0.511647 130A 0.518676 131A 0.522958 132A 0.539049 133A 0.541474 134A 0.551201 135A 0.553308 136A 0.563249 137A 0.564568 138A 0.586070 139A 0.588269 140A 0.596267 141A 0.599621 142A 0.609489 143A 0.614969 144A 0.617732 145A 0.625281 146A 0.631660 147A 0.642809 148A 0.652352 149A 0.663165 150A 0.678593 151A 0.680269 152A 0.681881 153A 0.693046 154A 0.699158 155A 0.703207 156A 0.705793 157A 0.716158 158A 0.719964 159A 0.722132 160A 0.732875 161A 0.757223 162A 0.772120 163A 0.805929 164A 0.814232 165A 0.818267 166A 0.831795 167A 0.836422 168A 0.843886 169A 0.856834 170A 0.864681 171A 0.877388 172A 0.881769 173A 0.891748 174A 0.897518 175A 0.914188 176A 0.920226 177A 0.924000 178A 0.927948 179A 0.946741 180A 0.951892 181A 0.962147 182A 0.964788 183A 0.990725 184A 0.995243 185A 0.998807 186A 1.009999 187A 1.017444 188A 1.020418 189A 1.031434 190A 1.033510 191A 1.035287 192A 1.038741 193A 1.047228 194A 1.053104 195A 1.058877 196A 1.064031 197A 1.077945 198A 1.106633 199A 1.109744 200A 1.112558 201A 1.130076 202A 1.155627 203A 1.161149 204A 1.169093 205A 1.184409 206A 1.187677 207A 1.196091 208A 1.209344 209A 1.229233 210A 1.246204 211A 1.265316 212A 1.293040 213A 1.300420 214A 1.315102 215A 1.324859 216A 1.345944 217A 1.363507 218A 1.380176 219A 1.391337 220A 1.402485 221A 1.416553 222A 1.425218 223A 1.436505 224A 1.442470 225A 1.451078 226A 1.469257 227A 1.474566 228A 1.495230 229A 1.497811 230A 1.508739 231A 1.511560 232A 1.523100 233A 1.525031 234A 1.541524 235A 1.543321 236A 1.550707 237A 1.557825 238A 1.558244 239A 1.574874 240A 1.588905 241A 1.597716 242A 1.610452 243A 1.615098 244A 1.623384 245A 1.634198 246A 1.635912 247A 1.639581 248A 1.660000 249A 1.673593 250A 1.680198 251A 1.683158 252A 1.689830 253A 1.691202 254A 1.700404 255A 1.702386 256A 1.704005 257A 1.739865 258A 1.743601 259A 1.745364 260A 1.748507 261A 1.768644 262A 1.783000 263A 1.784800 264A 1.796670 265A 1.801425 266A 1.805877 267A 1.816212 268A 1.820330 269A 1.829185 270A 1.855797 271A 1.867403 272A 1.871565 273A 1.878415 274A 1.881698 275A 1.901057 276A 1.906877 277A 1.920317 278A 1.942862 279A 1.957375 280A 1.973739 281A 2.013083 282A 2.026923 283A 2.039136 284A 2.045987 285A 2.055865 286A 2.057775 287A 2.066905 288A 2.082264 289A 2.092647 290A 2.102576 291A 2.118494 292A 2.134867 293A 2.137375 294A 2.153467 295A 2.158671 296A 2.176445 297A 2.178382 298A 2.191496 299A 2.204314 300A 2.215920 301A 2.242960 302A 2.249831 303A 2.254996 304A 2.277712 305A 2.285985 306A 2.333762 307A 2.365182 308A 2.386761 309A 2.395707 310A 2.421371 311A 2.437122 312A 2.448707 313A 2.453150 314A 2.466273 315A 2.474048 316A 2.476560 317A 2.486433 318A 2.505592 319A 2.507879 320A 2.535827 321A 2.550501 322A 2.607195 323A 2.611615 324A 2.629590 325A 2.663180 326A 2.684444 327A 2.710516 328A 2.717325 329A 2.773095 330A 2.803713 331A 2.815693 332A 2.830473 333A 2.866231 334A 2.930701 335A 2.968343 336A 3.002804 337A 3.006507 338A 3.046642 339A 3.228970 340A 3.257940 341A 3.288310 342A 3.354686 343A 3.395807 344A 3.505303 345A 3.549136 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99736352000730 => Energetics <= Nuclear Repulsion Energy = 1330.4724627600378426 One-Electron Energy = -3802.2422345118902740 Two-Electron Energy = 1712.7081206699183440 DFT Exchange-Correlation Energy = -97.9357124380734803 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9973635200072977 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 : 3.8415788 -2.4418313 1.3997475 Dipole Y : 0.3786384 -1.9787901 -1.6001517 Dipole Z : -0.3840180 0.3759079 -0.0081101 Magnitude : 2.1259925 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:22:06 2023 Module time: user time = 187.61 seconds = 3.13 minutes system time = 1.00 seconds = 0.02 minutes total time = 189 seconds = 3.15 minutes Total time: user time = 6623.77 seconds = 110.40 minutes system time = 42.06 seconds = 0.70 minutes total time = 6677 seconds = 111.28 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:22:06 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.178808259944 -0.125055978806 0.044149174113 12.000000000000 C -3.576614191715 -0.036500061951 0.025575049337 12.000000000000 C -3.340551635866 2.428321484336 0.062173143744 12.000000000000 C -4.186247268196 1.223119647034 0.038684714126 12.000000000000 C -1.978149979610 2.271358212217 0.036701193097 12.000000000000 H -6.413872137475 1.009856186604 0.033231847263 1.007825032230 H -6.428797757742 3.693218277909 0.148566996512 1.007825032230 N -1.493893954944 -1.290029174958 0.105331539556 14.003074004430 N -1.425415945341 1.033694342259 0.033887272837 14.003074004430 H -3.913617008683 4.606365344797 0.150215708073 1.007825032230 C -5.533524557078 3.068338694893 0.102974569251 12.000000000000 H -1.273822569090 3.099649789861 0.017801514335 1.007825032230 H -4.156426197792 -0.963668239680 0.013231801954 1.007825032230 C -5.533427465389 1.652195889057 0.051716500278 12.000000000000 C -4.222898742249 3.565575762409 0.104783211226 12.000000000000 H -0.389478282307 0.968463577826 -0.006435315976 1.007825032230 H -2.017249561737 -2.152037837054 0.016304330619 1.007825032230 H -0.465420663886 -1.304149653836 -0.062341145885 1.007825032230 C 2.048837461327 0.042336663775 -0.160200989898 12.000000000000 C 3.524762782398 0.031470752082 -0.145242989686 12.000000000000 C 3.413066596116 -2.387666230384 -0.010502728895 12.000000000000 C 4.189507013361 -1.153402676977 -0.072081683289 12.000000000000 C 1.999595139531 -2.302858837207 -0.036087521629 12.000000000000 H 1.397495848434 -3.220461240015 0.030042312255 1.007825032230 H 4.021253770187 1.013640092629 -0.184076382522 1.007825032230 O 1.417355050110 1.107872034366 -0.184844421905 15.994914619570 N 1.337572063103 -1.173340122043 -0.119812369301 14.003074004430 C 5.600638844602 -1.539944720097 -0.010569368057 12.000000000000 C 4.303189110497 -3.452347686622 0.077469046867 12.000000000000 C 5.646963999397 -2.915190279121 0.080432536195 12.000000000000 H 6.439701965467 -0.857307903162 -0.032641417527 1.007825032230 H 6.545244593738 -3.511802008329 0.143352704957 1.007825032230 H 4.038117905098 -4.502652407323 0.134736074995 1.007825032230 Nuclear repulsion = 1330.472462760037843 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682064 Total Blocks = 5014 Max Points = 256 Max Functions = 244 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000433017780 -0.006226129570 0.000360612105 2 -0.000640087487 0.000118333290 -0.000051255377 3 0.007778561709 -0.002118029926 -0.000116679330 4 0.001229723800 -0.000330996144 -0.000136252096 5 0.004255733534 -0.005644628259 -0.000478599959 6 -0.000884855853 -0.000253433545 -0.000361003282 7 -0.000637190020 0.001134824682 0.000717015649 8 -0.005194048174 0.006939637807 0.001175876292 9 -0.001824098380 0.008654103722 0.000479320003 10 0.000480818835 -0.001447556648 0.000398188978 11 -0.001221698993 -0.002867437820 -0.000131129728 12 -0.002162983493 -0.001369445252 -0.000323857554 13 0.000002716049 -0.001385649816 -0.000366503613 14 0.000040821533 -0.000348156079 -0.000339160523 15 -0.003569791050 0.006106861328 0.000080789006 16 0.001715461348 0.000216701899 0.000542688972 17 0.000109015631 -0.002077652448 0.000632613333 18 0.003133937402 -0.001585533797 -0.001911463753 19 -0.001812384075 0.008868766195 -0.001506255042 20 -0.001484767773 -0.010129203404 0.000862765135 21 -0.000817569647 0.001565049522 0.000402365433 22 -0.000815564242 0.003568467906 -0.001067850573 23 -0.002512058672 0.003036435518 -0.000107138686 24 -0.000745339475 -0.000082319730 0.000811095785 25 0.002482799970 0.005436116336 -0.000096772165 26 0.001516989085 -0.003473270534 0.000388609130 27 0.000903760292 -0.003784955144 -0.000176783718 28 0.006030207360 0.004639328880 0.000169381216 29 0.001126473548 -0.005253594676 -0.000094927242 30 0.003074586804 -0.006741161733 0.000960211964 31 -0.003775589795 -0.002714531148 0.000027503580 32 -0.005611608314 0.003764883958 -0.000345131227 33 0.000094367282 0.003827917713 -0.000410755833 *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:23:07 2023 Module time: user time = 60.79 seconds = 1.01 minutes system time = 0.59 seconds = 0.01 minutes total time = 61 seconds = 1.02 minutes Total time: user time = 6684.56 seconds = 111.41 minutes system time = 42.65 seconds = 0.71 minutes total time = 6738 seconds = 112.30 minutes ----------------------------------------- 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 -4.11735089 -0.23632155 0.08342985 6.000000 12.000000 -6.75882128 -0.06897512 0.04832984 6.000000 12.000000 -6.31272770 4.58886255 0.11749021 6.000000 12.000000 -7.91086083 2.31136115 0.07310351 6.000000 12.000000 -3.73816170 4.29224495 0.06935520 1.000000 1.007825 -12.12046174 1.90835162 0.06279909 1.000000 1.007825 -12.14866708 6.97917107 0.28075093 7.000000 14.003074 -2.82305044 -2.43780183 0.19904776 7.000000 14.003074 -2.69364575 1.95339920 0.06403766 1.000000 1.007825 -7.39566431 8.70476894 0.28386655 6.000000 12.000000 -10.45684592 5.79831979 0.19459373 1.000000 1.007825 -2.40717579 5.85748919 0.03363999 1.000000 1.007825 -7.85450717 -1.82106905 0.02500448 6.000000 12.000000 -10.45666244 3.12219774 0.09773002 6.000000 12.000000 -7.98012208 6.73796167 0.19801157 1.000000 1.007825 -0.73600729 1.83013092 -0.01216098 1.000000 1.007825 -3.81204920 -4.06676212 0.03081072 1.000000 1.007825 -0.87951759 -2.46448567 -0.11780769 6.000000 12.000000 3.87174168 0.08000470 -0.30273600 6.000000 12.000000 6.66083632 0.05947110 -0.27446947 6.000000 12.000000 6.44976111 -4.51203525 -0.01984728 6.000000 12.000000 7.91702086 -2.17961517 -0.13621464 6.000000 12.000000 3.77868718 -4.35177251 -0.06819553 1.000000 1.007825 2.64088442 -6.08578974 0.05677174 1.000000 1.007825 7.59906831 1.91550216 -0.34785395 8.000000 15.994915 2.67841287 2.09357473 -0.34930533 7.000000 14.003074 2.52764487 -2.21729148 -0.22641256 6.000000 12.000000 10.58367354 -2.91007377 -0.01997321 6.000000 12.000000 8.13184888 -6.52399162 0.14639528 6.000000 12.000000 10.67121540 -5.50891123 0.15199546 1.000000 1.007825 12.16927304 -1.62007714 -0.06168334 1.000000 1.007825 12.36871971 -6.63634400 0.27089735 1.000000 1.007825 7.63093690 -8.50877989 0.25461428 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.117351 -2.178808 Y(1) = -0.236322 -0.125056 Z(1) = 0.083430 0.044149 X(2) = -6.758821 -3.576614 Y(2) = -0.068975 -0.036500 Z(2) = 0.048330 0.025575 X(3) = -6.312728 -3.340552 Y(3) = 4.588863 2.428321 Z(3) = 0.117490 0.062173 X(4) = -7.910861 -4.186247 Y(4) = 2.311361 1.223120 Z(4) = 0.073104 0.038685 X(5) = -3.738162 -1.978150 Y(5) = 4.292245 2.271358 Z(5) = 0.069355 0.036701 X(6) = -12.120462 -6.413872 Y(6) = 1.908352 1.009856 Z(6) = 0.062799 0.033232 X(7) = -12.148667 -6.428798 Y(7) = 6.979171 3.693218 Z(7) = 0.280751 0.148567 X(8) = -2.823050 -1.493894 Y(8) = -2.437802 -1.290029 Z(8) = 0.199048 0.105332 X(9) = -2.693646 -1.425416 Y(9) = 1.953399 1.033694 Z(9) = 0.064038 0.033887 X(10) = -7.395664 -3.913617 Y(10) = 8.704769 4.606365 Z(10) = 0.283867 0.150216 X(11) = -10.456846 -5.533525 Y(11) = 5.798320 3.068339 Z(11) = 0.194594 0.102975 X(12) = -2.407176 -1.273823 Y(12) = 5.857489 3.099650 Z(12) = 0.033640 0.017802 X(13) = -7.854507 -4.156426 Y(13) = -1.821069 -0.963668 Z(13) = 0.025004 0.013232 X(14) = -10.456662 -5.533427 Y(14) = 3.122198 1.652196 Z(14) = 0.097730 0.051717 X(15) = -7.980122 -4.222899 Y(15) = 6.737962 3.565576 Z(15) = 0.198012 0.104783 X(16) = -0.736007 -0.389478 Y(16) = 1.830131 0.968464 Z(16) = -0.012161 -0.006435 X(17) = -3.812049 -2.017250 Y(17) = -4.066762 -2.152038 Z(17) = 0.030811 0.016304 X(18) = -0.879518 -0.465421 Y(18) = -2.464486 -1.304150 Z(18) = -0.117808 -0.062341 X(19) = 3.871742 2.048837 Y(19) = 0.080005 0.042337 Z(19) = -0.302736 -0.160201 X(20) = 6.660836 3.524763 Y(20) = 0.059471 0.031471 Z(20) = -0.274469 -0.145243 X(21) = 6.449761 3.413067 Y(21) = -4.512035 -2.387666 Z(21) = -0.019847 -0.010503 X(22) = 7.917021 4.189507 Y(22) = -2.179615 -1.153403 Z(22) = -0.136215 -0.072082 X(23) = 3.778687 1.999595 Y(23) = -4.351773 -2.302859 Z(23) = -0.068196 -0.036088 X(24) = 2.640884 1.397496 Y(24) = -6.085790 -3.220461 Z(24) = 0.056772 0.030042 X(25) = 7.599068 4.021254 Y(25) = 1.915502 1.013640 Z(25) = -0.347854 -0.184076 X(26) = 2.678413 1.417355 Y(26) = 2.093575 1.107872 Z(26) = -0.349305 -0.184844 X(27) = 2.527645 1.337572 Y(27) = -2.217291 -1.173340 Z(27) = -0.226413 -0.119812 X(28) = 10.583674 5.600639 Y(28) = -2.910074 -1.539945 Z(28) = -0.019973 -0.010569 X(29) = 8.131849 4.303189 Y(29) = -6.523992 -3.452348 Z(29) = 0.146395 0.077469 X(30) = 10.671215 5.646964 Y(30) = -5.508911 -2.915190 Z(30) = 0.151995 0.080433 X(31) = 12.169273 6.439702 Y(31) = -1.620077 -0.857308 Z(31) = -0.061683 -0.032641 X(32) = 12.368720 6.545245 Y(32) = -6.636344 -3.511802 Z(32) = 0.270897 0.143353 X(33) = 7.630937 4.038118 Y(33) = -8.508780 -4.502652 Z(33) = 0.254614 0.134736 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.17881 0.00357 -0.00266 -2.18147 Y(1) -0.12506 0.05130 0.00067 -0.12438 Z(1) 0.04415 -0.00297 -0.00001 0.04414 X(2) -3.57661 0.00527 -0.00381 -3.58043 Y(2) -0.03650 -0.00097 0.00125 -0.03525 Z(2) 0.02558 0.00042 0.00066 0.02624 X(3) -3.34055 -0.06409 -0.00355 -3.34411 Y(3) 2.42832 0.01745 -0.00017 2.42816 Z(3) 0.06217 0.00096 0.00032 0.06250 X(4) -4.18625 -0.01013 -0.00291 -4.18916 Y(4) 1.22312 0.00273 0.00089 1.22401 Z(4) 0.03868 0.00112 0.00077 0.03945 X(5) -1.97815 -0.03506 -0.00228 -1.98043 Y(5) 2.27136 0.04650 0.00070 2.27206 Z(5) 0.03670 0.00394 0.00018 0.03688 X(6) -6.41387 0.00729 -0.00192 -6.41579 Y(6) 1.00986 0.00209 0.00285 1.01270 Z(6) 0.03323 0.00297 0.00039 0.03362 X(7) -6.42880 0.00525 -0.00093 -6.42973 Y(7) 3.69322 -0.00935 0.00240 3.69562 Z(7) 0.14857 -0.00591 -0.00127 0.14730 X(8) -1.49389 0.04279 -0.00285 -1.49674 Y(8) -1.29003 -0.05717 -0.00117 -1.29120 Z(8) 0.10533 -0.00969 -0.00112 0.10421 X(9) -1.42542 0.01503 -0.00283 -1.42825 Y(9) 1.03369 -0.07130 -0.00094 1.03275 Z(9) 0.03389 -0.00395 0.00005 0.03394 X(10) -3.91362 -0.00396 -0.00039 -3.91400 Y(10) 4.60637 0.01193 0.00066 4.60703 Z(10) 0.15022 -0.00328 -0.00139 0.14883 X(11) -5.53352 0.01007 -0.00097 -5.53449 Y(11) 3.06834 0.02362 0.00112 3.06946 Z(11) 0.10297 0.00108 -0.00035 0.10262 X(12) -1.27382 0.01782 -0.00116 -1.27498 Y(12) 3.09965 0.01128 -0.00007 3.09958 Z(12) 0.01780 0.00267 0.00025 0.01805 X(13) -4.15643 -0.00002 -0.00272 -4.15915 Y(13) -0.96367 0.01142 0.00108 -0.96259 Z(13) 0.01323 0.00302 0.00130 0.01453 X(14) -5.53343 -0.00034 -0.00257 -5.53599 Y(14) 1.65220 0.00287 0.00235 1.65455 Z(14) 0.05172 0.00279 0.00064 0.05236 X(15) -4.22290 0.02941 -0.00017 -4.22307 Y(15) 3.56558 -0.05031 -0.00063 3.56494 Z(15) 0.10478 -0.00067 -0.00037 0.10442 X(16) -0.38948 -0.01413 -0.00248 -0.39196 Y(16) 0.96846 -0.00179 -0.00107 0.96740 Z(16) -0.00644 -0.00447 0.00027 -0.00616 X(17) -2.01725 -0.00090 -0.00229 -2.01954 Y(17) -2.15204 0.01712 -0.00101 -2.15305 Z(17) 0.01630 -0.00521 -0.00232 0.01398 X(18) -0.46542 -0.02582 -0.00146 -0.46688 Y(18) -1.30415 0.01306 0.00039 -1.30376 Z(18) -0.06234 0.01575 0.00013 -0.06222 X(19) 2.04884 0.01493 0.00146 2.05030 Y(19) 0.04234 -0.07307 -0.00113 0.04121 Z(19) -0.16020 0.01241 0.00018 -0.16002 X(20) 3.52476 0.01223 0.00356 3.52832 Y(20) 0.03147 0.08345 0.00035 0.03182 Z(20) -0.14524 -0.00711 -0.00035 -0.14560 X(21) 3.41307 0.00674 0.00285 3.41591 Y(21) -2.38767 -0.01289 -0.00055 -2.38822 Z(21) -0.01050 -0.00331 0.00012 -0.01038 X(22) 4.18951 0.00672 0.00219 4.19170 Y(22) -1.15340 -0.02940 -0.00060 -1.15400 Z(22) -0.07208 0.00880 0.00059 -0.07149 X(23) 1.99960 0.02070 0.00345 2.00305 Y(23) -2.30286 -0.02502 -0.00088 -2.30374 Z(23) -0.03609 0.00088 0.00002 -0.03607 X(24) 1.39750 0.00614 0.00319 1.40069 Y(24) -3.22046 0.00068 0.00035 -3.22011 Z(24) 0.03004 -0.00668 -0.00034 0.02970 X(25) 4.02125 -0.02046 0.00209 4.02334 Y(25) 1.01364 -0.04479 0.00038 1.01402 Z(25) -0.18408 0.00080 -0.00012 -0.18420 X(26) 1.41736 -0.01250 0.00218 1.41954 Y(26) 1.10787 0.02862 -0.00064 1.10724 Z(26) -0.18484 -0.00320 -0.00004 -0.18488 X(27) 1.33757 -0.00745 0.00135 1.33892 Y(27) -1.17334 0.03118 -0.00081 -1.17415 Z(27) -0.11981 0.00146 -0.00027 -0.12009 X(28) 5.60064 -0.04968 0.00245 5.60309 Y(28) -1.53994 -0.03822 -0.00183 -1.54177 Z(28) -0.01057 -0.00140 0.00023 -0.01034 X(29) 4.30319 -0.00928 0.00155 4.30473 Y(29) -3.45235 0.04328 0.00064 -3.45171 Z(29) 0.07747 0.00078 -0.00006 0.07741 X(30) 5.64696 -0.02533 0.00160 5.64857 Y(30) -2.91519 0.05554 0.00033 -2.91486 Z(30) 0.08043 -0.00791 -0.00023 0.08020 X(31) 6.43970 0.03111 0.00320 6.44290 Y(31) -0.85731 0.02236 -0.00080 -0.85811 Z(31) -0.03264 -0.00023 0.00004 -0.03260 X(32) 6.54524 0.04623 0.00265 6.54789 Y(32) -3.51180 -0.03102 -0.00109 -3.51289 Z(32) 0.14335 0.00284 -0.00095 0.14240 X(33) 4.03812 -0.00078 0.00158 4.03970 Y(33) -4.50265 -0.03154 0.00027 -4.50238 Z(33) 0.13474 0.00338 -0.00027 0.13446 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 23 -856.99736352 -1.21e-04 1.01e-02 3.06e-03 o 7.21e-03 2.98e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.1814680801 -0.1243817416 0.0441363777 C -3.5804282024 -0.0352470902 0.0262355991 C -3.3441064994 2.4281559937 0.0624972462 C -4.1891558917 1.2240071127 0.0394546311 C -1.9804339345 2.2720597206 0.0368790515 H -6.4157872434 1.0127047853 0.0336212236 H -6.4297291806 3.6956164394 0.1473018763 N -1.4967426935 -1.2911966557 0.1042120922 N -1.4282479169 1.0327534051 0.0339371916 H -3.9140032835 4.6070270981 0.1488288410 C -5.5344946722 3.0694561493 0.1026216542 H -1.2749836223 3.0995765890 0.0180478928 H -4.1591504701 -0.9625881699 0.0145287119 C -5.5359935502 1.6545508661 0.0523612549 C -4.2230709452 3.5649416522 0.1044175680 H -0.3919606259 0.9673984175 -0.0061629645 H -2.0195387302 -2.1530501825 0.0139796111 H -0.4668773691 -1.3037582873 -0.0622155366 C 2.0502993687 0.0412112377 -0.1600249286 C 3.5283241917 0.0318208391 -0.1455977524 C 3.4159131692 -2.3882210079 -0.0103807263 C 4.1916997391 -1.1540035584 -0.0714877880 C 2.0030474363 -2.3037436456 -0.0360687278 H 1.4006865803 -3.2201096032 0.0296982155 H 4.0233397176 1.0140151040 -0.1842003786 O 1.4195385003 1.1072366877 -0.1848808427 N 1.3389239024 -1.1741515274 -0.1200866232 C 5.6030891679 -1.5417719624 -0.0103395991 C 4.3047347043 -3.4517057370 0.0774090243 C 5.6485653271 -2.9148589600 0.0802022609 H 6.4428973539 -0.8581083738 -0.0326004892 H 6.5478922377 -3.5128942899 0.1423991492 H 4.0396995069 -4.5023834349 0.1344643947 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.181376277905 -0.124319211592 0.044119792259 C -3.580336400185 -0.035184560207 0.026219013645 C -3.344014697172 2.428218523719 0.062480660756 C -4.189064089460 1.224069642663 0.039438045672 C -1.980342132314 2.272122250547 0.036862466070 H -6.415695441166 1.012767315311 0.033604638174 H -6.429637378345 3.695678969399 0.147285290888 N -1.496650891310 -1.291134125703 0.104195506782 N -1.428156114661 1.032815935030 0.033920606212 H -3.913911481305 4.607089628065 0.148812255599 C -5.534402869942 3.069518679313 0.102605068842 H -1.274891820051 3.099639118967 0.018031307388 H -4.159058667889 -0.962525639897 0.014512126520 C -5.535901748020 1.654613396022 0.052344669456 C -4.222979142953 3.565004182128 0.104400982617 H -0.391868823713 0.967460947447 -0.006179549915 H -2.019446927938 -2.152987652521 0.013963025703 H -0.466785566891 -1.303695757361 -0.062232121972 C 2.050391170873 0.041273767685 -0.160041513964 C 3.528415993914 0.031883369029 -0.145614337764 C 3.416004971433 -2.388158477915 -0.010397311742 C 4.191791541281 -1.153941028383 -0.071504373361 C 2.003139238543 -2.303681115584 -0.036085313180 H 1.400778382557 -3.220047073235 0.029681630063 H 4.023431519844 1.014077633989 -0.184216963989 O 1.419630302550 1.107299217628 -0.184897428062 N 1.339015704666 -1.174088997473 -0.120103208616 C 5.603180970106 -1.541709432406 -0.010356184513 C 4.304826506540 -3.451643206980 0.077392438921 C 5.648657129303 -2.914796430038 0.080185675540 H 6.442989156103 -0.858045843814 -0.032617074573 H 6.547984039903 -3.512831759954 0.142382563767 H 4.039791309126 -4.502320904943 0.134447809304 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:23:08 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.181376277905 -0.124319211592 0.044119792259 12.000000000000 C -3.580336400185 -0.035184560207 0.026219013645 12.000000000000 C -3.344014697172 2.428218523719 0.062480660756 12.000000000000 C -4.189064089460 1.224069642663 0.039438045672 12.000000000000 C -1.980342132314 2.272122250547 0.036862466070 12.000000000000 H -6.415695441166 1.012767315311 0.033604638174 1.007825032230 H -6.429637378345 3.695678969399 0.147285290888 1.007825032230 N -1.496650891310 -1.291134125703 0.104195506782 14.003074004430 N -1.428156114661 1.032815935030 0.033920606212 14.003074004430 H -3.913911481305 4.607089628065 0.148812255599 1.007825032230 C -5.534402869942 3.069518679313 0.102605068842 12.000000000000 H -1.274891820051 3.099639118967 0.018031307388 1.007825032230 H -4.159058667889 -0.962525639897 0.014512126520 1.007825032230 C -5.535901748020 1.654613396022 0.052344669456 12.000000000000 C -4.222979142953 3.565004182128 0.104400982617 12.000000000000 H -0.391868823713 0.967460947447 -0.006179549915 1.007825032230 H -2.019446927938 -2.152987652521 0.013963025703 1.007825032230 H -0.466785566891 -1.303695757361 -0.062232121972 1.007825032230 C 2.050391170873 0.041273767685 -0.160041513964 12.000000000000 C 3.528415993914 0.031883369029 -0.145614337764 12.000000000000 C 3.416004971433 -2.388158477915 -0.010397311742 12.000000000000 C 4.191791541281 -1.153941028383 -0.071504373361 12.000000000000 C 2.003139238543 -2.303681115584 -0.036085313180 12.000000000000 H 1.400778382557 -3.220047073235 0.029681630063 1.007825032230 H 4.023431519844 1.014077633989 -0.184216963989 1.007825032230 O 1.419630302550 1.107299217628 -0.184897428062 15.994914619570 N 1.339015704666 -1.174088997473 -0.120103208616 14.003074004430 C 5.603180970106 -1.541709432406 -0.010356184513 12.000000000000 C 4.304826506540 -3.451643206980 0.077392438921 12.000000000000 C 5.648657129303 -2.914796430038 0.080185675540 12.000000000000 H 6.442989156103 -0.858045843814 -0.032617074573 1.007825032230 H 6.547984039903 -3.512831759954 0.142382563767 1.007825032230 H 4.039791309126 -4.502320904943 0.134447809304 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04717 B = 0.00403 C = 0.00371 [cm^-1] Rotational constants: A = 1414.23845 B = 120.73463 C = 111.31201 [MHz] Nuclear repulsion = 1330.201691594660133 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682084 Total Blocks = 5025 Max Points = 256 Max Functions = 244 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.041 GiB; user supplied 45.793 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46891 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.6114 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.102 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1968751012E-04. Reciprocal condition number of the overlap matrix is 6.9964973705E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99736015555823 -8.56997e+02 4.45411e-05 @DF-RKS iter 1: -856.99750382125512 -1.43666e-04 1.66033e-05 DIIS @DF-RKS iter 2: -856.99733612329931 1.67698e-04 4.72481e-05 DIIS @DF-RKS iter 3: -856.99698457424768 3.51549e-04 6.14338e-05 DIIS @DF-RKS iter 4: -856.99751951043731 -5.34936e-04 6.73391e-06 DIIS @DF-RKS iter 5: -856.99752422197537 -4.71154e-06 1.45529e-06 DIIS @DF-RKS iter 6: -856.99752435893151 -1.36956e-07 5.04594e-07 DIIS @DF-RKS iter 7: -856.99752437454356 -1.56120e-08 1.34474e-07 DIIS @DF-RKS iter 8: -856.99752437583834 -1.29478e-09 7.80687e-08 DIIS @DF-RKS iter 9: -856.99752437616735 -3.29010e-10 3.14469e-08 DIIS @DF-RKS iter 10: -856.99752437627126 -1.03910e-10 1.48594e-08 DIIS @DF-RKS iter 11: -856.99752437630013 -2.88765e-11 3.40330e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000043742 ; deviation = 4.374e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.137031 2A -14.381512 3A -14.341454 4A -14.337030 5A -10.298273 6A -10.274889 7A -10.255204 8A -10.235956 9A -10.220529 10A -10.219697 11A -10.218498 12A -10.208864 13A -10.208142 14A -10.201162 15A -10.186970 16A -10.184746 17A -10.177348 18A -10.170840 19A -10.165682 20A -10.159834 21A -1.049933 22A -0.993089 23A -0.940341 24A -0.906168 25A -0.883018 26A -0.850341 27A -0.788172 28A -0.767962 29A -0.749066 30A -0.739059 31A -0.693957 32A -0.679892 33A -0.644158 34A -0.636061 35A -0.605070 36A -0.591627 37A -0.570623 38A -0.565255 39A -0.541751 40A -0.538005 41A -0.513437 42A -0.497842 43A -0.494930 44A -0.478427 45A -0.473459 46A -0.456533 47A -0.447632 48A -0.440560 49A -0.436291 50A -0.435263 51A -0.431597 52A -0.407685 53A -0.403202 54A -0.387366 55A -0.384488 56A -0.370015 57A -0.367091 58A -0.362520 59A -0.351851 60A -0.335831 61A -0.331489 62A -0.321558 63A -0.298018 64A -0.279591 65A -0.269334 66A -0.250266 67A -0.237293 68A -0.215254 69A -0.153604 Virtual: 70A -0.139368 71A -0.035282 72A -0.026015 73A 0.024228 74A 0.030829 75A 0.052475 76A 0.059652 77A 0.071414 78A 0.080003 79A 0.086374 80A 0.089279 81A 0.097233 82A 0.100851 83A 0.107165 84A 0.117864 85A 0.120487 86A 0.134522 87A 0.145701 88A 0.150480 89A 0.161277 90A 0.164894 91A 0.166480 92A 0.199745 93A 0.205112 94A 0.221149 95A 0.236829 96A 0.249006 97A 0.252539 98A 0.270798 99A 0.281736 100A 0.286799 101A 0.297901 102A 0.306337 103A 0.320926 104A 0.321557 105A 0.345527 106A 0.371203 107A 0.382662 108A 0.388995 109A 0.391849 110A 0.404815 111A 0.412061 112A 0.417155 113A 0.425650 114A 0.430871 115A 0.441288 116A 0.452890 117A 0.463995 118A 0.472184 119A 0.473570 120A 0.476816 121A 0.483007 122A 0.483421 123A 0.486949 124A 0.495885 125A 0.502617 126A 0.503885 127A 0.509246 128A 0.509588 129A 0.511909 130A 0.518486 131A 0.522962 132A 0.539014 133A 0.541367 134A 0.551083 135A 0.553180 136A 0.563247 137A 0.564536 138A 0.586037 139A 0.588184 140A 0.596134 141A 0.599600 142A 0.609535 143A 0.614958 144A 0.617732 145A 0.624737 146A 0.631579 147A 0.642934 148A 0.652370 149A 0.662991 150A 0.678714 151A 0.680303 152A 0.682021 153A 0.693182 154A 0.699131 155A 0.703412 156A 0.705875 157A 0.716162 158A 0.720070 159A 0.722370 160A 0.733075 161A 0.757298 162A 0.772487 163A 0.806226 164A 0.814152 165A 0.818166 166A 0.831831 167A 0.836359 168A 0.843846 169A 0.856745 170A 0.864550 171A 0.877186 172A 0.881794 173A 0.891691 174A 0.897501 175A 0.914207 176A 0.920160 177A 0.923994 178A 0.927975 179A 0.946734 180A 0.952169 181A 0.962140 182A 0.964831 183A 0.990816 184A 0.995369 185A 0.999125 186A 1.010200 187A 1.017666 188A 1.020471 189A 1.031507 190A 1.033576 191A 1.035435 192A 1.038932 193A 1.047473 194A 1.053126 195A 1.058640 196A 1.064161 197A 1.077914 198A 1.106329 199A 1.109651 200A 1.112300 201A 1.129858 202A 1.155465 203A 1.160804 204A 1.169111 205A 1.183954 206A 1.187412 207A 1.195673 208A 1.208846 209A 1.228359 210A 1.245673 211A 1.264378 212A 1.292438 213A 1.299978 214A 1.315016 215A 1.324723 216A 1.346291 217A 1.363381 218A 1.380078 219A 1.391333 220A 1.402385 221A 1.416760 222A 1.425190 223A 1.436394 224A 1.442612 225A 1.450943 226A 1.469690 227A 1.474482 228A 1.495053 229A 1.498312 230A 1.508746 231A 1.511699 232A 1.523497 233A 1.525405 234A 1.541781 235A 1.542977 236A 1.550727 237A 1.557740 238A 1.558104 239A 1.574464 240A 1.588883 241A 1.598248 242A 1.610926 243A 1.615122 244A 1.623429 245A 1.633700 246A 1.636119 247A 1.639343 248A 1.660067 249A 1.673673 250A 1.680420 251A 1.683219 252A 1.689837 253A 1.691333 254A 1.700278 255A 1.702204 256A 1.704112 257A 1.740165 258A 1.743831 259A 1.745632 260A 1.748585 261A 1.768495 262A 1.782572 263A 1.784900 264A 1.797137 265A 1.801639 266A 1.805769 267A 1.816400 268A 1.820635 269A 1.828938 270A 1.855836 271A 1.867775 272A 1.871584 273A 1.878844 274A 1.882103 275A 1.900773 276A 1.906714 277A 1.920091 278A 1.942266 279A 1.957115 280A 1.973510 281A 2.012793 282A 2.027073 283A 2.038783 284A 2.045996 285A 2.056063 286A 2.058178 287A 2.066809 288A 2.082128 289A 2.092670 290A 2.102637 291A 2.119134 292A 2.135393 293A 2.137313 294A 2.153195 295A 2.158741 296A 2.176006 297A 2.178423 298A 2.191078 299A 2.204396 300A 2.216148 301A 2.242668 302A 2.249453 303A 2.254944 304A 2.277499 305A 2.285810 306A 2.332734 307A 2.364465 308A 2.386173 309A 2.395799 310A 2.421474 311A 2.437369 312A 2.448760 313A 2.452034 314A 2.466152 315A 2.474019 316A 2.476551 317A 2.486539 318A 2.505760 319A 2.507698 320A 2.535672 321A 2.550068 322A 2.607765 323A 2.610566 324A 2.628961 325A 2.662949 326A 2.683909 327A 2.709716 328A 2.716707 329A 2.772774 330A 2.804105 331A 2.814460 332A 2.830127 333A 2.865467 334A 2.931091 335A 2.967884 336A 3.001752 337A 3.007224 338A 3.046385 339A 3.228490 340A 3.258751 341A 3.287067 342A 3.353054 343A 3.395299 344A 3.504549 345A 3.548250 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99752437630013 => Energetics <= Nuclear Repulsion Energy = 1330.2016915946601330 One-Electron Energy = -3801.7020160567763014 Two-Electron Energy = 1712.4383120681279706 DFT Exchange-Correlation Energy = -97.9355119823119225 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9975243763001345 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 : 3.8521197 -2.4412945 1.4108252 Dipole Y : 0.3698625 -1.9739616 -1.6040991 Dipole Z : -0.3807168 0.3716799 -0.0090369 Magnitude : 2.1362686 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:25:44 2023 Module time: user time = 155.51 seconds = 2.59 minutes system time = 0.82 seconds = 0.01 minutes total time = 156 seconds = 2.60 minutes Total time: user time = 6840.31 seconds = 114.01 minutes system time = 43.47 seconds = 0.72 minutes total time = 6895 seconds = 114.92 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:25:44 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.181376277905 -0.124319211592 0.044119792259 12.000000000000 C -3.580336400185 -0.035184560207 0.026219013645 12.000000000000 C -3.344014697172 2.428218523719 0.062480660756 12.000000000000 C -4.189064089460 1.224069642663 0.039438045672 12.000000000000 C -1.980342132314 2.272122250547 0.036862466070 12.000000000000 H -6.415695441166 1.012767315311 0.033604638174 1.007825032230 H -6.429637378345 3.695678969399 0.147285290888 1.007825032230 N -1.496650891310 -1.291134125703 0.104195506782 14.003074004430 N -1.428156114661 1.032815935030 0.033920606212 14.003074004430 H -3.913911481305 4.607089628065 0.148812255599 1.007825032230 C -5.534402869942 3.069518679313 0.102605068842 12.000000000000 H -1.274891820051 3.099639118967 0.018031307388 1.007825032230 H -4.159058667889 -0.962525639897 0.014512126520 1.007825032230 C -5.535901748020 1.654613396022 0.052344669456 12.000000000000 C -4.222979142953 3.565004182128 0.104400982617 12.000000000000 H -0.391868823713 0.967460947447 -0.006179549915 1.007825032230 H -2.019446927938 -2.152987652521 0.013963025703 1.007825032230 H -0.466785566891 -1.303695757361 -0.062232121972 1.007825032230 C 2.050391170873 0.041273767685 -0.160041513964 12.000000000000 C 3.528415993914 0.031883369029 -0.145614337764 12.000000000000 C 3.416004971433 -2.388158477915 -0.010397311742 12.000000000000 C 4.191791541281 -1.153941028383 -0.071504373361 12.000000000000 C 2.003139238543 -2.303681115584 -0.036085313180 12.000000000000 H 1.400778382557 -3.220047073235 0.029681630063 1.007825032230 H 4.023431519844 1.014077633989 -0.184216963989 1.007825032230 O 1.419630302550 1.107299217628 -0.184897428062 15.994914619570 N 1.339015704666 -1.174088997473 -0.120103208616 14.003074004430 C 5.603180970106 -1.541709432406 -0.010356184513 12.000000000000 C 4.304826506540 -3.451643206980 0.077392438921 12.000000000000 C 5.648657129303 -2.914796430038 0.080185675540 12.000000000000 H 6.442989156103 -0.858045843814 -0.032617074573 1.007825032230 H 6.547984039903 -3.512831759954 0.142382563767 1.007825032230 H 4.039791309126 -4.502320904943 0.134447809304 1.007825032230 Nuclear repulsion = 1330.201691594660133 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682084 Total Blocks = 5025 Max Points = 256 Max Functions = 244 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000315976274 -0.004566612881 0.000350027219 2 -0.001959943789 0.000500905522 -0.000093585363 3 0.004990828753 -0.002016680716 -0.000062176317 4 0.001752890692 -0.000117857788 -0.000106832076 5 0.004707730532 -0.004508114800 -0.000512200838 6 -0.000381779486 0.000012971784 -0.000369488481 7 -0.001020442504 0.001354833652 0.000718601602 8 -0.005839329966 0.005460228864 0.001249747301 9 -0.002339646164 0.006986355489 0.000491687615 10 0.000545196221 -0.000629771337 0.000418779806 11 -0.000550247384 -0.003760091328 -0.000180964615 12 -0.001971957469 -0.001307028485 -0.000319482670 13 0.000245737778 -0.001202352996 -0.000341587773 14 -0.000224772870 0.000307379340 -0.000284401080 15 -0.002730453553 0.004102632846 0.000015407628 16 0.002024192368 0.000209907451 0.000544923505 17 0.000249950298 -0.001909983953 0.000677160828 18 0.004027484136 -0.001367191450 -0.001984441167 19 -0.002607241564 0.008218389830 -0.001334484012 20 -0.000113011994 -0.008940316310 0.000673263548 21 0.000079914579 0.000536232338 0.000397131331 22 -0.001373005294 0.002808299619 -0.000893648484 23 -0.001356351904 0.001835193794 0.000026854667 24 -0.000563693509 0.000472760585 0.000771502664 25 0.002236780524 0.005163913274 -0.000062994845 26 0.001648961691 -0.003226150139 0.000327513529 27 0.000015422588 -0.003009646973 -0.000340566427 28 0.005599497220 0.002080412046 0.000293145053 29 0.000467271246 -0.003748452301 -0.000173299679 30 0.001670431860 -0.004316023299 0.000779530682 31 -0.003128068956 -0.002121288529 0.000006691724 32 -0.004633492727 0.003150183938 -0.000298452866 33 0.000048303229 0.003591774239 -0.000396182148 *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:26:46 2023 Module time: user time = 60.87 seconds = 1.01 minutes system time = 0.55 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 6901.19 seconds = 115.02 minutes system time = 44.02 seconds = 0.73 minutes total time = 6957 seconds = 115.95 minutes ----------------------------------------- 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 -4.12220374 -0.23492926 0.08337432 6.000000 12.000000 -6.76585523 -0.06648918 0.04954676 6.000000 12.000000 -6.31927194 4.58866798 0.11807134 6.000000 12.000000 -7.91618385 2.31315638 0.07452711 6.000000 12.000000 -3.74230426 4.29368878 0.06965997 1.000000 1.007825 -12.12390729 1.91385285 0.06350356 1.000000 1.007825 -12.15025373 6.98382110 0.27832886 7.000000 14.003074 -2.82826029 -2.43988989 0.19690097 7.000000 14.003074 -2.69882392 1.95173926 0.06410066 1.000000 1.007825 -7.39622078 8.70613763 0.28121441 6.000000 12.000000 -10.45850569 5.80054964 0.19389548 1.000000 1.007825 -2.40919638 5.85746902 0.03407423 1.000000 1.007825 -7.85948182 -1.81890985 0.02742394 6.000000 12.000000 -10.46133816 3.12676616 0.09891709 6.000000 12.000000 -7.98027401 6.73688154 0.19728926 1.000000 1.007825 -0.74052475 1.82823623 -0.01167766 1.000000 1.007825 -3.81620162 -4.06855701 0.02638629 1.000000 1.007825 -0.88209688 -2.46362793 -0.11760167 6.000000 12.000000 3.87467776 0.07799612 -0.30243463 6.000000 12.000000 6.66773989 0.06025084 -0.27517122 6.000000 12.000000 6.45531384 -4.51296547 -0.01964807 6.000000 12.000000 7.92133799 -2.18063251 -0.13512368 6.000000 12.000000 3.78538455 -4.35332639 -0.06819136 1.000000 1.007825 2.64708751 -6.08500708 0.05609015 1.000000 1.007825 7.60318366 1.91632900 -0.34811961 8.000000 15.994915 2.68271247 2.09249226 -0.34940550 7.000000 14.003074 2.53037296 -2.21870665 -0.22696217 6.000000 12.000000 10.58847746 -2.91340859 -0.01957035 6.000000 12.000000 8.13494311 -6.52266034 0.14625051 6.000000 12.000000 10.67441495 -5.50816696 0.15152897 1.000000 1.007825 12.17548493 -1.62147165 -0.06163734 1.000000 1.007825 12.37389651 -6.63828995 0.26906405 1.000000 1.007825 7.63409918 -8.50815344 0.25406954 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.122204 -2.181376 Y(1) = -0.234929 -0.124319 Z(1) = 0.083374 0.044120 X(2) = -6.765855 -3.580336 Y(2) = -0.066489 -0.035185 Z(2) = 0.049547 0.026219 X(3) = -6.319272 -3.344015 Y(3) = 4.588668 2.428219 Z(3) = 0.118071 0.062481 X(4) = -7.916184 -4.189064 Y(4) = 2.313156 1.224070 Z(4) = 0.074527 0.039438 X(5) = -3.742304 -1.980342 Y(5) = 4.293689 2.272122 Z(5) = 0.069660 0.036862 X(6) = -12.123907 -6.415695 Y(6) = 1.913853 1.012767 Z(6) = 0.063504 0.033605 X(7) = -12.150254 -6.429637 Y(7) = 6.983821 3.695679 Z(7) = 0.278329 0.147285 X(8) = -2.828260 -1.496651 Y(8) = -2.439890 -1.291134 Z(8) = 0.196901 0.104196 X(9) = -2.698824 -1.428156 Y(9) = 1.951739 1.032816 Z(9) = 0.064101 0.033921 X(10) = -7.396221 -3.913911 Y(10) = 8.706138 4.607090 Z(10) = 0.281214 0.148812 X(11) = -10.458506 -5.534403 Y(11) = 5.800550 3.069519 Z(11) = 0.193895 0.102605 X(12) = -2.409196 -1.274892 Y(12) = 5.857469 3.099639 Z(12) = 0.034074 0.018031 X(13) = -7.859482 -4.159059 Y(13) = -1.818910 -0.962526 Z(13) = 0.027424 0.014512 X(14) = -10.461338 -5.535902 Y(14) = 3.126766 1.654613 Z(14) = 0.098917 0.052345 X(15) = -7.980274 -4.222979 Y(15) = 6.736882 3.565004 Z(15) = 0.197289 0.104401 X(16) = -0.740525 -0.391869 Y(16) = 1.828236 0.967461 Z(16) = -0.011678 -0.006180 X(17) = -3.816202 -2.019447 Y(17) = -4.068557 -2.152988 Z(17) = 0.026386 0.013963 X(18) = -0.882097 -0.466786 Y(18) = -2.463628 -1.303696 Z(18) = -0.117602 -0.062232 X(19) = 3.874678 2.050391 Y(19) = 0.077996 0.041274 Z(19) = -0.302435 -0.160042 X(20) = 6.667740 3.528416 Y(20) = 0.060251 0.031883 Z(20) = -0.275171 -0.145614 X(21) = 6.455314 3.416005 Y(21) = -4.512965 -2.388158 Z(21) = -0.019648 -0.010397 X(22) = 7.921338 4.191792 Y(22) = -2.180633 -1.153941 Z(22) = -0.135124 -0.071504 X(23) = 3.785385 2.003139 Y(23) = -4.353326 -2.303681 Z(23) = -0.068191 -0.036085 X(24) = 2.647088 1.400778 Y(24) = -6.085007 -3.220047 Z(24) = 0.056090 0.029682 X(25) = 7.603184 4.023432 Y(25) = 1.916329 1.014078 Z(25) = -0.348120 -0.184217 X(26) = 2.682712 1.419630 Y(26) = 2.092492 1.107299 Z(26) = -0.349406 -0.184897 X(27) = 2.530373 1.339016 Y(27) = -2.218707 -1.174089 Z(27) = -0.226962 -0.120103 X(28) = 10.588477 5.603181 Y(28) = -2.913409 -1.541709 Z(28) = -0.019570 -0.010356 X(29) = 8.134943 4.304827 Y(29) = -6.522660 -3.451643 Z(29) = 0.146251 0.077392 X(30) = 10.674415 5.648657 Y(30) = -5.508167 -2.914796 Z(30) = 0.151529 0.080186 X(31) = 12.175485 6.442989 Y(31) = -1.621472 -0.858046 Z(31) = -0.061637 -0.032617 X(32) = 12.373897 6.547984 Y(32) = -6.638290 -3.512832 Z(32) = 0.269064 0.142383 X(33) = 7.634099 4.039791 Y(33) = -8.508153 -4.502321 Z(33) = 0.254070 0.134448 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.18138 -0.00260 -0.00679 -2.18816 Y(1) -0.12432 0.03762 0.00093 -0.12339 Z(1) 0.04412 -0.00288 -0.00018 0.04394 X(2) -3.58034 0.01615 -0.00785 -3.58819 Y(2) -0.03518 -0.00413 0.00277 -0.03242 Z(2) 0.02622 0.00077 0.00216 0.02838 X(3) -3.34401 -0.04112 -0.00823 -3.35224 Y(3) 2.42822 0.01661 -0.00049 2.42773 Z(3) 0.06248 0.00051 0.00095 0.06343 X(4) -4.18906 -0.01444 -0.01166 -4.20072 Y(4) 1.22407 0.00097 0.00144 1.22551 Z(4) 0.03944 0.00088 0.00234 0.04178 X(5) -1.98034 -0.03879 -0.00796 -1.98830 Y(5) 2.27212 0.03714 0.00294 2.27506 Z(5) 0.03686 0.00422 0.00121 0.03807 X(6) -6.41570 0.00315 -0.00601 -6.42171 Y(6) 1.01277 -0.00011 0.00725 1.02002 Z(6) 0.03360 0.00304 0.00161 0.03521 X(7) -6.42964 0.00841 -0.00034 -6.42998 Y(7) 3.69568 -0.01116 0.00511 3.70078 Z(7) 0.14729 -0.00592 -0.00457 0.14272 X(8) -1.49665 0.04811 -0.00412 -1.50077 Y(8) -1.29113 -0.04499 -0.00380 -1.29494 Z(8) 0.10420 -0.01030 -0.00528 0.09891 X(9) -1.42816 0.01928 -0.00815 -1.43631 Y(9) 1.03282 -0.05756 -0.00259 1.03023 Z(9) 0.03392 -0.00405 -0.00027 0.03365 X(10) -3.91391 -0.00449 -0.00200 -3.91592 Y(10) 4.60709 0.00519 -0.00103 4.60606 Z(10) 0.14881 -0.00345 -0.00471 0.14410 X(11) -5.53440 0.00453 -0.00204 -5.53645 Y(11) 3.06952 0.03098 0.00793 3.07745 Z(11) 0.10261 0.00149 -0.00085 0.10176 X(12) -1.27489 0.01625 -0.00282 -1.27771 Y(12) 3.09964 0.01077 0.00081 3.10045 Z(12) 0.01803 0.00263 0.00117 0.01920 X(13) -4.15906 -0.00202 -0.00752 -4.16658 Y(13) -0.96253 0.00991 0.00497 -0.95756 Z(13) 0.01451 0.00281 0.00429 0.01881 X(14) -5.53590 0.00185 -0.00624 -5.54214 Y(14) 1.65461 -0.00253 0.00693 1.66155 Z(14) 0.05234 0.00234 0.00230 0.05464 X(15) -4.22298 0.02250 -0.00057 -4.22355 Y(15) 3.56500 -0.03380 0.00281 3.56782 Z(15) 0.10440 -0.00013 -0.00075 0.10365 X(16) -0.39187 -0.01668 -0.00960 -0.40147 Y(16) 0.96746 -0.00173 -0.00300 0.96446 Z(16) -0.00618 -0.00449 -0.00015 -0.00633 X(17) -2.01945 -0.00206 -0.00678 -2.02623 Y(17) -2.15299 0.01574 -0.00236 -2.15535 Z(17) 0.01396 -0.00558 -0.00798 0.00598 X(18) -0.46679 -0.03318 -0.00764 -0.47442 Y(18) -1.30370 0.01126 0.00226 -1.30144 Z(18) -0.06223 0.01635 0.00379 -0.05844 X(19) 2.05039 0.02148 0.00645 2.05684 Y(19) 0.04127 -0.06771 -0.00631 0.03496 Z(19) -0.16004 0.01099 0.00131 -0.15873 X(20) 3.52842 0.00093 0.00878 3.53719 Y(20) 0.03188 0.07366 0.00047 0.03235 Z(20) -0.14561 -0.00555 -0.00102 -0.14663 X(21) 3.41600 -0.00066 0.00562 3.42162 Y(21) -2.38816 -0.00442 0.00073 -2.38743 Z(21) -0.01040 -0.00327 0.00008 -0.01032 X(22) 4.19179 0.01131 0.00634 4.19813 Y(22) -1.15394 -0.02314 0.00331 -1.15063 Z(22) -0.07150 0.00736 0.00219 -0.06931 X(23) 2.00314 0.01117 0.00675 2.00989 Y(23) -2.30368 -0.01512 -0.00060 -2.30428 Z(23) -0.03609 -0.00022 -0.00074 -0.03683 X(24) 1.40078 0.00464 0.01037 1.41115 Y(24) -3.22005 -0.00389 -0.00047 -3.22052 Z(24) 0.02968 -0.00636 -0.00181 0.02787 X(25) 4.02343 -0.01843 0.00546 4.02889 Y(25) 1.01408 -0.04254 -0.00168 1.01240 Z(25) -0.18422 0.00052 -0.00041 -0.18463 X(26) 1.41963 -0.01359 0.00649 1.42612 Y(26) 1.10730 0.02658 -0.00150 1.10580 Z(26) -0.18490 -0.00270 0.00007 -0.18483 X(27) 1.33902 -0.00013 0.00782 1.34683 Y(27) -1.17409 0.02480 -0.00372 -1.17781 Z(27) -0.12010 0.00281 -0.00013 -0.12023 X(28) 5.60318 -0.04613 0.00493 5.60811 Y(28) -1.54171 -0.01714 0.00010 -1.54161 Z(28) -0.01036 -0.00242 0.00000 -0.01036 X(29) 4.30483 -0.00385 0.00764 4.31247 Y(29) -3.45164 0.03088 -0.00053 -3.45217 Z(29) 0.07739 0.00143 0.00069 0.07808 X(30) 5.64866 -0.01376 0.00710 5.65575 Y(30) -2.91480 0.03556 -0.00177 -2.91657 Z(30) 0.08019 -0.00642 -0.00093 0.07925 X(31) 6.44299 0.02577 0.01033 6.45332 Y(31) -0.85805 0.01748 -0.00216 -0.86020 Z(31) -0.03262 -0.00006 0.00020 -0.03242 X(32) 6.54798 0.03817 0.00912 6.55710 Y(32) -3.51283 -0.02595 -0.00390 -3.51673 Z(32) 0.14238 0.00246 -0.00280 0.13958 X(33) 4.03979 -0.00040 0.00497 4.04476 Y(33) -4.50232 -0.02959 -0.00069 -4.50301 Z(33) 0.13445 0.00326 -0.00048 0.13396 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 24 -856.99752438 -1.61e-04 8.94e-03 2.58e-03 o 2.20e-02 8.94e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.1881644501 -0.1233889727 0.0439353661 C -3.5881854112 -0.0324152868 0.0283775943 C -3.3522443258 2.4277270764 0.0634330161 C -4.2007248720 1.2255089268 0.0417818700 C -1.9882988569 2.2750632740 0.0380700875 H -6.4217067488 1.0200183776 0.0352143895 H -6.4299786572 3.7007840883 0.1427159639 N -1.5007728416 -1.2949376932 0.0989118537 N -1.4363068331 1.0302293711 0.0336499512 H -3.9159155617 4.6060626366 0.1441038041 C -5.5364465787 3.0774457511 0.1017588534 H -1.2777131854 3.1004477927 0.0192010807 H -4.1665783247 -0.9575565548 0.0188067284 C -5.5421406443 1.6615459276 0.0546412892 C -4.2235450576 3.5678166003 0.1036523855 H -0.4014677993 0.9644635637 -0.0063342339 H -2.0262281700 -2.1553486393 0.0059821021 H -0.4744223324 -1.3014401349 -0.0584444841 C 2.0568425360 0.0349621896 -0.1587348175 C 3.5371921256 0.0323502243 -0.1466316081 C 3.4216220990 -2.3874277862 -0.0103153945 C 4.1981312428 -1.1506297502 -0.0693110641 C 2.0098941001 -2.3042811248 -0.0368258865 H 1.4111478593 -3.2205211821 0.0278681864 H 4.0288880272 1.0123991635 -0.1846287263 O 1.4261231861 1.1057959168 -0.1848291805 N 1.3468312184 -1.1778114314 -0.1202322347 C 5.6081060096 -1.5416129418 -0.0103557200 C 4.3124667763 -3.4521710727 0.0780804714 C 5.6557544493 -2.9165687873 0.0792533858 H 6.4533236175 -0.8602026420 -0.0324159727 H 6.5571046718 -3.5167275480 0.1395848762 H 4.0447586534 -4.5030087281 0.1339639417 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.188415989254 -0.123720952553 0.043879578660 C -3.588436950346 -0.032747266590 0.028321806931 C -3.352495864999 2.427395096570 0.063377228746 C -4.200976411192 1.225176946967 0.041726082565 C -1.988550396140 2.274731294208 0.038014300093 H -6.421958288000 1.019686397748 0.035158602129 H -6.430230196374 3.700452108480 0.142660176552 N -1.501024380793 -1.295269672994 0.098856066264 N -1.436558372272 1.029897391327 0.033594163833 H -3.916167100944 4.605730656810 0.144048016718 C -5.536698117917 3.077113771326 0.101703066045 H -1.277964724584 3.100115812892 0.019145293302 H -4.166829863867 -0.957888534571 0.018750940983 C -5.542392183451 1.661213947793 0.054585501791 C -4.223796596769 3.567484620450 0.103596598107 H -0.401719338456 0.964131583875 -0.006390021316 H -2.026479709191 -2.155680619106 0.005926314712 H -0.474673871572 -1.301772114707 -0.058500271512 C 2.056590996842 0.034630209766 -0.158790604945 C 3.536940586448 0.032018244500 -0.146687395462 C 3.421370559808 -2.387759765985 -0.010371181916 C 4.197879703557 -1.150961730006 -0.069366851502 C 2.009642560910 -2.304613104590 -0.036881673875 H 1.410896320070 -3.220853161904 0.027812399038 H 4.028636488029 1.012067183662 -0.184684513706 O 1.425871646937 1.105463936978 -0.184884967939 N 1.346579679164 -1.178143411192 -0.120288022134 C 5.607854470357 -1.541944921613 -0.010411507409 C 4.312215237136 -3.452503052475 0.078024684005 C 5.655502910144 -2.916900767099 0.079197598422 H 6.453072078339 -0.860534621758 -0.032471760139 H 6.556853132630 -3.517059527807 0.139529088764 H 4.044507114242 -4.503340707921 0.133908154269 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:26:46 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.188415989254 -0.123720952553 0.043879578660 12.000000000000 C -3.588436950346 -0.032747266590 0.028321806931 12.000000000000 C -3.352495864999 2.427395096570 0.063377228746 12.000000000000 C -4.200976411192 1.225176946967 0.041726082565 12.000000000000 C -1.988550396140 2.274731294208 0.038014300093 12.000000000000 H -6.421958288000 1.019686397748 0.035158602129 1.007825032230 H -6.430230196374 3.700452108480 0.142660176552 1.007825032230 N -1.501024380793 -1.295269672994 0.098856066264 14.003074004430 N -1.436558372272 1.029897391327 0.033594163833 14.003074004430 H -3.916167100944 4.605730656810 0.144048016718 1.007825032230 C -5.536698117917 3.077113771326 0.101703066045 12.000000000000 H -1.277964724584 3.100115812892 0.019145293302 1.007825032230 H -4.166829863867 -0.957888534571 0.018750940983 1.007825032230 C -5.542392183451 1.661213947793 0.054585501791 12.000000000000 C -4.223796596769 3.567484620450 0.103596598107 12.000000000000 H -0.401719338456 0.964131583875 -0.006390021316 1.007825032230 H -2.026479709191 -2.155680619106 0.005926314712 1.007825032230 H -0.474673871572 -1.301772114707 -0.058500271512 1.007825032230 C 2.056590996842 0.034630209766 -0.158790604945 12.000000000000 C 3.536940586448 0.032018244500 -0.146687395462 12.000000000000 C 3.421370559808 -2.387759765985 -0.010371181916 12.000000000000 C 4.197879703557 -1.150961730006 -0.069366851502 12.000000000000 C 2.009642560910 -2.304613104590 -0.036881673875 12.000000000000 H 1.410896320070 -3.220853161904 0.027812399038 1.007825032230 H 4.028636488029 1.012067183662 -0.184684513706 1.007825032230 O 1.425871646937 1.105463936978 -0.184884967939 15.994914619570 N 1.346579679164 -1.178143411192 -0.120288022134 14.003074004430 C 5.607854470357 -1.541944921613 -0.010411507409 12.000000000000 C 4.312215237136 -3.452503052475 0.078024684005 12.000000000000 C 5.655502910144 -2.916900767099 0.079197598422 12.000000000000 H 6.453072078339 -0.860534621758 -0.032471760139 1.007825032230 H 6.556853132630 -3.517059527807 0.139529088764 1.007825032230 H 4.044507114242 -4.503340707921 0.133908154269 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04712 B = 0.00402 C = 0.00370 [cm^-1] Rotational constants: A = 1412.71909 B = 120.38695 C = 111.00615 [MHz] Nuclear repulsion = 1329.261412161273029 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682119 Total Blocks = 5019 Max Points = 256 Max Functions = 244 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.040 GiB; user supplied 45.795 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46894 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.6887 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.099 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1864170505E-04. Reciprocal condition number of the overlap matrix is 6.9749553971E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99681218040314 -8.56997e+02 1.15377e-04 @DF-RKS iter 1: -856.99708302392924 -2.70844e-04 7.87890e-05 DIIS @DF-RKS iter 2: -856.97348546171509 2.35976e-02 4.21181e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99716334960829 -2.36779e-02 7.45449e-05 DIIS @DF-RKS iter 4: -856.99755348265489 -3.90133e-04 3.88667e-05 DIIS @DF-RKS iter 5: -856.99767533833199 -1.21856e-04 2.91760e-05 DIIS @DF-RKS iter 6: -856.99777134761621 -9.60093e-05 1.45445e-05 DIIS @DF-RKS iter 7: -856.99779942070086 -2.80731e-05 5.01233e-06 DIIS @DF-RKS iter 8: -856.99780301859084 -3.59789e-06 8.46471e-07 DIIS @DF-RKS iter 9: -856.99780308844822 -6.98574e-08 3.34681e-07 DIIS @DF-RKS iter 10: -856.99780310236724 -1.39190e-08 1.04574e-07 DIIS @DF-RKS iter 11: -856.99780310182791 5.39330e-10 1.11318e-07 DIIS @DF-RKS iter 12: -856.99780310369761 -1.86969e-09 8.37480e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000047614 ; deviation = 4.761e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136877 2A -14.381404 3A -14.341257 4A -14.337048 5A -10.298483 6A -10.274710 7A -10.254985 8A -10.235903 9A -10.221369 10A -10.220023 11A -10.218762 12A -10.209789 13A -10.209129 14A -10.201637 15A -10.186586 16A -10.184203 17A -10.177197 18A -10.170326 19A -10.164628 20A -10.159195 21A -1.047741 22A -0.992434 23A -0.941562 24A -0.904618 25A -0.883267 26A -0.850514 27A -0.789251 28A -0.767619 29A -0.749194 30A -0.739014 31A -0.694268 32A -0.680176 33A -0.644584 34A -0.635725 35A -0.604816 36A -0.592233 37A -0.570159 38A -0.564955 39A -0.541797 40A -0.538077 41A -0.513654 42A -0.497241 43A -0.495162 44A -0.478833 45A -0.474254 46A -0.456088 47A -0.447602 48A -0.440585 49A -0.436539 50A -0.435200 51A -0.431113 52A -0.407549 53A -0.403736 54A -0.386987 55A -0.384780 56A -0.370015 57A -0.367256 58A -0.362259 59A -0.351713 60A -0.336224 61A -0.331513 62A -0.320381 63A -0.297509 64A -0.280318 65A -0.269358 66A -0.250060 67A -0.237326 68A -0.215173 69A -0.153806 Virtual: 70A -0.139612 71A -0.035189 72A -0.026116 73A 0.023528 74A 0.030964 75A 0.052808 76A 0.059198 77A 0.070881 78A 0.079978 79A 0.086524 80A 0.089115 81A 0.097632 82A 0.101267 83A 0.107226 84A 0.117254 85A 0.120521 86A 0.134837 87A 0.146138 88A 0.150253 89A 0.160674 90A 0.164896 91A 0.166803 92A 0.199365 93A 0.204935 94A 0.220837 95A 0.236453 96A 0.249351 97A 0.252701 98A 0.270951 99A 0.280915 100A 0.286428 101A 0.296900 102A 0.306721 103A 0.321263 104A 0.321649 105A 0.345502 106A 0.371252 107A 0.382733 108A 0.388672 109A 0.391411 110A 0.405212 111A 0.412260 112A 0.417155 113A 0.424943 114A 0.430495 115A 0.441231 116A 0.453397 117A 0.463296 118A 0.472310 119A 0.473307 120A 0.476686 121A 0.482653 122A 0.482746 123A 0.487124 124A 0.495336 125A 0.502602 126A 0.504348 127A 0.509863 128A 0.510344 129A 0.513018 130A 0.518446 131A 0.523321 132A 0.538855 133A 0.541373 134A 0.550683 135A 0.552521 136A 0.563316 137A 0.564606 138A 0.586232 139A 0.588183 140A 0.595605 141A 0.599407 142A 0.608703 143A 0.614525 144A 0.618182 145A 0.624668 146A 0.631592 147A 0.643247 148A 0.652952 149A 0.662670 150A 0.678443 151A 0.680171 152A 0.682238 153A 0.692653 154A 0.699138 155A 0.704064 156A 0.706650 157A 0.716665 158A 0.720859 159A 0.722973 160A 0.734267 161A 0.758082 162A 0.771902 163A 0.806817 164A 0.814476 165A 0.818195 166A 0.832623 167A 0.836662 168A 0.844302 169A 0.856974 170A 0.864409 171A 0.876984 172A 0.881821 173A 0.891425 174A 0.897159 175A 0.913728 176A 0.919976 177A 0.923926 178A 0.927778 179A 0.946764 180A 0.952922 181A 0.962322 182A 0.964308 183A 0.990987 184A 0.995319 185A 0.999476 186A 1.010492 187A 1.017820 188A 1.020008 189A 1.031301 190A 1.032868 191A 1.036051 192A 1.039328 193A 1.047790 194A 1.053527 195A 1.057895 196A 1.064494 197A 1.078075 198A 1.106142 199A 1.109535 200A 1.112091 201A 1.129595 202A 1.154928 203A 1.161006 204A 1.169073 205A 1.182998 206A 1.187155 207A 1.195095 208A 1.206899 209A 1.226806 210A 1.244703 211A 1.261000 212A 1.291143 213A 1.299204 214A 1.314282 215A 1.324838 216A 1.347365 217A 1.363613 218A 1.379981 219A 1.391237 220A 1.401245 221A 1.417263 222A 1.424208 223A 1.435488 224A 1.442907 225A 1.449917 226A 1.470826 227A 1.474203 228A 1.494896 229A 1.497518 230A 1.508404 231A 1.512068 232A 1.523910 233A 1.525364 234A 1.541840 235A 1.543614 236A 1.550517 237A 1.557431 238A 1.557989 239A 1.573804 240A 1.589076 241A 1.598020 242A 1.611249 243A 1.615268 244A 1.624301 245A 1.633196 246A 1.636778 247A 1.638937 248A 1.660162 249A 1.673615 250A 1.680451 251A 1.684407 252A 1.689427 253A 1.692152 254A 1.699442 255A 1.700931 256A 1.704299 257A 1.740079 258A 1.743410 259A 1.745898 260A 1.747973 261A 1.767661 262A 1.781660 263A 1.784367 264A 1.798219 265A 1.802106 266A 1.805296 267A 1.816675 268A 1.821490 269A 1.828911 270A 1.855748 271A 1.867136 272A 1.872675 273A 1.879596 274A 1.882852 275A 1.900151 276A 1.906630 277A 1.921578 278A 1.940899 279A 1.958390 280A 1.974545 281A 2.012576 282A 2.026257 283A 2.038414 284A 2.045681 285A 2.056749 286A 2.059347 287A 2.068436 288A 2.082146 289A 2.092601 290A 2.103300 291A 2.121499 292A 2.136775 293A 2.138237 294A 2.153430 295A 2.159933 296A 2.174064 297A 2.179826 298A 2.191308 299A 2.206342 300A 2.217167 301A 2.244423 302A 2.250323 303A 2.256035 304A 2.277205 305A 2.286489 306A 2.331231 307A 2.363394 308A 2.387738 309A 2.396969 310A 2.422202 311A 2.436788 312A 2.446229 313A 2.451181 314A 2.464935 315A 2.473126 316A 2.481419 317A 2.488037 318A 2.506696 319A 2.508169 320A 2.534332 321A 2.549290 322A 2.608234 323A 2.610462 324A 2.627551 325A 2.663647 326A 2.685178 327A 2.706897 328A 2.715788 329A 2.773040 330A 2.806388 331A 2.815437 332A 2.832261 333A 2.863408 334A 2.933399 335A 2.965331 336A 3.003188 337A 3.010655 338A 3.042824 339A 3.223100 340A 3.264757 341A 3.284942 342A 3.349492 343A 3.392857 344A 3.500984 345A 3.546487 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99780310369761 => Energetics <= Nuclear Repulsion Energy = 1329.2614121612730287 One-Electron Energy = -3799.8255010514676542 Two-Electron Energy = 1711.5020076645564586 DFT Exchange-Correlation Energy = -97.9357218780597947 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9978031036977200 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 : 3.8974959 -2.4466269 1.4508690 Dipole Y : 0.3569198 -1.9731924 -1.6162726 Dipole Z : -0.3699932 0.3599012 -0.0100920 Magnitude : 2.1719714 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:29:33 2023 Module time: user time = 165.39 seconds = 2.76 minutes system time = 0.94 seconds = 0.02 minutes total time = 167 seconds = 2.78 minutes Total time: user time = 7066.84 seconds = 117.78 minutes system time = 44.96 seconds = 0.75 minutes total time = 7124 seconds = 118.73 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:29:33 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.188415989254 -0.123720952553 0.043879578660 12.000000000000 C -3.588436950346 -0.032747266590 0.028321806931 12.000000000000 C -3.352495864999 2.427395096570 0.063377228746 12.000000000000 C -4.200976411192 1.225176946967 0.041726082565 12.000000000000 C -1.988550396140 2.274731294208 0.038014300093 12.000000000000 H -6.421958288000 1.019686397748 0.035158602129 1.007825032230 H -6.430230196374 3.700452108480 0.142660176552 1.007825032230 N -1.501024380793 -1.295269672994 0.098856066264 14.003074004430 N -1.436558372272 1.029897391327 0.033594163833 14.003074004430 H -3.916167100944 4.605730656810 0.144048016718 1.007825032230 C -5.536698117917 3.077113771326 0.101703066045 12.000000000000 H -1.277964724584 3.100115812892 0.019145293302 1.007825032230 H -4.166829863867 -0.957888534571 0.018750940983 1.007825032230 C -5.542392183451 1.661213947793 0.054585501791 12.000000000000 C -4.223796596769 3.567484620450 0.103596598107 12.000000000000 H -0.401719338456 0.964131583875 -0.006390021316 1.007825032230 H -2.026479709191 -2.155680619106 0.005926314712 1.007825032230 H -0.474673871572 -1.301772114707 -0.058500271512 1.007825032230 C 2.056590996842 0.034630209766 -0.158790604945 12.000000000000 C 3.536940586448 0.032018244500 -0.146687395462 12.000000000000 C 3.421370559808 -2.387759765985 -0.010371181916 12.000000000000 C 4.197879703557 -1.150961730006 -0.069366851502 12.000000000000 C 2.009642560910 -2.304613104590 -0.036881673875 12.000000000000 H 1.410896320070 -3.220853161904 0.027812399038 1.007825032230 H 4.028636488029 1.012067183662 -0.184684513706 1.007825032230 O 1.425871646937 1.105463936978 -0.184884967939 15.994914619570 N 1.346579679164 -1.178143411192 -0.120288022134 14.003074004430 C 5.607854470357 -1.541944921613 -0.010411507409 12.000000000000 C 4.312215237136 -3.452503052475 0.078024684005 12.000000000000 C 5.655502910144 -2.916900767099 0.079197598422 12.000000000000 H 6.453072078339 -0.860534621758 -0.032471760139 1.007825032230 H 6.556853132630 -3.517059527807 0.139529088764 1.007825032230 H 4.044507114242 -4.503340707921 0.133908154269 1.007825032230 Nuclear repulsion = 1329.261412161273029 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682119 Total Blocks = 5019 Max Points = 256 Max Functions = 244 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000649712240 -0.000681511683 0.000380303520 2 -0.002704042919 0.000697362158 -0.000217280125 3 0.002509714446 -0.002896935411 -0.000077699305 4 -0.001949070125 -0.000403286302 -0.000107569825 5 0.002791456349 -0.000714644991 -0.000387334223 6 0.000154662670 -0.000186935705 -0.000416528252 7 0.000509357634 -0.000195715915 0.000555209864 8 -0.000205919032 0.001410810227 0.000568794978 9 -0.002251909786 0.001997724402 0.000374136618 10 -0.000752562862 -0.003316391368 0.000254951524 11 -0.001702044829 -0.001779911098 -0.000089553014 12 -0.000748689667 -0.000536938362 -0.000361436964 13 0.000861106723 0.000175941042 -0.000270795268 14 0.001538835136 0.000533568247 -0.000156085173 15 0.000194148570 0.005954914087 0.000170305404 16 0.001347573676 0.000141796646 0.000573474097 17 -0.000587880433 -0.002088531111 0.000698172609 18 0.001544891567 -0.000381031678 -0.001144433840 19 -0.001217085255 0.001131577680 -0.000530323691 20 0.003670587641 -0.008589411522 0.000184968319 21 -0.002790597409 0.001079786436 -0.000117805615 22 -0.002733274620 0.007556021926 -0.000522970398 23 -0.003265843371 0.003974097331 -0.000192077813 24 0.000373411633 0.001636129828 0.000729343270 25 0.001442879327 0.003179401563 0.000093050446 26 -0.000476034590 0.001863670163 0.000009540890 27 0.002531041738 -0.005783911741 -0.000411001300 28 0.002420596770 0.002438053003 0.000013190699 29 0.002593233955 -0.004677035589 0.000246546071 30 0.000754787692 -0.005265721506 0.000713127645 31 -0.001440677709 -0.001204575951 0.000011229176 32 -0.003036874857 0.001849097737 -0.000198146355 33 -0.000192656313 0.003132510231 -0.000390653249 *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:30:31 2023 Module time: user time = 58.32 seconds = 0.97 minutes system time = 0.54 seconds = 0.01 minutes total time = 58 seconds = 0.97 minutes Total time: user time = 7125.17 seconds = 118.75 minutes system time = 45.50 seconds = 0.76 minutes total time = 7182 seconds = 119.70 minutes ----------------------------------------- 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 -4.13550687 -0.23379872 0.08292039 6.000000 12.000000 -6.78116305 -0.06188337 0.05352046 6.000000 12.000000 -6.33529902 4.58711193 0.11976560 6.000000 12.000000 -7.93869488 2.31524888 0.07885087 6.000000 12.000000 -3.75781564 4.29861916 0.07183662 1.000000 1.007825 -12.13574235 1.92692803 0.06644013 1.000000 1.007825 -12.15137399 6.99284103 0.26958866 7.000000 14.003074 -2.83652499 -2.44770494 0.18681089 7.000000 14.003074 -2.71470189 1.94622401 0.06348377 1.000000 1.007825 -7.40048328 8.70356955 0.27221130 6.000000 12.000000 -10.46284308 5.81490228 0.19219094 1.000000 1.007825 -2.41500333 5.85836984 0.03617936 1.000000 1.007825 -7.87416725 -1.81014699 0.03543414 6.000000 12.000000 -10.47360331 3.13923940 0.10315165 6.000000 12.000000 -7.98181878 6.74156889 0.19576920 1.000000 1.007825 -0.75913953 1.82194464 -0.01207539 1.000000 1.007825 -3.82949165 -4.07364598 0.01119911 1.000000 1.007825 -0.89700362 -2.45999277 -0.11054949 6.000000 12.000000 3.88639374 0.06544161 -0.30007075 6.000000 12.000000 6.68384903 0.06050571 -0.27719900 6.000000 12.000000 6.46545333 -4.51221201 -0.01959869 6.000000 12.000000 7.93284295 -2.17500245 -0.13108435 6.000000 12.000000 3.79767405 -4.35508759 -0.06969626 1.000000 1.007825 2.66620764 -6.08653037 0.05255782 1.000000 1.007825 7.61301962 1.91252980 -0.34900315 8.000000 15.994915 2.69450690 2.08902408 -0.34938195 7.000000 14.003074 2.54466680 -2.22636838 -0.22731142 6.000000 12.000000 10.59730910 -2.91385360 -0.01967490 6.000000 12.000000 8.14890579 -6.52428522 0.14744528 6.000000 12.000000 10.68735160 -5.51214358 0.14966177 1.000000 1.007825 12.19453890 -1.62617476 -0.06136273 1.000000 1.007825 12.39065667 -6.64627927 0.26367176 1.000000 1.007825 7.64301076 -8.51008059 0.25304974 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.135507 -2.188416 Y(1) = -0.233799 -0.123721 Z(1) = 0.082920 0.043880 X(2) = -6.781163 -3.588437 Y(2) = -0.061883 -0.032747 Z(2) = 0.053520 0.028322 X(3) = -6.335299 -3.352496 Y(3) = 4.587112 2.427395 Z(3) = 0.119766 0.063377 X(4) = -7.938695 -4.200976 Y(4) = 2.315249 1.225177 Z(4) = 0.078851 0.041726 X(5) = -3.757816 -1.988550 Y(5) = 4.298619 2.274731 Z(5) = 0.071837 0.038014 X(6) = -12.135742 -6.421958 Y(6) = 1.926928 1.019686 Z(6) = 0.066440 0.035159 X(7) = -12.151374 -6.430230 Y(7) = 6.992841 3.700452 Z(7) = 0.269589 0.142660 X(8) = -2.836525 -1.501024 Y(8) = -2.447705 -1.295270 Z(8) = 0.186811 0.098856 X(9) = -2.714702 -1.436558 Y(9) = 1.946224 1.029897 Z(9) = 0.063484 0.033594 X(10) = -7.400483 -3.916167 Y(10) = 8.703570 4.605731 Z(10) = 0.272211 0.144048 X(11) = -10.462843 -5.536698 Y(11) = 5.814902 3.077114 Z(11) = 0.192191 0.101703 X(12) = -2.415003 -1.277965 Y(12) = 5.858370 3.100116 Z(12) = 0.036179 0.019145 X(13) = -7.874167 -4.166830 Y(13) = -1.810147 -0.957889 Z(13) = 0.035434 0.018751 X(14) = -10.473603 -5.542392 Y(14) = 3.139239 1.661214 Z(14) = 0.103152 0.054586 X(15) = -7.981819 -4.223797 Y(15) = 6.741569 3.567485 Z(15) = 0.195769 0.103597 X(16) = -0.759140 -0.401719 Y(16) = 1.821945 0.964132 Z(16) = -0.012075 -0.006390 X(17) = -3.829492 -2.026480 Y(17) = -4.073646 -2.155681 Z(17) = 0.011199 0.005926 X(18) = -0.897004 -0.474674 Y(18) = -2.459993 -1.301772 Z(18) = -0.110549 -0.058500 X(19) = 3.886394 2.056591 Y(19) = 0.065442 0.034630 Z(19) = -0.300071 -0.158791 X(20) = 6.683849 3.536941 Y(20) = 0.060506 0.032018 Z(20) = -0.277199 -0.146687 X(21) = 6.465453 3.421371 Y(21) = -4.512212 -2.387760 Z(21) = -0.019599 -0.010371 X(22) = 7.932843 4.197880 Y(22) = -2.175002 -1.150962 Z(22) = -0.131084 -0.069367 X(23) = 3.797674 2.009643 Y(23) = -4.355088 -2.304613 Z(23) = -0.069696 -0.036882 X(24) = 2.666208 1.410896 Y(24) = -6.086530 -3.220853 Z(24) = 0.052558 0.027812 X(25) = 7.613020 4.028636 Y(25) = 1.912530 1.012067 Z(25) = -0.349003 -0.184685 X(26) = 2.694507 1.425872 Y(26) = 2.089024 1.105464 Z(26) = -0.349382 -0.184885 X(27) = 2.544667 1.346580 Y(27) = -2.226368 -1.178143 Z(27) = -0.227311 -0.120288 X(28) = 10.597309 5.607854 Y(28) = -2.913854 -1.541945 Z(28) = -0.019675 -0.010412 X(29) = 8.148906 4.312215 Y(29) = -6.524285 -3.452503 Z(29) = 0.147445 0.078025 X(30) = 10.687352 5.655503 Y(30) = -5.512144 -2.916901 Z(30) = 0.149662 0.079198 X(31) = 12.194539 6.453072 Y(31) = -1.626175 -0.860535 Z(31) = -0.061363 -0.032472 X(32) = 12.390657 6.556853 Y(32) = -6.646279 -3.517060 Z(32) = 0.263672 0.139529 X(33) = 7.643011 4.044507 Y(33) = -8.510081 -4.503341 Z(33) = 0.253050 0.133908 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.18842 -0.00535 -0.00774 -2.19615 Y(1) -0.12372 0.00561 -0.00273 -0.12645 Z(1) 0.04388 -0.00313 -0.00064 0.04324 X(2) -3.58844 0.02228 -0.00467 -3.59311 Y(2) -0.03275 -0.00575 0.00042 -0.03233 Z(2) 0.02832 0.00179 0.00244 0.03076 X(3) -3.35250 -0.02068 -0.00686 -3.35936 Y(3) 2.42740 0.02387 0.00026 2.42766 Z(3) 0.06338 0.00064 0.00094 0.06432 X(4) -4.20098 0.01606 -0.00780 -4.20878 Y(4) 1.22518 0.00332 0.00025 1.22543 Z(4) 0.04173 0.00089 0.00236 0.04408 X(5) -1.98855 -0.02300 -0.00658 -1.99513 Y(5) 2.27473 0.00589 0.00282 2.27755 Z(5) 0.03801 0.00319 0.00164 0.03965 X(6) -6.42196 -0.00127 -0.00712 -6.42908 Y(6) 1.01969 0.00154 0.00650 1.02618 Z(6) 0.03516 0.00343 0.00206 0.03722 X(7) -6.43023 -0.00420 -0.00075 -6.43098 Y(7) 3.70045 0.00161 0.00497 3.70543 Z(7) 0.14266 -0.00457 -0.00511 0.13755 X(8) -1.50102 0.00170 -0.01048 -1.51151 Y(8) -1.29527 -0.01162 -0.00126 -1.29653 Z(8) 0.09886 -0.00469 -0.00508 0.09377 X(9) -1.43656 0.01855 -0.00536 -1.44192 Y(9) 1.02990 -0.01646 0.00031 1.03021 Z(9) 0.03359 -0.00308 -0.00072 0.03287 X(10) -3.91617 0.00620 -0.00089 -3.91706 Y(10) 4.60573 0.02732 0.00211 4.60784 Z(10) 0.14405 -0.00210 -0.00492 0.13913 X(11) -5.53670 0.01402 -0.00112 -5.53782 Y(11) 3.07711 0.01466 0.00906 3.08617 Z(11) 0.10170 0.00074 -0.00075 0.10095 X(12) -1.27796 0.00617 -0.00484 -1.28281 Y(12) 3.10012 0.00442 -0.00164 3.09848 Z(12) 0.01915 0.00298 0.00159 0.02074 X(13) -4.16683 -0.00709 -0.00863 -4.17546 Y(13) -0.95789 -0.00145 0.00445 -0.95344 Z(13) 0.01875 0.00223 0.00452 0.02327 X(14) -5.54239 -0.01268 -0.00951 -5.55190 Y(14) 1.66121 -0.00440 0.00622 1.66744 Z(14) 0.05459 0.00129 0.00241 0.05699 X(15) -4.22380 -0.00160 -0.00441 -4.22820 Y(15) 3.56748 -0.04906 0.00003 3.56752 Z(15) 0.10360 -0.00140 -0.00084 0.10276 X(16) -0.40172 -0.01110 -0.01150 -0.41322 Y(16) 0.96413 -0.00117 -0.00337 0.96076 Z(16) -0.00639 -0.00472 -0.00085 -0.00724 X(17) -2.02648 0.00484 -0.00600 -2.03248 Y(17) -2.15568 0.01721 -0.00105 -2.15673 Z(17) 0.00593 -0.00575 -0.00880 -0.00287 X(18) -0.47467 -0.01273 -0.00584 -0.48052 Y(18) -1.30177 0.00314 0.00156 -1.30021 Z(18) -0.05850 0.00943 0.00429 -0.05421 X(19) 2.05659 0.01003 0.00719 2.06378 Y(19) 0.03463 -0.00932 -0.00392 0.03071 Z(19) -0.15879 0.00437 0.00133 -0.15746 X(20) 3.53694 -0.03024 0.00361 3.54055 Y(20) 0.03202 0.07077 0.00181 0.03383 Z(20) -0.14669 -0.00152 -0.00056 -0.14724 X(21) 3.42137 0.02299 0.00823 3.42960 Y(21) -2.38776 -0.00890 0.00027 -2.38749 Z(21) -0.01037 0.00097 0.00033 -0.01004 X(22) 4.19788 0.02252 0.00636 4.20424 Y(22) -1.15096 -0.06225 -0.00053 -1.15149 Z(22) -0.06937 0.00431 0.00210 -0.06727 X(23) 2.00964 0.02691 0.00679 2.01643 Y(23) -2.30461 -0.03274 -0.00239 -2.30701 Z(23) -0.03688 0.00158 -0.00085 -0.03773 X(24) 1.41090 -0.00308 0.00933 1.42022 Y(24) -3.22085 -0.01348 -0.00354 -3.22439 Z(24) 0.02781 -0.00601 -0.00259 0.02523 X(25) 4.02864 -0.01189 0.00478 4.03342 Y(25) 1.01207 -0.02619 -0.00242 1.00965 Z(25) -0.18468 -0.00077 -0.00069 -0.18538 X(26) 1.42587 0.00392 0.00701 1.43288 Y(26) 1.10546 -0.01535 -0.00520 1.10027 Z(26) -0.18488 -0.00008 0.00022 -0.18467 X(27) 1.34658 -0.02085 0.00587 1.35245 Y(27) -1.17814 0.04765 -0.00043 -1.17857 Z(27) -0.12029 0.00339 0.00078 -0.11950 X(28) 5.60785 -0.01994 0.00633 5.61418 Y(28) -1.54194 -0.02009 -0.00308 -1.54502 Z(28) -0.01041 -0.00011 0.00020 -0.01021 X(29) 4.31222 -0.02136 0.00700 4.31921 Y(29) -3.45250 0.03853 -0.00043 -3.45294 Z(29) 0.07802 -0.00203 0.00069 0.07871 X(30) 5.65550 -0.00622 0.00683 5.66233 Y(30) -2.91690 0.04338 0.00354 -2.91336 Z(30) 0.07920 -0.00588 -0.00169 0.07751 X(31) 6.45307 0.01187 0.00958 6.46265 Y(31) -0.86053 0.00992 -0.00207 -0.86260 Z(31) -0.03247 -0.00009 0.00018 -0.03229 X(32) 6.55685 0.02502 0.00982 6.56668 Y(32) -3.51706 -0.01523 -0.00482 -3.52188 Z(32) 0.13953 0.00163 -0.00267 0.13686 X(33) 4.04451 0.00159 0.00481 4.04932 Y(33) -4.50334 -0.02581 -0.00270 -4.50604 Z(33) 0.13391 0.00322 -0.00016 0.13375 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 25 -856.99780310 -2.79e-04 8.59e-03 2.16e-03 o 2.17e-02 8.94e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.1961524168 -0.1264469105 0.0432375613 C -3.5931090172 -0.0323286975 0.0307608455 C -3.3593607078 2.4276598110 0.0643199154 C -4.2087780401 1.2254268674 0.0440830497 C -1.9951334709 2.2775483276 0.0396523718 H -6.4290751107 1.0261831906 0.0372234002 H -6.4309843524 3.7054262051 0.1375484122 N -1.5115061043 -1.2965269857 0.0937741247 N -1.4419230423 1.0302083564 0.0328699880 H -3.9170572103 4.6078440122 0.1391257602 C -5.5378182447 3.0861709991 0.1009548401 H -1.2828074960 3.0984784812 0.0207351245 H -4.1754635044 -0.9534367573 0.0232711114 C -5.5518994134 1.6674372014 0.0569926227 C -4.2282042699 3.5675163949 0.1027609779 H -0.4132193613 0.9607597692 -0.0072380992 H -2.0324824017 -2.1567296789 -0.0028690225 H -0.4805151139 -1.3002114693 -0.0542101921 C 2.0637803994 0.0307125577 -0.1574571611 C 3.5405464607 0.0338275112 -0.1472424536 C 3.4296009032 -2.3874889037 -0.0100383265 C 4.2042435326 -1.1514878949 -0.0672665555 C 2.0164325216 -2.3070067226 -0.0377308295 H 1.4202216696 -3.2243904514 0.0252273424 H 4.0334155513 1.0096482754 -0.1853757759 O 1.4328839951 1.1002655180 -0.1846661521 N 1.3524538780 -1.1785690690 -0.1195045939 C 5.6141802440 -1.5450229075 -0.0102079222 C 4.3192149358 -3.4529377004 0.0787098057 C 5.6623313677 -2.9133587157 0.0775075706 H 6.4626549994 -0.8626025163 -0.0322895230 H 6.5666765512 -3.5218756916 0.1368582907 H 4.0493179504 -4.5060360247 0.1337526529 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.196186194348 -0.126579672457 0.043125970757 C -3.593142794781 -0.032461459514 0.030649254907 C -3.359394485380 2.427527048997 0.064208324798 C -4.208811817720 1.225294105351 0.043971459147 C -1.995167248530 2.277415565555 0.039540781266 H -6.429108888336 1.026050428643 0.037111809634 H -6.431018130025 3.705293443135 0.137436821596 N -1.511539881878 -1.296659747714 0.093662534171 N -1.441956819872 1.030075594432 0.032758397390 H -3.917090987894 4.607711250222 0.139014169659 C -5.537852022280 3.086038237090 0.100843249494 H -1.282841273560 3.098345719193 0.020623533945 H -4.175497281960 -0.953569519306 0.023159520802 C -5.551933191030 1.667304439392 0.056881032090 C -4.228238047459 3.567383632924 0.102649387346 H -0.413253138935 0.960627007229 -0.007349689776 H -2.032516179251 -2.156862440923 -0.002980613086 H -0.480548891522 -1.300344231304 -0.054321782640 C 2.063746621827 0.030579795679 -0.157568751698 C 3.540512683107 0.033694749172 -0.147354044205 C 3.429567125645 -2.387621665685 -0.010149917048 C 4.204209754986 -1.151620656937 -0.067378146111 C 2.016398743993 -2.307139484621 -0.037842420025 H 1.420187891990 -3.224523213357 0.025115751824 H 4.033381773669 1.009515513443 -0.185487366429 O 1.432850217553 1.100132756021 -0.184777742630 N 1.352420100411 -1.178701830963 -0.119616184504 C 5.614146466394 -1.545155669542 -0.010319512732 C 4.319181158241 -3.453070462422 0.078598215119 C 5.662297590108 -2.913491477686 0.077395980031 H 6.462621221824 -0.862735278269 -0.032401113527 H 6.566642773639 -3.522008453588 0.136746700091 H 4.049284172783 -4.506168786683 0.133641062286 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:30:32 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.196186194348 -0.126579672457 0.043125970757 12.000000000000 C -3.593142794781 -0.032461459514 0.030649254907 12.000000000000 C -3.359394485380 2.427527048997 0.064208324798 12.000000000000 C -4.208811817720 1.225294105351 0.043971459147 12.000000000000 C -1.995167248530 2.277415565555 0.039540781266 12.000000000000 H -6.429108888336 1.026050428643 0.037111809634 1.007825032230 H -6.431018130025 3.705293443135 0.137436821596 1.007825032230 N -1.511539881878 -1.296659747714 0.093662534171 14.003074004430 N -1.441956819872 1.030075594432 0.032758397390 14.003074004430 H -3.917090987894 4.607711250222 0.139014169659 1.007825032230 C -5.537852022280 3.086038237090 0.100843249494 12.000000000000 H -1.282841273560 3.098345719193 0.020623533945 1.007825032230 H -4.175497281960 -0.953569519306 0.023159520802 1.007825032230 C -5.551933191030 1.667304439392 0.056881032090 12.000000000000 C -4.228238047459 3.567383632924 0.102649387346 12.000000000000 H -0.413253138935 0.960627007229 -0.007349689776 1.007825032230 H -2.032516179251 -2.156862440923 -0.002980613086 1.007825032230 H -0.480548891522 -1.300344231304 -0.054321782640 1.007825032230 C 2.063746621827 0.030579795679 -0.157568751698 12.000000000000 C 3.540512683107 0.033694749172 -0.147354044205 12.000000000000 C 3.429567125645 -2.387621665685 -0.010149917048 12.000000000000 C 4.204209754986 -1.151620656937 -0.067378146111 12.000000000000 C 2.016398743993 -2.307139484621 -0.037842420025 12.000000000000 H 1.420187891990 -3.224523213357 0.025115751824 1.007825032230 H 4.033381773669 1.009515513443 -0.185487366429 1.007825032230 O 1.432850217553 1.100132756021 -0.184777742630 15.994914619570 N 1.352420100411 -1.178701830963 -0.119616184504 14.003074004430 C 5.614146466394 -1.545155669542 -0.010319512732 12.000000000000 C 4.319181158241 -3.453070462422 0.078598215119 12.000000000000 C 5.662297590108 -2.913491477686 0.077395980031 12.000000000000 H 6.462621221824 -0.862735278269 -0.032401113527 1.007825032230 H 6.566642773639 -3.522008453588 0.136746700091 1.007825032230 H 4.049284172783 -4.506168786683 0.133641062286 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04709 B = 0.00400 C = 0.00369 [cm^-1] Rotational constants: A = 1411.74124 B = 120.04988 C = 110.71240 [MHz] Nuclear repulsion = 1328.468158212078833 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682176 Total Blocks = 5021 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.038 GiB; user supplied 45.798 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46897 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.7963 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.096 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1890784976E-04. Reciprocal condition number of the overlap matrix is 6.9806783216E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00127384681446 -8.57001e+02 1.25628e-04 @DF-RKS iter 1: -856.99781496685216 3.45888e-03 3.27781e-05 DIIS @DF-RKS iter 2: -856.99260399610466 5.21097e-03 1.90721e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99650764633520 -3.90365e-03 1.04034e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99789188148304 -1.38424e-03 1.43383e-05 DIIS @DF-RKS iter 5: -856.99791382141075 -2.19399e-05 6.95533e-06 DIIS @DF-RKS iter 6: -856.99791198064736 1.84076e-06 6.29671e-06 DIIS @DF-RKS iter 7: -856.99791750220641 -5.52156e-06 1.94094e-06 DIIS @DF-RKS iter 8: -856.99791800809874 -5.05892e-07 2.42656e-07 DIIS @DF-RKS iter 9: -856.99791801046365 -2.36491e-09 1.24801e-07 DIIS @DF-RKS iter 10: -856.99791801246238 -1.99873e-09 3.87312e-08 DIIS @DF-RKS iter 11: -856.99791801257277 -1.10390e-10 2.39682e-08 DIIS @DF-RKS iter 12: -856.99791801262961 -5.68434e-11 1.14830e-08 DIIS @DF-RKS iter 13: -856.99791801263973 -1.01181e-11 6.77078e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000125773 ; deviation = 1.258e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135980 2A -14.381041 3A -14.341765 4A -14.337471 5A -10.297700 6A -10.274568 7A -10.255514 8A -10.235828 9A -10.221886 10A -10.220122 11A -10.219226 12A -10.210122 13A -10.209159 14A -10.201962 15A -10.185833 16A -10.184107 17A -10.176849 18A -10.169464 19A -10.163922 20A -10.159070 21A -1.047775 22A -0.991643 23A -0.941409 24A -0.905152 25A -0.884090 26A -0.850178 27A -0.789233 28A -0.767679 29A -0.749863 30A -0.738790 31A -0.694242 32A -0.679803 33A -0.645141 34A -0.635684 35A -0.604643 36A -0.592149 37A -0.569832 38A -0.564893 39A -0.541705 40A -0.538010 41A -0.513388 42A -0.497732 43A -0.495382 44A -0.478880 45A -0.474796 46A -0.456283 47A -0.447436 48A -0.440811 49A -0.436118 50A -0.435112 51A -0.430618 52A -0.408413 53A -0.402789 54A -0.387374 55A -0.384415 56A -0.370777 57A -0.367439 58A -0.361864 59A -0.351672 60A -0.336033 61A -0.330835 62A -0.320322 63A -0.297157 64A -0.280054 65A -0.269538 66A -0.250119 67A -0.238026 68A -0.214828 69A -0.153732 Virtual: 70A -0.139577 71A -0.035871 72A -0.026008 73A 0.024293 74A 0.031258 75A 0.052857 76A 0.059411 77A 0.069860 78A 0.079756 79A 0.086625 80A 0.089439 81A 0.098354 82A 0.101667 83A 0.106929 84A 0.116760 85A 0.120379 86A 0.135055 87A 0.146453 88A 0.150023 89A 0.160796 90A 0.164763 91A 0.166897 92A 0.198658 93A 0.203771 94A 0.220614 95A 0.236681 96A 0.249336 97A 0.252805 98A 0.271105 99A 0.280605 100A 0.286912 101A 0.297071 102A 0.306364 103A 0.320854 104A 0.322175 105A 0.345086 106A 0.371022 107A 0.383566 108A 0.388852 109A 0.391504 110A 0.405362 111A 0.412243 112A 0.417592 113A 0.424812 114A 0.430345 115A 0.441814 116A 0.453725 117A 0.461958 118A 0.472050 119A 0.473015 120A 0.476751 121A 0.482475 122A 0.482947 123A 0.487366 124A 0.494680 125A 0.502356 126A 0.504884 127A 0.509932 128A 0.510846 129A 0.513496 130A 0.519007 131A 0.523023 132A 0.538927 133A 0.541654 134A 0.550310 135A 0.552193 136A 0.563014 137A 0.564508 138A 0.586166 139A 0.588475 140A 0.595155 141A 0.599922 142A 0.608877 143A 0.614536 144A 0.618700 145A 0.624315 146A 0.630695 147A 0.643463 148A 0.653788 149A 0.662901 150A 0.677537 151A 0.680145 152A 0.682560 153A 0.692754 154A 0.699093 155A 0.704546 156A 0.706424 157A 0.717439 158A 0.721139 159A 0.723807 160A 0.734982 161A 0.758117 162A 0.772320 163A 0.807104 164A 0.813698 165A 0.818187 166A 0.833360 167A 0.837303 168A 0.844634 169A 0.856810 170A 0.864047 171A 0.876855 172A 0.881453 173A 0.891510 174A 0.897535 175A 0.913478 176A 0.920088 177A 0.923983 178A 0.927774 179A 0.946554 180A 0.952769 181A 0.962666 182A 0.964239 183A 0.991207 184A 0.995118 185A 1.000470 186A 1.010624 187A 1.018232 188A 1.020100 189A 1.031244 190A 1.033143 191A 1.036825 192A 1.039954 193A 1.048010 194A 1.053906 195A 1.057552 196A 1.064763 197A 1.078179 198A 1.105335 199A 1.109143 200A 1.111512 201A 1.129094 202A 1.154196 203A 1.160502 204A 1.169461 205A 1.181904 206A 1.186512 207A 1.194824 208A 1.205062 209A 1.225137 210A 1.244083 211A 1.256178 212A 1.290064 213A 1.298023 214A 1.314190 215A 1.324998 216A 1.347396 217A 1.364321 218A 1.380450 219A 1.390849 220A 1.401423 221A 1.417221 222A 1.424085 223A 1.435341 224A 1.443404 225A 1.450319 226A 1.471025 227A 1.474141 228A 1.494390 229A 1.498326 230A 1.508835 231A 1.511639 232A 1.524304 233A 1.525509 234A 1.542660 235A 1.544257 236A 1.550350 237A 1.557836 238A 1.558301 239A 1.574370 240A 1.588745 241A 1.598462 242A 1.611716 243A 1.615641 244A 1.624823 245A 1.631700 246A 1.637825 247A 1.638468 248A 1.660295 249A 1.674032 250A 1.680275 251A 1.684884 252A 1.688438 253A 1.692223 254A 1.698400 255A 1.700504 256A 1.705601 257A 1.740907 258A 1.743158 259A 1.746016 260A 1.748468 261A 1.768499 262A 1.782816 263A 1.784455 264A 1.798583 265A 1.802013 266A 1.804383 267A 1.817463 268A 1.822032 269A 1.828865 270A 1.855195 271A 1.868438 272A 1.873539 273A 1.879412 274A 1.882320 275A 1.899857 276A 1.907774 277A 1.923433 278A 1.938538 279A 1.959895 280A 1.976192 281A 2.012704 282A 2.026967 283A 2.037070 284A 2.045665 285A 2.056479 286A 2.059427 287A 2.069072 288A 2.081685 289A 2.092787 290A 2.103058 291A 2.121532 292A 2.137362 293A 2.139071 294A 2.153638 295A 2.161900 296A 2.171114 297A 2.181263 298A 2.193056 299A 2.206683 300A 2.218604 301A 2.244830 302A 2.249997 303A 2.257707 304A 2.275912 305A 2.286165 306A 2.328244 307A 2.362886 308A 2.386133 309A 2.396908 310A 2.422184 311A 2.432640 312A 2.441062 313A 2.451312 314A 2.466342 315A 2.471988 316A 2.482701 317A 2.489256 318A 2.506878 319A 2.508264 320A 2.533884 321A 2.550786 322A 2.606126 323A 2.612671 324A 2.629444 325A 2.664414 326A 2.685530 327A 2.704511 328A 2.715735 329A 2.772060 330A 2.806140 331A 2.813484 332A 2.831389 333A 2.861592 334A 2.931748 335A 2.962160 336A 3.001968 337A 3.008346 338A 3.044570 339A 3.216920 340A 3.267930 341A 3.287929 342A 3.348903 343A 3.399418 344A 3.502256 345A 3.545717 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99791801263973 => Energetics <= Nuclear Repulsion Energy = 1328.4681582120788335 One-Electron Energy = -3798.2426648404248226 Two-Electron Energy = 1710.7139705531367326 DFT Exchange-Correlation Energy = -97.9373819374305157 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9979180126397296 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 : 3.9324941 -2.4537817 1.4787125 Dipole Y : 0.3389261 -1.9767031 -1.6377770 Dipole Z : -0.3578730 0.3462456 -0.0116274 Magnitude : 2.2065900 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:33:22 2023 Module time: user time = 169.46 seconds = 2.82 minutes system time = 0.91 seconds = 0.02 minutes total time = 170 seconds = 2.83 minutes Total time: user time = 7294.89 seconds = 121.58 minutes system time = 46.41 seconds = 0.77 minutes total time = 7353 seconds = 122.55 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:33:22 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.196186194348 -0.126579672457 0.043125970757 12.000000000000 C -3.593142794781 -0.032461459514 0.030649254907 12.000000000000 C -3.359394485380 2.427527048997 0.064208324798 12.000000000000 C -4.208811817720 1.225294105351 0.043971459147 12.000000000000 C -1.995167248530 2.277415565555 0.039540781266 12.000000000000 H -6.429108888336 1.026050428643 0.037111809634 1.007825032230 H -6.431018130025 3.705293443135 0.137436821596 1.007825032230 N -1.511539881878 -1.296659747714 0.093662534171 14.003074004430 N -1.441956819872 1.030075594432 0.032758397390 14.003074004430 H -3.917090987894 4.607711250222 0.139014169659 1.007825032230 C -5.537852022280 3.086038237090 0.100843249494 12.000000000000 H -1.282841273560 3.098345719193 0.020623533945 1.007825032230 H -4.175497281960 -0.953569519306 0.023159520802 1.007825032230 C -5.551933191030 1.667304439392 0.056881032090 12.000000000000 C -4.228238047459 3.567383632924 0.102649387346 12.000000000000 H -0.413253138935 0.960627007229 -0.007349689776 1.007825032230 H -2.032516179251 -2.156862440923 -0.002980613086 1.007825032230 H -0.480548891522 -1.300344231304 -0.054321782640 1.007825032230 C 2.063746621827 0.030579795679 -0.157568751698 12.000000000000 C 3.540512683107 0.033694749172 -0.147354044205 12.000000000000 C 3.429567125645 -2.387621665685 -0.010149917048 12.000000000000 C 4.204209754986 -1.151620656937 -0.067378146111 12.000000000000 C 2.016398743993 -2.307139484621 -0.037842420025 12.000000000000 H 1.420187891990 -3.224523213357 0.025115751824 1.007825032230 H 4.033381773669 1.009515513443 -0.185487366429 1.007825032230 O 1.432850217553 1.100132756021 -0.184777742630 15.994914619570 N 1.352420100411 -1.178701830963 -0.119616184504 14.003074004430 C 5.614146466394 -1.545155669542 -0.010319512732 12.000000000000 C 4.319181158241 -3.453070462422 0.078598215119 12.000000000000 C 5.662297590108 -2.913491477686 0.077395980031 12.000000000000 H 6.462621221824 -0.862735278269 -0.032401113527 1.007825032230 H 6.566642773639 -3.522008453588 0.136746700091 1.007825032230 H 4.049284172783 -4.506168786683 0.133641062286 1.007825032230 Nuclear repulsion = 1328.468158212078833 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682176 Total Blocks = 5021 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000570064077 -0.005266138442 0.000460334039 2 0.000416969429 -0.000359352167 -0.000168855381 3 0.001166692046 -0.001893158951 -0.000116849387 4 -0.000686229533 -0.002036447897 -0.000158743387 5 0.002891261671 0.003234281678 -0.000191665272 6 0.001637939195 0.000165289283 -0.000429496784 7 0.001691431005 -0.001891272608 0.000380884002 8 -0.006146058813 0.001469229336 0.000619603808 9 0.003428087673 0.002777547902 0.000061749653 10 -0.000347030073 -0.001441116997 0.000260894521 11 0.001614366533 0.003185861470 0.000080252053 12 -0.001385057317 -0.001993866011 -0.000369748549 13 0.000998704444 0.001287027682 -0.000225972478 14 -0.003390715245 0.000593647476 -0.000055346336 15 -0.003121441745 0.000681270447 0.000116706576 16 -0.002334511089 -0.000088208442 0.000687249647 17 0.000473318755 -0.000628928223 0.000781124089 18 0.004021423958 -0.000045253969 -0.001274729790 19 -0.000123842593 -0.000548777950 -0.000084612793 20 0.000334791109 -0.002331579263 -0.000511985347 21 -0.000884679878 0.002169713249 -0.000427883441 22 -0.001585742350 0.004262054677 0.000162266061 23 -0.003084913058 0.001552388340 -0.000226691826 24 0.000687520066 0.001678813500 0.000732407705 25 0.000939022583 0.001159850012 0.000206795162 26 0.000601224765 0.000131408315 -0.000059878989 27 0.002098752606 -0.001400463189 -0.000743809592 28 0.000348516077 -0.004862209708 0.000340476437 29 0.003201514912 -0.003751045538 0.000552333008 30 -0.003165471548 0.004222637308 -0.000182030723 31 0.000332186517 0.000044377301 -0.000004698326 32 0.000685455115 -0.001318830755 0.000083295044 33 -0.000906586384 0.001290858978 -0.000311014657 *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:34:20 2023 Module time: user time = 57.26 seconds = 0.95 minutes system time = 0.54 seconds = 0.01 minutes total time = 58 seconds = 0.97 minutes Total time: user time = 7352.15 seconds = 122.54 minutes system time = 46.95 seconds = 0.78 minutes total time = 7411 seconds = 123.52 minutes ----------------------------------------- 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 -4.15019043 -0.23920091 0.08149627 6.000000 12.000000 -6.79005581 -0.06134327 0.05791870 6.000000 12.000000 -6.34833552 4.58736128 0.12133615 6.000000 12.000000 -7.95350165 2.31547028 0.08309402 6.000000 12.000000 -3.77031967 4.30369169 0.07472125 1.000000 1.007825 -12.14925503 1.93895430 0.07013116 1.000000 1.007825 -12.15286297 7.00198982 0.25971795 7.000000 14.003074 -2.85639640 -2.45033180 0.17699654 7.000000 14.003074 -2.72490347 1.94656076 0.06190440 1.000000 1.007825 -7.40222918 8.70731233 0.26269871 6.000000 12.000000 -10.46502365 5.83176708 0.19056612 1.000000 1.007825 -2.42421867 5.85502485 0.03897283 1.000000 1.007825 -7.89054630 -1.80198523 0.04376515 6.000000 12.000000 -10.49163320 3.15074876 0.10748957 6.000000 12.000000 -7.99021190 6.74137805 0.19397923 1.000000 1.007825 -0.78093525 1.81532195 -0.01388890 1.000000 1.007825 -3.84089892 -4.07587930 -0.00563254 1.000000 1.007825 -0.90810579 -2.45729447 -0.10265329 6.000000 12.000000 3.89991591 0.05778744 -0.29776179 6.000000 12.000000 6.69059931 0.06367385 -0.27845879 6.000000 12.000000 6.48094260 -4.51195104 -0.01918056 6.000000 12.000000 7.94480501 -2.17624764 -0.12732624 6.000000 12.000000 3.81044139 -4.35986176 -0.07151181 1.000000 1.007825 2.68376616 -6.09346576 0.04746189 1.000000 1.007825 7.62198691 1.90770784 -0.35052032 8.000000 15.994915 2.70769449 2.07894961 -0.34917933 7.000000 14.003074 2.55570360 -2.22742364 -0.22604183 6.000000 12.000000 10.60919925 -2.91992104 -0.01950105 6.000000 12.000000 8.16206948 -6.52535747 0.14852910 6.000000 12.000000 10.70019169 -5.50570096 0.14625721 1.000000 1.007825 12.21258416 -1.63033339 -0.06122923 1.000000 1.007825 12.40915641 -6.65563139 0.25841381 1.000000 1.007825 7.65203809 -8.51542488 0.25254501 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.150190 -2.196186 Y(1) = -0.239201 -0.126580 Z(1) = 0.081496 0.043126 X(2) = -6.790056 -3.593143 Y(2) = -0.061343 -0.032461 Z(2) = 0.057919 0.030649 X(3) = -6.348336 -3.359394 Y(3) = 4.587361 2.427527 Z(3) = 0.121336 0.064208 X(4) = -7.953502 -4.208812 Y(4) = 2.315470 1.225294 Z(4) = 0.083094 0.043971 X(5) = -3.770320 -1.995167 Y(5) = 4.303692 2.277416 Z(5) = 0.074721 0.039541 X(6) = -12.149255 -6.429109 Y(6) = 1.938954 1.026050 Z(6) = 0.070131 0.037112 X(7) = -12.152863 -6.431018 Y(7) = 7.001990 3.705293 Z(7) = 0.259718 0.137437 X(8) = -2.856396 -1.511540 Y(8) = -2.450332 -1.296660 Z(8) = 0.176997 0.093663 X(9) = -2.724903 -1.441957 Y(9) = 1.946561 1.030076 Z(9) = 0.061904 0.032758 X(10) = -7.402229 -3.917091 Y(10) = 8.707312 4.607711 Z(10) = 0.262699 0.139014 X(11) = -10.465024 -5.537852 Y(11) = 5.831767 3.086038 Z(11) = 0.190566 0.100843 X(12) = -2.424219 -1.282841 Y(12) = 5.855025 3.098346 Z(12) = 0.038973 0.020624 X(13) = -7.890546 -4.175497 Y(13) = -1.801985 -0.953570 Z(13) = 0.043765 0.023160 X(14) = -10.491633 -5.551933 Y(14) = 3.150749 1.667304 Z(14) = 0.107490 0.056881 X(15) = -7.990212 -4.228238 Y(15) = 6.741378 3.567384 Z(15) = 0.193979 0.102649 X(16) = -0.780935 -0.413253 Y(16) = 1.815322 0.960627 Z(16) = -0.013889 -0.007350 X(17) = -3.840899 -2.032516 Y(17) = -4.075879 -2.156862 Z(17) = -0.005633 -0.002981 X(18) = -0.908106 -0.480549 Y(18) = -2.457294 -1.300344 Z(18) = -0.102653 -0.054322 X(19) = 3.899916 2.063747 Y(19) = 0.057787 0.030580 Z(19) = -0.297762 -0.157569 X(20) = 6.690599 3.540513 Y(20) = 0.063674 0.033695 Z(20) = -0.278459 -0.147354 X(21) = 6.480943 3.429567 Y(21) = -4.511951 -2.387622 Z(21) = -0.019181 -0.010150 X(22) = 7.944805 4.204210 Y(22) = -2.176248 -1.151621 Z(22) = -0.127326 -0.067378 X(23) = 3.810441 2.016399 Y(23) = -4.359862 -2.307139 Z(23) = -0.071512 -0.037842 X(24) = 2.683766 1.420188 Y(24) = -6.093466 -3.224523 Z(24) = 0.047462 0.025116 X(25) = 7.621987 4.033382 Y(25) = 1.907708 1.009516 Z(25) = -0.350520 -0.185487 X(26) = 2.707694 1.432850 Y(26) = 2.078950 1.100133 Z(26) = -0.349179 -0.184778 X(27) = 2.555704 1.352420 Y(27) = -2.227424 -1.178702 Z(27) = -0.226042 -0.119616 X(28) = 10.609199 5.614146 Y(28) = -2.919921 -1.545156 Z(28) = -0.019501 -0.010320 X(29) = 8.162069 4.319181 Y(29) = -6.525357 -3.453070 Z(29) = 0.148529 0.078598 X(30) = 10.700192 5.662298 Y(30) = -5.505701 -2.913491 Z(30) = 0.146257 0.077396 X(31) = 12.212584 6.462621 Y(31) = -1.630333 -0.862735 Z(31) = -0.061229 -0.032401 X(32) = 12.409156 6.566643 Y(32) = -6.655631 -3.522008 Z(32) = 0.258414 0.136747 X(33) = 7.652038 4.049284 Y(33) = -8.515425 -4.506169 Z(33) = 0.252545 0.133641 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.19619 0.00470 -0.00606 -2.20225 Y(1) -0.12658 0.04339 0.00910 -0.11748 Z(1) 0.04313 -0.00379 -0.00265 0.04048 X(2) -3.59314 -0.00344 -0.00442 -3.59756 Y(2) -0.03246 0.00296 -0.00035 -0.03282 Z(2) 0.03065 0.00139 0.00282 0.03347 X(3) -3.35939 -0.00961 -0.00712 -3.36652 Y(3) 2.42753 0.01560 0.00111 2.42864 Z(3) 0.06421 0.00096 0.00121 0.06541 X(4) -4.20881 0.00565 -0.00036 -4.20917 Y(4) 1.22529 0.01678 0.00088 1.22618 Z(4) 0.04397 0.00131 0.00254 0.04652 X(5) -1.99517 -0.02382 -0.00703 -2.00220 Y(5) 2.27742 -0.02665 0.00110 2.27851 Z(5) 0.03954 0.00158 0.00260 0.04214 X(6) -6.42911 -0.01349 -0.00969 -6.43880 Y(6) 1.02605 -0.00136 0.00426 1.03031 Z(6) 0.03711 0.00354 0.00345 0.04056 X(7) -6.43102 -0.01394 -0.00283 -6.43385 Y(7) 3.70529 0.01558 0.00758 3.71287 Z(7) 0.13744 -0.00314 -0.00630 0.13113 X(8) -1.51154 0.05064 -0.00375 -1.51529 Y(8) -1.29666 -0.01210 -0.00172 -1.29838 Z(8) 0.09366 -0.00510 -0.00530 0.08836 X(9) -1.44196 -0.02824 -0.00767 -1.44963 Y(9) 1.03008 -0.02288 -0.00355 1.02653 Z(9) 0.03276 -0.00051 -0.00161 0.03115 X(10) -3.91709 0.00286 0.00124 -3.91585 Y(10) 4.60771 0.01187 0.00733 4.61504 Z(10) 0.13901 -0.00215 -0.00535 0.13366 X(11) -5.53785 -0.01330 -0.00689 -5.54475 Y(11) 3.08604 -0.02625 0.00166 3.08770 Z(11) 0.10084 -0.00066 -0.00064 0.10021 X(12) -1.28284 0.01141 -0.00498 -1.28782 Y(12) 3.09835 0.01643 -0.00219 3.09616 Z(12) 0.02062 0.00305 0.00304 0.02366 X(13) -4.17550 -0.00823 -0.00922 -4.18472 Y(13) -0.95357 -0.01060 0.00197 -0.95160 Z(13) 0.02316 0.00186 0.00498 0.02814 X(14) -5.55193 0.02794 -0.00229 -5.55423 Y(14) 1.66730 -0.00489 0.00318 1.67048 Z(14) 0.05688 0.00046 0.00259 0.05947 X(15) -4.22824 0.02572 0.00074 -4.22750 Y(15) 3.56738 -0.00561 0.00056 3.56794 Z(15) 0.10265 -0.00096 -0.00084 0.10181 X(16) -0.41325 0.01923 -0.00638 -0.41964 Y(16) 0.96063 0.00073 -0.00288 0.95775 Z(16) -0.00735 -0.00566 -0.00370 -0.01105 X(17) -2.03252 -0.00390 -0.00547 -2.03799 Y(17) -2.15686 0.00518 -0.00015 -2.15702 Z(17) -0.00298 -0.00644 -0.01106 -0.01405 X(18) -0.48055 -0.03313 -0.00720 -0.48775 Y(18) -1.30034 0.00037 0.00142 -1.29892 Z(18) -0.05432 0.01050 0.00867 -0.04566 X(19) 2.06375 0.00102 0.00633 2.07008 Y(19) 0.03058 0.00452 -0.00333 0.02725 Z(19) -0.15757 0.00070 0.00195 -0.15562 X(20) 3.54051 -0.00276 0.00395 3.54447 Y(20) 0.03369 0.01921 -0.00184 0.03186 Z(20) -0.14735 0.00422 0.00149 -0.14587 X(21) 3.42957 0.00729 0.00930 3.43886 Y(21) -2.38762 -0.01788 -0.00567 -2.39330 Z(21) -0.01015 0.00353 0.00135 -0.00880 X(22) 4.20421 0.01306 0.00161 4.20582 Y(22) -1.15162 -0.03511 -0.00394 -1.15556 Z(22) -0.06738 -0.00134 0.00117 -0.06620 X(23) 2.01640 0.02542 0.00959 2.02599 Y(23) -2.30714 -0.01279 -0.00116 -2.30830 Z(23) -0.03784 0.00187 -0.00086 -0.03870 X(24) 1.42019 -0.00566 0.00616 1.42635 Y(24) -3.22452 -0.01383 -0.01003 -3.23455 Z(24) 0.02512 -0.00603 -0.00552 0.01959 X(25) 4.03338 -0.00774 0.00138 4.03476 Y(25) 1.00952 -0.00956 -0.00274 1.00677 Z(25) -0.18549 -0.00170 -0.00149 -0.18697 X(26) 1.43285 -0.00495 0.00234 1.43519 Y(26) 1.10013 -0.00108 -0.00332 1.09681 Z(26) -0.18478 0.00049 0.00046 -0.18432 X(27) 1.35242 -0.01729 0.00037 1.35279 Y(27) -1.17870 0.01154 -0.00226 -1.18096 Z(27) -0.11962 0.00613 0.00390 -0.11571 X(28) 5.61415 -0.00287 0.00977 5.62392 Y(28) -1.54516 0.04006 0.00258 -1.54258 Z(28) -0.01032 -0.00281 -0.00007 -0.01039 X(29) 4.31918 -0.02638 0.00133 4.32052 Y(29) -3.45307 0.03090 0.00256 -3.45051 Z(29) 0.07860 -0.00455 0.00010 0.07870 X(30) 5.66230 0.02608 0.01234 5.67464 Y(30) -2.91349 -0.03479 0.00100 -2.91249 Z(30) 0.07740 0.00150 -0.00199 0.07541 X(31) 6.46262 -0.00274 0.00556 6.46818 Y(31) -0.86274 -0.00037 -0.00107 -0.86381 Z(31) -0.03240 0.00004 0.00000 -0.03240 X(32) 6.56664 -0.00565 0.00686 6.57350 Y(32) -3.52201 0.01087 -0.00095 -3.52295 Z(32) 0.13675 -0.00069 -0.00261 0.13414 X(33) 4.04928 0.00747 0.00628 4.05556 Y(33) -4.50617 -0.01064 -0.00438 -4.51055 Z(33) 0.13364 0.00256 0.00100 0.13464 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 26 -856.99791801 -1.15e-04 6.15e-03 1.84e-03 o 2.33e-02 8.94e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2022475600 -0.1174791109 0.0404785760 C -3.5975585567 -0.0328163218 0.0334727270 C -3.3665179875 2.4286353814 0.0654137166 C -4.2091685217 1.2261771115 0.0465161204 C -2.0022005761 2.2785121575 0.0421386045 H -6.4387964950 1.0303142842 0.0405646215 H -6.4338523703 3.7128739630 0.1311324611 N -1.5152912532 -1.2983761690 0.0883591206 N -1.4496312074 1.0265273165 0.0311487644 H -3.9158470210 4.6150394737 0.1336624592 C -5.5447450052 3.0876961163 0.1002050074 H -1.2878212497 3.0961601464 0.0236589417 H -4.1847170479 -0.9515983756 0.0281398379 C -5.5542256628 1.6704809253 0.0594660596 C -4.2275022252 3.5679391440 0.1018102206 H -0.4196374212 0.9577503058 -0.0110540054 H -2.0379897581 -2.1570155217 -0.0140454605 H -0.4877452215 -1.2989241383 -0.0456560964 C 2.0700750603 0.0272506972 -0.1556216430 C 3.5444676263 0.0318597003 -0.1458675685 C 3.4388641202 -2.3932957044 -0.0088008355 C 4.2058167850 -1.1555623005 -0.0662038313 C 2.0259862823 -2.3082953183 -0.0387045609 H 1.4263510102 -3.2345518207 0.0195916380 H 4.0347581712 1.0067741368 -0.1869728535 O 1.4351895454 1.0968137661 -0.1843224950 N 1.3527946244 -1.1809602485 -0.1157131979 C 5.6239196922 -1.5425753505 -0.0103911756 C 4.3205156245 -3.4505139675 0.0786975610 C 5.6746369800 -2.9124890297 0.0754062647 H 6.4681813980 -0.8638092058 -0.0324000441 H 6.5735028493 -3.5229548028 0.1341396496 H 4.0555620097 -4.5105465838 0.1346364553 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.202679361550 -0.117208716807 0.040177266696 C -3.597990358238 -0.032545927647 0.033171417746 C -3.366949789076 2.428905775494 0.065112407365 C -4.209600323302 1.226447505676 0.046214811107 C -2.002632377694 2.278782551637 0.041837295234 H -6.439228296611 1.030584678323 0.040263312256 H -6.434284171882 3.713144357100 0.130831151827 N -1.515723054801 -1.298105774843 0.088057811329 N -1.450063008969 1.026797710627 0.030847455176 H -3.916278822545 4.615309867817 0.133361149888 C -5.545176806732 3.087966510390 0.099903698164 H -1.288253051241 3.096430540496 0.023357632402 H -4.185148849414 -0.951327981450 0.027838528612 C -5.554657464374 1.670751319460 0.059164750373 C -4.227934026729 3.568209538096 0.101508911321 H -0.420069222756 0.958020699948 -0.011355314677 H -2.038421559686 -2.156745127553 -0.014346769797 H -0.488177023053 -1.298653744184 -0.045957405695 C 2.069643258743 0.027521091329 -0.155922952265 C 3.544035824708 0.032130094422 -0.146168877732 C 3.438432318648 -2.393025310286 -0.009102144752 C 4.205384983418 -1.155291906321 -0.066505140518 C 2.025554480722 -2.308024924134 -0.039005870192 H 1.425919208625 -3.234281426524 0.019290328746 H 4.034326369647 1.007044530918 -0.187274162801 O 1.434757743845 1.097084160203 -0.184623804283 N 1.352362822866 -1.180689854374 -0.116014507128 C 5.623487890656 -1.542304956407 -0.010692484899 C 4.320083822954 -3.450243573327 0.078396251759 C 5.674205178486 -2.912218635532 0.075104955443 H 6.467749596449 -0.863538811692 -0.032701353395 H 6.573071047690 -3.522684408616 0.133838340292 H 4.055130208150 -4.510276189634 0.134335145989 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:34:21 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.202679361550 -0.117208716807 0.040177266696 12.000000000000 C -3.597990358238 -0.032545927647 0.033171417746 12.000000000000 C -3.366949789076 2.428905775494 0.065112407365 12.000000000000 C -4.209600323302 1.226447505676 0.046214811107 12.000000000000 C -2.002632377694 2.278782551637 0.041837295234 12.000000000000 H -6.439228296611 1.030584678323 0.040263312256 1.007825032230 H -6.434284171882 3.713144357100 0.130831151827 1.007825032230 N -1.515723054801 -1.298105774843 0.088057811329 14.003074004430 N -1.450063008969 1.026797710627 0.030847455176 14.003074004430 H -3.916278822545 4.615309867817 0.133361149888 1.007825032230 C -5.545176806732 3.087966510390 0.099903698164 12.000000000000 H -1.288253051241 3.096430540496 0.023357632402 1.007825032230 H -4.185148849414 -0.951327981450 0.027838528612 1.007825032230 C -5.554657464374 1.670751319460 0.059164750373 12.000000000000 C -4.227934026729 3.568209538096 0.101508911321 12.000000000000 H -0.420069222756 0.958020699948 -0.011355314677 1.007825032230 H -2.038421559686 -2.156745127553 -0.014346769797 1.007825032230 H -0.488177023053 -1.298653744184 -0.045957405695 1.007825032230 C 2.069643258743 0.027521091329 -0.155922952265 12.000000000000 C 3.544035824708 0.032130094422 -0.146168877732 12.000000000000 C 3.438432318648 -2.393025310286 -0.009102144752 12.000000000000 C 4.205384983418 -1.155291906321 -0.066505140518 12.000000000000 C 2.025554480722 -2.308024924134 -0.039005870192 12.000000000000 H 1.425919208625 -3.234281426524 0.019290328746 1.007825032230 H 4.034326369647 1.007044530918 -0.187274162801 1.007825032230 O 1.434757743845 1.097084160203 -0.184623804283 15.994914619570 N 1.352362822866 -1.180689854374 -0.116014507128 14.003074004430 C 5.623487890656 -1.542304956407 -0.010692484899 12.000000000000 C 4.320083822954 -3.450243573327 0.078396251759 12.000000000000 C 5.674205178486 -2.912218635532 0.075104955443 12.000000000000 H 6.467749596449 -0.863538811692 -0.032701353395 1.007825032230 H 6.573071047690 -3.522684408616 0.133838340292 1.007825032230 H 4.055130208150 -4.510276189634 0.134335145989 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04712 B = 0.00400 C = 0.00369 [cm^-1] Rotational constants: A = 1412.65766 B = 119.76789 C = 110.47633 [MHz] Nuclear repulsion = 1327.765563787425890 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682228 Total Blocks = 5018 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.038 GiB; user supplied 45.801 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46900 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.8601 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.093 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1627690674E-04. Reciprocal condition number of the overlap matrix is 6.9327913453E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.98885686614130 -8.56989e+02 2.02706e-04 @DF-RKS iter 1: -856.99719554216824 -8.33868e-03 7.74292e-05 DIIS @DF-RKS iter 2: -856.79626518467455 2.00930e-01 1.17942e-03 DIIS/ADIIS @DF-RKS iter 3: -856.99620607619931 -1.99941e-01 1.22990e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99774436882149 -1.53829e-03 2.28586e-05 DIIS @DF-RKS iter 5: -856.99770372893215 4.06399e-05 2.47939e-05 DIIS @DF-RKS iter 6: -856.99776560467353 -6.18757e-05 1.15489e-05 DIIS @DF-RKS iter 7: -856.99777867272712 -1.30681e-05 6.53288e-06 DIIS @DF-RKS iter 8: -856.99778520103609 -6.52831e-06 9.30915e-07 DIIS @DF-RKS iter 9: -856.99778491329153 2.87745e-07 1.63371e-06 DIIS @DF-RKS iter 10: -856.99778518181915 -2.68528e-07 9.24091e-07 DIIS @DF-RKS iter 11: -856.99778529555738 -1.13738e-07 3.44994e-07 DIIS @DF-RKS iter 12: -856.99778531246898 -1.69116e-08 9.22410e-08 DIIS @DF-RKS iter 13: -856.99778531356822 -1.09924e-09 3.95830e-08 DIIS @DF-RKS iter 14: -856.99778531380286 -2.34650e-10 7.01568e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000098690 ; deviation = 9.869e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135940 2A -14.381941 3A -14.339919 4A -14.338646 5A -10.297669 6A -10.273660 7A -10.256804 8A -10.235780 9A -10.222764 10A -10.220583 11A -10.219866 12A -10.211073 13A -10.209708 14A -10.202344 15A -10.185855 16A -10.184029 17A -10.176978 18A -10.169847 19A -10.163973 20A -10.159262 21A -1.046719 22A -0.992860 23A -0.940768 24A -0.902074 25A -0.884238 26A -0.850514 27A -0.789513 28A -0.768133 29A -0.751213 30A -0.739459 31A -0.693641 32A -0.679218 33A -0.645129 34A -0.636109 35A -0.604257 36A -0.592157 37A -0.570149 38A -0.565163 39A -0.542056 40A -0.537504 41A -0.512858 42A -0.496534 43A -0.493977 44A -0.478494 45A -0.474285 46A -0.456333 47A -0.447626 48A -0.440750 49A -0.437581 50A -0.435872 51A -0.431373 52A -0.407783 53A -0.401721 54A -0.387583 55A -0.384126 56A -0.370267 57A -0.368953 58A -0.360802 59A -0.351309 60A -0.335506 61A -0.331918 62A -0.318714 63A -0.297732 64A -0.279959 65A -0.269839 66A -0.249634 67A -0.239626 68A -0.215504 69A -0.153370 Virtual: 70A -0.139205 71A -0.036839 72A -0.027012 73A 0.024083 74A 0.031909 75A 0.053430 76A 0.057979 77A 0.069792 78A 0.079533 79A 0.086218 80A 0.089259 81A 0.097924 82A 0.101331 83A 0.106459 84A 0.116589 85A 0.119612 86A 0.134640 87A 0.145720 88A 0.149614 89A 0.159985 90A 0.164799 91A 0.167449 92A 0.198958 93A 0.204004 94A 0.220066 95A 0.236201 96A 0.250417 97A 0.252617 98A 0.270679 99A 0.279558 100A 0.286474 101A 0.295524 102A 0.306553 103A 0.320300 104A 0.321574 105A 0.344946 106A 0.371344 107A 0.383571 108A 0.388819 109A 0.391503 110A 0.404943 111A 0.411546 112A 0.418140 113A 0.423403 114A 0.429981 115A 0.441292 116A 0.453826 117A 0.459645 118A 0.472095 119A 0.472731 120A 0.476875 121A 0.482275 122A 0.483744 123A 0.487549 124A 0.494643 125A 0.502318 126A 0.504758 127A 0.510347 128A 0.510578 129A 0.512941 130A 0.518302 131A 0.522432 132A 0.538962 133A 0.542009 134A 0.549876 135A 0.551427 136A 0.562845 137A 0.565110 138A 0.586447 139A 0.588246 140A 0.594699 141A 0.599758 142A 0.607764 143A 0.613920 144A 0.618204 145A 0.622999 146A 0.630494 147A 0.643858 148A 0.653743 149A 0.662177 150A 0.676390 151A 0.679942 152A 0.682605 153A 0.692326 154A 0.698593 155A 0.704520 156A 0.706299 157A 0.717065 158A 0.721266 159A 0.723315 160A 0.734834 161A 0.759402 162A 0.771033 163A 0.806653 164A 0.813070 165A 0.817703 166A 0.832834 167A 0.836579 168A 0.845567 169A 0.856871 170A 0.864224 171A 0.877263 172A 0.881759 173A 0.891739 174A 0.897293 175A 0.913189 176A 0.919569 177A 0.923602 178A 0.927269 179A 0.945742 180A 0.953736 181A 0.961983 182A 0.964287 183A 0.991497 184A 0.995276 185A 1.000192 186A 1.010642 187A 1.017935 188A 1.019157 189A 1.031509 190A 1.033633 191A 1.036721 192A 1.040044 193A 1.048629 194A 1.054228 195A 1.057608 196A 1.065493 197A 1.078412 198A 1.104987 199A 1.108134 200A 1.110772 201A 1.128667 202A 1.153403 203A 1.159976 204A 1.169434 205A 1.180642 206A 1.185375 207A 1.193605 208A 1.203098 209A 1.223328 210A 1.243241 211A 1.255485 212A 1.288802 213A 1.296859 214A 1.314658 215A 1.324580 216A 1.349048 217A 1.362859 218A 1.378828 219A 1.390343 220A 1.400557 221A 1.417668 222A 1.423812 223A 1.434763 224A 1.444079 225A 1.449479 226A 1.471382 227A 1.471900 228A 1.494934 229A 1.498566 230A 1.508514 231A 1.512117 232A 1.524842 233A 1.525906 234A 1.541676 235A 1.542110 236A 1.550330 237A 1.557095 238A 1.557848 239A 1.570555 240A 1.589679 241A 1.598076 242A 1.612370 243A 1.614047 244A 1.624175 245A 1.632320 246A 1.636657 247A 1.638038 248A 1.659528 249A 1.673898 250A 1.678968 251A 1.683640 252A 1.687769 253A 1.690986 254A 1.696433 255A 1.699803 256A 1.705333 257A 1.740643 258A 1.742520 259A 1.744944 260A 1.747176 261A 1.770350 262A 1.782385 263A 1.784894 264A 1.799441 265A 1.801345 266A 1.803330 267A 1.819043 268A 1.823158 269A 1.827598 270A 1.856577 271A 1.870859 272A 1.871949 273A 1.879127 274A 1.882566 275A 1.900600 276A 1.907549 277A 1.923496 278A 1.939229 279A 1.959483 280A 1.975926 281A 2.013439 282A 2.024222 283A 2.036531 284A 2.046162 285A 2.057012 286A 2.059049 287A 2.067544 288A 2.081044 289A 2.089930 290A 2.101078 291A 2.123727 292A 2.135426 293A 2.136920 294A 2.150027 295A 2.162791 296A 2.169901 297A 2.179094 298A 2.190630 299A 2.205883 300A 2.216789 301A 2.244423 302A 2.247806 303A 2.255711 304A 2.276684 305A 2.285931 306A 2.329551 307A 2.361624 308A 2.384736 309A 2.396379 310A 2.419681 311A 2.435603 312A 2.438183 313A 2.449960 314A 2.463803 315A 2.471784 316A 2.480563 317A 2.490309 318A 2.504868 319A 2.505918 320A 2.532033 321A 2.547990 322A 2.605024 323A 2.608262 324A 2.624278 325A 2.662428 326A 2.682905 327A 2.704053 328A 2.713657 329A 2.771176 330A 2.803702 331A 2.811759 332A 2.828093 333A 2.859828 334A 2.934963 335A 2.961590 336A 3.001721 337A 3.009513 338A 3.042271 339A 3.214853 340A 3.260217 341A 3.286613 342A 3.344158 343A 3.397604 344A 3.499719 345A 3.548431 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99778531380286 => Energetics <= Nuclear Repulsion Energy = 1327.7655637874258900 One-Electron Energy = -3796.8379658318726797 Two-Electron Energy = 1710.0047497900447979 DFT Exchange-Correlation Energy = -97.9301330594008590 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9977853138028649 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 : 3.9964072 -2.4761493 1.5202578 Dipole Y : 0.3358508 -1.9751088 -1.6392580 Dipole Z : -0.3454539 0.3286068 -0.0168471 Magnitude : 2.2357626 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:37:22 2023 Module time: user time = 180.43 seconds = 3.01 minutes system time = 0.92 seconds = 0.02 minutes total time = 181 seconds = 3.02 minutes Total time: user time = 7532.82 seconds = 125.55 minutes system time = 47.87 seconds = 0.80 minutes total time = 7593 seconds = 126.55 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:37:22 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.202679361550 -0.117208716807 0.040177266696 12.000000000000 C -3.597990358238 -0.032545927647 0.033171417746 12.000000000000 C -3.366949789076 2.428905775494 0.065112407365 12.000000000000 C -4.209600323302 1.226447505676 0.046214811107 12.000000000000 C -2.002632377694 2.278782551637 0.041837295234 12.000000000000 H -6.439228296611 1.030584678323 0.040263312256 1.007825032230 H -6.434284171882 3.713144357100 0.130831151827 1.007825032230 N -1.515723054801 -1.298105774843 0.088057811329 14.003074004430 N -1.450063008969 1.026797710627 0.030847455176 14.003074004430 H -3.916278822545 4.615309867817 0.133361149888 1.007825032230 C -5.545176806732 3.087966510390 0.099903698164 12.000000000000 H -1.288253051241 3.096430540496 0.023357632402 1.007825032230 H -4.185148849414 -0.951327981450 0.027838528612 1.007825032230 C -5.554657464374 1.670751319460 0.059164750373 12.000000000000 C -4.227934026729 3.568209538096 0.101508911321 12.000000000000 H -0.420069222756 0.958020699948 -0.011355314677 1.007825032230 H -2.038421559686 -2.156745127553 -0.014346769797 1.007825032230 H -0.488177023053 -1.298653744184 -0.045957405695 1.007825032230 C 2.069643258743 0.027521091329 -0.155922952265 12.000000000000 C 3.544035824708 0.032130094422 -0.146168877732 12.000000000000 C 3.438432318648 -2.393025310286 -0.009102144752 12.000000000000 C 4.205384983418 -1.155291906321 -0.066505140518 12.000000000000 C 2.025554480722 -2.308024924134 -0.039005870192 12.000000000000 H 1.425919208625 -3.234281426524 0.019290328746 1.007825032230 H 4.034326369647 1.007044530918 -0.187274162801 1.007825032230 O 1.434757743845 1.097084160203 -0.184623804283 15.994914619570 N 1.352362822866 -1.180689854374 -0.116014507128 14.003074004430 C 5.623487890656 -1.542304956407 -0.010692484899 12.000000000000 C 4.320083822954 -3.450243573327 0.078396251759 12.000000000000 C 5.674205178486 -2.912218635532 0.075104955443 12.000000000000 H 6.467749596449 -0.863538811692 -0.032701353395 1.007825032230 H 6.573071047690 -3.522684408616 0.133838340292 1.007825032230 H 4.055130208150 -4.510276189634 0.134335145989 1.007825032230 Nuclear repulsion = 1327.765563787425890 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682228 Total Blocks = 5018 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002821779251 0.011207102603 -0.000187646813 2 0.001965670938 -0.002462900630 0.000067810189 3 -0.003641751262 -0.001540355650 -0.000237958234 4 0.004760399264 -0.001852072383 -0.000160940064 5 0.001272305063 0.005849976152 0.000214775336 6 -0.001614243766 -0.001382517138 -0.000457860498 7 0.001978882954 -0.001340389660 0.000242738934 8 0.000523932495 -0.005380625029 0.000021543397 9 0.000422010309 -0.006846119763 0.000096231226 10 0.000578327371 0.003010156530 0.000326606961 11 -0.004552455993 0.001365218456 0.000227256802 12 -0.001726367029 -0.002587990808 -0.000396848854 13 0.000036830977 0.000994382835 -0.000228086731 14 0.000220717534 0.003482972755 0.000036770237 15 0.002590465549 -0.004306406941 -0.000044110701 16 -0.001409266486 0.000066227735 0.000557471399 17 0.000116491756 -0.000948343033 0.000818016148 18 0.001501995298 0.000664683533 -0.000331657555 19 0.004406002117 -0.003110654549 -0.000216681113 20 0.000738539512 0.000409395406 -0.000405248861 21 0.005238865028 -0.005232821113 0.000302708351 22 -0.007316218230 0.001224741501 0.000091062631 23 0.005344364583 0.004919384144 -0.000686587515 24 -0.002368127691 -0.003105291419 0.000879920521 25 0.000141548271 0.000335176399 0.000115676513 26 -0.001061010756 0.001890641539 -0.000129183593 27 -0.004099847527 0.002101425066 -0.000691687126 28 0.006203418516 0.000661608644 0.000297081160 29 -0.006804368315 0.005740986324 0.000001768199 30 0.004094006489 0.001581844799 -0.000177599814 31 -0.002355650612 -0.002771911532 0.000117349298 32 -0.001257284959 -0.000140675684 -0.000012769591 33 -0.001281512618 -0.002447216188 -0.000068545403 *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:38:27 2023 Module time: user time = 63.64 seconds = 1.06 minutes system time = 0.58 seconds = 0.01 minutes total time = 65 seconds = 1.08 minutes Total time: user time = 7596.46 seconds = 126.61 minutes system time = 48.45 seconds = 0.81 minutes total time = 7658 seconds = 127.63 minutes ----------------------------------------- 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 -4.16246074 -0.22149237 0.07592403 6.000000 12.000000 -6.79921638 -0.06150289 0.06268489 6.000000 12.000000 -6.36261298 4.58996670 0.12304462 6.000000 12.000000 -7.95499171 2.31764989 0.08733334 6.000000 12.000000 -3.78442672 4.30627492 0.07906103 1.000000 1.007825 -12.16837794 1.94752279 0.07608663 1.000000 1.007825 -12.15903490 7.01682590 0.24723505 7.000000 14.003074 -2.86430146 -2.45306440 0.16640515 7.000000 14.003074 -2.74022195 1.94036646 0.05829324 1.000000 1.007825 -7.40069441 8.72167163 0.25201605 6.000000 12.000000 -10.47886548 5.83541099 0.18879063 1.000000 1.007825 -2.43444545 5.85140569 0.04413953 1.000000 1.007825 -7.90878512 -1.79774934 0.05260719 6.000000 12.000000 -10.49678133 3.15726242 0.11180517 6.000000 12.000000 -7.98963739 6.74293879 0.19182404 1.000000 1.007825 -0.79381578 1.81039675 -0.02145843 1.000000 1.007825 -3.85205848 -4.07565761 -0.02711147 1.000000 1.007825 -0.92252087 -2.45409991 -0.08684691 6.000000 12.000000 3.91105894 0.05200733 -0.29465168 6.000000 12.000000 6.69725709 0.06071708 -0.27621915 6.000000 12.000000 6.49769538 -4.52216245 -0.01720056 6.000000 12.000000 7.94702587 -2.18318530 -0.12567650 6.000000 12.000000 3.82774322 -4.36153500 -0.07371041 1.000000 1.007825 2.69459678 -6.11190611 0.03645344 1.000000 1.007825 7.62377194 1.90303836 -0.35389688 8.000000 15.994915 2.71129919 2.07318860 -0.34888843 7.000000 14.003074 2.55559536 -2.23118046 -0.21923565 6.000000 12.000000 10.62685198 -2.91453397 -0.02020587 6.000000 12.000000 8.16377526 -6.52001542 0.14814745 6.000000 12.000000 10.72269377 -5.50329564 0.14192780 1.000000 1.007825 12.22227539 -1.63185185 -0.06179660 1.000000 1.007825 12.42130408 -6.65690876 0.25291781 1.000000 1.007825 7.66308550 -8.52318675 0.25385663 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.162461 -2.202679 Y(1) = -0.221492 -0.117209 Z(1) = 0.075924 0.040177 X(2) = -6.799216 -3.597990 Y(2) = -0.061503 -0.032546 Z(2) = 0.062685 0.033171 X(3) = -6.362613 -3.366950 Y(3) = 4.589967 2.428906 Z(3) = 0.123045 0.065112 X(4) = -7.954992 -4.209600 Y(4) = 2.317650 1.226448 Z(4) = 0.087333 0.046215 X(5) = -3.784427 -2.002632 Y(5) = 4.306275 2.278783 Z(5) = 0.079061 0.041837 X(6) = -12.168378 -6.439228 Y(6) = 1.947523 1.030585 Z(6) = 0.076087 0.040263 X(7) = -12.159035 -6.434284 Y(7) = 7.016826 3.713144 Z(7) = 0.247235 0.130831 X(8) = -2.864301 -1.515723 Y(8) = -2.453064 -1.298106 Z(8) = 0.166405 0.088058 X(9) = -2.740222 -1.450063 Y(9) = 1.940366 1.026798 Z(9) = 0.058293 0.030847 X(10) = -7.400694 -3.916279 Y(10) = 8.721672 4.615310 Z(10) = 0.252016 0.133361 X(11) = -10.478865 -5.545177 Y(11) = 5.835411 3.087967 Z(11) = 0.188791 0.099904 X(12) = -2.434445 -1.288253 Y(12) = 5.851406 3.096431 Z(12) = 0.044140 0.023358 X(13) = -7.908785 -4.185149 Y(13) = -1.797749 -0.951328 Z(13) = 0.052607 0.027839 X(14) = -10.496781 -5.554657 Y(14) = 3.157262 1.670751 Z(14) = 0.111805 0.059165 X(15) = -7.989637 -4.227934 Y(15) = 6.742939 3.568210 Z(15) = 0.191824 0.101509 X(16) = -0.793816 -0.420069 Y(16) = 1.810397 0.958021 Z(16) = -0.021458 -0.011355 X(17) = -3.852058 -2.038422 Y(17) = -4.075658 -2.156745 Z(17) = -0.027111 -0.014347 X(18) = -0.922521 -0.488177 Y(18) = -2.454100 -1.298654 Z(18) = -0.086847 -0.045957 X(19) = 3.911059 2.069643 Y(19) = 0.052007 0.027521 Z(19) = -0.294652 -0.155923 X(20) = 6.697257 3.544036 Y(20) = 0.060717 0.032130 Z(20) = -0.276219 -0.146169 X(21) = 6.497695 3.438432 Y(21) = -4.522162 -2.393025 Z(21) = -0.017201 -0.009102 X(22) = 7.947026 4.205385 Y(22) = -2.183185 -1.155292 Z(22) = -0.125677 -0.066505 X(23) = 3.827743 2.025554 Y(23) = -4.361535 -2.308025 Z(23) = -0.073710 -0.039006 X(24) = 2.694597 1.425919 Y(24) = -6.111906 -3.234281 Z(24) = 0.036453 0.019290 X(25) = 7.623772 4.034326 Y(25) = 1.903038 1.007045 Z(25) = -0.353897 -0.187274 X(26) = 2.711299 1.434758 Y(26) = 2.073189 1.097084 Z(26) = -0.348888 -0.184624 X(27) = 2.555595 1.352363 Y(27) = -2.231180 -1.180690 Z(27) = -0.219236 -0.116015 X(28) = 10.626852 5.623488 Y(28) = -2.914534 -1.542305 Z(28) = -0.020206 -0.010692 X(29) = 8.163775 4.320084 Y(29) = -6.520015 -3.450244 Z(29) = 0.148147 0.078396 X(30) = 10.722694 5.674205 Y(30) = -5.503296 -2.912219 Z(30) = 0.141928 0.075105 X(31) = 12.222275 6.467750 Y(31) = -1.631852 -0.863539 Z(31) = -0.061797 -0.032701 X(32) = 12.421304 6.573071 Y(32) = -6.656909 -3.522684 Z(32) = 0.252918 0.133838 X(33) = 7.663085 4.055130 Y(33) = -8.523187 -4.510276 Z(33) = 0.253857 0.134335 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.20268 0.02325 0.00113 -2.20155 Y(1) -0.11721 -0.09233 -0.00079 -0.11799 Z(1) 0.04018 0.00155 -0.00090 0.03927 X(2) -3.59799 -0.01619 -0.00141 -3.59940 Y(2) -0.03255 0.02029 0.00084 -0.03171 Z(2) 0.03317 -0.00056 0.00028 0.03346 X(3) -3.36695 0.03000 -0.00042 -3.36737 Y(3) 2.42891 0.01269 0.00131 2.43021 Z(3) 0.06511 0.00196 0.00035 0.06547 X(4) -4.20960 -0.03922 -0.00013 -4.20973 Y(4) 1.22645 0.01526 0.00164 1.22809 Z(4) 0.04621 0.00133 0.00042 0.04663 X(5) -2.00263 -0.01048 -0.00180 -2.00443 Y(5) 2.27878 -0.04820 -0.00135 2.27743 Z(5) 0.04184 -0.00177 0.00043 0.04227 X(6) -6.43923 0.01330 -0.00023 -6.43946 Y(6) 1.03058 0.01139 0.00078 1.03136 Z(6) 0.04026 0.00377 0.00100 0.04127 X(7) -6.43428 -0.01630 -0.00187 -6.43615 Y(7) 3.71314 0.01104 0.00209 3.71524 Z(7) 0.13083 -0.00200 -0.00120 0.12963 X(8) -1.51572 -0.00432 0.00090 -1.51482 Y(8) -1.29811 0.04433 0.00221 -1.29590 Z(8) 0.08806 -0.00018 -0.00053 0.08752 X(9) -1.45006 -0.00348 -0.00019 -1.45025 Y(9) 1.02680 0.05640 0.00074 1.02754 Z(9) 0.03085 -0.00079 -0.00063 0.03022 X(10) -3.91628 -0.00476 0.00057 -3.91570 Y(10) 4.61531 -0.02480 0.00165 4.61696 Z(10) 0.13336 -0.00269 -0.00084 0.13252 X(11) -5.54518 0.03751 -0.00008 -5.54526 Y(11) 3.08797 -0.01125 -0.00249 3.08547 Z(11) 0.09990 -0.00187 -0.00014 0.09977 X(12) -1.28825 0.01422 0.00039 -1.28786 Y(12) 3.09643 0.02132 0.00071 3.09714 Z(12) 0.02336 0.00327 0.00099 0.02435 X(13) -4.18515 -0.00030 -0.00087 -4.18602 Y(13) -0.95133 -0.00819 -0.00073 -0.95205 Z(13) 0.02784 0.00188 0.00075 0.02859 X(14) -5.55466 -0.00182 0.00148 -5.55317 Y(14) 1.67075 -0.02870 -0.00255 1.66820 Z(14) 0.05916 -0.00030 0.00030 0.05947 X(15) -4.22793 -0.02134 0.00070 -4.22724 Y(15) 3.56821 0.03548 0.00051 3.56872 Z(15) 0.10151 0.00036 -0.00012 0.10139 X(16) -0.42007 0.01161 0.00135 -0.41871 Y(16) 0.95802 -0.00055 -0.00008 0.95794 Z(16) -0.01136 -0.00459 -0.00162 -0.01298 X(17) -2.03842 -0.00096 -0.00042 -2.03884 Y(17) -2.15675 0.00781 0.00085 -2.15590 Z(17) -0.01435 -0.00674 -0.00228 -0.01662 X(18) -0.48818 -0.01237 -0.00115 -0.48932 Y(18) -1.29865 -0.00548 0.00003 -1.29863 Z(18) -0.04596 0.00273 0.00253 -0.04342 X(19) 2.06964 -0.03630 -0.00202 2.06762 Y(19) 0.02752 0.02563 -0.00023 0.02730 Z(19) -0.15592 0.00179 0.00073 -0.15519 X(20) 3.54404 -0.00608 0.00084 3.54488 Y(20) 0.03213 -0.00337 -0.00023 0.03190 Z(20) -0.14617 0.00334 0.00079 -0.14538 X(21) 3.43843 -0.04316 -0.00113 3.43731 Y(21) -2.39303 0.04311 0.00010 -2.39293 Z(21) -0.00910 -0.00249 0.00019 -0.00891 X(22) 4.20538 0.06028 0.00186 4.20724 Y(22) -1.15529 -0.01009 -0.00244 -1.15774 Z(22) -0.06651 -0.00075 -0.00010 -0.06660 X(23) 2.02555 -0.04403 -0.00111 2.02444 Y(23) -2.30802 -0.04053 -0.00229 -2.31031 Z(23) -0.03901 0.00566 0.00031 -0.03870 X(24) 1.42592 0.01951 0.00088 1.42680 Y(24) -3.23428 0.02558 -0.00097 -3.23525 Z(24) 0.01929 -0.00725 -0.00211 0.01718 X(25) 4.03433 -0.00117 -0.00154 4.03279 Y(25) 1.00704 -0.00276 -0.00087 1.00618 Z(25) -0.18727 -0.00095 -0.00045 -0.18773 X(26) 1.43476 0.00874 -0.00134 1.43342 Y(26) 1.09708 -0.01558 0.00037 1.09746 Z(26) -0.18462 0.00106 0.00008 -0.18455 X(27) 1.35236 0.03378 0.00029 1.35265 Y(27) -1.18069 -0.01731 -0.00191 -1.18260 Z(27) -0.11601 0.00570 0.00167 -0.11434 X(28) 5.62349 -0.05111 -0.00207 5.62141 Y(28) -1.54230 -0.00545 -0.00058 -1.54289 Z(28) -0.01069 -0.00245 -0.00013 -0.01083 X(29) 4.32008 0.05606 0.00168 4.32177 Y(29) -3.45024 -0.04730 -0.00109 -3.45133 Z(29) 0.07840 -0.00001 -0.00020 0.07819 X(30) 5.67421 -0.03373 -0.00076 5.67345 Y(30) -2.91222 -0.01303 0.00085 -2.91137 Z(30) 0.07510 0.00146 -0.00038 0.07473 X(31) 6.46775 0.01941 0.00091 6.46866 Y(31) -0.86354 0.02284 0.00250 -0.86104 Z(31) -0.03270 -0.00097 -0.00020 -0.03290 X(32) 6.57307 0.01036 0.00139 6.57446 Y(32) -3.52268 0.00116 0.00062 -3.52206 Z(32) 0.13384 0.00011 -0.00020 0.13364 X(33) 4.05513 0.01056 0.00157 4.05670 Y(33) -4.51028 0.02016 0.00016 -4.51012 Z(33) 0.13434 0.00056 0.00054 0.13488 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 27 -856.99778531 1.33e-04 1.12e-02 2.83e-03 o 4.83e-03 2.24e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2015479623 -0.1179941890 0.0392736114 C -3.5994023661 -0.0317073343 0.0334550566 C -3.3673723995 2.4302123615 0.0654650475 C -4.2097322202 1.2280858364 0.0466325810 C -2.0044340599 2.2774339282 0.0422683223 H -6.4394570654 1.0313608054 0.0412655589 H -6.4361515811 3.7152355573 0.1296306199 N -1.5148243911 -1.2958974141 0.0875237083 N -1.4502503382 1.0275404402 0.0302155081 H -3.9157047910 4.6169565179 0.1325240403 C -5.5452563273 3.0854718806 0.0997666034 H -1.2878624102 3.0971383949 0.0243473812 H -4.1860151669 -0.9520545975 0.0285875500 C -5.5531731985 1.6681979444 0.0594666857 C -4.2272372008 3.5687235473 0.1013910696 H -0.4187145391 0.9579418365 -0.0129796194 H -2.0388411703 -2.1558951773 -0.0166245208 H -0.4893229070 -1.2986269851 -0.0434239101 C 2.0676217807 0.0272958147 -0.1551904287 C 3.5448788856 0.0319022659 -0.1453777544 C 3.4373066367 -2.3929253844 -0.0089133259 C 4.2072404231 -1.1577365348 -0.0666021291 C 2.0244401915 -2.3103114118 -0.0387008433 H 1.4268015153 -3.2352474415 0.0171768677 H 4.0327905840 1.0061781751 -0.1877279831 O 1.4334160123 1.0974558814 -0.1845487849 N 1.3526503764 -1.1825981940 -0.1143435940 C 5.6214141716 -1.5428883879 -0.0108264980 C 4.3217650822 -3.4513289424 0.0781924110 C 5.6734455752 -2.9113697150 0.0747250228 H 6.4686609171 -0.8610418734 -0.0329020397 H 6.5744564562 -3.5220594662 0.1336387601 H 4.0567021932 -4.5101157510 0.1348787555 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.201375173401 -0.117697266875 0.039170497347 C -3.599229577191 -0.031410412206 0.033351942590 C -3.367199610588 2.430509283614 0.065361933435 C -4.209559431296 1.228382758449 0.046529466992 C -2.004261271047 2.277730850320 0.042165208230 H -6.439284276533 1.031657727519 0.041162444853 H -6.435978792280 3.715532479362 0.129527505812 N -1.514651602232 -1.295600492019 0.087420594274 N -1.450077549339 1.027837362261 0.030112394049 H -3.915532002177 4.617253440037 0.132420926259 C -5.545083538386 3.085768802667 0.099663489365 H -1.287689621382 3.097435317033 0.024244267174 H -4.185842378050 -0.951757675365 0.028484435931 C -5.553000409680 1.668494866478 0.059363571683 C -4.227064411966 3.569020469349 0.101287955513 H -0.418541750202 0.958238758562 -0.013082733490 H -2.038668381386 -2.155598255229 -0.016727634852 H -0.489150118111 -1.298330063004 -0.043527024175 C 2.067794569561 0.027592736827 -0.155293542770 C 3.545051674421 0.032199187982 -0.145480868401 C 3.437479425538 -2.392628462326 -0.009016439976 C 4.207413211959 -1.157439612658 -0.066705243179 C 2.024612980393 -2.310014489697 -0.038803957396 H 1.426974304184 -3.234950519441 0.017073753627 H 4.032963372853 1.006475097178 -0.187831097150 O 1.433588801117 1.097752803479 -0.184651898938 N 1.352823165276 -1.182301271914 -0.114446708066 C 5.621586960504 -1.542591465807 -0.010929612092 C 4.321937871102 -3.451032020352 0.078089296930 C 5.673618364071 -2.911072792950 0.074621908746 H 6.468833705982 -0.860744951324 -0.033005153723 H 6.574629245042 -3.521762544122 0.133535646045 H 4.056874982039 -4.509818828949 0.134775641412 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:38:27 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.201375173401 -0.117697266875 0.039170497347 12.000000000000 C -3.599229577191 -0.031410412206 0.033351942590 12.000000000000 C -3.367199610588 2.430509283614 0.065361933435 12.000000000000 C -4.209559431296 1.228382758449 0.046529466992 12.000000000000 C -2.004261271047 2.277730850320 0.042165208230 12.000000000000 H -6.439284276533 1.031657727519 0.041162444853 1.007825032230 H -6.435978792280 3.715532479362 0.129527505812 1.007825032230 N -1.514651602232 -1.295600492019 0.087420594274 14.003074004430 N -1.450077549339 1.027837362261 0.030112394049 14.003074004430 H -3.915532002177 4.617253440037 0.132420926259 1.007825032230 C -5.545083538386 3.085768802667 0.099663489365 12.000000000000 H -1.287689621382 3.097435317033 0.024244267174 1.007825032230 H -4.185842378050 -0.951757675365 0.028484435931 1.007825032230 C -5.553000409680 1.668494866478 0.059363571683 12.000000000000 C -4.227064411966 3.569020469349 0.101287955513 12.000000000000 H -0.418541750202 0.958238758562 -0.013082733490 1.007825032230 H -2.038668381386 -2.155598255229 -0.016727634852 1.007825032230 H -0.489150118111 -1.298330063004 -0.043527024175 1.007825032230 C 2.067794569561 0.027592736827 -0.155293542770 12.000000000000 C 3.545051674421 0.032199187982 -0.145480868401 12.000000000000 C 3.437479425538 -2.392628462326 -0.009016439976 12.000000000000 C 4.207413211959 -1.157439612658 -0.066705243179 12.000000000000 C 2.024612980393 -2.310014489697 -0.038803957396 12.000000000000 H 1.426974304184 -3.234950519441 0.017073753627 1.007825032230 H 4.032963372853 1.006475097178 -0.187831097150 1.007825032230 O 1.433588801117 1.097752803479 -0.184651898938 15.994914619570 N 1.352823165276 -1.182301271914 -0.114446708066 14.003074004430 C 5.621586960504 -1.542591465807 -0.010929612092 12.000000000000 C 4.321937871102 -3.451032020352 0.078089296930 12.000000000000 C 5.673618364071 -2.911072792950 0.074621908746 12.000000000000 H 6.468833705982 -0.860744951324 -0.033005153723 1.007825032230 H 6.574629245042 -3.521762544122 0.133535646045 1.007825032230 H 4.056874982039 -4.509818828949 0.134775641412 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04714 B = 0.00400 C = 0.00369 [cm^-1] Rotational constants: A = 1413.12267 B = 119.77040 C = 110.48074 [MHz] Nuclear repulsion = 1327.807815217199277 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682246 Total Blocks = 5029 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.037 GiB; user supplied 45.802 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46900 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.8668 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.093 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1600431865E-04. Reciprocal condition number of the overlap matrix is 6.9258057487E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99743974068701 -8.56997e+02 7.57883e-05 @DF-RKS iter 1: -856.99794405374496 -5.04313e-04 2.59378e-05 DIIS @DF-RKS iter 2: -856.99499285922195 2.95119e-03 1.45957e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99619194334502 -1.19908e-03 1.12624e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99797222527525 -1.78028e-03 1.34559e-05 DIIS @DF-RKS iter 5: -856.99798890308296 -1.66778e-05 7.89265e-06 DIIS @DF-RKS iter 6: -856.99799480696493 -5.90388e-06 4.09402e-06 DIIS @DF-RKS iter 7: -856.99799669966274 -1.89270e-06 1.82851e-06 DIIS @DF-RKS iter 8: -856.99799719253065 -4.92868e-07 2.40820e-07 DIIS @DF-RKS iter 9: -856.99799719979046 -7.25981e-09 4.07790e-08 DIIS @DF-RKS iter 10: -856.99799719990006 -1.09594e-10 1.77329e-08 DIIS @DF-RKS iter 11: -856.99799719992791 -2.78533e-11 5.76763e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000120545 ; deviation = 1.205e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136160 2A -14.382022 3A -14.340568 4A -14.338337 5A -10.297910 6A -10.273982 7A -10.256515 8A -10.235843 9A -10.222453 10A -10.220452 11A -10.219818 12A -10.210742 13A -10.209414 14A -10.202092 15A -10.186186 16A -10.183985 17A -10.176843 18A -10.170378 19A -10.164261 20A -10.159160 21A -1.046595 22A -0.993196 23A -0.940627 24A -0.903080 25A -0.884433 26A -0.850947 27A -0.788752 28A -0.767827 29A -0.750959 30A -0.739551 31A -0.693606 32A -0.679611 33A -0.645102 34A -0.635919 35A -0.604229 36A -0.591909 37A -0.569889 38A -0.565067 39A -0.541682 40A -0.537882 41A -0.512934 42A -0.496762 43A -0.494078 44A -0.478804 45A -0.474486 46A -0.455739 47A -0.447451 48A -0.440460 49A -0.437335 50A -0.435585 51A -0.431617 52A -0.407760 53A -0.401602 54A -0.387593 55A -0.384601 56A -0.369772 57A -0.368740 58A -0.360772 59A -0.351825 60A -0.335545 61A -0.332216 62A -0.319169 63A -0.297614 64A -0.279532 65A -0.269730 66A -0.249745 67A -0.239276 68A -0.215563 69A -0.153472 Virtual: 70A -0.139290 71A -0.036787 72A -0.026847 73A 0.024241 74A 0.031858 75A 0.053083 76A 0.058447 77A 0.069656 78A 0.079372 79A 0.086592 80A 0.088930 81A 0.097767 82A 0.101004 83A 0.106431 84A 0.116572 85A 0.119591 86A 0.134330 87A 0.145583 88A 0.149490 89A 0.159941 90A 0.164682 91A 0.167548 92A 0.199025 93A 0.204321 94A 0.220430 95A 0.236326 96A 0.250521 97A 0.252421 98A 0.270713 99A 0.279781 100A 0.286067 101A 0.295950 102A 0.306714 103A 0.320086 104A 0.321628 105A 0.344969 106A 0.371245 107A 0.383219 108A 0.388778 109A 0.391407 110A 0.405045 111A 0.411448 112A 0.417841 113A 0.423864 114A 0.430178 115A 0.441197 116A 0.453646 117A 0.459993 118A 0.472037 119A 0.472687 120A 0.476777 121A 0.482534 122A 0.483805 123A 0.487817 124A 0.494792 125A 0.502002 126A 0.504631 127A 0.509777 128A 0.510406 129A 0.512853 130A 0.518166 131A 0.522529 132A 0.539044 133A 0.542038 134A 0.550106 135A 0.551419 136A 0.562766 137A 0.564913 138A 0.586150 139A 0.587967 140A 0.594842 141A 0.599432 142A 0.607830 143A 0.614038 144A 0.618143 145A 0.622905 146A 0.630394 147A 0.643653 148A 0.653275 149A 0.662247 150A 0.676570 151A 0.680184 152A 0.682213 153A 0.692583 154A 0.698356 155A 0.704443 156A 0.706153 157A 0.716452 158A 0.721204 159A 0.722738 160A 0.734328 161A 0.759178 162A 0.771505 163A 0.806453 164A 0.813049 165A 0.817053 166A 0.832593 167A 0.836498 168A 0.845692 169A 0.856746 170A 0.864259 171A 0.877174 172A 0.881850 173A 0.891687 174A 0.897470 175A 0.913119 176A 0.919341 177A 0.923720 178A 0.927491 179A 0.945801 180A 0.953918 181A 0.962195 182A 0.964351 183A 0.991684 184A 0.995496 185A 1.000511 186A 1.010740 187A 1.018255 188A 1.019287 189A 1.031281 190A 1.033383 191A 1.036934 192A 1.039810 193A 1.048331 194A 1.054015 195A 1.057804 196A 1.065375 197A 1.078482 198A 1.105167 199A 1.108171 200A 1.110814 201A 1.128907 202A 1.153106 203A 1.159588 204A 1.169322 205A 1.181205 206A 1.185393 207A 1.193112 208A 1.203168 209A 1.223528 210A 1.243394 211A 1.255395 212A 1.289002 213A 1.296584 214A 1.314304 215A 1.324433 216A 1.348963 217A 1.362897 218A 1.379038 219A 1.390436 220A 1.400365 221A 1.417672 222A 1.423932 223A 1.435329 224A 1.444087 225A 1.449238 226A 1.471540 227A 1.472230 228A 1.494469 229A 1.498708 230A 1.508563 231A 1.511983 232A 1.524585 233A 1.525820 234A 1.541284 235A 1.542699 236A 1.550864 237A 1.557119 238A 1.557668 239A 1.572115 240A 1.589492 241A 1.598090 242A 1.612267 243A 1.614491 244A 1.623608 245A 1.632178 246A 1.636490 247A 1.637885 248A 1.659425 249A 1.673593 250A 1.679250 251A 1.682973 252A 1.687441 253A 1.690781 254A 1.695886 255A 1.699804 256A 1.705242 257A 1.740319 258A 1.742730 259A 1.744614 260A 1.746533 261A 1.769496 262A 1.781638 263A 1.784723 264A 1.798757 265A 1.801038 266A 1.803111 267A 1.818550 268A 1.823068 269A 1.827753 270A 1.856325 271A 1.870776 272A 1.871911 273A 1.879127 274A 1.882634 275A 1.899486 276A 1.906508 277A 1.923210 278A 1.938223 279A 1.958014 280A 1.974736 281A 2.012765 282A 2.025098 283A 2.036139 284A 2.046088 285A 2.056720 286A 2.059252 287A 2.067397 288A 2.081487 289A 2.089660 290A 2.100720 291A 2.123509 292A 2.135418 293A 2.137054 294A 2.149742 295A 2.161182 296A 2.169481 297A 2.178247 298A 2.189434 299A 2.205327 300A 2.217531 301A 2.244865 302A 2.248156 303A 2.255385 304A 2.276693 305A 2.285498 306A 2.329165 307A 2.361557 308A 2.384625 309A 2.396144 310A 2.419046 311A 2.433565 312A 2.437929 313A 2.449182 314A 2.463240 315A 2.471739 316A 2.478052 317A 2.490108 318A 2.504307 319A 2.505972 320A 2.531205 321A 2.546415 322A 2.604624 323A 2.607143 324A 2.623971 325A 2.662243 326A 2.682752 327A 2.704354 328A 2.713183 329A 2.771272 330A 2.803860 331A 2.812666 332A 2.827987 333A 2.858322 334A 2.934517 335A 2.961886 336A 3.001285 337A 3.010358 338A 3.041915 339A 3.213930 340A 3.257181 341A 3.286934 342A 3.344990 343A 3.395452 344A 3.499292 345A 3.547626 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99799719992791 => Energetics <= Nuclear Repulsion Energy = 1327.8078152171992770 One-Electron Energy = -3796.9237186027958160 Two-Electron Energy = 1710.0462888798929271 DFT Exchange-Correlation Energy = -97.9283826942242825 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9979971999279087 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 : 3.9750606 -2.4731099 1.5019507 Dipole Y : 0.3267938 -1.9651712 -1.6383774 Dipole Z : -0.3419784 0.3244535 -0.0175249 Magnitude : 2.2227109 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:41:05 2023 Module time: user time = 156.96 seconds = 2.62 minutes system time = 0.81 seconds = 0.01 minutes total time = 158 seconds = 2.63 minutes Total time: user time = 7753.69 seconds = 129.23 minutes system time = 49.26 seconds = 0.82 minutes total time = 7816 seconds = 130.27 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:41:05 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.201375173401 -0.117697266875 0.039170497347 12.000000000000 C -3.599229577191 -0.031410412206 0.033351942590 12.000000000000 C -3.367199610588 2.430509283614 0.065361933435 12.000000000000 C -4.209559431296 1.228382758449 0.046529466992 12.000000000000 C -2.004261271047 2.277730850320 0.042165208230 12.000000000000 H -6.439284276533 1.031657727519 0.041162444853 1.007825032230 H -6.435978792280 3.715532479362 0.129527505812 1.007825032230 N -1.514651602232 -1.295600492019 0.087420594274 14.003074004430 N -1.450077549339 1.027837362261 0.030112394049 14.003074004430 H -3.915532002177 4.617253440037 0.132420926259 1.007825032230 C -5.545083538386 3.085768802667 0.099663489365 12.000000000000 H -1.287689621382 3.097435317033 0.024244267174 1.007825032230 H -4.185842378050 -0.951757675365 0.028484435931 1.007825032230 C -5.553000409680 1.668494866478 0.059363571683 12.000000000000 C -4.227064411966 3.569020469349 0.101287955513 12.000000000000 H -0.418541750202 0.958238758562 -0.013082733490 1.007825032230 H -2.038668381386 -2.155598255229 -0.016727634852 1.007825032230 H -0.489150118111 -1.298330063004 -0.043527024175 1.007825032230 C 2.067794569561 0.027592736827 -0.155293542770 12.000000000000 C 3.545051674421 0.032199187982 -0.145480868401 12.000000000000 C 3.437479425538 -2.392628462326 -0.009016439976 12.000000000000 C 4.207413211959 -1.157439612658 -0.066705243179 12.000000000000 C 2.024612980393 -2.310014489697 -0.038803957396 12.000000000000 H 1.426974304184 -3.234950519441 0.017073753627 1.007825032230 H 4.032963372853 1.006475097178 -0.187831097150 1.007825032230 O 1.433588801117 1.097752803479 -0.184651898938 15.994914619570 N 1.352823165276 -1.182301271914 -0.114446708066 14.003074004430 C 5.621586960504 -1.542591465807 -0.010929612092 12.000000000000 C 4.321937871102 -3.451032020352 0.078089296930 12.000000000000 C 5.673618364071 -2.911072792950 0.074621908746 12.000000000000 H 6.468833705982 -0.860744951324 -0.033005153723 1.007825032230 H 6.574629245042 -3.521762544122 0.133535646045 1.007825032230 H 4.056874982039 -4.509818828949 0.134775641412 1.007825032230 Nuclear repulsion = 1327.807815217199277 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682246 Total Blocks = 5029 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000159179164 0.008551677907 -0.000329670619 2 -0.000060686657 -0.001590779281 0.000130301973 3 -0.003464815679 -0.000712849253 -0.000228597844 4 0.003307714933 0.000217544140 -0.000106439979 5 -0.001484502767 0.002976498602 0.000315669917 6 -0.001602069238 -0.000800157898 -0.000418558801 7 -0.000084119651 0.000557120009 0.000286860020 8 0.002773488235 -0.001873120616 0.000045407953 9 -0.000513976978 -0.005270481472 0.000160153951 10 0.000883200504 0.003696785664 0.000334164664 11 -0.003358119911 -0.001447852973 0.000181395423 12 -0.000361507402 -0.001135490027 -0.000413259455 13 -0.000146752181 0.000279644760 -0.000230140616 14 0.002076753434 0.001368973923 -0.000049731764 15 0.003970033858 -0.004638895377 -0.000084894584 16 -0.000346083999 -0.000353159090 0.000477796514 17 -0.000878633215 -0.002345666912 0.000556013717 18 -0.000364490825 0.000473056552 -0.000050061414 19 0.002416959210 -0.002442356871 -0.000390954619 20 0.001943155837 0.002859855453 -0.000364038930 21 0.003438299726 -0.002775188639 0.000234652971 22 -0.003484837374 -0.002144043545 0.000163677562 23 0.003403011807 0.003354706775 -0.000573208574 24 -0.001561527099 -0.001982235314 0.000702871739 25 -0.000509535456 -0.000561650447 0.000095814920 26 -0.001025296500 0.002565333630 -0.000139487931 27 -0.002805785253 0.000908026301 -0.000517050265 28 0.001968324262 -0.002118571873 0.000442678462 29 -0.004746880015 0.003801889975 0.000093891230 30 0.002071701202 0.004083102693 -0.000387948802 31 -0.000010545204 -0.000887733801 0.000058125808 32 -0.000213433077 -0.000899183247 0.000061203770 33 -0.001245311974 -0.001666774875 -0.000076023785 *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:42:06 2023 Module time: user time = 60.22 seconds = 1.00 minutes system time = 0.60 seconds = 0.01 minutes total time = 61 seconds = 1.02 minutes Total time: user time = 7813.91 seconds = 130.23 minutes system time = 49.86 seconds = 0.83 minutes total time = 7877 seconds = 131.28 minutes ----------------------------------------- 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 -4.15999618 -0.22241560 0.07402151 6.000000 12.000000 -6.80155816 -0.05935708 0.06302604 6.000000 12.000000 -6.36308507 4.59299689 0.12351615 6.000000 12.000000 -7.95491443 2.32130699 0.08792795 6.000000 12.000000 -3.78750489 4.30428749 0.07968070 1.000000 1.007825 -12.16848373 1.94955056 0.07778575 1.000000 1.007825 -12.16223727 7.02133880 0.24477151 7.000000 14.003074 -2.86227670 -2.44833010 0.16520098 7.000000 14.003074 -2.74024943 1.94233112 0.05690418 1.000000 1.007825 -7.39928312 8.72534445 0.25023928 6.000000 12.000000 -10.47868923 5.83125792 0.18833670 1.000000 1.007825 -2.43338072 5.85330444 0.04581503 1.000000 1.007825 -7.91009570 -1.79856134 0.05382778 6.000000 12.000000 -10.49364995 3.15299834 0.11218089 6.000000 12.000000 -7.98799405 6.74447122 0.19140650 1.000000 1.007825 -0.79092928 1.81080882 -0.02472278 1.000000 1.007825 -3.85252490 -4.07349034 -0.03161065 1.000000 1.007825 -0.92435976 -2.45348824 -0.08225415 6.000000 12.000000 3.90756542 0.05214272 -0.29346226 6.000000 12.000000 6.69917677 0.06084765 -0.27491900 6.000000 12.000000 6.49589468 -4.52141251 -0.01703860 6.000000 12.000000 7.95085867 -2.18724387 -0.12605464 6.000000 12.000000 3.82596404 -4.36529473 -0.07332885 1.000000 1.007825 2.69659062 -6.11317051 0.03226472 1.000000 1.007825 7.62119625 1.90196229 -0.35494933 8.000000 15.994915 2.70909021 2.07445215 -0.34894152 7.000000 14.003074 2.55646528 -2.23422560 -0.21627293 6.000000 12.000000 10.62325975 -2.91507539 -0.02065397 6.000000 12.000000 8.16727891 -6.52150537 0.14756738 6.000000 12.000000 10.72158485 -5.50113031 0.14101497 1.000000 1.007825 12.22432406 -1.62657222 -0.06237070 1.000000 1.007825 12.42424865 -6.65516669 0.25234580 1.000000 1.007825 7.66638264 -8.52232246 0.25468905 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.159996 -2.201375 Y(1) = -0.222416 -0.117697 Z(1) = 0.074022 0.039170 X(2) = -6.801558 -3.599230 Y(2) = -0.059357 -0.031410 Z(2) = 0.063026 0.033352 X(3) = -6.363085 -3.367200 Y(3) = 4.592997 2.430509 Z(3) = 0.123516 0.065362 X(4) = -7.954914 -4.209559 Y(4) = 2.321307 1.228383 Z(4) = 0.087928 0.046529 X(5) = -3.787505 -2.004261 Y(5) = 4.304287 2.277731 Z(5) = 0.079681 0.042165 X(6) = -12.168484 -6.439284 Y(6) = 1.949551 1.031658 Z(6) = 0.077786 0.041162 X(7) = -12.162237 -6.435979 Y(7) = 7.021339 3.715532 Z(7) = 0.244772 0.129528 X(8) = -2.862277 -1.514652 Y(8) = -2.448330 -1.295600 Z(8) = 0.165201 0.087421 X(9) = -2.740249 -1.450078 Y(9) = 1.942331 1.027837 Z(9) = 0.056904 0.030112 X(10) = -7.399283 -3.915532 Y(10) = 8.725344 4.617253 Z(10) = 0.250239 0.132421 X(11) = -10.478689 -5.545084 Y(11) = 5.831258 3.085769 Z(11) = 0.188337 0.099663 X(12) = -2.433381 -1.287690 Y(12) = 5.853304 3.097435 Z(12) = 0.045815 0.024244 X(13) = -7.910096 -4.185842 Y(13) = -1.798561 -0.951758 Z(13) = 0.053828 0.028484 X(14) = -10.493650 -5.553000 Y(14) = 3.152998 1.668495 Z(14) = 0.112181 0.059364 X(15) = -7.987994 -4.227064 Y(15) = 6.744471 3.569020 Z(15) = 0.191406 0.101288 X(16) = -0.790929 -0.418542 Y(16) = 1.810809 0.958239 Z(16) = -0.024723 -0.013083 X(17) = -3.852525 -2.038668 Y(17) = -4.073490 -2.155598 Z(17) = -0.031611 -0.016728 X(18) = -0.924360 -0.489150 Y(18) = -2.453488 -1.298330 Z(18) = -0.082254 -0.043527 X(19) = 3.907565 2.067795 Y(19) = 0.052143 0.027593 Z(19) = -0.293462 -0.155294 X(20) = 6.699177 3.545052 Y(20) = 0.060848 0.032199 Z(20) = -0.274919 -0.145481 X(21) = 6.495895 3.437479 Y(21) = -4.521413 -2.392628 Z(21) = -0.017039 -0.009016 X(22) = 7.950859 4.207413 Y(22) = -2.187244 -1.157440 Z(22) = -0.126055 -0.066705 X(23) = 3.825964 2.024613 Y(23) = -4.365295 -2.310014 Z(23) = -0.073329 -0.038804 X(24) = 2.696591 1.426974 Y(24) = -6.113171 -3.234951 Z(24) = 0.032265 0.017074 X(25) = 7.621196 4.032963 Y(25) = 1.901962 1.006475 Z(25) = -0.354949 -0.187831 X(26) = 2.709090 1.433589 Y(26) = 2.074452 1.097753 Z(26) = -0.348942 -0.184652 X(27) = 2.556465 1.352823 Y(27) = -2.234226 -1.182301 Z(27) = -0.216273 -0.114447 X(28) = 10.623260 5.621587 Y(28) = -2.915075 -1.542591 Z(28) = -0.020654 -0.010930 X(29) = 8.167279 4.321938 Y(29) = -6.521505 -3.451032 Z(29) = 0.147567 0.078089 X(30) = 10.721585 5.673618 Y(30) = -5.501130 -2.911073 Z(30) = 0.141015 0.074622 X(31) = 12.224324 6.468834 Y(31) = -1.626572 -0.860745 Z(31) = -0.062371 -0.033005 X(32) = 12.424249 6.574629 Y(32) = -6.655167 -3.521763 Z(32) = 0.252346 0.133536 X(33) = 7.666383 4.056875 Y(33) = -8.522322 -4.509819 Z(33) = 0.254689 0.134776 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.20138 0.00131 -0.00037 -2.20175 Y(1) -0.11770 -0.07045 -0.00126 -0.11896 Z(1) 0.03917 0.00272 -0.00070 0.03847 X(2) -3.59923 0.00050 0.00053 -3.59870 Y(2) -0.03141 0.01311 0.00082 -0.03059 Z(2) 0.03335 -0.00107 -0.00007 0.03329 X(3) -3.36720 0.02855 -0.00057 -3.36777 Y(3) 2.43051 0.00587 0.00193 2.43244 Z(3) 0.06536 0.00188 0.00049 0.06585 X(4) -4.20956 -0.02725 -0.00037 -4.20993 Y(4) 1.22838 -0.00179 0.00143 1.22981 Z(4) 0.04653 0.00088 0.00038 0.04691 X(5) -2.00426 0.01223 0.00060 -2.00366 Y(5) 2.27773 -0.02452 0.00052 2.27825 Z(5) 0.04217 -0.00260 0.00001 0.04218 X(6) -6.43928 0.01320 0.00167 -6.43762 Y(6) 1.03166 0.00659 0.00092 1.03257 Z(6) 0.04116 0.00345 0.00111 0.04227 X(7) -6.43598 0.00069 -0.00029 -6.43626 Y(7) 3.71553 -0.00459 0.00038 3.71591 Z(7) 0.12953 -0.00236 -0.00123 0.12830 X(8) -1.51465 -0.02285 -0.00068 -1.51533 Y(8) -1.29560 0.01543 -0.00051 -1.29611 Z(8) 0.08742 -0.00037 -0.00049 0.08693 X(9) -1.45008 0.00423 0.00158 -1.44850 Y(9) 1.02784 0.04342 -0.00007 1.02776 Z(9) 0.03011 -0.00132 -0.00083 0.02929 X(10) -3.91553 -0.00728 0.00015 -3.91538 Y(10) 4.61725 -0.03046 0.00010 4.61735 Z(10) 0.13242 -0.00275 -0.00081 0.13161 X(11) -5.54508 0.02767 0.00096 -5.54413 Y(11) 3.08577 0.01193 -0.00045 3.08532 Z(11) 0.09966 -0.00149 -0.00022 0.09945 X(12) -1.28769 0.00298 0.00060 -1.28709 Y(12) 3.09744 0.00935 0.00100 3.09843 Z(12) 0.02424 0.00340 0.00120 0.02544 X(13) -4.18584 0.00121 0.00009 -4.18575 Y(13) -0.95176 -0.00230 -0.00036 -0.95212 Z(13) 0.02848 0.00190 0.00065 0.02914 X(14) -5.55300 -0.01711 -0.00010 -5.55310 Y(14) 1.66849 -0.01128 -0.00163 1.66687 Z(14) 0.05936 0.00041 0.00029 0.05965 X(15) -4.22706 -0.03271 -0.00072 -4.22778 Y(15) 3.56902 0.03822 0.00077 3.56979 Z(15) 0.10129 0.00070 -0.00012 0.10117 X(16) -0.41854 0.00285 0.00188 -0.41666 Y(16) 0.95824 0.00291 0.00089 0.95913 Z(16) -0.01308 -0.00394 -0.00191 -0.01499 X(17) -2.03867 0.00724 0.00139 -2.03728 Y(17) -2.15560 0.01933 0.00381 -2.15179 Z(17) -0.01673 -0.00458 -0.00202 -0.01875 X(18) -0.48915 0.00300 0.00070 -0.48845 Y(18) -1.29833 -0.00390 0.00025 -1.29808 Z(18) -0.04353 0.00041 0.00243 -0.04110 X(19) 2.06779 -0.01991 -0.00185 2.06595 Y(19) 0.02759 0.02012 -0.00065 0.02694 Z(19) -0.15529 0.00322 0.00123 -0.15406 X(20) 3.54505 -0.01601 -0.00063 3.54443 Y(20) 0.03220 -0.02356 -0.00129 0.03091 Z(20) -0.14548 0.00300 0.00078 -0.14470 X(21) 3.43748 -0.02833 -0.00171 3.43577 Y(21) -2.39263 0.02286 -0.00094 -2.39357 Z(21) -0.00902 -0.00193 0.00005 -0.00897 X(22) 4.20741 0.02871 0.00092 4.20833 Y(22) -1.15744 0.01766 -0.00031 -1.15775 Z(22) -0.06671 -0.00135 -0.00022 -0.06692 X(23) 2.02461 -0.02804 -0.00011 2.02450 Y(23) -2.31001 -0.02764 -0.00350 -2.31352 Z(23) -0.03880 0.00472 0.00074 -0.03806 X(24) 1.42697 0.01286 0.00072 1.42770 Y(24) -3.23495 0.01633 -0.00007 -3.23502 Z(24) 0.01707 -0.00579 -0.00248 0.01460 X(25) 4.03296 0.00420 -0.00142 4.03154 Y(25) 1.00648 0.00463 -0.00024 1.00624 Z(25) -0.18783 -0.00079 -0.00047 -0.18830 X(26) 1.43359 0.00845 -0.00156 1.43203 Y(26) 1.09775 -0.02114 -0.00026 1.09750 Z(26) -0.18465 0.00115 0.00003 -0.18462 X(27) 1.35282 0.02312 -0.00007 1.35276 Y(27) -1.18230 -0.00748 -0.00078 -1.18308 Z(27) -0.11445 0.00426 0.00169 -0.11276 X(28) 5.62159 -0.01622 -0.00115 5.62044 Y(28) -1.54259 0.01745 0.00210 -1.54049 Z(28) -0.01093 -0.00365 -0.00049 -0.01142 X(29) 4.32194 0.03911 0.00121 4.32315 Y(29) -3.45103 -0.03132 0.00062 -3.45041 Z(29) 0.07809 -0.00077 -0.00060 0.07749 X(30) 5.67362 -0.01707 -0.00133 5.67229 Y(30) -2.91107 -0.03364 -0.00244 -2.91352 Z(30) 0.07462 0.00320 0.00003 0.07465 X(31) 6.46883 0.00009 -0.00081 6.46803 Y(31) -0.86074 0.00731 0.00244 -0.85831 Z(31) -0.03301 -0.00048 -0.00029 -0.03329 X(32) 6.57463 0.00176 0.00130 6.57593 Y(32) -3.52176 0.00741 0.00175 -3.52001 Z(32) 0.13354 -0.00050 -0.00017 0.13337 X(33) 4.05687 0.01026 0.00223 4.05911 Y(33) -4.50982 0.01373 0.00023 -4.50959 Z(33) 0.13478 0.00063 0.00067 0.13545 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 28 -856.99799720 -2.12e-04 8.55e-03 2.05e-03 o 7.19e-03 2.24e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2017464869 -0.1189553113 0.0384680990 C -3.5986979812 -0.0305902664 0.0332865558 C -3.3677700107 2.4324377999 0.0658523475 C -4.2099319797 1.2298139848 0.0469123623 C -2.0036565634 2.2782495899 0.0421769435 H -6.4376161706 1.0325730071 0.0422675104 H -6.4362643971 3.7159138778 0.1282969283 N -1.5153291733 -1.2961083603 0.0869316295 N -1.4484958138 1.0277643063 0.0292853890 H -3.9153826267 4.6173517519 0.1316067453 C -5.5441254452 3.0853209030 0.0994471207 H -1.2870860970 3.0984331746 0.0254435723 H -4.1857526452 -0.9521168052 0.0291384321 C -5.5530973603 1.6668651209 0.0596505457 C -4.2277808582 3.5697937877 0.1011712257 H -0.4166606170 0.9591310207 -0.0149904422 H -2.0372813114 -2.1517927560 -0.0187506856 H -0.4884506950 -1.2980827738 -0.0411006742 C 2.0659460936 0.0269432961 -0.1540603784 C 3.5444259979 0.0309137191 -0.1446981375 C 3.4357740553 -2.3935662260 -0.0089657061 C 4.2083303316 -1.1577464407 -0.0669206121 C 2.0245033834 -2.3135171156 -0.0380598874 H 1.4276972756 -3.2350195094 0.0145974318 H 4.0315407131 1.0062370434 -0.1883000456 O 1.4320273246 1.0974959346 -0.1846178527 N 1.3527550460 -1.1830796220 -0.1127583494 C 5.6204386344 -1.5404918664 -0.0114232128 C 4.3231482946 -3.4504128531 0.0774871828 C 5.6722873178 -2.9135166000 0.0746524543 H 6.4680273097 -0.8583060576 -0.0332910196 H 6.5759308807 -3.5200081350 0.1333665244 H 4.0591051562 -4.5095886120 0.1354480473 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.201514351392 -0.118715060192 0.038385888463 C -3.598465845722 -0.030350015274 0.033204345183 C -3.367537875186 2.432678051075 0.065770136949 C -4.209699844170 1.230054235916 0.046830151672 C -2.003424427844 2.278489841025 0.042094732887 H -6.437384035083 1.032813258183 0.042185299790 H -6.436032261526 3.716154128907 0.128214717709 N -1.515097037822 -1.295868109153 0.086849418958 N -1.448263678257 1.028004557434 0.029203178393 H -3.915150491219 4.617592003062 0.131524534759 C -5.543893309707 3.085561154100 0.099364910086 H -1.286853961450 3.098673425775 0.025361361746 H -4.185520509699 -0.951876554043 0.029056221477 C -5.552865224810 1.667105372062 0.059568335153 C -4.227548722627 3.570034038824 0.101089015098 H -0.416428481425 0.959371271819 -0.015072652746 H -2.037049175838 -2.151552504911 -0.018832896153 H -0.488218559457 -1.297842522628 -0.041182884802 C 2.066178229122 0.027183547243 -0.154142588993 C 3.544658133440 0.031153970241 -0.144780348047 C 3.436006190864 -2.393325974913 -0.009047916691 C 4.208562467077 -1.157506189620 -0.067002822646 C 2.024735518965 -2.313276864479 -0.038142097986 H 1.427929411152 -3.234779258254 0.014515221193 H 4.031772848658 1.006477294566 -0.188382256222 O 1.432259460156 1.097736185770 -0.184700063301 N 1.352987181504 -1.182839370923 -0.112840559933 C 5.620670769950 -1.540251615227 -0.011505423337 C 4.323380430095 -3.450172601934 0.077404972218 C 5.672519453354 -2.913276348868 0.074570243682 H 6.468259445240 -0.858065806444 -0.033373230148 H 6.576163016275 -3.519767883898 0.133284313821 H 4.059337291686 -4.509348360916 0.135365836741 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:42:06 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.201514351392 -0.118715060192 0.038385888463 12.000000000000 C -3.598465845722 -0.030350015274 0.033204345183 12.000000000000 C -3.367537875186 2.432678051075 0.065770136949 12.000000000000 C -4.209699844170 1.230054235916 0.046830151672 12.000000000000 C -2.003424427844 2.278489841025 0.042094732887 12.000000000000 H -6.437384035083 1.032813258183 0.042185299790 1.007825032230 H -6.436032261526 3.716154128907 0.128214717709 1.007825032230 N -1.515097037822 -1.295868109153 0.086849418958 14.003074004430 N -1.448263678257 1.028004557434 0.029203178393 14.003074004430 H -3.915150491219 4.617592003062 0.131524534759 1.007825032230 C -5.543893309707 3.085561154100 0.099364910086 12.000000000000 H -1.286853961450 3.098673425775 0.025361361746 1.007825032230 H -4.185520509699 -0.951876554043 0.029056221477 1.007825032230 C -5.552865224810 1.667105372062 0.059568335153 12.000000000000 C -4.227548722627 3.570034038824 0.101089015098 12.000000000000 H -0.416428481425 0.959371271819 -0.015072652746 1.007825032230 H -2.037049175838 -2.151552504911 -0.018832896153 1.007825032230 H -0.488218559457 -1.297842522628 -0.041182884802 1.007825032230 C 2.066178229122 0.027183547243 -0.154142588993 12.000000000000 C 3.544658133440 0.031153970241 -0.144780348047 12.000000000000 C 3.436006190864 -2.393325974913 -0.009047916691 12.000000000000 C 4.208562467077 -1.157506189620 -0.067002822646 12.000000000000 C 2.024735518965 -2.313276864479 -0.038142097986 12.000000000000 H 1.427929411152 -3.234779258254 0.014515221193 1.007825032230 H 4.031772848658 1.006477294566 -0.188382256222 1.007825032230 O 1.432259460156 1.097736185770 -0.184700063301 15.994914619570 N 1.352987181504 -1.182839370923 -0.112840559933 14.003074004430 C 5.620670769950 -1.540251615227 -0.011505423337 12.000000000000 C 4.323380430095 -3.450172601934 0.077404972218 12.000000000000 C 5.672519453354 -2.913276348868 0.074570243682 12.000000000000 H 6.468259445240 -0.858065806444 -0.033373230148 1.007825032230 H 6.576163016275 -3.519767883898 0.133284313821 1.007825032230 H 4.059337291686 -4.509348360916 0.135365836741 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04712 B = 0.00400 C = 0.00369 [cm^-1] Rotational constants: A = 1412.74197 B = 119.77634 C = 110.48282 [MHz] Nuclear repulsion = 1327.740860206938351 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682251 Total Blocks = 5030 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.038 GiB; user supplied 45.802 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46900 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.8618 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.093 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1673736193E-04. Reciprocal condition number of the overlap matrix is 6.9383242985E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99791345216556 -8.56998e+02 6.88660e-05 @DF-RKS iter 1: -856.99787687099661 3.65812e-05 4.29617e-05 DIIS @DF-RKS iter 2: -856.98469231053821 1.31846e-02 2.99970e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99782894513589 -1.31366e-02 4.69343e-05 DIIS @DF-RKS iter 4: -856.99810024374767 -2.71299e-04 5.70507e-06 DIIS @DF-RKS iter 5: -856.99807851139803 2.17323e-05 1.33858e-05 DIIS @DF-RKS iter 6: -856.99809480987756 -1.62985e-05 7.41466e-06 DIIS @DF-RKS iter 7: -856.99810250643964 -7.69656e-06 1.75101e-06 DIIS @DF-RKS iter 8: -856.99810284351747 -3.37078e-07 5.35170e-07 DIIS @DF-RKS iter 9: -856.99810287717310 -3.36556e-08 1.87701e-07 DIIS @DF-RKS iter 10: -856.99810288082313 -3.65003e-09 9.66677e-08 DIIS @DF-RKS iter 11: -856.99810288204253 -1.21941e-09 3.15248e-08 DIIS @DF-RKS iter 12: -856.99810288214894 -1.06411e-10 1.69928e-08 DIIS @DF-RKS iter 13: -856.99810288219601 -4.70664e-11 4.38591e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000088950 ; deviation = 8.895e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136159 2A -14.381868 3A -14.340361 4A -14.337928 5A -10.297869 6A -10.274055 7A -10.256180 8A -10.236132 9A -10.222254 10A -10.220460 11A -10.219717 12A -10.210864 13A -10.209768 14A -10.201935 15A -10.186300 16A -10.184101 17A -10.176970 18A -10.170586 19A -10.164374 20A -10.159116 21A -1.046384 22A -0.992573 23A -0.939947 24A -0.903469 25A -0.884133 26A -0.851164 27A -0.788562 28A -0.767819 29A -0.750726 30A -0.739264 31A -0.693856 32A -0.680032 33A -0.645057 34A -0.635763 35A -0.604168 36A -0.591618 37A -0.569922 38A -0.565024 39A -0.541475 40A -0.538091 41A -0.513224 42A -0.497043 43A -0.494218 44A -0.479037 45A -0.474389 46A -0.455641 47A -0.447431 48A -0.440141 49A -0.437480 50A -0.435350 51A -0.431256 52A -0.407071 53A -0.402317 54A -0.387492 55A -0.384958 56A -0.369625 57A -0.368372 58A -0.361097 59A -0.352005 60A -0.335134 61A -0.332360 62A -0.319206 63A -0.297359 64A -0.279579 65A -0.269668 66A -0.249826 67A -0.238676 68A -0.215415 69A -0.153813 Virtual: 70A -0.139629 71A -0.036898 72A -0.026965 73A 0.024302 74A 0.031882 75A 0.053675 76A 0.058503 77A 0.069782 78A 0.079591 79A 0.086648 80A 0.088997 81A 0.097662 82A 0.101027 83A 0.106433 84A 0.116640 85A 0.119883 86A 0.134248 87A 0.145701 88A 0.149498 89A 0.159922 90A 0.164683 91A 0.167339 92A 0.199096 93A 0.204619 94A 0.220638 95A 0.236186 96A 0.250346 97A 0.252229 98A 0.270576 99A 0.279807 100A 0.286156 101A 0.296195 102A 0.306657 103A 0.320127 104A 0.321566 105A 0.345437 106A 0.370969 107A 0.383097 108A 0.388697 109A 0.391395 110A 0.405284 111A 0.411542 112A 0.417491 113A 0.423858 114A 0.430307 115A 0.441230 116A 0.453702 117A 0.460552 118A 0.472208 119A 0.472852 120A 0.476810 121A 0.482505 122A 0.483518 123A 0.487505 124A 0.494543 125A 0.501498 126A 0.504640 127A 0.509620 128A 0.510321 129A 0.513061 130A 0.518425 131A 0.522635 132A 0.538961 133A 0.542063 134A 0.550420 135A 0.551556 136A 0.562796 137A 0.564853 138A 0.586100 139A 0.587946 140A 0.595051 141A 0.599263 142A 0.607897 143A 0.613963 144A 0.618130 145A 0.622868 146A 0.630893 147A 0.643577 148A 0.652894 149A 0.661909 150A 0.677082 151A 0.680372 152A 0.682520 153A 0.692016 154A 0.698455 155A 0.704439 156A 0.705812 157A 0.716712 158A 0.721162 159A 0.723046 160A 0.735058 161A 0.759314 162A 0.771349 163A 0.806404 164A 0.813494 165A 0.817118 166A 0.832671 167A 0.836592 168A 0.845751 169A 0.856901 170A 0.864239 171A 0.877378 172A 0.881709 173A 0.891549 174A 0.897179 175A 0.913128 176A 0.919475 177A 0.923848 178A 0.927624 179A 0.945737 180A 0.953830 181A 0.962109 182A 0.964312 183A 0.991691 184A 0.995398 185A 1.000422 186A 1.010862 187A 1.018235 188A 1.019251 189A 1.031109 190A 1.033014 191A 1.037281 192A 1.039648 193A 1.048173 194A 1.053686 195A 1.057850 196A 1.065191 197A 1.078789 198A 1.105363 199A 1.108012 200A 1.110944 201A 1.128975 202A 1.152875 203A 1.159387 204A 1.169362 205A 1.181702 206A 1.185450 207A 1.193280 208A 1.203482 209A 1.224404 210A 1.243792 211A 1.255140 212A 1.289136 213A 1.296942 214A 1.314117 215A 1.324502 216A 1.348607 217A 1.363127 218A 1.379331 219A 1.390629 220A 1.400524 221A 1.417561 222A 1.423695 223A 1.435612 224A 1.444063 225A 1.449531 226A 1.471320 227A 1.472806 228A 1.494434 229A 1.498361 230A 1.508284 231A 1.511909 232A 1.524405 233A 1.525570 234A 1.541072 235A 1.543382 236A 1.551157 237A 1.557397 238A 1.557478 239A 1.572805 240A 1.589596 241A 1.597775 242A 1.612429 243A 1.614733 244A 1.623409 245A 1.632405 246A 1.636370 247A 1.637459 248A 1.659948 249A 1.673376 250A 1.679573 251A 1.682972 252A 1.687467 253A 1.690807 254A 1.695707 255A 1.699775 256A 1.705548 257A 1.740346 258A 1.742885 259A 1.744916 260A 1.746258 261A 1.769787 262A 1.780660 263A 1.784962 264A 1.798259 265A 1.801135 266A 1.803493 267A 1.818716 268A 1.823355 269A 1.828199 270A 1.856002 271A 1.869410 272A 1.872579 273A 1.879286 274A 1.883458 275A 1.899689 276A 1.906133 277A 1.923305 278A 1.938076 279A 1.957888 280A 1.974953 281A 2.013018 282A 2.024338 283A 2.036319 284A 2.046409 285A 2.056953 286A 2.059379 287A 2.067604 288A 2.081603 289A 2.090230 290A 2.101783 291A 2.123286 292A 2.136086 293A 2.138229 294A 2.149180 295A 2.161539 296A 2.169463 297A 2.178944 298A 2.189732 299A 2.207073 300A 2.217875 301A 2.244793 302A 2.248506 303A 2.255468 304A 2.277469 305A 2.285424 306A 2.330397 307A 2.362277 308A 2.383904 309A 2.396002 310A 2.418761 311A 2.434037 312A 2.438490 313A 2.448508 314A 2.463063 315A 2.471428 316A 2.478610 317A 2.489541 318A 2.503773 319A 2.506069 320A 2.530504 321A 2.546104 322A 2.603782 323A 2.607336 324A 2.623908 325A 2.661841 326A 2.682303 327A 2.704520 328A 2.713002 329A 2.770927 330A 2.803914 331A 2.812240 332A 2.828693 333A 2.858350 334A 2.935166 335A 2.961969 336A 3.003268 337A 3.011699 338A 3.041835 339A 3.213578 340A 3.258033 341A 3.287776 342A 3.345560 343A 3.394444 344A 3.499366 345A 3.545685 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99810288219601 => Energetics <= Nuclear Repulsion Energy = 1327.7408602069383505 One-Electron Energy = -3796.7954171826577294 Two-Electron Energy = 1709.9843252906653106 DFT Exchange-Correlation Energy = -97.9278711971417408 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9981028821960081 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 : 3.9554968 -2.4625871 1.4929097 Dipole Y : 0.3201002 -1.9518400 -1.6317398 Dipole Z : -0.3380791 0.3203398 -0.0177392 Magnitude : 2.2117117 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:45:04 2023 Module time: user time = 177.19 seconds = 2.95 minutes system time = 0.89 seconds = 0.01 minutes total time = 178 seconds = 2.97 minutes Total time: user time = 7991.35 seconds = 133.19 minutes system time = 50.75 seconds = 0.85 minutes total time = 8055 seconds = 134.25 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:45:04 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.201514351392 -0.118715060192 0.038385888463 12.000000000000 C -3.598465845722 -0.030350015274 0.033204345183 12.000000000000 C -3.367537875186 2.432678051075 0.065770136949 12.000000000000 C -4.209699844170 1.230054235916 0.046830151672 12.000000000000 C -2.003424427844 2.278489841025 0.042094732887 12.000000000000 H -6.437384035083 1.032813258183 0.042185299790 1.007825032230 H -6.436032261526 3.716154128907 0.128214717709 1.007825032230 N -1.515097037822 -1.295868109153 0.086849418958 14.003074004430 N -1.448263678257 1.028004557434 0.029203178393 14.003074004430 H -3.915150491219 4.617592003062 0.131524534759 1.007825032230 C -5.543893309707 3.085561154100 0.099364910086 12.000000000000 H -1.286853961450 3.098673425775 0.025361361746 1.007825032230 H -4.185520509699 -0.951876554043 0.029056221477 1.007825032230 C -5.552865224810 1.667105372062 0.059568335153 12.000000000000 C -4.227548722627 3.570034038824 0.101089015098 12.000000000000 H -0.416428481425 0.959371271819 -0.015072652746 1.007825032230 H -2.037049175838 -2.151552504911 -0.018832896153 1.007825032230 H -0.488218559457 -1.297842522628 -0.041182884802 1.007825032230 C 2.066178229122 0.027183547243 -0.154142588993 12.000000000000 C 3.544658133440 0.031153970241 -0.144780348047 12.000000000000 C 3.436006190864 -2.393325974913 -0.009047916691 12.000000000000 C 4.208562467077 -1.157506189620 -0.067002822646 12.000000000000 C 2.024735518965 -2.313276864479 -0.038142097986 12.000000000000 H 1.427929411152 -3.234779258254 0.014515221193 1.007825032230 H 4.031772848658 1.006477294566 -0.188382256222 1.007825032230 O 1.432259460156 1.097736185770 -0.184700063301 15.994914619570 N 1.352987181504 -1.182839370923 -0.112840559933 14.003074004430 C 5.620670769950 -1.540251615227 -0.011505423337 12.000000000000 C 4.323380430095 -3.450172601934 0.077404972218 12.000000000000 C 5.672519453354 -2.913276348868 0.074570243682 12.000000000000 H 6.468259445240 -0.858065806444 -0.033373230148 1.007825032230 H 6.576163016275 -3.519767883898 0.133284313821 1.007825032230 H 4.059337291686 -4.509348360916 0.135365836741 1.007825032230 Nuclear repulsion = 1327.740860206938351 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682251 Total Blocks = 5030 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001499749421 0.006475425814 -0.000411033763 2 0.001062990704 -0.001165470172 0.000118565914 3 -0.005003484819 0.000637797376 -0.000100166902 4 0.002084624826 0.001452686193 -0.000049110437 5 -0.000914788427 0.003287425305 0.000244062010 6 -0.000087079085 0.000410719088 -0.000355708153 7 -0.000823344131 0.001131595214 0.000281210546 8 0.000052074248 -0.004958536650 -0.000199477134 9 0.000948491596 -0.005217814007 0.000126804638 10 0.001009012487 0.003379852444 0.000313259325 11 -0.001170481540 -0.001630450221 0.000182713153 12 -0.000264788316 -0.000936073261 -0.000357617322 13 -0.000459216956 -0.000458256795 -0.000223429996 14 0.000701919317 -0.001313058269 -0.000145864229 15 0.003410364150 -0.004701595872 -0.000109567417 16 -0.000206039397 -0.000217719374 0.000431748966 17 0.001149475944 0.001272462770 0.000918072313 18 0.000154568838 0.000510436720 -0.000080236754 19 0.001650877143 -0.001832410049 -0.000380029042 20 0.002225959092 0.001738677013 -0.000223953266 21 0.001166110871 -0.003101098316 0.000264016585 22 -0.001275518390 -0.001886323961 0.000063741759 23 0.003339441868 -0.000793292102 -0.000136581970 24 -0.000463066237 -0.000212821086 0.000453698044 25 -0.000391532598 -0.000218911411 0.000032690235 26 -0.001232746127 0.002820114111 -0.000185290101 27 -0.002661224129 0.002296911541 -0.000605887811 28 0.000962466181 0.001600961508 0.000191880472 29 -0.003474404194 0.005219118479 -0.000120553096 30 0.000794633740 -0.000709243809 -0.000032193853 31 0.000251679436 -0.000618545320 0.000057561815 32 -0.000035940631 -0.000487429608 0.000029680448 33 -0.001174002621 -0.001726704421 -0.000013617883 *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:46:06 2023 Module time: user time = 60.97 seconds = 1.02 minutes system time = 0.57 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 8052.32 seconds = 134.21 minutes system time = 51.32 seconds = 0.86 minutes total time = 8117 seconds = 135.28 minutes ----------------------------------------- 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 -4.16025919 -0.22433895 0.07253882 6.000000 12.000000 -6.80011492 -0.05735322 0.06274712 6.000000 12.000000 -6.36372430 4.59709527 0.12428755 6.000000 12.000000 -7.95517978 2.32446563 0.08849616 6.000000 12.000000 -3.78592348 4.30572178 0.07954752 1.000000 1.007825 -12.16489279 1.95173420 0.07971866 1.000000 1.007825 -12.16233831 7.02251354 0.24229070 7.000000 14.003074 -2.86311845 -2.44883582 0.16412162 7.000000 14.003074 -2.73682171 1.94264707 0.05518601 1.000000 1.007825 -7.39856217 8.72598424 0.24854535 6.000000 12.000000 -10.47644002 5.83086552 0.18777247 1.000000 1.007825 -2.43180155 5.85564413 0.04792603 1.000000 1.007825 -7.90948746 -1.79878599 0.05490830 6.000000 12.000000 -10.49339449 3.15037258 0.11256784 6.000000 12.000000 -7.98890927 6.74638659 0.19103055 1.000000 1.007825 -0.78693578 1.81294896 -0.02848319 1.000000 1.007825 -3.84946505 -4.06584498 -0.03558902 1.000000 1.007825 -0.92259937 -2.45256692 -0.07782437 6.000000 12.000000 3.90451098 0.05136946 -0.29128728 6.000000 12.000000 6.69843308 0.05887247 -0.27359521 6.000000 12.000000 6.49311067 -4.52273062 -0.01709808 6.000000 12.000000 7.95303044 -2.18736969 -0.12661698 6.000000 12.000000 3.82619561 -4.37145973 -0.07207812 1.000000 1.007825 2.69839551 -6.11284687 0.02742979 1.000000 1.007825 7.61894648 1.90196644 -0.35599087 8.000000 15.994915 2.70657812 2.07442075 -0.34903253 7.000000 14.003074 2.55677522 -2.23524246 -0.21323775 6.000000 12.000000 10.62152840 -2.91065372 -0.02174210 6.000000 12.000000 8.17000495 -6.51988130 0.14627420 6.000000 12.000000 10.71950821 -5.50529443 0.14091734 1.000000 1.007825 12.22323886 -1.62150937 -0.06306626 1.000000 1.007825 12.42714706 -6.65139733 0.25187085 1.000000 1.007825 7.67103573 -8.52143341 0.25580436 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.160259 -2.201514 Y(1) = -0.224339 -0.118715 Z(1) = 0.072539 0.038386 X(2) = -6.800115 -3.598466 Y(2) = -0.057353 -0.030350 Z(2) = 0.062747 0.033204 X(3) = -6.363724 -3.367538 Y(3) = 4.597095 2.432678 Z(3) = 0.124288 0.065770 X(4) = -7.955180 -4.209700 Y(4) = 2.324466 1.230054 Z(4) = 0.088496 0.046830 X(5) = -3.785923 -2.003424 Y(5) = 4.305722 2.278490 Z(5) = 0.079548 0.042095 X(6) = -12.164893 -6.437384 Y(6) = 1.951734 1.032813 Z(6) = 0.079719 0.042185 X(7) = -12.162338 -6.436032 Y(7) = 7.022514 3.716154 Z(7) = 0.242291 0.128215 X(8) = -2.863118 -1.515097 Y(8) = -2.448836 -1.295868 Z(8) = 0.164122 0.086849 X(9) = -2.736822 -1.448264 Y(9) = 1.942647 1.028005 Z(9) = 0.055186 0.029203 X(10) = -7.398562 -3.915150 Y(10) = 8.725984 4.617592 Z(10) = 0.248545 0.131525 X(11) = -10.476440 -5.543893 Y(11) = 5.830866 3.085561 Z(11) = 0.187772 0.099365 X(12) = -2.431802 -1.286854 Y(12) = 5.855644 3.098673 Z(12) = 0.047926 0.025361 X(13) = -7.909487 -4.185521 Y(13) = -1.798786 -0.951877 Z(13) = 0.054908 0.029056 X(14) = -10.493394 -5.552865 Y(14) = 3.150373 1.667105 Z(14) = 0.112568 0.059568 X(15) = -7.988909 -4.227549 Y(15) = 6.746387 3.570034 Z(15) = 0.191031 0.101089 X(16) = -0.786936 -0.416428 Y(16) = 1.812949 0.959371 Z(16) = -0.028483 -0.015073 X(17) = -3.849465 -2.037049 Y(17) = -4.065845 -2.151553 Z(17) = -0.035589 -0.018833 X(18) = -0.922599 -0.488219 Y(18) = -2.452567 -1.297843 Z(18) = -0.077824 -0.041183 X(19) = 3.904511 2.066178 Y(19) = 0.051369 0.027184 Z(19) = -0.291287 -0.154143 X(20) = 6.698433 3.544658 Y(20) = 0.058872 0.031154 Z(20) = -0.273595 -0.144780 X(21) = 6.493111 3.436006 Y(21) = -4.522731 -2.393326 Z(21) = -0.017098 -0.009048 X(22) = 7.953030 4.208562 Y(22) = -2.187370 -1.157506 Z(22) = -0.126617 -0.067003 X(23) = 3.826196 2.024736 Y(23) = -4.371460 -2.313277 Z(23) = -0.072078 -0.038142 X(24) = 2.698396 1.427929 Y(24) = -6.112847 -3.234779 Z(24) = 0.027430 0.014515 X(25) = 7.618946 4.031773 Y(25) = 1.901966 1.006477 Z(25) = -0.355991 -0.188382 X(26) = 2.706578 1.432259 Y(26) = 2.074421 1.097736 Z(26) = -0.349033 -0.184700 X(27) = 2.556775 1.352987 Y(27) = -2.235242 -1.182839 Z(27) = -0.213238 -0.112841 X(28) = 10.621528 5.620671 Y(28) = -2.910654 -1.540252 Z(28) = -0.021742 -0.011505 X(29) = 8.170005 4.323380 Y(29) = -6.519881 -3.450173 Z(29) = 0.146274 0.077405 X(30) = 10.719508 5.672519 Y(30) = -5.505294 -2.913276 Z(30) = 0.140917 0.074570 X(31) = 12.223239 6.468259 Y(31) = -1.621509 -0.858066 Z(31) = -0.063066 -0.033373 X(32) = 12.427147 6.576163 Y(32) = -6.651397 -3.519768 Z(32) = 0.251871 0.133284 X(33) = 7.671036 4.059337 Y(33) = -8.521433 -4.509348 Z(33) = 0.255804 0.135366 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.20151 0.01236 0.00044 -2.20107 Y(1) -0.11872 -0.05335 -0.00075 -0.11947 Z(1) 0.03839 0.00339 -0.00057 0.03782 X(2) -3.59847 -0.00876 -0.00024 -3.59871 Y(2) -0.03035 0.00960 0.00077 -0.02958 Z(2) 0.03320 -0.00098 -0.00012 0.03309 X(3) -3.36754 0.04122 0.00085 -3.36669 Y(3) 2.43268 -0.00525 0.00154 2.43422 Z(3) 0.06577 0.00083 0.00058 0.06635 X(4) -4.20970 -0.01717 -0.00037 -4.21007 Y(4) 1.23005 -0.01197 0.00077 1.23083 Z(4) 0.04683 0.00040 0.00053 0.04736 X(5) -2.00342 0.00754 0.00058 -2.00284 Y(5) 2.27849 -0.02708 -0.00003 2.27846 Z(5) 0.04209 -0.00201 -0.00010 0.04200 X(6) -6.43738 0.00072 0.00090 -6.43649 Y(6) 1.03281 -0.00338 0.00036 1.03317 Z(6) 0.04219 0.00293 0.00137 0.04356 X(7) -6.43603 0.00678 0.00090 -6.43513 Y(7) 3.71615 -0.00932 -0.00046 3.71569 Z(7) 0.12821 -0.00232 -0.00173 0.12648 X(8) -1.51510 -0.00043 0.00119 -1.51391 Y(8) -1.29587 0.04085 0.00197 -1.29390 Z(8) 0.08685 0.00164 -0.00084 0.08601 X(9) -1.44826 -0.00781 -0.00009 -1.44835 Y(9) 1.02800 0.04299 -0.00003 1.02797 Z(9) 0.02920 -0.00104 -0.00099 0.02821 X(10) -3.91515 -0.00831 -0.00037 -3.91552 Y(10) 4.61759 -0.02785 -0.00069 4.61691 Z(10) 0.13152 -0.00258 -0.00125 0.13027 X(11) -5.54389 0.00964 -0.00009 -5.54398 Y(11) 3.08556 0.01343 0.00080 3.08636 Z(11) 0.09936 -0.00151 -0.00042 0.09894 X(12) -1.28685 0.00218 0.00081 -1.28604 Y(12) 3.09867 0.00771 0.00183 3.10050 Z(12) 0.02536 0.00295 0.00151 0.02687 X(13) -4.18552 0.00378 0.00038 -4.18514 Y(13) -0.95188 0.00378 0.00060 -0.95128 Z(13) 0.02906 0.00184 0.00099 0.03005 X(14) -5.55287 -0.00578 0.00006 -5.55281 Y(14) 1.66711 0.01082 0.00192 1.66902 Z(14) 0.05957 0.00120 0.00057 0.06014 X(15) -4.22755 -0.02810 -0.00116 -4.22871 Y(15) 3.57003 0.03874 0.00154 3.57157 Z(15) 0.10109 0.00090 -0.00019 0.10090 X(16) -0.41643 0.00170 0.00188 -0.41455 Y(16) 0.95937 0.00179 0.00124 0.96061 Z(16) -0.01507 -0.00356 -0.00236 -0.01743 X(17) -2.03705 -0.00947 -0.00002 -2.03707 Y(17) -2.15155 -0.01048 0.00183 -2.14972 Z(17) -0.01883 -0.00756 -0.00321 -0.02204 X(18) -0.48822 -0.00127 0.00014 -0.48807 Y(18) -1.29784 -0.00421 0.00034 -1.29750 Z(18) -0.04118 0.00066 0.00320 -0.03798 X(19) 2.06618 -0.01360 -0.00127 2.06491 Y(19) 0.02718 0.01510 -0.00109 0.02609 Z(19) -0.15414 0.00313 0.00163 -0.15251 X(20) 3.54466 -0.01834 -0.00193 3.54273 Y(20) 0.03115 -0.01432 -0.00012 0.03103 Z(20) -0.14478 0.00185 0.00069 -0.14409 X(21) 3.43601 -0.00961 0.00032 3.43633 Y(21) -2.39333 0.02555 -0.00049 -2.39382 Z(21) -0.00905 -0.00218 -0.00002 -0.00907 X(22) 4.20856 0.01051 -0.00002 4.20854 Y(22) -1.15751 0.01554 -0.00015 -1.15765 Z(22) -0.06700 -0.00053 -0.00006 -0.06706 X(23) 2.02474 -0.02751 0.00051 2.02524 Y(23) -2.31328 0.00654 -0.00129 -2.31456 Z(23) -0.03814 0.00113 0.00060 -0.03755 X(24) 1.42793 0.00382 0.00050 1.42843 Y(24) -3.23478 0.00175 -0.00134 -3.23612 Z(24) 0.01452 -0.00374 -0.00291 0.01160 X(25) 4.03177 0.00323 -0.00131 4.03047 Y(25) 1.00648 0.00180 -0.00073 1.00575 Z(25) -0.18838 -0.00027 -0.00051 -0.18889 X(26) 1.43226 0.01016 -0.00064 1.43162 Y(26) 1.09774 -0.02323 -0.00196 1.09577 Z(26) -0.18470 0.00153 0.00014 -0.18456 X(27) 1.35299 0.02193 0.00057 1.35355 Y(27) -1.18284 -0.01892 -0.00168 -1.18452 Z(27) -0.11284 0.00499 0.00196 -0.11088 X(28) 5.62067 -0.00793 -0.00023 5.62044 Y(28) -1.54025 -0.01319 0.00002 -1.54023 Z(28) -0.01151 -0.00158 -0.00054 -0.01205 X(29) 4.32338 0.02862 0.00087 4.32425 Y(29) -3.45017 -0.04300 -0.00027 -3.45045 Z(29) 0.07740 0.00099 -0.00065 0.07675 X(30) 5.67252 -0.00655 -0.00028 5.67224 Y(30) -2.91328 0.00584 0.00015 -2.91312 Z(30) 0.07457 0.00027 -0.00016 0.07441 X(31) 6.46826 -0.00207 -0.00104 6.46722 Y(31) -0.85807 0.00510 0.00250 -0.85557 Z(31) -0.03337 -0.00047 -0.00038 -0.03375 X(32) 6.57616 0.00030 0.00200 6.57816 Y(32) -3.51977 0.00402 0.00189 -3.51788 Z(32) 0.13328 -0.00024 -0.00037 0.13292 X(33) 4.05934 0.00967 0.00328 4.06262 Y(33) -4.50935 0.01423 0.00041 -4.50894 Z(33) 0.13537 0.00011 0.00071 0.13608 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 29 -856.99810288 -1.06e-04 6.48e-03 1.79e-03 o 6.20e-03 2.24e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2010719919 -0.1194669032 0.0378198446 C -3.5987061331 -0.0295772503 0.0330872352 C -3.3666874302 2.4342223491 0.0663502376 C -4.2100703044 1.2308288540 0.0473577406 C -2.0028433813 2.2784550064 0.0419960473 H -6.4364861867 1.0331737298 0.0435588058 H -6.4351284485 3.7156905927 0.1264797986 N -1.5139097726 -1.2939022675 0.0860072482 N -1.4483505279 1.0279712113 0.0282085205 H -3.9155160101 4.6169054579 0.1302699871 C -5.5439840595 3.0863608237 0.0989438025 H -1.2860433449 3.1005043304 0.0268679796 H -4.1851384619 -0.9512804894 0.0300481890 C -5.5528073086 1.6690236077 0.0601405852 C -4.2287098750 3.5715736962 0.1008969641 H -0.4145470721 0.9606126340 -0.0174323927 H -2.0370732053 -2.1497219276 -0.0220420253 H -0.4880736870 -1.2975048580 -0.0379830693 C 2.0649052162 0.0260895102 -0.1525078935 C 3.5427264656 0.0310311989 -0.1440881713 C 3.4363297965 -2.3938205779 -0.0090719635 C 4.2085427787 -1.1576522960 -0.0670593930 C 2.0252429430 -2.3145637804 -0.0375450292 H 1.4284338455 -3.2361182958 0.0116049900 H 4.0304652291 1.0057484329 -0.1888933728 O 1.4316160866 1.0957747436 -0.1845579981 N 1.3535536059 -1.1845185887 -0.1108761923 C 5.6204429577 -1.5402284145 -0.0120469610 C 4.3242549864 -3.4504468634 0.0767540369 C 5.6722355054 -2.9131236890 0.0744110224 H 6.4672185605 -0.8555686562 -0.0337548072 H 6.5781582955 -3.5178822758 0.1329161128 H 4.0626195302 -4.5089363958 0.1360781706 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.201063024707 -0.119542328946 0.037742335088 C -3.598697165933 -0.029652676103 0.033009725723 C -3.366678462979 2.434146923300 0.066272728093 C -4.210061337250 1.230753428205 0.047280231151 C -2.002834414091 2.278379580621 0.041918537853 H -6.436477219520 1.033098304008 0.043481296356 H -6.435119481341 3.715615166884 0.126402289153 N -1.513900805434 -1.293977693260 0.085929738705 N -1.448341560760 1.027895785487 0.028131011006 H -3.915507042936 4.616830032156 0.130192477668 C -5.543975092295 3.086285397901 0.098866293074 H -1.286034377727 3.100428904606 0.026790470133 H -4.185129494719 -0.951355915176 0.029970679575 C -5.552798341406 1.668948181896 0.060063075689 C -4.228700907849 3.571498270470 0.100819454658 H -0.414538104893 0.960537208261 -0.017509902123 H -2.037064238065 -2.149797353376 -0.022119534776 H -0.488064719780 -1.297580283782 -0.038060578771 C 2.064914183432 0.026014084447 -0.152585403015 C 3.542735432821 0.030955773171 -0.144165680725 C 3.436338763727 -2.393896003626 -0.009149472937 C 4.208551745843 -1.157727721806 -0.067136902484 C 2.025251910213 -2.314639206185 -0.037622538639 H 1.428442812670 -3.236193721607 0.011527480573 H 4.030474196319 1.005673007145 -0.188970882246 O 1.431625053814 1.095699317819 -0.184635507615 N 1.353562573068 -1.184594014435 -0.110953701747 C 5.620451924892 -1.540303840251 -0.012124470449 C 4.324263953610 -3.450522289188 0.076676527440 C 5.672244472617 -2.913199114788 0.074333512955 H 6.467227527647 -0.855644081922 -0.033832316671 H 6.578167262647 -3.517957701524 0.132838603374 H 4.062628497354 -4.509011821615 0.136000661099 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:46:06 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.201063024707 -0.119542328946 0.037742335088 12.000000000000 C -3.598697165933 -0.029652676103 0.033009725723 12.000000000000 C -3.366678462979 2.434146923300 0.066272728093 12.000000000000 C -4.210061337250 1.230753428205 0.047280231151 12.000000000000 C -2.002834414091 2.278379580621 0.041918537853 12.000000000000 H -6.436477219520 1.033098304008 0.043481296356 1.007825032230 H -6.435119481341 3.715615166884 0.126402289153 1.007825032230 N -1.513900805434 -1.293977693260 0.085929738705 14.003074004430 N -1.448341560760 1.027895785487 0.028131011006 14.003074004430 H -3.915507042936 4.616830032156 0.130192477668 1.007825032230 C -5.543975092295 3.086285397901 0.098866293074 12.000000000000 H -1.286034377727 3.100428904606 0.026790470133 1.007825032230 H -4.185129494719 -0.951355915176 0.029970679575 1.007825032230 C -5.552798341406 1.668948181896 0.060063075689 12.000000000000 C -4.228700907849 3.571498270470 0.100819454658 12.000000000000 H -0.414538104893 0.960537208261 -0.017509902123 1.007825032230 H -2.037064238065 -2.149797353376 -0.022119534776 1.007825032230 H -0.488064719780 -1.297580283782 -0.038060578771 1.007825032230 C 2.064914183432 0.026014084447 -0.152585403015 12.000000000000 C 3.542735432821 0.030955773171 -0.144165680725 12.000000000000 C 3.436338763727 -2.393896003626 -0.009149472937 12.000000000000 C 4.208551745843 -1.157727721806 -0.067136902484 12.000000000000 C 2.025251910213 -2.314639206185 -0.037622538639 12.000000000000 H 1.428442812670 -3.236193721607 0.011527480573 1.007825032230 H 4.030474196319 1.005673007145 -0.188970882246 1.007825032230 O 1.431625053814 1.095699317819 -0.184635507615 15.994914619570 N 1.353562573068 -1.184594014435 -0.110953701747 14.003074004430 C 5.620451924892 -1.540303840251 -0.012124470449 12.000000000000 C 4.324263953610 -3.450522289188 0.076676527440 12.000000000000 C 5.672244472617 -2.913199114788 0.074333512955 12.000000000000 H 6.467227527647 -0.855644081922 -0.033832316671 1.007825032230 H 6.578167262647 -3.517957701524 0.132838603374 1.007825032230 H 4.062628497354 -4.509011821615 0.136000661099 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04716 B = 0.00399 C = 0.00369 [cm^-1] Rotational constants: A = 1413.75443 B = 119.76324 C = 110.47706 [MHz] Nuclear repulsion = 1327.818367604589639 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682244 Total Blocks = 5036 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.038 GiB; user supplied 45.801 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46900 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.8568 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.093 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1768951680E-04. Reciprocal condition number of the overlap matrix is 6.9553128508E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00019020928607 -8.57000e+02 3.72264e-05 @DF-RKS iter 1: -856.99818637123315 2.00384e-03 1.55702e-05 DIIS @DF-RKS iter 2: -856.99789373252474 2.92639e-04 5.17221e-05 DIIS @DF-RKS iter 3: -856.99690502231340 9.88710e-04 9.56866e-05 DIIS @DF-RKS iter 4: -856.99820263118920 -1.29761e-03 3.83504e-06 DIIS @DF-RKS iter 5: -856.99820298124132 -3.50052e-07 2.50545e-06 DIIS @DF-RKS iter 6: -856.99820321684422 -2.35603e-07 1.59214e-06 DIIS @DF-RKS iter 7: -856.99820355004749 -3.33203e-07 5.18766e-07 DIIS @DF-RKS iter 8: -856.99820358786610 -3.78186e-08 8.38952e-08 DIIS @DF-RKS iter 9: -856.99820358742534 4.40764e-10 8.76385e-08 DIIS @DF-RKS iter 10: -856.99820358840213 -9.76797e-10 3.16369e-08 DIIS @DF-RKS iter 11: -856.99820358855459 -1.52454e-10 2.85833e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000079261 ; deviation = 7.926e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136171 2A -14.381809 3A -14.340679 4A -14.337672 5A -10.297732 6A -10.274220 7A -10.256018 8A -10.236203 9A -10.221987 10A -10.220300 11A -10.219576 12A -10.210713 13A -10.209659 14A -10.201754 15A -10.186407 16A -10.184211 17A -10.177018 18A -10.170405 19A -10.164334 20A -10.159125 21A -1.046943 22A -0.992624 23A -0.940042 24A -0.904046 25A -0.884095 26A -0.851055 27A -0.788363 28A -0.767779 29A -0.750586 30A -0.739240 31A -0.693915 32A -0.680102 33A -0.645013 34A -0.635784 35A -0.604211 36A -0.591540 37A -0.569891 38A -0.564968 39A -0.541465 40A -0.538414 41A -0.513335 42A -0.496936 43A -0.494287 44A -0.479265 45A -0.474667 46A -0.455447 47A -0.447418 48A -0.440255 49A -0.437383 50A -0.435206 51A -0.431306 52A -0.407016 53A -0.402291 54A -0.387554 55A -0.384972 56A -0.369768 57A -0.368283 58A -0.361556 59A -0.352118 60A -0.335171 61A -0.331947 62A -0.319406 63A -0.297365 64A -0.279435 65A -0.269623 66A -0.249955 67A -0.238522 68A -0.215470 69A -0.153805 Virtual: 70A -0.139624 71A -0.036748 72A -0.026851 73A 0.024565 74A 0.031836 75A 0.053534 76A 0.058743 77A 0.069836 78A 0.079556 79A 0.086706 80A 0.088806 81A 0.097839 82A 0.101082 83A 0.106571 84A 0.116749 85A 0.119886 86A 0.134320 87A 0.145810 88A 0.149691 89A 0.160032 90A 0.164735 91A 0.167198 92A 0.199214 93A 0.204683 94A 0.220805 95A 0.236233 96A 0.250081 97A 0.252435 98A 0.270660 99A 0.279982 100A 0.286238 101A 0.296518 102A 0.306571 103A 0.320217 104A 0.321482 105A 0.345725 106A 0.370998 107A 0.383231 108A 0.388930 109A 0.391563 110A 0.405425 111A 0.411697 112A 0.417471 113A 0.423912 114A 0.430352 115A 0.441408 116A 0.453673 117A 0.460829 118A 0.472309 119A 0.472950 120A 0.476847 121A 0.482573 122A 0.483586 123A 0.487508 124A 0.494593 125A 0.501588 126A 0.504644 127A 0.509780 128A 0.510191 129A 0.513132 130A 0.518427 131A 0.522596 132A 0.539007 133A 0.541996 134A 0.550538 135A 0.551692 136A 0.562837 137A 0.564782 138A 0.585937 139A 0.587835 140A 0.595208 141A 0.599268 142A 0.608109 143A 0.613954 144A 0.618264 145A 0.622904 146A 0.630842 147A 0.643558 148A 0.652805 149A 0.662173 150A 0.677379 151A 0.680483 152A 0.682358 153A 0.691963 154A 0.698431 155A 0.704357 156A 0.705906 157A 0.716773 158A 0.720920 159A 0.723195 160A 0.734986 161A 0.759160 162A 0.771556 163A 0.806584 164A 0.813535 165A 0.817036 166A 0.832709 167A 0.836645 168A 0.845879 169A 0.856933 170A 0.864268 171A 0.877464 172A 0.881700 173A 0.891432 174A 0.897274 175A 0.913092 176A 0.919420 177A 0.923771 178A 0.927722 179A 0.945738 180A 0.953678 181A 0.962221 182A 0.964474 183A 0.991534 184A 0.995256 185A 1.000584 186A 1.010944 187A 1.018446 188A 1.019260 189A 1.031128 190A 1.033084 191A 1.037618 192A 1.039555 193A 1.048212 194A 1.053665 195A 1.057971 196A 1.065238 197A 1.078920 198A 1.105383 199A 1.108018 200A 1.111168 201A 1.129100 202A 1.152945 203A 1.159323 204A 1.169613 205A 1.182296 206A 1.185434 207A 1.193779 208A 1.203450 209A 1.224847 210A 1.244070 211A 1.255473 212A 1.289458 213A 1.297010 214A 1.314237 215A 1.324357 216A 1.348072 217A 1.363260 218A 1.379567 219A 1.390817 220A 1.400223 221A 1.417349 222A 1.423855 223A 1.435848 224A 1.444059 225A 1.449519 226A 1.471313 227A 1.473102 228A 1.494497 229A 1.498506 230A 1.508439 231A 1.511972 232A 1.524412 233A 1.525661 234A 1.540848 235A 1.543819 236A 1.551358 237A 1.557367 238A 1.557781 239A 1.573228 240A 1.589556 241A 1.597810 242A 1.612300 243A 1.614954 244A 1.623614 245A 1.632557 246A 1.636113 247A 1.637580 248A 1.660180 249A 1.673563 250A 1.679834 251A 1.683256 252A 1.687270 253A 1.690920 254A 1.695850 255A 1.699890 256A 1.705382 257A 1.740294 258A 1.742918 259A 1.744997 260A 1.746312 261A 1.769697 262A 1.780768 263A 1.784961 264A 1.797880 265A 1.801065 266A 1.803670 267A 1.818521 268A 1.823208 269A 1.828631 270A 1.855829 271A 1.869435 272A 1.872499 273A 1.879269 274A 1.883600 275A 1.899550 276A 1.905965 277A 1.923417 278A 1.937790 279A 1.958590 280A 1.975126 281A 2.012919 282A 2.024680 283A 2.036325 284A 2.046628 285A 2.056908 286A 2.059475 287A 2.067960 288A 2.081666 289A 2.090593 290A 2.102287 291A 2.122925 292A 2.136377 293A 2.138391 294A 2.149741 295A 2.160699 296A 2.169285 297A 2.179261 298A 2.189949 299A 2.207497 300A 2.218462 301A 2.245542 302A 2.248699 303A 2.255481 304A 2.277352 305A 2.285066 306A 2.330256 307A 2.362173 308A 2.384110 309A 2.396269 310A 2.419287 311A 2.433946 312A 2.438742 313A 2.449394 314A 2.463008 315A 2.471775 316A 2.480011 317A 2.490250 318A 2.503540 319A 2.506088 320A 2.530848 321A 2.546752 322A 2.604556 323A 2.608659 324A 2.625076 325A 2.661933 326A 2.682744 327A 2.705271 328A 2.713376 329A 2.771173 330A 2.803996 331A 2.812055 332A 2.828623 333A 2.858112 334A 2.934839 335A 2.961523 336A 3.002617 337A 3.011654 338A 3.042882 339A 3.213616 340A 3.260456 341A 3.288741 342A 3.347656 343A 3.396077 344A 3.500475 345A 3.544727 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99820358855459 => Energetics <= Nuclear Repulsion Energy = 1327.8183676045896391 One-Electron Energy = -3796.9482552439922074 Two-Electron Energy = 1710.0613068561458476 DFT Exchange-Correlation Energy = -97.9296228052978250 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9982035885545884 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 : 3.9378656 -2.4549256 1.4829400 Dipole Y : 0.3169015 -1.9454814 -1.6285798 Dipole Z : -0.3329431 0.3147598 -0.0181833 Magnitude : 2.2026607 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:48:47 2023 Module time: user time = 160.15 seconds = 2.67 minutes system time = 0.78 seconds = 0.01 minutes total time = 161 seconds = 2.68 minutes Total time: user time = 8212.71 seconds = 136.88 minutes system time = 52.10 seconds = 0.87 minutes total time = 8278 seconds = 137.97 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:48:47 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.201063024707 -0.119542328946 0.037742335088 12.000000000000 C -3.598697165933 -0.029652676103 0.033009725723 12.000000000000 C -3.366678462979 2.434146923300 0.066272728093 12.000000000000 C -4.210061337250 1.230753428205 0.047280231151 12.000000000000 C -2.002834414091 2.278379580621 0.041918537853 12.000000000000 H -6.436477219520 1.033098304008 0.043481296356 1.007825032230 H -6.435119481341 3.715615166884 0.126402289153 1.007825032230 N -1.513900805434 -1.293977693260 0.085929738705 14.003074004430 N -1.448341560760 1.027895785487 0.028131011006 14.003074004430 H -3.915507042936 4.616830032156 0.130192477668 1.007825032230 C -5.543975092295 3.086285397901 0.098866293074 12.000000000000 H -1.286034377727 3.100428904606 0.026790470133 1.007825032230 H -4.185129494719 -0.951355915176 0.029970679575 1.007825032230 C -5.552798341406 1.668948181896 0.060063075689 12.000000000000 C -4.228700907849 3.571498270470 0.100819454658 12.000000000000 H -0.414538104893 0.960537208261 -0.017509902123 1.007825032230 H -2.037064238065 -2.149797353376 -0.022119534776 1.007825032230 H -0.488064719780 -1.297580283782 -0.038060578771 1.007825032230 C 2.064914183432 0.026014084447 -0.152585403015 12.000000000000 C 3.542735432821 0.030955773171 -0.144165680725 12.000000000000 C 3.436338763727 -2.393896003626 -0.009149472937 12.000000000000 C 4.208551745843 -1.157727721806 -0.067136902484 12.000000000000 C 2.025251910213 -2.314639206185 -0.037622538639 12.000000000000 H 1.428442812670 -3.236193721607 0.011527480573 1.007825032230 H 4.030474196319 1.005673007145 -0.188970882246 1.007825032230 O 1.431625053814 1.095699317819 -0.184635507615 15.994914619570 N 1.353562573068 -1.184594014435 -0.110953701747 14.003074004430 C 5.620451924892 -1.540303840251 -0.012124470449 12.000000000000 C 4.324263953610 -3.450522289188 0.076676527440 12.000000000000 C 5.672244472617 -2.913199114788 0.074333512955 12.000000000000 H 6.467227527647 -0.855644081922 -0.033832316671 1.007825032230 H 6.578167262647 -3.517957701524 0.132838603374 1.007825032230 H 4.062628497354 -4.509011821615 0.136000661099 1.007825032230 Nuclear repulsion = 1327.818367604589639 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682244 Total Blocks = 5036 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000838775745 0.004166543326 -0.000352362839 2 0.000650330146 -0.000877096245 0.000022149274 3 -0.003787237265 0.001053161312 0.000002430509 4 0.001195184531 0.000837701375 -0.000025320350 5 -0.001196227184 0.002063281341 0.000140366713 6 -0.000081317970 0.000186518435 -0.000330551524 7 0.000053496528 0.000502349763 0.000222983077 8 0.001671229221 -0.002507759141 -0.000241026971 9 -0.000568630472 -0.005255058576 0.000174485763 10 0.000827581602 0.002058488732 0.000259103129 11 -0.001462479793 -0.001665211452 0.000177987340 12 0.000250072128 -0.000015154539 -0.000286062879 13 -0.000273664224 -0.000361247070 -0.000193325349 14 0.000818232083 -0.000066353627 -0.000111832563 15 0.002264503402 -0.003075129525 -0.000069088053 16 0.001104561019 -0.000105184426 0.000318569758 17 0.000517443219 0.000703229054 0.000739585183 18 -0.001013112910 0.000322760001 0.000152039867 19 0.000717267494 -0.000770303773 -0.000267985615 20 0.001143019802 0.002612477429 -0.000255265340 21 0.001015702519 -0.002966125112 0.000256549580 22 -0.000457928262 -0.002319938844 0.000053571068 23 0.003138898513 -0.000627824988 0.000050564768 24 -0.000476153271 -0.000120009847 0.000292837543 25 -0.000338088626 -0.000425791367 -0.000002588458 26 -0.000208060974 0.001591905024 -0.000225180062 27 -0.001899589625 0.002018594340 -0.000614011049 28 0.000660203854 0.000712549311 0.000183771464 29 -0.003446825723 0.004671013726 -0.000249282111 30 -0.000531750978 -0.000609440283 0.000051576319 31 0.000609519745 -0.000040576885 0.000048159873 32 0.000595543770 -0.000650044795 0.000039142590 33 -0.000826548873 -0.000997134148 0.000016164583 *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:49:49 2023 Module time: user time = 60.58 seconds = 1.01 minutes system time = 0.53 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 8273.30 seconds = 137.89 minutes system time = 52.63 seconds = 0.88 minutes total time = 8340 seconds = 139.00 minutes ----------------------------------------- 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 -4.15940630 -0.22590226 0.07132268 6.000000 12.000000 -6.80055205 -0.05603544 0.06237934 6.000000 12.000000 -6.36210025 4.59987103 0.12523731 6.000000 12.000000 -7.95586290 2.32578691 0.08934669 6.000000 12.000000 -3.78480852 4.30551342 0.07921456 1.000000 1.007825 -12.16317916 1.95227286 0.08216774 1.000000 1.007825 -12.16061340 7.02149505 0.23886571 7.000000 14.003074 -2.86085790 -2.44526345 0.16238367 7.000000 14.003074 -2.73696889 1.94244152 0.05315991 1.000000 1.007825 -7.39923595 8.72454433 0.24602813 6.000000 12.000000 -10.47659457 5.83223415 0.18683022 1.000000 1.007825 -2.43025276 5.85896150 0.05062665 1.000000 1.007825 -7.90874854 -1.79780213 0.05663638 6.000000 12.000000 -10.49326810 3.15385498 0.11350276 6.000000 12.000000 -7.99108658 6.74915359 0.19052116 1.000000 1.007825 -0.78336349 1.81515226 -0.03308892 1.000000 1.007825 -3.84949351 -4.06252822 -0.04179986 1.000000 1.007825 -0.92230865 -2.45207136 -0.07192407 6.000000 12.000000 3.90212228 0.04915950 -0.28834462 6.000000 12.000000 6.69479970 0.05849793 -0.27243365 6.000000 12.000000 6.49373914 -4.52380782 -0.01729000 6.000000 12.000000 7.95301018 -2.18778832 -0.12687036 6.000000 12.000000 3.82717145 -4.37403418 -0.07109629 1.000000 1.007825 2.69936570 -6.11551982 0.02178378 1.000000 1.007825 7.61649239 1.90044656 -0.35710321 8.000000 15.994915 2.70537927 2.07057163 -0.34891054 7.000000 14.003074 2.55786256 -2.23855826 -0.20967211 6.000000 12.000000 10.62111484 -2.91075241 -0.02291193 6.000000 12.000000 8.17167457 -6.52054212 0.14489764 6.000000 12.000000 10.71898857 -5.50514848 0.14046998 1.000000 1.007825 12.22128882 -1.61693298 -0.06393381 1.000000 1.007825 12.43093453 -6.64797658 0.25102858 1.000000 1.007825 7.67725521 -8.52079744 0.25700400 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.159406 -2.201063 Y(1) = -0.225902 -0.119542 Z(1) = 0.071323 0.037742 X(2) = -6.800552 -3.598697 Y(2) = -0.056035 -0.029653 Z(2) = 0.062379 0.033010 X(3) = -6.362100 -3.366678 Y(3) = 4.599871 2.434147 Z(3) = 0.125237 0.066273 X(4) = -7.955863 -4.210061 Y(4) = 2.325787 1.230753 Z(4) = 0.089347 0.047280 X(5) = -3.784809 -2.002834 Y(5) = 4.305513 2.278380 Z(5) = 0.079215 0.041919 X(6) = -12.163179 -6.436477 Y(6) = 1.952273 1.033098 Z(6) = 0.082168 0.043481 X(7) = -12.160613 -6.435119 Y(7) = 7.021495 3.715615 Z(7) = 0.238866 0.126402 X(8) = -2.860858 -1.513901 Y(8) = -2.445263 -1.293978 Z(8) = 0.162384 0.085930 X(9) = -2.736969 -1.448342 Y(9) = 1.942442 1.027896 Z(9) = 0.053160 0.028131 X(10) = -7.399236 -3.915507 Y(10) = 8.724544 4.616830 Z(10) = 0.246028 0.130192 X(11) = -10.476595 -5.543975 Y(11) = 5.832234 3.086285 Z(11) = 0.186830 0.098866 X(12) = -2.430253 -1.286034 Y(12) = 5.858962 3.100429 Z(12) = 0.050627 0.026790 X(13) = -7.908749 -4.185129 Y(13) = -1.797802 -0.951356 Z(13) = 0.056636 0.029971 X(14) = -10.493268 -5.552798 Y(14) = 3.153855 1.668948 Z(14) = 0.113503 0.060063 X(15) = -7.991087 -4.228701 Y(15) = 6.749154 3.571498 Z(15) = 0.190521 0.100819 X(16) = -0.783363 -0.414538 Y(16) = 1.815152 0.960537 Z(16) = -0.033089 -0.017510 X(17) = -3.849494 -2.037064 Y(17) = -4.062528 -2.149797 Z(17) = -0.041800 -0.022120 X(18) = -0.922309 -0.488065 Y(18) = -2.452071 -1.297580 Z(18) = -0.071924 -0.038061 X(19) = 3.902122 2.064914 Y(19) = 0.049159 0.026014 Z(19) = -0.288345 -0.152585 X(20) = 6.694800 3.542735 Y(20) = 0.058498 0.030956 Z(20) = -0.272434 -0.144166 X(21) = 6.493739 3.436339 Y(21) = -4.523808 -2.393896 Z(21) = -0.017290 -0.009149 X(22) = 7.953010 4.208552 Y(22) = -2.187788 -1.157728 Z(22) = -0.126870 -0.067137 X(23) = 3.827171 2.025252 Y(23) = -4.374034 -2.314639 Z(23) = -0.071096 -0.037623 X(24) = 2.699366 1.428443 Y(24) = -6.115520 -3.236194 Z(24) = 0.021784 0.011527 X(25) = 7.616492 4.030474 Y(25) = 1.900447 1.005673 Z(25) = -0.357103 -0.188971 X(26) = 2.705379 1.431625 Y(26) = 2.070572 1.095699 Z(26) = -0.348911 -0.184636 X(27) = 2.557863 1.353563 Y(27) = -2.238558 -1.184594 Z(27) = -0.209672 -0.110954 X(28) = 10.621115 5.620452 Y(28) = -2.910752 -1.540304 Z(28) = -0.022912 -0.012124 X(29) = 8.171675 4.324264 Y(29) = -6.520542 -3.450522 Z(29) = 0.144898 0.076677 X(30) = 10.718989 5.672244 Y(30) = -5.505148 -2.913199 Z(30) = 0.140470 0.074334 X(31) = 12.221289 6.467228 Y(31) = -1.616933 -0.855644 Z(31) = -0.063934 -0.033832 X(32) = 12.430935 6.578167 Y(32) = -6.647977 -3.517958 Z(32) = 0.251029 0.132839 X(33) = 7.677255 4.062628 Y(33) = -8.520797 -4.509012 Z(33) = 0.257004 0.136001 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.20106 0.00691 0.00095 -2.20011 Y(1) -0.11954 -0.03433 0.00277 -0.11677 Z(1) 0.03774 0.00290 -0.00162 0.03613 X(2) -3.59870 -0.00536 -0.00265 -3.60135 Y(2) -0.02965 0.00723 0.00245 -0.02721 Z(2) 0.03301 -0.00018 0.00022 0.03323 X(3) -3.36668 0.03120 0.00073 -3.36595 Y(3) 2.43415 -0.00868 0.00292 2.43707 Z(3) 0.06627 -0.00002 0.00134 0.06761 X(4) -4.21006 -0.00985 -0.00018 -4.21024 Y(4) 1.23075 -0.00690 0.00393 1.23468 Z(4) 0.04728 0.00021 0.00173 0.04901 X(5) -2.00283 0.00986 0.00056 -2.00227 Y(5) 2.27838 -0.01700 -0.00157 2.27681 Z(5) 0.04192 -0.00116 0.00004 0.04195 X(6) -6.43648 0.00067 -0.00028 -6.43675 Y(6) 1.03310 -0.00154 0.00170 1.03480 Z(6) 0.04348 0.00272 0.00440 0.04789 X(7) -6.43512 -0.00044 -0.00150 -6.43662 Y(7) 3.71562 -0.00414 0.00150 3.71712 Z(7) 0.12640 -0.00184 -0.00609 0.12031 X(8) -1.51390 -0.01377 -0.00052 -1.51442 Y(8) -1.29398 0.02066 0.00145 -1.29253 Z(8) 0.08593 0.00199 -0.00363 0.08230 X(9) -1.44834 0.00468 0.00033 -1.44801 Y(9) 1.02790 0.04329 0.00419 1.03209 Z(9) 0.02813 -0.00144 -0.00335 0.02478 X(10) -3.91551 -0.00682 -0.00187 -3.91738 Y(10) 4.61683 -0.01696 0.00074 4.61757 Z(10) 0.13019 -0.00213 -0.00478 0.12542 X(11) -5.54398 0.01205 0.00147 -5.54250 Y(11) 3.08629 0.01372 0.00442 3.09071 Z(11) 0.09887 -0.00147 -0.00179 0.09708 X(12) -1.28603 -0.00206 0.00066 -1.28538 Y(12) 3.10043 0.00012 0.00390 3.10433 Z(12) 0.02679 0.00236 0.00449 0.03128 X(13) -4.18513 0.00225 -0.00107 -4.18620 Y(13) -0.95136 0.00298 0.00180 -0.94956 Z(13) 0.02997 0.00159 0.00363 0.03360 X(14) -5.55280 -0.00674 -0.00096 -5.55376 Y(14) 1.66895 0.00055 0.00363 1.67258 Z(14) 0.06006 0.00092 0.00199 0.06205 X(15) -4.22870 -0.01866 -0.00057 -4.22927 Y(15) 3.57150 0.02534 0.00082 3.57232 Z(15) 0.10082 0.00057 -0.00103 0.09979 X(16) -0.41454 -0.00910 -0.00112 -0.41566 Y(16) 0.96054 0.00087 0.00257 0.96310 Z(16) -0.01751 -0.00262 -0.00713 -0.02464 X(17) -2.03706 -0.00426 -0.00106 -2.03812 Y(17) -2.14980 -0.00579 0.00379 -2.14601 Z(17) -0.02212 -0.00609 -0.01150 -0.03362 X(18) -0.48806 0.00835 0.00093 -0.48713 Y(18) -1.29758 -0.00266 0.00120 -1.29638 Z(18) -0.03806 -0.00125 0.00954 -0.02852 X(19) 2.06491 -0.00591 -0.00153 2.06338 Y(19) 0.02601 0.00635 -0.00493 0.02108 Z(19) -0.15259 0.00221 0.00438 -0.14820 X(20) 3.54274 -0.00942 -0.00271 3.54002 Y(20) 0.03096 -0.02152 -0.00243 0.02852 Z(20) -0.14417 0.00210 0.00204 -0.14213 X(21) 3.43634 -0.00837 0.00297 3.43930 Y(21) -2.39390 0.02444 0.00169 -2.39221 Z(21) -0.00915 -0.00211 -0.00029 -0.00944 X(22) 4.20855 0.00377 0.00045 4.20900 Y(22) -1.15773 0.01911 -0.00019 -1.15792 Z(22) -0.06714 -0.00044 0.00017 -0.06696 X(23) 2.02525 -0.02586 0.00053 2.02579 Y(23) -2.31464 0.00517 -0.00450 -2.31914 Z(23) -0.03762 -0.00042 0.00054 -0.03708 X(24) 1.42844 0.00392 0.00307 1.43152 Y(24) -3.23619 0.00099 -0.00568 -3.24187 Z(24) 0.01153 -0.00241 -0.00863 0.00290 X(25) 4.03047 0.00279 -0.00353 4.02695 Y(25) 1.00567 0.00351 -0.00319 1.00249 Z(25) -0.18897 0.00002 -0.00156 -0.19053 X(26) 1.43163 0.00171 -0.00257 1.42905 Y(26) 1.09570 -0.01312 -0.00648 1.08922 Z(26) -0.18464 0.00186 0.00084 -0.18380 X(27) 1.35356 0.01565 0.00186 1.35542 Y(27) -1.18459 -0.01663 -0.00591 -1.19050 Z(27) -0.11095 0.00506 0.00626 -0.10469 X(28) 5.62045 -0.00544 -0.00106 5.61939 Y(28) -1.54030 -0.00587 0.00161 -1.53870 Z(28) -0.01212 -0.00151 -0.00191 -0.01403 X(29) 4.32426 0.02840 0.00589 4.33015 Y(29) -3.45052 -0.03848 -0.00310 -3.45362 Z(29) 0.07668 0.00205 -0.00130 0.07537 X(30) 5.67224 0.00438 0.00698 5.67922 Y(30) -2.91320 0.00502 0.00201 -2.91119 Z(30) 0.07433 -0.00042 -0.00128 0.07305 X(31) 6.46723 -0.00502 -0.00282 6.46441 Y(31) -0.85564 0.00033 0.00448 -0.85117 Z(31) -0.03383 -0.00040 -0.00126 -0.03509 X(32) 6.57817 -0.00491 0.00432 6.58249 Y(32) -3.51796 0.00536 0.00552 -3.51244 Z(32) 0.13284 -0.00032 -0.00183 0.13100 X(33) 4.06263 0.00681 0.00988 4.07250 Y(33) -4.50901 0.00822 -0.00182 -4.51083 Z(33) 0.13600 -0.00013 0.00174 0.13774 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 30 -856.99820359 -1.01e-04 5.26e-03 1.40e-03 o 2.17e-02 6.71e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2001098613 -0.1167700747 0.0361259538 C -3.6013479862 -0.0272064046 0.0332321096 C -3.3659517732 2.4370650414 0.0676096629 C -4.2102389951 1.2346793326 0.0490053326 C -2.0022706702 2.2768100991 0.0419539330 H -6.4367549031 1.0347993221 0.0478854401 H -6.4366213249 3.7171168506 0.1203125395 N -1.5144198690 -1.2925302492 0.0822997905 N -1.4480101722 1.0320886148 0.0247821402 H -3.9173806132 4.6175729269 0.1254167885 C -5.5425035644 3.0907095711 0.0970759304 H -1.2853787255 3.1043328712 0.0312764861 H -4.1861980040 -0.9495559091 0.0336012067 C -5.5537569381 1.6725825809 0.0620535609 C -4.2292669070 3.5723216157 0.0997889512 H -0.4156554590 0.9631026529 -0.0246411812 H -2.0381245475 -2.1460069545 -0.0336158970 H -0.4871336000 -1.2963841495 -0.0285242361 C 2.0633811776 0.0210820333 -0.1482034954 C 3.5400205275 0.0285239646 -0.1421262130 C 3.4393044792 -2.3922090152 -0.0094393614 C 4.2090034711 -1.1579172080 -0.0669648116 C 2.0257852601 -2.3191437679 -0.0370812824 H 1.4315171545 -3.2418735821 0.0029011122 H 4.0269477768 1.0024854191 -0.1905296787 O 1.4290531293 1.0892221989 -0.1837956822 N 1.3554219994 -1.1905029640 -0.1046918135 C 5.6193911265 -1.5386965572 -0.0140302106 C 4.3301504252 -3.4536213570 0.0753735365 C 5.6792221452 -2.9111867645 0.0730530445 H 6.4644106044 -0.8511672841 -0.0350917784 H 6.5824861930 -3.5124376540 0.1310039714 H 4.0725045377 -4.5108295792 0.1377365704 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.200559675171 -0.116859676308 0.036038498331 C -3.601797800025 -0.027296006237 0.033144654157 C -3.366401587010 2.436975439744 0.067522207453 C -4.210688808985 1.234589731018 0.048917877204 C -2.002720483994 2.276720497451 0.041866477568 H -6.437204716973 1.034709720460 0.047797984654 H -6.437071138767 3.717027248993 0.120225084078 N -1.514869682815 -1.292619850807 0.082212335057 N -1.448459986012 1.031999013201 0.024694684812 H -3.917830427008 4.617483325252 0.125329333052 C -5.542953378248 3.090619969493 0.096988474951 H -1.285828539335 3.104243269545 0.031189030647 H -4.186647817858 -0.949645510723 0.033513751296 C -5.554206751943 1.672492979311 0.061966105440 C -4.229716720858 3.572232014120 0.099701495752 H -0.416105272880 0.963013051251 -0.024728636624 H -2.038574361380 -2.146096556114 -0.033703352442 H -0.487583413825 -1.296473751143 -0.028611691580 C 2.062931363732 0.020992431687 -0.148290950859 C 3.539570713700 0.028434362946 -0.142213668427 C 3.438854665336 -2.392298616820 -0.009526816783 C 4.208553657298 -1.158006809594 -0.067052267053 C 2.025335446278 -2.319233369557 -0.037168737818 H 1.431067340636 -3.241963183740 0.002813656736 H 4.026497962959 1.002395817442 -0.190617134149 O 1.428603315437 1.089132597298 -0.183883137667 N 1.354972185582 -1.190592565615 -0.104779268909 C 5.618941312654 -1.538786158848 -0.014117666010 C 4.329700611358 -3.453710958651 0.075286081086 C 5.678772331408 -2.911276366128 0.072965589051 H 6.463960790576 -0.851256885735 -0.035179233882 H 6.582036379195 -3.512527255668 0.130916516014 H 4.072054723872 -4.510919180855 0.137649114925 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:49:49 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.200559675171 -0.116859676308 0.036038498331 12.000000000000 C -3.601797800025 -0.027296006237 0.033144654157 12.000000000000 C -3.366401587010 2.436975439744 0.067522207453 12.000000000000 C -4.210688808985 1.234589731018 0.048917877204 12.000000000000 C -2.002720483994 2.276720497451 0.041866477568 12.000000000000 H -6.437204716973 1.034709720460 0.047797984654 1.007825032230 H -6.437071138767 3.717027248993 0.120225084078 1.007825032230 N -1.514869682815 -1.292619850807 0.082212335057 14.003074004430 N -1.448459986012 1.031999013201 0.024694684812 14.003074004430 H -3.917830427008 4.617483325252 0.125329333052 1.007825032230 C -5.542953378248 3.090619969493 0.096988474951 12.000000000000 H -1.285828539335 3.104243269545 0.031189030647 1.007825032230 H -4.186647817858 -0.949645510723 0.033513751296 1.007825032230 C -5.554206751943 1.672492979311 0.061966105440 12.000000000000 C -4.229716720858 3.572232014120 0.099701495752 12.000000000000 H -0.416105272880 0.963013051251 -0.024728636624 1.007825032230 H -2.038574361380 -2.146096556114 -0.033703352442 1.007825032230 H -0.487583413825 -1.296473751143 -0.028611691580 1.007825032230 C 2.062931363732 0.020992431687 -0.148290950859 12.000000000000 C 3.539570713700 0.028434362946 -0.142213668427 12.000000000000 C 3.438854665336 -2.392298616820 -0.009526816783 12.000000000000 C 4.208553657298 -1.158006809594 -0.067052267053 12.000000000000 C 2.025335446278 -2.319233369557 -0.037168737818 12.000000000000 H 1.431067340636 -3.241963183740 0.002813656736 1.007825032230 H 4.026497962959 1.002395817442 -0.190617134149 1.007825032230 O 1.428603315437 1.089132597298 -0.183883137667 15.994914619570 N 1.354972185582 -1.190592565615 -0.104779268909 14.003074004430 C 5.618941312654 -1.538786158848 -0.014117666010 12.000000000000 C 4.329700611358 -3.453710958651 0.075286081086 12.000000000000 C 5.678772331408 -2.911276366128 0.072965589051 12.000000000000 H 6.463960790576 -0.851256885735 -0.035179233882 1.007825032230 H 6.582036379195 -3.512527255668 0.130916516014 1.007825032230 H 4.072054723872 -4.510919180855 0.137649114925 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04725 B = 0.00399 C = 0.00368 [cm^-1] Rotational constants: A = 1416.51543 B = 119.67208 C = 110.41373 [MHz] Nuclear repulsion = 1327.834851570085902 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682251 Total Blocks = 5017 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.037 GiB; user supplied 45.802 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46900 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.8836 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.093 [GiB]. Minimum eigenvalue in the overlap matrix is 4.2048158169E-04. Reciprocal condition number of the overlap matrix is 7.0000864318E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00266461668184 -8.57003e+02 9.43966e-05 @DF-RKS iter 1: -856.99819629646765 4.46832e-03 3.42558e-05 DIIS @DF-RKS iter 2: -856.98898948492820 9.20681e-03 2.64899e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99682040185155 -7.83092e-03 1.06063e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99817460397912 -1.35420e-03 2.95448e-05 DIIS @DF-RKS iter 5: -856.99826714370488 -9.25397e-05 1.37512e-05 DIIS @DF-RKS iter 6: -856.99829080700579 -2.36633e-05 4.14263e-06 DIIS @DF-RKS iter 7: -856.99829313388693 -2.32688e-06 8.10910e-07 DIIS @DF-RKS iter 8: -856.99829321916047 -8.52735e-08 2.47386e-07 DIIS @DF-RKS iter 9: -856.99829321170807 7.45240e-09 2.88132e-07 DIIS @DF-RKS iter 10: -856.99829322355163 -1.18436e-08 7.05959e-08 DIIS @DF-RKS iter 11: -856.99829322427479 -7.23162e-10 5.11177e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000123714 ; deviation = 1.237e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136026 2A -14.382339 3A -14.341020 4A -14.337306 5A -10.297543 6A -10.274750 7A -10.255829 8A -10.236476 9A -10.222205 10A -10.219940 11A -10.219110 12A -10.210356 13A -10.209304 14A -10.201746 15A -10.186903 16A -10.184136 17A -10.176884 18A -10.170186 19A -10.164134 20A -10.159104 21A -1.047322 22A -0.993584 23A -0.940518 24A -0.904837 25A -0.883648 26A -0.851380 27A -0.788381 28A -0.767611 29A -0.749827 30A -0.739363 31A -0.693737 32A -0.680272 33A -0.645377 34A -0.636023 35A -0.604562 36A -0.591581 37A -0.570011 38A -0.565047 39A -0.541534 40A -0.538739 41A -0.513454 42A -0.497784 43A -0.494576 44A -0.479224 45A -0.474836 46A -0.454990 47A -0.447530 48A -0.440461 49A -0.436867 50A -0.435421 51A -0.431810 52A -0.407255 53A -0.402122 54A -0.387212 55A -0.384903 56A -0.370214 57A -0.368528 58A -0.361340 59A -0.352267 60A -0.335356 61A -0.331669 62A -0.320113 63A -0.297056 64A -0.279174 65A -0.269593 66A -0.250044 67A -0.238041 68A -0.215399 69A -0.153764 Virtual: 70A -0.139595 71A -0.036587 72A -0.026450 73A 0.024848 74A 0.031209 75A 0.053550 76A 0.058330 77A 0.070324 78A 0.079683 79A 0.086870 80A 0.088335 81A 0.098166 82A 0.100954 83A 0.106791 84A 0.117141 85A 0.119915 86A 0.134466 87A 0.145888 88A 0.150125 89A 0.160325 90A 0.165055 91A 0.167140 92A 0.199125 93A 0.204732 94A 0.221284 95A 0.236281 96A 0.250074 97A 0.252608 98A 0.271058 99A 0.280358 100A 0.286333 101A 0.296379 102A 0.306601 103A 0.319899 104A 0.321250 105A 0.345859 106A 0.370953 107A 0.383095 108A 0.388632 109A 0.391323 110A 0.405246 111A 0.411951 112A 0.417366 113A 0.424589 114A 0.430541 115A 0.440800 116A 0.453426 117A 0.461183 118A 0.472534 119A 0.473113 120A 0.477040 121A 0.482866 122A 0.483536 123A 0.488100 124A 0.495147 125A 0.501874 126A 0.504598 127A 0.509990 128A 0.510075 129A 0.513230 130A 0.518663 131A 0.522501 132A 0.539181 133A 0.541838 134A 0.550771 135A 0.551940 136A 0.562967 137A 0.564725 138A 0.585953 139A 0.587678 140A 0.595331 141A 0.599182 142A 0.608310 143A 0.614007 144A 0.618244 145A 0.623528 146A 0.631042 147A 0.643590 148A 0.652511 149A 0.662508 150A 0.677006 151A 0.680687 152A 0.682504 153A 0.692460 154A 0.698497 155A 0.704242 156A 0.705862 157A 0.716877 158A 0.720626 159A 0.723417 160A 0.735244 161A 0.759118 162A 0.771088 163A 0.806604 164A 0.813354 165A 0.817201 166A 0.832473 167A 0.836376 168A 0.846168 169A 0.857050 170A 0.864680 171A 0.877460 172A 0.881947 173A 0.891819 174A 0.897510 175A 0.912945 176A 0.919231 177A 0.923435 178A 0.927544 179A 0.945702 180A 0.953852 181A 0.962619 182A 0.964527 183A 0.991469 184A 0.995289 185A 1.000511 186A 1.010896 187A 1.018707 188A 1.019148 189A 1.031163 190A 1.033162 191A 1.038362 192A 1.039507 193A 1.048616 194A 1.053433 195A 1.058301 196A 1.065380 197A 1.079567 198A 1.105446 199A 1.107814 200A 1.111335 201A 1.129235 202A 1.152707 203A 1.158553 204A 1.169606 205A 1.182640 206A 1.184668 207A 1.193997 208A 1.203139 209A 1.226183 210A 1.244082 211A 1.255022 212A 1.289951 213A 1.297062 214A 1.314902 215A 1.323777 216A 1.347071 217A 1.363302 218A 1.379739 219A 1.390982 220A 1.399808 221A 1.417546 222A 1.423624 223A 1.436087 224A 1.443910 225A 1.449473 226A 1.470986 227A 1.472982 228A 1.494758 229A 1.497708 230A 1.508866 231A 1.511750 232A 1.524499 233A 1.526041 234A 1.540850 235A 1.544791 236A 1.551364 237A 1.557042 238A 1.558134 239A 1.574205 240A 1.589699 241A 1.596947 242A 1.612012 243A 1.615434 244A 1.623552 245A 1.633998 246A 1.635627 247A 1.637673 248A 1.661001 249A 1.673863 250A 1.679875 251A 1.683079 252A 1.687034 253A 1.691010 254A 1.696141 255A 1.701025 256A 1.705951 257A 1.740179 258A 1.743553 259A 1.745051 260A 1.746427 261A 1.769992 262A 1.781097 263A 1.785071 264A 1.796712 265A 1.800886 266A 1.804056 267A 1.817268 268A 1.822400 269A 1.828531 270A 1.855298 271A 1.869359 272A 1.873128 273A 1.879182 274A 1.882917 275A 1.899605 276A 1.905496 277A 1.924809 278A 1.938903 279A 1.958904 280A 1.974646 281A 2.012200 282A 2.025679 283A 2.037686 284A 2.046992 285A 2.056569 286A 2.059737 287A 2.069166 288A 2.081851 289A 2.090711 290A 2.102605 291A 2.122693 292A 2.136175 293A 2.138909 294A 2.150019 295A 2.159369 296A 2.170277 297A 2.180122 298A 2.190289 299A 2.208107 300A 2.219228 301A 2.246403 302A 2.248707 303A 2.255747 304A 2.277993 305A 2.285415 306A 2.330799 307A 2.363569 308A 2.384306 309A 2.397581 310A 2.419639 311A 2.435068 312A 2.440054 313A 2.450714 314A 2.462852 315A 2.472360 316A 2.479228 317A 2.491072 318A 2.504620 319A 2.506503 320A 2.531195 321A 2.546073 322A 2.603130 323A 2.608613 324A 2.625768 325A 2.663531 326A 2.682726 327A 2.705952 328A 2.713843 329A 2.770871 330A 2.803611 331A 2.812957 332A 2.829293 333A 2.857176 334A 2.935515 335A 2.962919 336A 3.003529 337A 3.013216 338A 3.043835 339A 3.215225 340A 3.261189 341A 3.288990 342A 3.349990 343A 3.397987 344A 3.502174 345A 3.544464 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99829322427479 => Energetics <= Nuclear Repulsion Energy = 1327.8348515700859025 One-Electron Energy = -3796.9718561581980794 Two-Electron Energy = 1710.0711040332066659 DFT Exchange-Correlation Energy = -97.9323926693692499 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9982932242747893 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 : 3.9268700 -2.4551605 1.4717095 Dipole Y : 0.3044119 -1.9311228 -1.6267109 Dipole Z : -0.3172782 0.2959079 -0.0213703 Magnitude : 2.1937580 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:52:27 2023 Module time: user time = 157.52 seconds = 2.63 minutes system time = 0.75 seconds = 0.01 minutes total time = 158 seconds = 2.63 minutes Total time: user time = 8431.07 seconds = 140.52 minutes system time = 53.38 seconds = 0.89 minutes total time = 8498 seconds = 141.63 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:52:27 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.200559675171 -0.116859676308 0.036038498331 12.000000000000 C -3.601797800025 -0.027296006237 0.033144654157 12.000000000000 C -3.366401587010 2.436975439744 0.067522207453 12.000000000000 C -4.210688808985 1.234589731018 0.048917877204 12.000000000000 C -2.002720483994 2.276720497451 0.041866477568 12.000000000000 H -6.437204716973 1.034709720460 0.047797984654 1.007825032230 H -6.437071138767 3.717027248993 0.120225084078 1.007825032230 N -1.514869682815 -1.292619850807 0.082212335057 14.003074004430 N -1.448459986012 1.031999013201 0.024694684812 14.003074004430 H -3.917830427008 4.617483325252 0.125329333052 1.007825032230 C -5.542953378248 3.090619969493 0.096988474951 12.000000000000 H -1.285828539335 3.104243269545 0.031189030647 1.007825032230 H -4.186647817858 -0.949645510723 0.033513751296 1.007825032230 C -5.554206751943 1.672492979311 0.061966105440 12.000000000000 C -4.229716720858 3.572232014120 0.099701495752 12.000000000000 H -0.416105272880 0.963013051251 -0.024728636624 1.007825032230 H -2.038574361380 -2.146096556114 -0.033703352442 1.007825032230 H -0.487583413825 -1.296473751143 -0.028611691580 1.007825032230 C 2.062931363732 0.020992431687 -0.148290950859 12.000000000000 C 3.539570713700 0.028434362946 -0.142213668427 12.000000000000 C 3.438854665336 -2.392298616820 -0.009526816783 12.000000000000 C 4.208553657298 -1.158006809594 -0.067052267053 12.000000000000 C 2.025335446278 -2.319233369557 -0.037168737818 12.000000000000 H 1.431067340636 -3.241963183740 0.002813656736 1.007825032230 H 4.026497962959 1.002395817442 -0.190617134149 1.007825032230 O 1.428603315437 1.089132597298 -0.183883137667 15.994914619570 N 1.354972185582 -1.190592565615 -0.104779268909 14.003074004430 C 5.618941312654 -1.538786158848 -0.014117666010 12.000000000000 C 4.329700611358 -3.453710958651 0.075286081086 12.000000000000 C 5.678772331408 -2.911276366128 0.072965589051 12.000000000000 H 6.463960790576 -0.851256885735 -0.035179233882 1.007825032230 H 6.582036379195 -3.512527255668 0.130916516014 1.007825032230 H 4.072054723872 -4.510919180855 0.137649114925 1.007825032230 Nuclear repulsion = 1327.834851570085902 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682251 Total Blocks = 5017 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.001921819494 0.004473097776 -0.000159569070 2 -0.002803284658 -0.001474170902 -0.000238781383 3 -0.003625598711 0.002700514392 0.000224684433 4 0.001956644465 0.001831037542 0.000068182375 5 -0.001503982682 -0.005054023101 -0.000073439546 6 -0.000292472747 -0.000243386342 -0.000256760536 7 -0.000650792968 0.000288941831 0.000127581581 8 0.001510637089 -0.004115499402 -0.000386208160 9 -0.000488630955 -0.000611117698 0.000015983172 10 0.000557117157 0.001648163571 0.000191495621 11 0.001657745074 0.000240045875 0.000114503446 12 0.001792192624 0.002167193560 -0.000084140489 13 -0.000054738373 -0.000328486271 -0.000122082884 14 0.000148477509 -0.000032531480 -0.000031850912 15 0.000278564332 -0.005171698537 -0.000071128693 16 0.000030137117 -0.000215827666 0.000152644084 17 0.000759963245 0.001401109197 0.000693665916 18 -0.001159974295 0.000535195042 0.000471062443 19 0.000068794537 -0.000156753420 -0.000140761116 20 0.000684537559 0.002180799075 -0.000111093349 21 0.000688834688 0.003450668689 -0.000107362876 22 0.000094635892 -0.001917147527 0.000008894383 23 -0.000393391172 -0.000229980933 0.000170104391 24 -0.000332117766 0.000252262072 -0.000097914399 25 -0.000453300918 -0.001089476576 -0.000098025196 26 0.000563555717 0.000570898756 -0.000307709018 27 0.000483522118 0.000605057095 -0.000348989097 28 -0.001831820266 0.000248648679 0.000002700493 29 -0.002992137117 -0.001299568234 -0.000102794458 30 0.004608519636 -0.001528861655 0.000383249686 31 0.000766827807 0.000061296498 0.000096219262 32 -0.001935346904 0.000650303124 -0.000113069558 33 -0.000234681431 0.000201026497 0.000105642177 *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:53:29 2023 Module time: user time = 60.44 seconds = 1.01 minutes system time = 0.57 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 8491.51 seconds = 141.53 minutes system time = 53.95 seconds = 0.90 minutes total time = 8560 seconds = 142.67 minutes ----------------------------------------- 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 -4.15845511 -0.22083278 0.06810289 6.000000 12.000000 -6.80641140 -0.05158198 0.06263432 6.000000 12.000000 -6.36157703 4.60521616 0.12759848 6.000000 12.000000 -7.95704865 2.33303647 0.09244139 6.000000 12.000000 -3.78459322 4.30237820 0.07911618 1.000000 1.007825 -12.16455393 1.95531799 0.09032510 1.000000 1.007825 -12.16430150 7.02416350 0.22719248 7.000000 14.003074 -2.86268882 -2.44269750 0.15535880 7.000000 14.003074 -2.73719268 1.95019550 0.04666619 1.000000 1.007825 -7.40362651 8.72577887 0.23683811 6.000000 12.000000 -10.47466381 5.84042530 0.18328165 1.000000 1.007825 -2.42986378 5.86616961 0.05893873 1.000000 1.007825 -7.91161776 -1.79456993 0.06333181 6.000000 12.000000 -10.49592961 3.16055368 0.11709897 6.000000 12.000000 -7.99300619 6.75054016 0.18840852 1.000000 1.007825 -0.78632501 1.81983092 -0.04673035 1.000000 1.007825 -3.85234723 -4.05553473 -0.06369011 1.000000 1.007825 -0.92139912 -2.44998032 -0.05406826 6.000000 12.000000 3.89837529 0.03966995 -0.28022928 6.000000 12.000000 6.68881925 0.05373316 -0.26874488 6.000000 12.000000 6.49849350 -4.52078920 -0.01800307 6.000000 12.000000 7.95301380 -2.18831572 -0.12671042 6.000000 12.000000 3.82732931 -4.38271589 -0.07023873 1.000000 1.007825 2.70432534 -6.12642253 0.00531704 1.000000 1.007825 7.60897839 1.89425356 -0.36021418 8.000000 15.994915 2.69966901 2.05816232 -0.34748877 7.000000 14.003074 2.56052634 -2.24989388 -0.19800412 6.000000 12.000000 10.61826020 -2.90788441 -0.02667852 6.000000 12.000000 8.18194836 -6.52656783 0.14227007 6.000000 12.000000 10.73132444 -5.50151501 0.13788498 1.000000 1.007825 12.21511558 -1.60864238 -0.06647912 1.000000 1.007825 12.43824610 -6.63771452 0.24739636 1.000000 1.007825 7.69506820 -8.52440183 0.26011913 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.158455 -2.200560 Y(1) = -0.220833 -0.116860 Z(1) = 0.068103 0.036038 X(2) = -6.806411 -3.601798 Y(2) = -0.051582 -0.027296 Z(2) = 0.062634 0.033145 X(3) = -6.361577 -3.366402 Y(3) = 4.605216 2.436975 Z(3) = 0.127598 0.067522 X(4) = -7.957049 -4.210689 Y(4) = 2.333036 1.234590 Z(4) = 0.092441 0.048918 X(5) = -3.784593 -2.002720 Y(5) = 4.302378 2.276720 Z(5) = 0.079116 0.041866 X(6) = -12.164554 -6.437205 Y(6) = 1.955318 1.034710 Z(6) = 0.090325 0.047798 X(7) = -12.164302 -6.437071 Y(7) = 7.024164 3.717027 Z(7) = 0.227192 0.120225 X(8) = -2.862689 -1.514870 Y(8) = -2.442698 -1.292620 Z(8) = 0.155359 0.082212 X(9) = -2.737193 -1.448460 Y(9) = 1.950195 1.031999 Z(9) = 0.046666 0.024695 X(10) = -7.403627 -3.917830 Y(10) = 8.725779 4.617483 Z(10) = 0.236838 0.125329 X(11) = -10.474664 -5.542953 Y(11) = 5.840425 3.090620 Z(11) = 0.183282 0.096988 X(12) = -2.429864 -1.285829 Y(12) = 5.866170 3.104243 Z(12) = 0.058939 0.031189 X(13) = -7.911618 -4.186648 Y(13) = -1.794570 -0.949646 Z(13) = 0.063332 0.033514 X(14) = -10.495930 -5.554207 Y(14) = 3.160554 1.672493 Z(14) = 0.117099 0.061966 X(15) = -7.993006 -4.229717 Y(15) = 6.750540 3.572232 Z(15) = 0.188409 0.099701 X(16) = -0.786325 -0.416105 Y(16) = 1.819831 0.963013 Z(16) = -0.046730 -0.024729 X(17) = -3.852347 -2.038574 Y(17) = -4.055535 -2.146097 Z(17) = -0.063690 -0.033703 X(18) = -0.921399 -0.487583 Y(18) = -2.449980 -1.296474 Z(18) = -0.054068 -0.028612 X(19) = 3.898375 2.062931 Y(19) = 0.039670 0.020992 Z(19) = -0.280229 -0.148291 X(20) = 6.688819 3.539571 Y(20) = 0.053733 0.028434 Z(20) = -0.268745 -0.142214 X(21) = 6.498494 3.438855 Y(21) = -4.520789 -2.392299 Z(21) = -0.018003 -0.009527 X(22) = 7.953014 4.208554 Y(22) = -2.188316 -1.158007 Z(22) = -0.126710 -0.067052 X(23) = 3.827329 2.025335 Y(23) = -4.382716 -2.319233 Z(23) = -0.070239 -0.037169 X(24) = 2.704325 1.431067 Y(24) = -6.126423 -3.241963 Z(24) = 0.005317 0.002814 X(25) = 7.608978 4.026498 Y(25) = 1.894254 1.002396 Z(25) = -0.360214 -0.190617 X(26) = 2.699669 1.428603 Y(26) = 2.058162 1.089133 Z(26) = -0.347489 -0.183883 X(27) = 2.560526 1.354972 Y(27) = -2.249894 -1.190593 Z(27) = -0.198004 -0.104779 X(28) = 10.618260 5.618941 Y(28) = -2.907884 -1.538786 Z(28) = -0.026679 -0.014118 X(29) = 8.181948 4.329701 Y(29) = -6.526568 -3.453711 Z(29) = 0.142270 0.075286 X(30) = 10.731324 5.678772 Y(30) = -5.501515 -2.911276 Z(30) = 0.137885 0.072966 X(31) = 12.215116 6.463961 Y(31) = -1.608642 -0.851257 Z(31) = -0.066479 -0.035179 X(32) = 12.438246 6.582036 Y(32) = -6.637715 -3.512527 Z(32) = 0.247396 0.130917 X(33) = 7.695068 4.072055 Y(33) = -8.524402 -4.510919 Z(33) = 0.260119 0.137649 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.20056 -0.01583 -0.00108 -2.20164 Y(1) -0.11686 -0.03685 0.00042 -0.11644 Z(1) 0.03604 0.00131 -0.00122 0.03482 X(2) -3.60180 0.02310 -0.00025 -3.60205 Y(2) -0.02730 0.01215 0.00446 -0.02283 Z(2) 0.03314 0.00197 0.00079 0.03393 X(3) -3.36640 0.02987 0.00199 -3.36441 Y(3) 2.43698 -0.02225 -0.00035 2.43662 Z(3) 0.06752 -0.00185 0.00078 0.06830 X(4) -4.21069 -0.01612 -0.00279 -4.21347 Y(4) 1.23459 -0.01509 0.00253 1.23712 Z(4) 0.04892 -0.00056 0.00154 0.05046 X(5) -2.00272 0.01239 0.00069 -2.00203 Y(5) 2.27672 0.04164 0.00418 2.28090 Z(5) 0.04187 0.00061 0.00028 0.04215 X(6) -6.43720 0.00241 -0.00196 -6.43917 Y(6) 1.03471 0.00201 0.00208 1.03679 Z(6) 0.04780 0.00212 0.00429 0.05209 X(7) -6.43707 0.00536 -0.00313 -6.44020 Y(7) 3.71703 -0.00238 0.00281 3.71984 Z(7) 0.12023 -0.00105 -0.00592 0.11431 X(8) -1.51487 -0.01245 -0.00186 -1.51673 Y(8) -1.29262 0.03391 0.00451 -1.28811 Z(8) 0.08221 0.00318 -0.00380 0.07841 X(9) -1.44846 0.00403 -0.00168 -1.45014 Y(9) 1.03200 0.00503 0.00340 1.03540 Z(9) 0.02469 -0.00013 -0.00298 0.02171 X(10) -3.91783 -0.00459 -0.00311 -3.92094 Y(10) 4.61748 -0.01358 -0.00001 4.61747 Z(10) 0.12533 -0.00158 -0.00493 0.12040 X(11) -5.54295 -0.01366 -0.00055 -5.54351 Y(11) 3.09062 -0.00198 0.00340 3.09402 Z(11) 0.09699 -0.00094 -0.00199 0.09500 X(12) -1.28583 -0.01477 -0.00226 -1.28809 Y(12) 3.10424 -0.01785 0.00119 3.10544 Z(12) 0.03119 0.00069 0.00400 0.03519 X(13) -4.18665 0.00045 -0.00242 -4.18907 Y(13) -0.94965 0.00271 0.00165 -0.94799 Z(13) 0.03351 0.00101 0.00368 0.03720 X(14) -5.55421 -0.00122 -0.00068 -5.55489 Y(14) 1.67249 0.00027 0.00283 1.67532 Z(14) 0.06197 0.00026 0.00195 0.06392 X(15) -4.22972 -0.00230 0.00184 -4.22788 Y(15) 3.57223 0.04261 0.00485 3.57708 Z(15) 0.09970 0.00059 -0.00109 0.09861 X(16) -0.41611 -0.00025 -0.00323 -0.41933 Y(16) 0.96301 0.00178 0.00222 0.96523 Z(16) -0.02473 -0.00126 -0.00652 -0.03125 X(17) -2.03857 -0.00626 -0.00280 -2.04137 Y(17) -2.14610 -0.01154 0.00075 -2.14534 Z(17) -0.03370 -0.00571 -0.01190 -0.04561 X(18) -0.48758 0.00956 -0.00004 -0.48762 Y(18) -1.29647 -0.00441 0.00058 -1.29589 Z(18) -0.02861 -0.00388 0.00842 -0.02019 X(19) 2.06293 -0.00057 -0.00138 2.06156 Y(19) 0.02099 0.00129 -0.00407 0.01692 Z(19) -0.14829 0.00116 0.00365 -0.14465 X(20) 3.53957 -0.00564 -0.00221 3.53737 Y(20) 0.02843 -0.01797 -0.00327 0.02517 Z(20) -0.14221 0.00092 0.00180 -0.14041 X(21) 3.43885 -0.00568 0.00192 3.44078 Y(21) -2.39230 -0.02843 -0.00291 -2.39521 Z(21) -0.00953 0.00088 -0.00005 -0.00957 X(22) 4.20855 -0.00078 0.00197 4.21053 Y(22) -1.15801 0.01579 0.00015 -1.15786 Z(22) -0.06705 -0.00007 0.00043 -0.06662 X(23) 2.02534 0.00324 0.00237 2.02771 Y(23) -2.31923 0.00189 -0.00533 -2.32457 Z(23) -0.03717 -0.00140 -0.00024 -0.03740 X(24) 1.43107 0.00274 0.00345 1.43451 Y(24) -3.24196 -0.00208 -0.00605 -3.24801 Z(24) 0.00281 0.00081 -0.00737 -0.00455 X(25) 4.02650 0.00373 -0.00310 4.02340 Y(25) 1.00240 0.00898 -0.00272 0.99968 Z(25) -0.19062 0.00081 -0.00121 -0.19183 X(26) 1.42860 -0.00464 -0.00296 1.42564 Y(26) 1.08913 -0.00470 -0.00743 1.08171 Z(26) -0.18388 0.00254 0.00139 -0.18249 X(27) 1.35497 -0.00398 -0.00003 1.35494 Y(27) -1.19059 -0.00498 -0.00514 -1.19573 Z(27) -0.10478 0.00288 0.00586 -0.09892 X(28) 5.61894 0.01509 -0.00002 5.61892 Y(28) -1.53879 -0.00205 0.00291 -1.53588 Z(28) -0.01412 -0.00002 -0.00184 -0.01595 X(29) 4.32970 0.02465 0.00902 4.33872 Y(29) -3.45371 0.01071 0.00097 -3.45274 Z(29) 0.07529 0.00085 -0.00091 0.07438 X(30) 5.67877 -0.03797 0.00278 5.68156 Y(30) -2.91128 0.01260 0.00386 -2.90742 Z(30) 0.07297 -0.00316 -0.00192 0.07105 X(31) 6.46396 -0.00632 -0.00316 6.46080 Y(31) -0.85126 -0.00051 0.00260 -0.84866 Z(31) -0.03518 -0.00079 -0.00130 -0.03648 X(32) 6.58204 0.01594 0.00591 6.58795 Y(32) -3.51253 -0.00536 0.00366 -3.50887 Z(32) 0.13092 0.00093 -0.00184 0.12908 X(33) 4.07205 0.00193 0.00850 4.08056 Y(33) -4.51092 -0.00166 -0.00399 -4.51490 Z(33) 0.13765 -0.00087 0.00123 0.13888 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 31 -856.99829322 -8.96e-05 5.17e-03 1.50e-03 o 2.25e-02 6.71e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2016350418 -0.1164402200 0.0348234147 C -3.6020462949 -0.0228346059 0.0339298099 C -3.3644138167 2.4366229864 0.0683030531 C -4.2134743542 1.2371242182 0.0504614892 C -2.0020268391 2.2809005758 0.0421460186 H -6.4391651686 1.0367886856 0.0520884104 H -6.4402042022 3.7198380057 0.1143092007 N -1.5167297023 -1.2881082639 0.0784109177 N -1.4501422683 1.0353973550 0.0217143803 H -3.9209378850 4.6174722323 0.1203974305 C -5.5435072599 3.0940213520 0.0949995499 H -1.2880876126 3.1054373130 0.0351918958 H -4.1890698942 -0.9479918648 0.0371965849 C -5.5548889529 1.6753223105 0.0639174161 C -4.2278778464 3.5770801949 0.0986124420 H -0.4193316832 0.9652329264 -0.0312484974 H -2.0413706301 -2.1453436942 -0.0456073868 H -0.4876234905 -1.2958894971 -0.0201945048 C 2.0615554214 0.0169230523 -0.1446450934 C 3.5373655535 0.0251677853 -0.1404123345 C 3.4407754538 -2.3952134520 -0.0095734667 C 4.2105266963 -1.1578561351 -0.0666207192 C 2.0277065173 -2.3245670512 -0.0374037625 H 1.4345145549 -3.2480124946 -0.0045548558 H 4.0233986147 0.9996793962 -0.1918255096 O 1.4256444877 1.0817066573 -0.1824890971 N 1.3549442032 -1.1957313263 -0.0989165327 C 5.6189187408 -1.5358783425 -0.0159530093 C 4.3387165925 -3.4527449239 0.0743756026 C 5.6815556951 -2.9074211332 0.0710473959 H 6.4607962383 -0.8486553615 -0.0364751084 H 6.5879511368 -3.5088663544 0.1290764761 H 4.0805579457 -4.5149048724 0.1388822890 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.201858914528 -0.116821303127 0.034771401844 C -3.602270167623 -0.023215688969 0.033877796998 C -3.364637689496 2.436241903325 0.068251040244 C -4.213698226921 1.236743135106 0.050409476331 C -2.002250711868 2.280519492670 0.042094005743 H -6.439389041354 1.036407602444 0.052036397515 H -6.440428074926 3.719456922631 0.114257187869 N -1.516953575015 -1.288489347016 0.078358904799 N -1.450366141080 1.035016271935 0.021662367422 H -3.921161757790 4.617091149169 0.120345417615 C -5.543731132658 3.093640268858 0.094947537057 H -1.288311485357 3.105056229874 0.035139882932 H -4.189293766921 -0.948372947927 0.037144572050 C -5.555112825687 1.674941227406 0.063865403206 C -4.228101719129 3.576699111822 0.098560429186 H -0.419555555952 0.964851843323 -0.031300510293 H -2.041594502899 -2.145724777358 -0.045659399695 H -0.487847363220 -1.296270580239 -0.020246517613 C 2.061331548643 0.016541969199 -0.144697106239 C 3.537141680778 0.024786702224 -0.140464347378 C 3.440551581080 -2.395594535077 -0.009625479518 C 4.210302823560 -1.158237218214 -0.066672732063 C 2.027482644528 -2.324948134275 -0.037455775401 H 1.434290682129 -3.248393577730 -0.004606868652 H 4.023174741929 0.999298313054 -0.191877522501 O 1.425420614927 1.081325574226 -0.182541109961 N 1.354720330490 -1.196112409397 -0.098968545527 C 5.618694868070 -1.536259425604 -0.016005022182 C 4.338492719748 -3.453126007030 0.074323589717 C 5.681331822361 -2.907802216325 0.070995383092 H 6.460572365588 -0.849036444568 -0.036527121253 H 6.587727264028 -3.509247437517 0.129024463285 H 4.080334072934 -4.515285955523 0.138830276104 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:53:29 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.201858914528 -0.116821303127 0.034771401844 12.000000000000 C -3.602270167623 -0.023215688969 0.033877796998 12.000000000000 C -3.364637689496 2.436241903325 0.068251040244 12.000000000000 C -4.213698226921 1.236743135106 0.050409476331 12.000000000000 C -2.002250711868 2.280519492670 0.042094005743 12.000000000000 H -6.439389041354 1.036407602444 0.052036397515 1.007825032230 H -6.440428074926 3.719456922631 0.114257187869 1.007825032230 N -1.516953575015 -1.288489347016 0.078358904799 14.003074004430 N -1.450366141080 1.035016271935 0.021662367422 14.003074004430 H -3.921161757790 4.617091149169 0.120345417615 1.007825032230 C -5.543731132658 3.093640268858 0.094947537057 12.000000000000 H -1.288311485357 3.105056229874 0.035139882932 1.007825032230 H -4.189293766921 -0.948372947927 0.037144572050 1.007825032230 C -5.555112825687 1.674941227406 0.063865403206 12.000000000000 C -4.228101719129 3.576699111822 0.098560429186 12.000000000000 H -0.419555555952 0.964851843323 -0.031300510293 1.007825032230 H -2.041594502899 -2.145724777358 -0.045659399695 1.007825032230 H -0.487847363220 -1.296270580239 -0.020246517613 1.007825032230 C 2.061331548643 0.016541969199 -0.144697106239 12.000000000000 C 3.537141680778 0.024786702224 -0.140464347378 12.000000000000 C 3.440551581080 -2.395594535077 -0.009625479518 12.000000000000 C 4.210302823560 -1.158237218214 -0.066672732063 12.000000000000 C 2.027482644528 -2.324948134275 -0.037455775401 12.000000000000 H 1.434290682129 -3.248393577730 -0.004606868652 1.007825032230 H 4.023174741929 0.999298313054 -0.191877522501 1.007825032230 O 1.425420614927 1.081325574226 -0.182541109961 15.994914619570 N 1.354720330490 -1.196112409397 -0.098968545527 14.003074004430 C 5.618694868070 -1.536259425604 -0.016005022182 12.000000000000 C 4.338492719748 -3.453126007030 0.074323589717 12.000000000000 C 5.681331822361 -2.907802216325 0.070995383092 12.000000000000 H 6.460572365588 -0.849036444568 -0.036527121253 1.007825032230 H 6.587727264028 -3.509247437517 0.129024463285 1.007825032230 H 4.080334072934 -4.515285955523 0.138830276104 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04733 B = 0.00399 C = 0.00368 [cm^-1] Rotational constants: A = 1418.92478 B = 119.57621 C = 110.34433 [MHz] Nuclear repulsion = 1327.807991214661342 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682225 Total Blocks = 5022 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.037 GiB; user supplied 45.802 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46901 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.8954 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.092 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1880024853E-04. Reciprocal condition number of the overlap matrix is 6.9748721070E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00018964223364 -8.57000e+02 1.05739e-04 @DF-RKS iter 1: -856.99829792071682 1.89172e-03 3.36018e-05 DIIS @DF-RKS iter 2: -856.99657004667915 1.72787e-03 1.27311e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99515853145181 1.41152e-03 1.45429e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99836076509337 -3.20223e-03 1.47543e-05 DIIS @DF-RKS iter 5: -856.99837784645865 -1.70814e-05 6.22161e-06 DIIS @DF-RKS iter 6: -856.99837882222664 -9.75768e-07 4.71218e-06 DIIS @DF-RKS iter 7: -856.99838043964564 -1.61742e-06 3.02085e-06 DIIS @DF-RKS iter 8: -856.99838176170738 -1.32206e-06 5.22137e-07 DIIS @DF-RKS iter 9: -856.99838179363746 -3.19301e-08 1.13589e-07 DIIS @DF-RKS iter 10: -856.99838179425797 -6.20503e-10 6.97611e-08 DIIS @DF-RKS iter 11: -856.99838179467929 -4.21323e-10 3.68611e-08 DIIS @DF-RKS iter 12: -856.99838179487244 -1.93154e-10 3.14040e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000132525 ; deviation = 1.325e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135883 2A -14.381796 3A -14.341899 4A -14.336867 5A -10.297216 6A -10.274947 7A -10.255546 8A -10.236006 9A -10.222107 10A -10.219588 11A -10.218728 12A -10.210065 13A -10.208742 14A -10.201530 15A -10.186974 16A -10.184215 17A -10.176950 18A -10.170675 19A -10.164243 20A -10.159379 21A -1.048173 22A -0.993480 23A -0.939925 24A -0.905561 25A -0.883772 26A -0.850925 27A -0.788429 28A -0.767508 29A -0.749564 30A -0.739453 31A -0.693754 32A -0.680364 33A -0.645015 34A -0.635788 35A -0.604657 36A -0.591337 37A -0.570146 38A -0.564975 39A -0.541391 40A -0.538682 41A -0.513640 42A -0.497808 43A -0.494421 44A -0.479298 45A -0.474735 46A -0.455678 47A -0.447419 48A -0.440415 49A -0.436727 50A -0.434932 51A -0.431800 52A -0.407305 53A -0.402372 54A -0.387390 55A -0.385104 56A -0.369813 57A -0.367630 58A -0.361396 59A -0.352272 60A -0.335221 61A -0.331868 62A -0.320585 63A -0.297003 64A -0.279349 65A -0.269484 66A -0.249998 67A -0.237569 68A -0.215358 69A -0.153763 Virtual: 70A -0.139594 71A -0.036212 72A -0.026331 73A 0.025150 74A 0.031317 75A 0.053012 76A 0.059330 77A 0.069925 78A 0.079629 79A 0.086967 80A 0.088685 81A 0.097587 82A 0.100933 83A 0.106670 84A 0.117422 85A 0.119617 86A 0.134577 87A 0.145568 88A 0.150402 89A 0.160622 90A 0.165018 91A 0.167361 92A 0.199022 93A 0.204737 94A 0.221684 95A 0.236395 96A 0.249679 97A 0.252768 98A 0.271126 99A 0.280647 100A 0.286976 101A 0.296918 102A 0.306614 103A 0.320381 104A 0.321504 105A 0.345940 106A 0.371356 107A 0.383089 108A 0.388773 109A 0.391437 110A 0.405131 111A 0.412421 112A 0.417847 113A 0.424394 114A 0.430724 115A 0.441296 116A 0.453317 117A 0.461406 118A 0.472583 119A 0.473062 120A 0.476857 121A 0.482834 122A 0.483344 123A 0.487776 124A 0.495041 125A 0.501590 126A 0.504482 127A 0.509899 128A 0.510184 129A 0.513263 130A 0.518620 131A 0.522855 132A 0.539229 133A 0.541436 134A 0.550961 135A 0.551833 136A 0.563051 137A 0.564755 138A 0.586121 139A 0.587739 140A 0.595773 141A 0.599144 142A 0.608595 143A 0.614093 144A 0.618264 145A 0.623223 146A 0.630785 147A 0.643348 148A 0.652614 149A 0.662518 150A 0.677029 151A 0.680742 152A 0.682305 153A 0.693084 154A 0.698839 155A 0.704367 156A 0.705857 157A 0.716541 158A 0.720773 159A 0.722786 160A 0.734847 161A 0.758679 162A 0.772052 163A 0.805919 164A 0.813566 165A 0.816656 166A 0.833275 167A 0.836743 168A 0.846118 169A 0.857541 170A 0.864576 171A 0.877696 172A 0.881933 173A 0.891560 174A 0.897760 175A 0.913346 176A 0.918791 177A 0.923694 178A 0.927786 179A 0.945730 180A 0.953579 181A 0.962625 182A 0.964760 183A 0.991614 184A 0.995265 185A 1.001141 186A 1.011407 187A 1.018687 188A 1.019679 189A 1.031174 190A 1.033750 191A 1.038551 192A 1.039186 193A 1.048665 194A 1.053405 195A 1.058020 196A 1.065388 197A 1.079941 198A 1.105822 199A 1.107524 200A 1.111755 201A 1.129098 202A 1.152958 203A 1.158908 204A 1.169777 205A 1.182706 206A 1.185189 207A 1.193859 208A 1.202760 209A 1.227002 210A 1.243092 211A 1.254744 212A 1.290304 213A 1.297600 214A 1.314949 215A 1.323738 216A 1.347462 217A 1.363711 218A 1.380761 219A 1.391450 220A 1.400391 221A 1.417338 222A 1.423545 223A 1.436838 224A 1.443552 225A 1.450603 226A 1.471084 227A 1.474559 228A 1.495058 229A 1.498172 230A 1.509379 231A 1.511316 232A 1.524188 233A 1.525714 234A 1.540758 235A 1.545235 236A 1.552071 237A 1.557595 238A 1.558129 239A 1.576036 240A 1.589889 241A 1.596959 242A 1.611692 243A 1.615718 244A 1.622974 245A 1.632936 246A 1.635785 247A 1.637796 248A 1.661007 249A 1.674619 250A 1.680179 251A 1.683353 252A 1.686640 253A 1.691672 254A 1.695727 255A 1.700690 256A 1.705095 257A 1.739876 258A 1.743492 259A 1.745315 260A 1.746116 261A 1.770430 262A 1.781857 263A 1.784989 264A 1.795786 265A 1.801634 266A 1.804483 267A 1.816605 268A 1.821734 269A 1.829111 270A 1.854711 271A 1.868697 272A 1.872889 273A 1.879594 274A 1.883478 275A 1.900077 276A 1.904077 277A 1.925410 278A 1.938081 279A 1.958363 280A 1.974224 281A 2.012399 282A 2.026418 283A 2.039395 284A 2.047366 285A 2.055838 286A 2.060096 287A 2.070261 288A 2.082301 289A 2.090280 290A 2.102247 291A 2.123009 292A 2.136366 293A 2.138650 294A 2.150601 295A 2.158425 296A 2.171100 297A 2.180260 298A 2.191522 299A 2.206585 300A 2.219931 301A 2.247443 302A 2.248275 303A 2.255962 304A 2.276280 305A 2.285463 306A 2.328503 307A 2.363373 308A 2.383384 309A 2.397776 310A 2.420293 311A 2.434731 312A 2.439126 313A 2.452272 314A 2.462810 315A 2.472075 316A 2.478255 317A 2.492168 318A 2.504959 319A 2.506154 320A 2.531692 321A 2.545457 322A 2.602572 323A 2.608541 324A 2.627087 325A 2.664640 326A 2.683233 327A 2.706382 328A 2.713839 329A 2.771363 330A 2.804024 331A 2.812160 332A 2.829129 333A 2.860102 334A 2.933246 335A 2.961509 336A 3.004167 337A 3.011443 338A 3.045752 339A 3.215013 340A 3.260579 341A 3.289620 342A 3.352334 343A 3.400561 344A 3.504580 345A 3.546788 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99838179487244 => Energetics <= Nuclear Repulsion Energy = 1327.8079912146613424 One-Electron Energy = -3796.9236586542283476 Two-Electron Energy = 1710.0508235898132625 DFT Exchange-Correlation Energy = -97.9335379451186867 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9983817948724436 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 : 3.9259219 -2.4647762 1.4611457 Dipole Y : 0.3149639 -1.9313148 -1.6163509 Dipole Z : -0.3025027 0.2771360 -0.0253666 Magnitude : 2.1790320 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:56:20 2023 Module time: user time = 170.33 seconds = 2.84 minutes system time = 0.84 seconds = 0.01 minutes total time = 171 seconds = 2.85 minutes Total time: user time = 8662.10 seconds = 144.37 minutes system time = 54.79 seconds = 0.91 minutes total time = 8731 seconds = 145.52 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:56:20 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.201858914528 -0.116821303127 0.034771401844 12.000000000000 C -3.602270167623 -0.023215688969 0.033877796998 12.000000000000 C -3.364637689496 2.436241903325 0.068251040244 12.000000000000 C -4.213698226921 1.236743135106 0.050409476331 12.000000000000 C -2.002250711868 2.280519492670 0.042094005743 12.000000000000 H -6.439389041354 1.036407602444 0.052036397515 1.007825032230 H -6.440428074926 3.719456922631 0.114257187869 1.007825032230 N -1.516953575015 -1.288489347016 0.078358904799 14.003074004430 N -1.450366141080 1.035016271935 0.021662367422 14.003074004430 H -3.921161757790 4.617091149169 0.120345417615 1.007825032230 C -5.543731132658 3.093640268858 0.094947537057 12.000000000000 H -1.288311485357 3.105056229874 0.035139882932 1.007825032230 H -4.189293766921 -0.948372947927 0.037144572050 1.007825032230 C -5.555112825687 1.674941227406 0.063865403206 12.000000000000 C -4.228101719129 3.576699111822 0.098560429186 12.000000000000 H -0.419555555952 0.964851843323 -0.031300510293 1.007825032230 H -2.041594502899 -2.145724777358 -0.045659399695 1.007825032230 H -0.487847363220 -1.296270580239 -0.020246517613 1.007825032230 C 2.061331548643 0.016541969199 -0.144697106239 12.000000000000 C 3.537141680778 0.024786702224 -0.140464347378 12.000000000000 C 3.440551581080 -2.395594535077 -0.009625479518 12.000000000000 C 4.210302823560 -1.158237218214 -0.066672732063 12.000000000000 C 2.027482644528 -2.324948134275 -0.037455775401 12.000000000000 H 1.434290682129 -3.248393577730 -0.004606868652 1.007825032230 H 4.023174741929 0.999298313054 -0.191877522501 1.007825032230 O 1.425420614927 1.081325574226 -0.182541109961 15.994914619570 N 1.354720330490 -1.196112409397 -0.098968545527 14.003074004430 C 5.618694868070 -1.536259425604 -0.016005022182 12.000000000000 C 4.338492719748 -3.453126007030 0.074323589717 12.000000000000 C 5.681331822361 -2.907802216325 0.070995383092 12.000000000000 H 6.460572365588 -0.849036444568 -0.036527121253 1.007825032230 H 6.587727264028 -3.509247437517 0.129024463285 1.007825032230 H 4.080334072934 -4.515285955523 0.138830276104 1.007825032230 Nuclear repulsion = 1327.807991214661570 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682225 Total Blocks = 5022 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002263711887 -0.000837725136 0.000144198079 2 -0.000361479170 0.002280518186 -0.000401565862 3 0.000413570219 -0.001532103593 0.000202083592 4 -0.000937890231 0.001608690360 0.000109872781 5 0.000023531519 -0.001351095434 -0.000157593762 6 -0.001086207074 -0.000855766506 -0.000194936998 7 -0.001704938691 0.000777689387 0.000060618098 8 0.002170332473 0.002476029048 0.000057674103 9 -0.000658168026 0.000902091001 -0.000144506997 10 -0.000998537506 -0.002281172255 0.000052109715 11 0.000451918945 -0.000705301372 -0.000028623384 12 0.000018261380 0.000065140475 0.000112238736 13 -0.001246646732 -0.002156359555 -0.000067794864 14 0.001782207860 -0.000310873002 0.000070492543 15 0.002937575721 0.002011332483 0.000163447355 16 -0.000778882022 -0.000076672623 -0.000026322069 17 -0.001290726484 -0.002041650088 0.000005173102 18 -0.001014105075 0.000099876079 0.000689767533 19 -0.000222451544 0.002512603559 -0.000293253653 20 -0.000100491132 0.000605156972 0.000083799435 21 -0.001520733793 0.002839596457 -0.000069156945 22 0.002661047030 -0.000154724752 0.000009329497 23 0.000001561403 -0.001005086171 0.000088594008 24 -0.000308880211 0.000367048530 -0.000358419878 25 -0.000294151945 -0.001122611434 -0.000196087195 26 0.001441481764 -0.001998402113 -0.000235384591 27 0.000048062538 0.001577701146 -0.000073886292 28 -0.001880936031 0.000292272511 -0.000110434579 29 0.001755754063 0.002530726466 -0.000255555500 30 0.000769614386 0.000151310835 0.000171835170 31 -0.000667718357 -0.001107990738 0.000171333613 32 -0.000492332234 -0.000543222369 0.000009440422 33 -0.001354138191 -0.002981881403 0.000385204298 *** tstop() called on luna74.fzu.cz at Fri Apr 14 15:57:22 2023 Module time: user time = 61.26 seconds = 1.02 minutes system time = 0.56 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 8723.36 seconds = 145.39 minutes system time = 55.35 seconds = 0.92 minutes total time = 8793 seconds = 146.55 minutes ----------------------------------------- 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 -4.16091032 -0.22076027 0.06570843 6.000000 12.000000 -6.80730405 -0.04387129 0.06401976 6.000000 12.000000 -6.35824374 4.60382997 0.12897577 6.000000 12.000000 -7.96273562 2.33710581 0.09526010 6.000000 12.000000 -3.78370548 4.30955726 0.07954614 1.000000 1.007825 -12.16868170 1.95852652 0.09833454 1.000000 1.007825 -12.17064519 7.02875492 0.21591479 7.000000 14.003074 -2.86662680 -2.43489198 0.14807687 7.000000 14.003074 -2.74079479 1.95589729 0.04093594 1.000000 1.007825 -7.40992182 8.72503777 0.22741988 6.000000 12.000000 -10.47613355 5.84613284 0.17942484 1.000000 1.007825 -2.43455587 5.86770588 0.06640475 1.000000 1.007825 -7.91661788 -1.79216514 0.07019307 6.000000 12.000000 -10.49764184 3.16518020 0.12068812 6.000000 12.000000 -7.98995428 6.75898175 0.18625222 1.000000 1.007825 -0.79284510 1.82330574 -0.05914939 1.000000 1.007825 -3.85805447 -4.05483217 -0.08628376 1.000000 1.007825 -0.92189791 -2.44959638 -0.03826037 6.000000 12.000000 3.89535208 0.03125979 -0.27343790 6.000000 12.000000 6.68422904 0.04684008 -0.26543915 6.000000 12.000000 6.50170021 -4.52701758 -0.01818952 6.000000 12.000000 7.95631924 -2.18875113 -0.12599320 6.000000 12.000000 3.83138692 -4.39351523 -0.07078116 1.000000 1.007825 2.71041657 -6.13857421 -0.00870572 1.000000 1.007825 7.60269842 1.88840013 -0.36259597 8.000000 15.994915 2.69365458 2.04340919 -0.34495270 7.000000 14.003074 2.56005040 -2.26032487 -0.18702345 6.000000 12.000000 10.61779448 -2.90310957 -0.03024511 6.000000 12.000000 8.19856304 -6.52546243 0.14045123 6.000000 12.000000 10.73616117 -5.49494982 0.13416183 1.000000 1.007825 12.20871238 -1.60444635 -0.06902626 1.000000 1.007825 12.44900032 -6.63151656 0.24382090 1.000000 1.007825 7.71071390 -8.53265383 0.26235120 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.160910 -2.201859 Y(1) = -0.220760 -0.116821 Z(1) = 0.065708 0.034771 X(2) = -6.807304 -3.602270 Y(2) = -0.043871 -0.023216 Z(2) = 0.064020 0.033878 X(3) = -6.358244 -3.364638 Y(3) = 4.603830 2.436242 Z(3) = 0.128976 0.068251 X(4) = -7.962736 -4.213698 Y(4) = 2.337106 1.236743 Z(4) = 0.095260 0.050409 X(5) = -3.783705 -2.002251 Y(5) = 4.309557 2.280519 Z(5) = 0.079546 0.042094 X(6) = -12.168682 -6.439389 Y(6) = 1.958527 1.036408 Z(6) = 0.098335 0.052036 X(7) = -12.170645 -6.440428 Y(7) = 7.028755 3.719457 Z(7) = 0.215915 0.114257 X(8) = -2.866627 -1.516954 Y(8) = -2.434892 -1.288489 Z(8) = 0.148077 0.078359 X(9) = -2.740795 -1.450366 Y(9) = 1.955897 1.035016 Z(9) = 0.040936 0.021662 X(10) = -7.409922 -3.921162 Y(10) = 8.725038 4.617091 Z(10) = 0.227420 0.120345 X(11) = -10.476134 -5.543731 Y(11) = 5.846133 3.093640 Z(11) = 0.179425 0.094948 X(12) = -2.434556 -1.288311 Y(12) = 5.867706 3.105056 Z(12) = 0.066405 0.035140 X(13) = -7.916618 -4.189294 Y(13) = -1.792165 -0.948373 Z(13) = 0.070193 0.037145 X(14) = -10.497642 -5.555113 Y(14) = 3.165180 1.674941 Z(14) = 0.120688 0.063865 X(15) = -7.989954 -4.228102 Y(15) = 6.758982 3.576699 Z(15) = 0.186252 0.098560 X(16) = -0.792845 -0.419556 Y(16) = 1.823306 0.964852 Z(16) = -0.059149 -0.031301 X(17) = -3.858054 -2.041595 Y(17) = -4.054832 -2.145725 Z(17) = -0.086284 -0.045659 X(18) = -0.921898 -0.487847 Y(18) = -2.449596 -1.296271 Z(18) = -0.038260 -0.020247 X(19) = 3.895352 2.061332 Y(19) = 0.031260 0.016542 Z(19) = -0.273438 -0.144697 X(20) = 6.684229 3.537142 Y(20) = 0.046840 0.024787 Z(20) = -0.265439 -0.140464 X(21) = 6.501700 3.440552 Y(21) = -4.527018 -2.395595 Z(21) = -0.018190 -0.009625 X(22) = 7.956319 4.210303 Y(22) = -2.188751 -1.158237 Z(22) = -0.125993 -0.066673 X(23) = 3.831387 2.027483 Y(23) = -4.393515 -2.324948 Z(23) = -0.070781 -0.037456 X(24) = 2.710417 1.434291 Y(24) = -6.138574 -3.248394 Z(24) = -0.008706 -0.004607 X(25) = 7.602698 4.023175 Y(25) = 1.888400 0.999298 Z(25) = -0.362596 -0.191878 X(26) = 2.693655 1.425421 Y(26) = 2.043409 1.081326 Z(26) = -0.344953 -0.182541 X(27) = 2.560050 1.354720 Y(27) = -2.260325 -1.196112 Z(27) = -0.187023 -0.098969 X(28) = 10.617794 5.618695 Y(28) = -2.903110 -1.536259 Z(28) = -0.030245 -0.016005 X(29) = 8.198563 4.338493 Y(29) = -6.525462 -3.453126 Z(29) = 0.140451 0.074324 X(30) = 10.736161 5.681332 Y(30) = -5.494950 -2.907802 Z(30) = 0.134162 0.070995 X(31) = 12.208712 6.460572 Y(31) = -1.604446 -0.849036 Z(31) = -0.069026 -0.036527 X(32) = 12.449000 6.587727 Y(32) = -6.631517 -3.509247 Z(32) = 0.243821 0.129024 X(33) = 7.710714 4.080334 Y(33) = -8.532654 -4.515286 Z(33) = 0.262351 0.138830 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.20186 -0.01865 -0.00393 -2.20579 Y(1) -0.11682 0.00690 0.00068 -0.11615 Z(1) 0.03477 -0.00119 -0.00135 0.03343 X(2) -3.60227 0.00298 -0.00100 -3.60327 Y(2) -0.02322 -0.01879 -0.00017 -0.02339 Z(2) 0.03388 0.00331 0.00212 0.03600 X(3) -3.36464 -0.00341 0.00090 -3.36373 Y(3) 2.43624 0.01262 0.00351 2.43975 Z(3) 0.06825 -0.00166 0.00009 0.06834 X(4) -4.21370 0.00773 -0.00276 -4.21645 Y(4) 1.23674 -0.01325 -0.00116 1.23558 Z(4) 0.05041 -0.00091 0.00121 0.05162 X(5) -2.00225 -0.00019 -0.00141 -2.00366 Y(5) 2.28052 0.01113 0.00278 2.28330 Z(5) 0.04209 0.00130 0.00099 0.04309 X(6) -6.43939 0.00895 -0.00187 -6.44126 Y(6) 1.03641 0.00705 0.00394 1.04035 Z(6) 0.05204 0.00161 0.00405 0.05609 X(7) -6.44043 0.01405 -0.00105 -6.44147 Y(7) 3.71946 -0.00641 0.00314 3.72260 Z(7) 0.11426 -0.00050 -0.00547 0.10879 X(8) -1.51695 -0.01788 -0.00411 -1.52106 Y(8) -1.28849 -0.02040 0.00134 -1.28715 Z(8) 0.07836 -0.00048 -0.00471 0.07364 X(9) -1.45037 0.00542 -0.00537 -1.45573 Y(9) 1.03502 -0.00743 0.00187 1.03688 Z(9) 0.02166 0.00119 -0.00187 0.01979 X(10) -3.92116 0.00823 -0.00061 -3.92177 Y(10) 4.61709 0.01879 0.00470 4.62179 Z(10) 0.12035 -0.00043 -0.00485 0.11550 X(11) -5.54373 -0.00372 -0.00098 -5.54471 Y(11) 3.09364 0.00581 0.00299 3.09663 Z(11) 0.09495 0.00024 -0.00176 0.09319 X(12) -1.28831 -0.00015 -0.00218 -1.29049 Y(12) 3.10506 -0.00054 0.00185 3.10691 Z(12) 0.03514 -0.00092 0.00292 0.03806 X(13) -4.18929 0.01027 -0.00098 -4.19027 Y(13) -0.94837 0.01777 0.00566 -0.94271 Z(13) 0.03714 0.00056 0.00371 0.04086 X(14) -5.55511 -0.01468 -0.00289 -5.55800 Y(14) 1.67494 0.00256 0.00213 1.67707 Z(14) 0.06387 -0.00058 0.00167 0.06553 X(15) -4.22810 -0.02420 -0.00364 -4.23175 Y(15) 3.57670 -0.01657 0.00194 3.57864 Z(15) 0.09856 -0.00135 -0.00136 0.09720 X(16) -0.41956 0.00642 -0.00166 -0.42121 Y(16) 0.96485 0.00063 0.00118 0.96603 Z(16) -0.03130 0.00022 -0.00524 -0.03654 X(17) -2.04159 0.01063 -0.00129 -2.04288 Y(17) -2.14572 0.01682 0.00261 -2.14312 Z(17) -0.04566 -0.00004 -0.01111 -0.05677 X(18) -0.48785 0.00835 -0.00234 -0.49018 Y(18) -1.29627 -0.00082 -0.00001 -1.29628 Z(18) -0.02025 -0.00568 0.00651 -0.01374 X(19) 2.06133 0.00183 -0.00195 2.05938 Y(19) 0.01654 -0.02070 -0.00553 0.01101 Z(19) -0.14470 0.00242 0.00286 -0.14183 X(20) 3.53714 0.00083 -0.00099 3.53615 Y(20) 0.02479 -0.00499 -0.00228 0.02250 Z(20) -0.14046 -0.00069 0.00123 -0.13923 X(21) 3.44055 0.01253 0.00360 3.44415 Y(21) -2.39559 -0.02339 -0.00838 -2.40398 Z(21) -0.00963 0.00057 0.00033 -0.00930 X(22) 4.21030 -0.02192 0.00094 4.21124 Y(22) -1.15824 0.00127 -0.00178 -1.16001 Z(22) -0.06667 -0.00008 0.00065 -0.06603 X(23) 2.02748 -0.00001 0.00259 2.03008 Y(23) -2.32495 0.00828 -0.00420 -2.32914 Z(23) -0.03746 -0.00073 -0.00100 -0.03845 X(24) 1.43429 0.00254 0.00514 1.43943 Y(24) -3.24839 -0.00302 -0.00657 -3.25496 Z(24) -0.00461 0.00295 -0.00501 -0.00962 X(25) 4.02317 0.00242 -0.00160 4.02157 Y(25) 0.99930 0.00925 -0.00121 0.99809 Z(25) -0.19188 0.00162 -0.00051 -0.19239 X(26) 1.42542 -0.01188 -0.00297 1.42245 Y(26) 1.08133 0.01646 -0.00497 1.07635 Z(26) -0.18254 0.00194 0.00209 -0.18045 X(27) 1.35472 -0.00040 0.00132 1.35604 Y(27) -1.19611 -0.01300 -0.00747 -1.20358 Z(27) -0.09897 0.00061 0.00485 -0.09412 X(28) 5.61869 0.01550 0.00231 5.62100 Y(28) -1.53626 -0.00241 0.00336 -1.53290 Z(28) -0.01601 0.00091 -0.00126 -0.01727 X(29) 4.33849 -0.01447 0.00669 4.34518 Y(29) -3.45313 -0.02085 -0.00515 -3.45828 Z(29) 0.07432 0.00211 0.00024 0.07457 X(30) 5.68133 -0.00634 0.00131 5.68264 Y(30) -2.90780 -0.00125 0.00219 -2.90562 Z(30) 0.07100 -0.00142 -0.00228 0.06872 X(31) 6.46057 0.00550 0.00145 6.46202 Y(31) -0.84904 0.00913 0.00403 -0.84500 Z(31) -0.03653 -0.00141 -0.00145 -0.03798 X(32) 6.58773 0.00406 0.00702 6.59474 Y(32) -3.50925 0.00448 0.00302 -3.50623 Z(32) 0.12902 -0.00008 -0.00198 0.12705 X(33) 4.08033 0.01116 0.00986 4.09020 Y(33) -4.51529 0.02457 0.00247 -4.51282 Z(33) 0.13883 -0.00317 -0.00012 0.13871 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 32 -856.99838179 -8.86e-05 2.98e-03 1.17e-03 o 2.10e-02 6.71e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2057929153 -0.1161454517 0.0334252488 C -3.6032747865 -0.0233872968 0.0359974548 C -3.3637330575 2.4397478370 0.0683435337 C -4.2164540746 1.2355800776 0.0516171855 C -2.0036574686 2.2832976029 0.0430877581 H -6.4412598550 1.0403475234 0.0560906454 H -6.4414739235 3.7225984076 0.1087881971 N -1.5210626192 -1.2871502906 0.0736448390 N -1.4557337050 1.0368843506 0.0197928209 H -3.9217698380 4.6217943757 0.1154969133 C -5.5447114633 3.0966303237 0.0931914350 H -1.2904907081 3.1069051821 0.0380598339 H -4.1902745054 -0.9427124855 0.0408593280 C -5.5580002565 1.6770705070 0.0655346568 C -4.2317451285 3.5786409717 0.0971987593 H -0.4212113605 0.9660273768 -0.0365359346 H -2.0428814902 -2.1431191265 -0.0567675622 H -0.4901843898 -1.2962786352 -0.0137392515 C 2.0593845704 0.0110102930 -0.1418346727 C 3.5361470617 0.0225041300 -0.1392320921 C 3.4441538939 -2.4039755269 -0.0092953984 C 4.2112386992 -1.1600145500 -0.0660275579 C 2.0300762595 -2.3291440359 -0.0384526781 H 1.4394325477 -3.2549620157 -0.0096202973 H 4.0215719889 0.9980884515 -0.1923900009 O 1.4224534289 1.0763543040 -0.1804476997 N 1.3560411321 -1.2035791149 -0.0941181670 C 5.6210043604 -1.5329037818 -0.0172680894 C 4.3451822559 -3.4582757468 0.0745679451 C 5.6826413631 -2.9056161767 0.0687175761 H 6.4620234824 -0.8450022911 -0.0379781113 H 6.5947446029 -3.5062260421 0.1270480047 H 4.0901957607 -4.5128194154 0.1387082206 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.205161261332 -0.115296978505 0.033351994857 C -3.602643132482 -0.022538823610 0.035924200863 C -3.363101403526 2.440596310228 0.068270279752 C -4.215822420673 1.236428550857 0.051543931634 C -2.003025814617 2.284146076155 0.043014504189 H -6.440628201063 1.041195996584 0.056017391485 H -6.440842269509 3.723446880863 0.108714943198 N -1.520430965276 -1.286301817400 0.073571585123 N -1.455102051050 1.037732823835 0.019719567008 H -3.921138184019 4.622642848945 0.115423659431 C -5.544079809369 3.097478796944 0.093118181147 H -1.289859054168 3.107753655345 0.037986580047 H -4.189642851407 -0.941864012262 0.040786074054 C -5.557368602553 1.677918980221 0.065461402852 C -4.231113474566 3.579489444887 0.097125505357 H -0.420579706492 0.966875850065 -0.036609188457 H -2.042249836270 -2.142270653316 -0.056840816151 H -0.489552735838 -1.295430161957 -0.013812505429 C 2.060016224383 0.011858766187 -0.141907926615 C 3.536778715697 0.023352603212 -0.139305346010 C 3.444785547873 -2.403127053637 -0.009368652301 C 4.211870353193 -1.159166076771 -0.066100811843 C 2.030707913506 -2.328295562641 -0.038525932019 H 1.440064201720 -3.254113542452 -0.009693551210 H 4.022203642880 0.998936924740 -0.192463254837 O 1.423085082874 1.077202777243 -0.180520953623 N 1.356672786029 -1.202730641707 -0.094191420911 C 5.621636014329 -1.532055308624 -0.017341343337 C 4.345813909844 -3.457427273596 0.074494691163 C 5.683273017112 -2.904767703457 0.068644322196 H 6.462655136367 -0.844153817921 -0.038051365216 H 6.595376256912 -3.505377568881 0.126974750823 H 4.090827414719 -4.511970942209 0.138634966664 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 15:57:22 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.205161261332 -0.115296978505 0.033351994857 12.000000000000 C -3.602643132482 -0.022538823610 0.035924200863 12.000000000000 C -3.363101403526 2.440596310228 0.068270279752 12.000000000000 C -4.215822420673 1.236428550857 0.051543931634 12.000000000000 C -2.003025814617 2.284146076155 0.043014504189 12.000000000000 H -6.440628201063 1.041195996584 0.056017391485 1.007825032230 H -6.440842269509 3.723446880863 0.108714943198 1.007825032230 N -1.520430965276 -1.286301817400 0.073571585123 14.003074004430 N -1.455102051050 1.037732823835 0.019719567008 14.003074004430 H -3.921138184019 4.622642848945 0.115423659431 1.007825032230 C -5.544079809369 3.097478796944 0.093118181147 12.000000000000 H -1.289859054168 3.107753655345 0.037986580047 1.007825032230 H -4.189642851407 -0.941864012262 0.040786074054 1.007825032230 C -5.557368602553 1.677918980221 0.065461402852 12.000000000000 C -4.231113474566 3.579489444887 0.097125505357 12.000000000000 H -0.420579706492 0.966875850065 -0.036609188457 1.007825032230 H -2.042249836270 -2.142270653316 -0.056840816151 1.007825032230 H -0.489552735838 -1.295430161957 -0.013812505429 1.007825032230 C 2.060016224383 0.011858766187 -0.141907926615 12.000000000000 C 3.536778715697 0.023352603212 -0.139305346010 12.000000000000 C 3.444785547873 -2.403127053637 -0.009368652301 12.000000000000 C 4.211870353193 -1.159166076771 -0.066100811843 12.000000000000 C 2.030707913506 -2.328295562641 -0.038525932019 12.000000000000 H 1.440064201720 -3.254113542452 -0.009693551210 1.007825032230 H 4.022203642880 0.998936924740 -0.192463254837 1.007825032230 O 1.423085082874 1.077202777243 -0.180520953623 15.994914619570 N 1.356672786029 -1.202730641707 -0.094191420911 14.003074004430 C 5.621636014329 -1.532055308624 -0.017341343337 12.000000000000 C 4.345813909844 -3.457427273596 0.074494691163 12.000000000000 C 5.683273017112 -2.904767703457 0.068644322196 12.000000000000 H 6.462655136367 -0.844153817921 -0.038051365216 1.007825032230 H 6.595376256912 -3.505377568881 0.126974750823 1.007825032230 H 4.090827414719 -4.511970942209 0.138634966664 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04732 B = 0.00398 C = 0.00368 [cm^-1] Rotational constants: A = 1418.72609 B = 119.42782 C = 110.21465 [MHz] Nuclear repulsion = 1327.375818032626739 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682239 Total Blocks = 5010 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.036 GiB; user supplied 45.805 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46903 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.9357 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.090 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1805401728E-04. Reciprocal condition number of the overlap matrix is 6.9669897975E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99624948383325 -8.56996e+02 9.64782e-05 @DF-RKS iter 1: -856.99832851665531 -2.07903e-03 3.43908e-05 DIIS @DF-RKS iter 2: -856.99607327866863 2.25524e-03 1.33183e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99172917810790 4.34410e-03 2.21197e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99840532579697 -6.67615e-03 1.27000e-05 DIIS @DF-RKS iter 5: -856.99839930150813 6.02429e-06 1.24946e-05 DIIS @DF-RKS iter 6: -856.99841827543059 -1.89739e-05 4.40402e-06 DIIS @DF-RKS iter 7: -856.99842068927296 -2.41384e-06 1.30385e-06 DIIS @DF-RKS iter 8: -856.99842086671367 -1.77441e-07 7.52851e-07 DIIS @DF-RKS iter 9: -856.99842091213941 -4.54257e-08 5.10278e-07 DIIS @DF-RKS iter 10: -856.99842094965436 -3.75150e-08 9.95404e-08 DIIS @DF-RKS iter 11: -856.99842095102224 -1.36788e-09 2.25010e-08 DIIS @DF-RKS iter 12: -856.99842095105669 -3.44471e-11 1.96964e-08 DIIS @DF-RKS iter 13: -856.99842095110364 -4.69527e-11 5.68406e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000173415 ; deviation = 1.734e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136392 2A -14.381483 3A -14.341899 4A -14.337105 5A -10.297667 6A -10.274739 7A -10.255587 8A -10.235525 9A -10.221329 10A -10.219746 11A -10.218885 12A -10.210229 13A -10.208639 14A -10.201824 15A -10.186149 16A -10.184569 17A -10.176933 18A -10.170649 19A -10.164633 20A -10.159560 21A -1.047984 22A -0.993215 23A -0.940388 24A -0.905813 25A -0.883628 26A -0.850126 27A -0.788292 28A -0.768018 29A -0.749214 30A -0.739544 31A -0.694463 32A -0.680418 33A -0.644408 34A -0.635654 35A -0.604552 36A -0.591585 37A -0.570175 38A -0.565005 39A -0.541448 40A -0.538710 41A -0.513119 42A -0.497762 43A -0.494705 44A -0.479180 45A -0.474725 46A -0.456467 47A -0.447512 48A -0.440369 49A -0.436606 50A -0.434842 51A -0.431762 52A -0.407429 53A -0.402656 54A -0.387193 55A -0.385072 56A -0.370081 57A -0.367275 58A -0.361530 59A -0.351946 60A -0.335536 61A -0.330839 62A -0.320712 63A -0.297270 64A -0.279383 65A -0.269514 66A -0.250229 67A -0.237459 68A -0.215249 69A -0.153954 Virtual: 70A -0.139780 71A -0.035764 72A -0.025801 73A 0.024700 74A 0.031343 75A 0.053331 76A 0.059593 77A 0.070326 78A 0.079737 79A 0.086996 80A 0.088553 81A 0.097990 82A 0.100901 83A 0.106888 84A 0.117359 85A 0.119962 86A 0.134278 87A 0.145847 88A 0.149941 89A 0.160317 90A 0.164671 91A 0.167250 92A 0.198240 93A 0.204484 94A 0.221310 95A 0.236028 96A 0.249681 97A 0.252788 98A 0.271132 99A 0.280875 100A 0.286586 101A 0.296892 102A 0.306583 103A 0.320637 104A 0.321548 105A 0.345999 106A 0.371743 107A 0.383082 108A 0.388577 109A 0.391881 110A 0.404965 111A 0.412494 112A 0.417546 113A 0.424620 114A 0.430727 115A 0.441569 116A 0.453236 117A 0.461690 118A 0.472585 119A 0.473042 120A 0.476732 121A 0.482759 122A 0.483222 123A 0.487251 124A 0.494951 125A 0.501669 126A 0.504517 127A 0.509685 128A 0.510043 129A 0.512659 130A 0.518713 131A 0.522275 132A 0.539326 133A 0.541701 134A 0.550923 135A 0.551507 136A 0.563050 137A 0.564781 138A 0.586013 139A 0.587715 140A 0.595895 141A 0.599164 142A 0.608281 143A 0.613946 144A 0.618501 145A 0.623495 146A 0.630294 147A 0.643323 148A 0.653420 149A 0.662756 150A 0.677378 151A 0.680623 152A 0.682724 153A 0.692692 154A 0.699124 155A 0.704187 156A 0.705884 157A 0.716873 158A 0.720902 159A 0.723098 160A 0.734883 161A 0.758673 162A 0.772092 163A 0.806037 164A 0.813704 165A 0.816691 166A 0.833740 167A 0.836838 168A 0.846575 169A 0.857545 170A 0.864445 171A 0.877772 172A 0.881763 173A 0.891159 174A 0.897930 175A 0.913211 176A 0.918512 177A 0.923555 178A 0.927760 179A 0.945422 180A 0.953408 181A 0.962738 182A 0.964636 183A 0.991393 184A 0.994618 185A 1.001936 186A 1.011388 187A 1.018417 188A 1.018962 189A 1.031228 190A 1.034085 191A 1.038637 192A 1.039152 193A 1.048509 194A 1.053358 195A 1.057808 196A 1.065245 197A 1.080592 198A 1.105366 199A 1.107259 200A 1.112199 201A 1.128839 202A 1.153033 203A 1.159874 204A 1.170084 205A 1.183494 206A 1.185786 207A 1.194397 208A 1.202080 209A 1.226756 210A 1.242833 211A 1.254014 212A 1.289851 213A 1.297851 214A 1.313804 215A 1.323727 216A 1.346902 217A 1.363935 218A 1.380521 219A 1.391561 220A 1.400741 221A 1.417183 222A 1.423774 223A 1.436438 224A 1.443537 225A 1.450561 226A 1.471040 227A 1.474516 228A 1.494905 229A 1.497808 230A 1.509928 231A 1.510962 232A 1.524428 233A 1.525432 234A 1.540723 235A 1.545379 236A 1.551973 237A 1.557364 238A 1.558497 239A 1.575657 240A 1.590327 241A 1.597687 242A 1.611290 243A 1.614406 244A 1.623863 245A 1.632742 246A 1.635947 247A 1.638300 248A 1.661508 249A 1.674816 250A 1.679822 251A 1.682645 252A 1.685580 253A 1.690925 254A 1.694872 255A 1.699756 256A 1.704366 257A 1.740350 258A 1.743068 259A 1.745344 260A 1.745640 261A 1.770465 262A 1.782038 263A 1.785040 264A 1.795943 265A 1.801651 266A 1.804636 267A 1.817138 268A 1.821706 269A 1.829456 270A 1.854651 271A 1.868693 272A 1.872692 273A 1.879043 274A 1.882928 275A 1.899187 276A 1.906009 277A 1.925493 278A 1.937603 279A 1.958700 280A 1.974766 281A 2.013137 282A 2.026229 283A 2.039405 284A 2.047434 285A 2.056203 286A 2.060035 287A 2.069907 288A 2.080544 289A 2.091357 290A 2.103841 291A 2.121571 292A 2.137064 293A 2.140043 294A 2.152183 295A 2.159992 296A 2.171475 297A 2.181151 298A 2.192666 299A 2.207370 300A 2.220399 301A 2.246782 302A 2.248754 303A 2.256883 304A 2.276119 305A 2.284557 306A 2.328356 307A 2.362310 308A 2.384242 309A 2.397176 310A 2.421257 311A 2.434886 312A 2.440081 313A 2.451349 314A 2.462710 315A 2.471680 316A 2.477003 317A 2.493321 318A 2.504802 319A 2.506413 320A 2.532168 321A 2.547008 322A 2.602480 323A 2.609691 324A 2.627040 325A 2.663945 326A 2.684465 327A 2.706828 328A 2.712972 329A 2.771192 330A 2.805900 331A 2.811922 332A 2.827917 333A 2.862063 334A 2.934030 335A 2.962318 336A 3.003768 337A 3.009094 338A 3.044361 339A 3.216740 340A 3.259408 341A 3.291509 342A 3.351683 343A 3.398148 344A 3.502838 345A 3.547145 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99842095110364 => Energetics <= Nuclear Repulsion Energy = 1327.3758180326267393 One-Electron Energy = -3796.0594687764996706 Two-Electron Energy = 1709.6187306731335411 DFT Exchange-Correlation Energy = -97.9335008803642637 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9984209511036397 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 : 3.9036383 -2.4477858 1.4558524 Dipole Y : 0.2878632 -1.8977297 -1.6098665 Dipole Z : -0.2893213 0.2588777 -0.0304435 Magnitude : 2.1707379 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:00:19 2023 Module time: user time = 175.00 seconds = 2.92 minutes system time = 0.98 seconds = 0.02 minutes total time = 177 seconds = 2.95 minutes Total time: user time = 8898.61 seconds = 148.31 minutes system time = 56.33 seconds = 0.94 minutes total time = 8970 seconds = 149.50 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:00:19 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.205161261332 -0.115296978505 0.033351994857 12.000000000000 C -3.602643132482 -0.022538823610 0.035924200863 12.000000000000 C -3.363101403526 2.440596310228 0.068270279752 12.000000000000 C -4.215822420673 1.236428550857 0.051543931634 12.000000000000 C -2.003025814617 2.284146076155 0.043014504189 12.000000000000 H -6.440628201063 1.041195996584 0.056017391485 1.007825032230 H -6.440842269509 3.723446880863 0.108714943198 1.007825032230 N -1.520430965276 -1.286301817400 0.073571585123 14.003074004430 N -1.455102051050 1.037732823835 0.019719567008 14.003074004430 H -3.921138184019 4.622642848945 0.115423659431 1.007825032230 C -5.544079809369 3.097478796944 0.093118181147 12.000000000000 H -1.289859054168 3.107753655345 0.037986580047 1.007825032230 H -4.189642851407 -0.941864012262 0.040786074054 1.007825032230 C -5.557368602553 1.677918980221 0.065461402852 12.000000000000 C -4.231113474566 3.579489444887 0.097125505357 12.000000000000 H -0.420579706492 0.966875850065 -0.036609188457 1.007825032230 H -2.042249836270 -2.142270653316 -0.056840816151 1.007825032230 H -0.489552735838 -1.295430161957 -0.013812505429 1.007825032230 C 2.060016224383 0.011858766187 -0.141907926615 12.000000000000 C 3.536778715697 0.023352603212 -0.139305346010 12.000000000000 C 3.444785547873 -2.403127053637 -0.009368652301 12.000000000000 C 4.211870353193 -1.159166076771 -0.066100811843 12.000000000000 C 2.030707913506 -2.328295562641 -0.038525932019 12.000000000000 H 1.440064201720 -3.254113542452 -0.009693551210 1.007825032230 H 4.022203642880 0.998936924740 -0.192463254837 1.007825032230 O 1.423085082874 1.077202777243 -0.180520953623 15.994914619570 N 1.356672786029 -1.202730641707 -0.094191420911 14.003074004430 C 5.621636014329 -1.532055308624 -0.017341343337 12.000000000000 C 4.345813909844 -3.457427273596 0.074494691163 12.000000000000 C 5.683273017112 -2.904767703457 0.068644322196 12.000000000000 H 6.462655136367 -0.844153817921 -0.038051365216 1.007825032230 H 6.595376256912 -3.505377568881 0.126974750823 1.007825032230 H 4.090827414719 -4.511970942209 0.138634966664 1.007825032230 Nuclear repulsion = 1327.375818032626739 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682239 Total Blocks = 5010 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000535018658 -0.001918914345 0.000127359543 2 0.001108389636 -0.000555321558 -0.000248173525 3 0.005438796030 0.000369185539 0.000103809476 4 -0.002147700999 -0.002151009442 -0.000015450184 5 0.000176342551 -0.000913099827 -0.000015518899 6 0.000052981956 -0.000169731939 -0.000120116056 7 -0.001748028213 0.000801043997 -0.000033208863 8 -0.000039746608 0.001873349010 -0.000085023633 9 -0.005299648481 0.002067113596 -0.000033527821 10 -0.000046651143 -0.000133109996 0.000046359071 11 0.002130970967 0.000289881863 -0.000063797322 12 -0.000748091650 -0.000391929216 0.000179527866 13 0.000280150414 0.000869568440 -0.000096828995 14 -0.000549321194 -0.000590546260 0.000143859854 15 -0.000695336771 -0.000370360424 0.000237106230 16 0.002002407260 -0.000114791588 -0.000349403355 17 -0.000406228068 -0.000792762532 0.000045265241 18 -0.000303546621 -0.000017108121 0.000847969233 19 -0.000563242118 0.001160614813 -0.000402947635 20 0.000276877007 0.001207156810 0.000116562809 21 -0.001273960573 -0.001398864283 0.000195872381 22 0.003237972551 0.000902312465 0.000039165922 23 -0.001526394182 0.002715118160 -0.000511921872 24 -0.000086694390 0.000072635380 -0.000441297193 25 0.000010126218 -0.000648387578 -0.000275905954 26 0.001078471125 -0.000442952650 -0.000268363813 27 0.001114697722 -0.000930025515 0.000435536333 28 -0.000412230560 0.002086961859 -0.000160329315 29 0.002062217980 -0.003488438881 0.000422435096 30 -0.004506257600 0.001312003987 -0.000281508004 31 -0.000734594963 -0.001093288179 0.000174634254 32 0.001841931230 -0.002029731343 0.000203379325 33 -0.000445381745 0.002455158971 0.000058481163 *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:01:21 2023 Module time: user time = 61.31 seconds = 1.02 minutes system time = 0.55 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 8959.93 seconds = 149.33 minutes system time = 56.88 seconds = 0.95 minutes total time = 9032 seconds = 150.53 minutes ----------------------------------------- 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 -4.16715085 -0.21787971 0.06302614 6.000000 12.000000 -6.80800885 -0.04259220 0.06788690 6.000000 12.000000 -6.35534058 4.61205861 0.12901213 6.000000 12.000000 -7.96674977 2.33651133 0.09740391 6.000000 12.000000 -3.78517021 4.31641051 0.08128563 1.000000 1.007825 -12.17102338 1.96757528 0.10585753 1.000000 1.007825 -12.17142791 7.03629485 0.20544147 7.000000 14.003074 -2.87319812 -2.43075815 0.13903015 7.000000 14.003074 -2.74974436 1.96103083 0.03726458 1.000000 1.007825 -7.40987727 8.73552896 0.21811910 6.000000 12.000000 -10.47679246 5.85338661 0.17596786 1.000000 1.007825 -2.43748035 5.87280327 0.07178423 1.000000 1.007825 -7.91727755 -1.77986503 0.07707451 6.000000 12.000000 -10.50190464 3.17080733 0.12370412 6.000000 12.000000 -7.99564567 6.76425472 0.18354060 1.000000 1.007825 -0.79478046 1.82713055 -0.06918134 1.000000 1.007825 -3.85929287 -4.04830482 -0.10741358 1.000000 1.007825 -0.92512059 -2.44800822 -0.02610185 6.000000 12.000000 3.89286648 0.02240982 -0.26816712 6.000000 12.000000 6.68354314 0.04413002 -0.26324895 6.000000 12.000000 6.50970125 -4.54125198 -0.01770419 6.000000 12.000000 7.95928144 -2.19050642 -0.12491243 6.000000 12.000000 3.83748180 -4.39984095 -0.07280346 1.000000 1.007825 2.72132694 -6.14938338 -0.01831816 1.000000 1.007825 7.60086331 1.88771720 -0.36370284 8.000000 15.994915 2.68924106 2.03561823 -0.34113516 7.000000 14.003074 2.56374001 -2.27283152 -0.17799599 6.000000 12.000000 10.62335244 -2.89516494 -0.03277039 6.000000 12.000000 8.21239808 -6.53359065 0.14077456 6.000000 12.000000 10.73982950 -5.48921542 0.12971897 1.000000 1.007825 12.21264825 -1.59521952 -0.07190666 1.000000 1.007825 12.46345482 -6.62420357 0.23994750 1.000000 1.007825 7.73054344 -8.52638937 0.26198212 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.167151 -2.205161 Y(1) = -0.217880 -0.115297 Z(1) = 0.063026 0.033352 X(2) = -6.808009 -3.602643 Y(2) = -0.042592 -0.022539 Z(2) = 0.067887 0.035924 X(3) = -6.355341 -3.363101 Y(3) = 4.612059 2.440596 Z(3) = 0.129012 0.068270 X(4) = -7.966750 -4.215822 Y(4) = 2.336511 1.236429 Z(4) = 0.097404 0.051544 X(5) = -3.785170 -2.003026 Y(5) = 4.316411 2.284146 Z(5) = 0.081286 0.043015 X(6) = -12.171023 -6.440628 Y(6) = 1.967575 1.041196 Z(6) = 0.105858 0.056017 X(7) = -12.171428 -6.440842 Y(7) = 7.036295 3.723447 Z(7) = 0.205441 0.108715 X(8) = -2.873198 -1.520431 Y(8) = -2.430758 -1.286302 Z(8) = 0.139030 0.073572 X(9) = -2.749744 -1.455102 Y(9) = 1.961031 1.037733 Z(9) = 0.037265 0.019720 X(10) = -7.409877 -3.921138 Y(10) = 8.735529 4.622643 Z(10) = 0.218119 0.115424 X(11) = -10.476792 -5.544080 Y(11) = 5.853387 3.097479 Z(11) = 0.175968 0.093118 X(12) = -2.437480 -1.289859 Y(12) = 5.872803 3.107754 Z(12) = 0.071784 0.037987 X(13) = -7.917278 -4.189643 Y(13) = -1.779865 -0.941864 Z(13) = 0.077075 0.040786 X(14) = -10.501905 -5.557369 Y(14) = 3.170807 1.677919 Z(14) = 0.123704 0.065461 X(15) = -7.995646 -4.231113 Y(15) = 6.764255 3.579489 Z(15) = 0.183541 0.097126 X(16) = -0.794780 -0.420580 Y(16) = 1.827131 0.966876 Z(16) = -0.069181 -0.036609 X(17) = -3.859293 -2.042250 Y(17) = -4.048305 -2.142271 Z(17) = -0.107414 -0.056841 X(18) = -0.925121 -0.489553 Y(18) = -2.448008 -1.295430 Z(18) = -0.026102 -0.013813 X(19) = 3.892866 2.060016 Y(19) = 0.022410 0.011859 Z(19) = -0.268167 -0.141908 X(20) = 6.683543 3.536779 Y(20) = 0.044130 0.023353 Z(20) = -0.263249 -0.139305 X(21) = 6.509701 3.444786 Y(21) = -4.541252 -2.403127 Z(21) = -0.017704 -0.009369 X(22) = 7.959281 4.211870 Y(22) = -2.190506 -1.159166 Z(22) = -0.124912 -0.066101 X(23) = 3.837482 2.030708 Y(23) = -4.399841 -2.328296 Z(23) = -0.072803 -0.038526 X(24) = 2.721327 1.440064 Y(24) = -6.149383 -3.254114 Z(24) = -0.018318 -0.009694 X(25) = 7.600863 4.022204 Y(25) = 1.887717 0.998937 Z(25) = -0.363703 -0.192463 X(26) = 2.689241 1.423085 Y(26) = 2.035618 1.077203 Z(26) = -0.341135 -0.180521 X(27) = 2.563740 1.356673 Y(27) = -2.272832 -1.202731 Z(27) = -0.177996 -0.094191 X(28) = 10.623352 5.621636 Y(28) = -2.895165 -1.532055 Z(28) = -0.032770 -0.017341 X(29) = 8.212398 4.345814 Y(29) = -6.533591 -3.457427 Z(29) = 0.140775 0.074495 X(30) = 10.739829 5.683273 Y(30) = -5.489215 -2.904768 Z(30) = 0.129719 0.068644 X(31) = 12.212648 6.462655 Y(31) = -1.595220 -0.844154 Z(31) = -0.071907 -0.038051 X(32) = 12.463455 6.595376 Y(32) = -6.624204 -3.505378 Z(32) = 0.239948 0.126975 X(33) = 7.730543 4.090827 Y(33) = -8.526389 -4.511971 Z(33) = 0.261982 0.138635 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.20516 -0.00441 -0.00085 -2.20602 Y(1) -0.11530 0.01581 0.00001 -0.11529 Z(1) 0.03335 -0.00105 -0.00036 0.03299 X(2) -3.60264 -0.00913 -0.00069 -3.60333 Y(2) -0.02254 0.00458 0.00043 -0.02211 Z(2) 0.03592 0.00204 0.00062 0.03655 X(3) -3.36310 -0.04481 -0.00124 -3.36435 Y(3) 2.44060 -0.00304 0.00075 2.44134 Z(3) 0.06827 -0.00086 -0.00004 0.06823 X(4) -4.21582 0.01769 -0.00030 -4.21612 Y(4) 1.23643 0.01772 0.00056 1.23699 Z(4) 0.05154 0.00013 0.00029 0.05183 X(5) -2.00303 -0.00145 -0.00037 -2.00340 Y(5) 2.28415 0.00752 0.00069 2.28483 Z(5) 0.04301 0.00013 0.00026 0.04327 X(6) -6.44063 -0.00044 -0.00059 -6.44121 Y(6) 1.04120 0.00140 0.00121 1.04241 Z(6) 0.05602 0.00099 0.00096 0.05698 X(7) -6.44084 0.01440 0.00057 -6.44027 Y(7) 3.72345 -0.00660 0.00072 3.72417 Z(7) 0.10871 0.00027 -0.00129 0.10742 X(8) -1.52043 0.00033 -0.00077 -1.52120 Y(8) -1.28630 -0.01543 0.00074 -1.28556 Z(8) 0.07357 0.00070 -0.00108 0.07249 X(9) -1.45510 0.04366 0.00032 -1.45478 Y(9) 1.03773 -0.01703 0.00027 1.03801 Z(9) 0.01972 0.00028 -0.00038 0.01934 X(10) -3.92114 0.00038 -0.00002 -3.92115 Y(10) 4.62264 0.00110 0.00096 4.62360 Z(10) 0.11542 -0.00038 -0.00121 0.11422 X(11) -5.54408 -0.01756 -0.00094 -5.54502 Y(11) 3.09748 -0.00239 0.00062 3.09810 Z(11) 0.09312 0.00053 -0.00039 0.09273 X(12) -1.28986 0.00616 -0.00015 -1.29001 Y(12) 3.10775 0.00323 0.00078 3.10853 Z(12) 0.03799 -0.00148 0.00056 0.03855 X(13) -4.18964 -0.00231 -0.00041 -4.19006 Y(13) -0.94186 -0.00716 0.00117 -0.94069 Z(13) 0.04079 0.00080 0.00093 0.04171 X(14) -5.55737 0.00453 -0.00034 -5.55770 Y(14) 1.67792 0.00487 0.00098 1.67890 Z(14) 0.06546 -0.00119 0.00033 0.06579 X(15) -4.23111 0.00573 -0.00087 -4.23198 Y(15) 3.57949 0.00305 0.00169 3.58118 Z(15) 0.09713 -0.00195 -0.00040 0.09673 X(16) -0.42058 -0.01650 -0.00095 -0.42153 Y(16) 0.96688 0.00095 0.00035 0.96723 Z(16) -0.03661 0.00288 -0.00102 -0.03763 X(17) -2.04225 0.00335 -0.00038 -2.04263 Y(17) -2.14227 0.00653 0.00071 -2.14156 Z(17) -0.05684 -0.00037 -0.00268 -0.05953 X(18) -0.48955 0.00250 -0.00074 -0.49029 Y(18) -1.29543 0.00014 0.00008 -1.29535 Z(18) -0.01381 -0.00699 0.00109 -0.01272 X(19) 2.06002 0.00464 -0.00024 2.05977 Y(19) 0.01186 -0.00956 -0.00110 0.01076 Z(19) -0.14191 0.00332 0.00074 -0.14117 X(20) 3.53678 -0.00228 -0.00031 3.53647 Y(20) 0.02335 -0.00995 -0.00078 0.02257 Z(20) -0.13931 -0.00096 0.00022 -0.13909 X(21) 3.44479 0.01050 0.00116 3.44594 Y(21) -2.40313 0.01152 -0.00105 -2.40418 Z(21) -0.00937 -0.00161 -0.00001 -0.00938 X(22) 4.21187 -0.02668 -0.00028 4.21159 Y(22) -1.15917 -0.00743 -0.00056 -1.15972 Z(22) -0.06610 -0.00032 0.00013 -0.06597 X(23) 2.03071 0.01258 0.00110 2.03180 Y(23) -2.32830 -0.02237 -0.00182 -2.33011 Z(23) -0.03853 0.00422 -0.00006 -0.03858 X(24) 1.44006 0.00071 0.00158 1.44165 Y(24) -3.25411 -0.00060 -0.00132 -3.25544 Z(24) -0.00969 0.00364 -0.00095 -0.01065 X(25) 4.02220 -0.00008 -0.00005 4.02216 Y(25) 0.99894 0.00534 0.00013 0.99907 Z(25) -0.19246 0.00227 -0.00003 -0.19250 X(26) 1.42309 -0.00889 -0.00055 1.42254 Y(26) 1.07720 0.00365 -0.00109 1.07612 Z(26) -0.18052 0.00221 0.00057 -0.17996 X(27) 1.35667 -0.00918 0.00047 1.35714 Y(27) -1.20273 0.00766 -0.00133 -1.20406 Z(27) -0.09419 -0.00359 0.00092 -0.09327 X(28) 5.62164 0.00340 0.00076 5.62239 Y(28) -1.53206 -0.01719 -0.00014 -1.53220 Z(28) -0.01734 0.00132 -0.00021 -0.01756 X(29) 4.34581 -0.01699 0.00152 4.34733 Y(29) -3.45743 0.02874 -0.00022 -3.45765 Z(29) 0.07449 -0.00348 -0.00007 0.07443 X(30) 5.68327 0.03713 0.00180 5.68507 Y(30) -2.90477 -0.01081 0.00022 -2.90455 Z(30) 0.06864 0.00232 -0.00046 0.06819 X(31) 6.46266 0.00605 0.00120 6.46386 Y(31) -0.84415 0.00901 0.00161 -0.84254 Z(31) -0.03805 -0.00144 -0.00040 -0.03845 X(32) 6.59538 -0.01518 0.00128 6.59666 Y(32) -3.50538 0.01672 0.00142 -3.50396 Z(32) 0.12697 -0.00168 -0.00057 0.12641 X(33) 4.09083 0.00367 0.00259 4.09342 Y(33) -4.51197 -0.02023 0.00004 -4.51193 Z(33) 0.13863 -0.00048 -0.00011 0.13853 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 33 -856.99842095 -3.92e-05 5.44e-03 1.38e-03 o 5.07e-03 1.68e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2060162296 -0.1152864775 0.0329937338 C -3.6033297715 -0.0221133662 0.0365479613 C -3.3643457930 2.4413444526 0.0682334651 C -4.2161183423 1.2369873585 0.0518291580 C -2.0033967191 2.2848344141 0.0432697413 H -6.4412145366 1.0424081559 0.0569762942 H -6.4402716365 3.7241691311 0.1074233624 N -1.5212023798 -1.2855575579 0.0724887767 N -1.4547798950 1.0380053217 0.0193377349 H -3.9211544939 4.6236013893 0.1142172135 C -5.5450225249 3.0981005338 0.0927270861 H -1.2900139452 3.1085329834 0.0385494023 H -4.1900551981 -0.9406945754 0.0417111113 C -5.5577038158 1.6789027639 0.0657921336 C -4.2319816321 3.5811777053 0.0967253531 H -0.4215324317 0.9672277429 -0.0376319079 H -2.0426255725 -2.1415611886 -0.0595254078 H -0.4902881423 -1.2953546431 -0.0127234501 C 2.0597717924 0.0107585051 -0.1411684168 C 3.5364717942 0.0225686045 -0.1390868916 C 3.4459416569 -2.4041751490 -0.0093807605 C 4.2115922792 -1.1597228321 -0.0659732568 C 2.0318039277 -2.3301145651 -0.0385849712 H 1.4416477146 -3.2554360964 -0.0106468072 H 4.0221572754 0.9990697939 -0.1924968985 O 1.4225362723 1.0761174615 -0.1799555218 N 1.3571414821 -1.2040603091 -0.0932701290 C 5.6223923725 -1.5321953277 -0.0175562831 C 4.3473325597 -3.4576495441 0.0744270483 C 5.6850734177 -2.9045498833 0.0681852228 H 6.4638590416 -0.8425398838 -0.0384470872 H 6.5966557796 -3.5039583039 0.1264056214 H 4.0934150812 -4.5119347745 0.1385282496 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.205994414550 -0.115246371490 0.032979874924 C -3.603307956515 -0.022073260182 0.036534102388 C -3.364323977947 2.441384558659 0.068219606201 C -4.216096527324 1.237027464536 0.051815299131 C -2.003374904096 2.284874520108 0.043255882401 H -6.441192721584 1.042448261944 0.056962435308 H -6.440249821448 3.724209237171 0.107409503521 N -1.521180564767 -1.285517451831 0.072474917838 N -1.454758080036 1.038045427715 0.019323875959 H -3.921132678936 4.623641495348 0.114203354653 C -5.545000709893 3.098140639862 0.092713227157 H -1.289992130159 3.108573089435 0.038535543404 H -4.190033383091 -0.940654469416 0.041697252358 C -5.557682000758 1.678942869923 0.065778274702 C -4.231959817119 3.581217811356 0.096711494205 H -0.421510616730 0.967267848892 -0.037645766801 H -2.042603757515 -2.141521082555 -0.059539266733 H -0.490266327335 -1.295314537116 -0.012737308989 C 2.059793607417 0.010798611112 -0.141182275686 C 3.536493609229 0.022608710541 -0.139100750478 C 3.445963471915 -2.404135043024 -0.009394619350 C 4.211614094189 -1.159682726102 -0.065987115684 C 2.031825742715 -2.330074459033 -0.038598830136 H 1.441669529586 -3.255395990351 -0.010660666068 H 4.022179090387 0.999109899906 -0.192510757425 O 1.422558087322 1.076157567517 -0.179969380656 N 1.357163297117 -1.204020203054 -0.093283987890 C 5.622414187486 -1.532155221660 -0.017570142028 C 4.347354374742 -3.457609438117 0.074413189418 C 5.685095232728 -2.904509777283 0.068171363925 H 6.463880856584 -0.842499777789 -0.038460946063 H 6.596677594588 -3.503918197847 0.126391762491 H 4.093436896208 -4.511894668443 0.138514390695 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:01:21 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.205994414550 -0.115246371490 0.032979874924 12.000000000000 C -3.603307956515 -0.022073260182 0.036534102388 12.000000000000 C -3.364323977947 2.441384558659 0.068219606201 12.000000000000 C -4.216096527324 1.237027464536 0.051815299131 12.000000000000 C -2.003374904096 2.284874520108 0.043255882401 12.000000000000 H -6.441192721584 1.042448261944 0.056962435308 1.007825032230 H -6.440249821448 3.724209237171 0.107409503521 1.007825032230 N -1.521180564767 -1.285517451831 0.072474917838 14.003074004430 N -1.454758080036 1.038045427715 0.019323875959 14.003074004430 H -3.921132678936 4.623641495348 0.114203354653 1.007825032230 C -5.545000709893 3.098140639862 0.092713227157 12.000000000000 H -1.289992130159 3.108573089435 0.038535543404 1.007825032230 H -4.190033383091 -0.940654469416 0.041697252358 1.007825032230 C -5.557682000758 1.678942869923 0.065778274702 12.000000000000 C -4.231959817119 3.581217811356 0.096711494205 12.000000000000 H -0.421510616730 0.967267848892 -0.037645766801 1.007825032230 H -2.042603757515 -2.141521082555 -0.059539266733 1.007825032230 H -0.490266327335 -1.295314537116 -0.012737308989 1.007825032230 C 2.059793607417 0.010798611112 -0.141182275686 12.000000000000 C 3.536493609229 0.022608710541 -0.139100750478 12.000000000000 C 3.445963471915 -2.404135043024 -0.009394619350 12.000000000000 C 4.211614094189 -1.159682726102 -0.065987115684 12.000000000000 C 2.031825742715 -2.330074459033 -0.038598830136 12.000000000000 H 1.441669529586 -3.255395990351 -0.010660666068 1.007825032230 H 4.022179090387 0.999109899906 -0.192510757425 1.007825032230 O 1.422558087322 1.076157567517 -0.179969380656 15.994914619570 N 1.357163297117 -1.204020203054 -0.093283987890 14.003074004430 C 5.622414187486 -1.532155221660 -0.017570142028 12.000000000000 C 4.347354374742 -3.457609438117 0.074413189418 12.000000000000 C 5.685095232728 -2.904509777283 0.068171363925 12.000000000000 H 6.463880856584 -0.842499777789 -0.038460946063 1.007825032230 H 6.596677594588 -3.503918197847 0.126391762491 1.007825032230 H 4.093436896208 -4.511894668443 0.138514390695 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04733 B = 0.00398 C = 0.00368 [cm^-1] Rotational constants: A = 1418.98355 B = 119.37886 C = 110.17402 [MHz] Nuclear repulsion = 1327.240545058579755 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682255 Total Blocks = 5015 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.036 GiB; user supplied 45.805 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46904 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.9475 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.089 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1826408249E-04. Reciprocal condition number of the overlap matrix is 6.9714718101E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99839432163446 -8.56998e+02 2.31906e-05 @DF-RKS iter 1: -856.99845396373053 -5.96421e-05 1.04757e-05 DIIS @DF-RKS iter 2: -856.99739688710008 1.05708e-03 8.63014e-05 DIIS @DF-RKS iter 3: -856.99837028825391 -9.73401e-04 2.68055e-05 DIIS @DF-RKS iter 4: -856.99846458225511 -9.42940e-05 2.57997e-06 DIIS @DF-RKS iter 5: -856.99846516045056 -5.78195e-07 1.14692e-06 DIIS @DF-RKS iter 6: -856.99846520622259 -4.57720e-08 6.38917e-07 DIIS @DF-RKS iter 7: -856.99846525209250 -4.58699e-08 2.75588e-07 DIIS @DF-RKS iter 8: -856.99846526310455 -1.10120e-08 3.44323e-08 DIIS @DF-RKS iter 9: -856.99846526315139 -4.68390e-11 1.62661e-08 DIIS @DF-RKS iter 10: -856.99846526317447 -2.30784e-11 8.27626e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000162570 ; deviation = 1.626e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136282 2A -14.381402 3A -14.341959 4A -14.337139 5A -10.297608 6A -10.274771 7A -10.255603 8A -10.235644 9A -10.221338 10A -10.219781 11A -10.218908 12A -10.210173 13A -10.208827 14A -10.201851 15A -10.186084 16A -10.184548 17A -10.177005 18A -10.170525 19A -10.164618 20A -10.159515 21A -1.047799 22A -0.993032 23A -0.940228 24A -0.905890 25A -0.883597 26A -0.850065 27A -0.788287 28A -0.768030 29A -0.749308 30A -0.739357 31A -0.694409 32A -0.680330 33A -0.644473 34A -0.635666 35A -0.604611 36A -0.591558 37A -0.570190 38A -0.564995 39A -0.541454 40A -0.538718 41A -0.513189 42A -0.497775 43A -0.494718 44A -0.479244 45A -0.474708 46A -0.456373 47A -0.447511 48A -0.440290 49A -0.436616 50A -0.434896 51A -0.431616 52A -0.407440 53A -0.402615 54A -0.387172 55A -0.385019 56A -0.370039 57A -0.367309 58A -0.361662 59A -0.351912 60A -0.335402 61A -0.330883 62A -0.320695 63A -0.297206 64A -0.279389 65A -0.269466 66A -0.250214 67A -0.237546 68A -0.215188 69A -0.153910 Virtual: 70A -0.139738 71A -0.035865 72A -0.025895 73A 0.024735 74A 0.031341 75A 0.053349 76A 0.059534 77A 0.070336 78A 0.079754 79A 0.086917 80A 0.088620 81A 0.097940 82A 0.101002 83A 0.106967 84A 0.117224 85A 0.119987 86A 0.134398 87A 0.145892 88A 0.149939 89A 0.160352 90A 0.164709 91A 0.167206 92A 0.198292 93A 0.204345 94A 0.221253 95A 0.236019 96A 0.249547 97A 0.252668 98A 0.271032 99A 0.280877 100A 0.286558 101A 0.297057 102A 0.306516 103A 0.320587 104A 0.321540 105A 0.346026 106A 0.371731 107A 0.383074 108A 0.388670 109A 0.391940 110A 0.404964 111A 0.412459 112A 0.417444 113A 0.424560 114A 0.430742 115A 0.441584 116A 0.453333 117A 0.461722 118A 0.472491 119A 0.472979 120A 0.476772 121A 0.482762 122A 0.483248 123A 0.487231 124A 0.494925 125A 0.501578 126A 0.504573 127A 0.509844 128A 0.510088 129A 0.512686 130A 0.518762 131A 0.522306 132A 0.539358 133A 0.541684 134A 0.550872 135A 0.551429 136A 0.563036 137A 0.564803 138A 0.585885 139A 0.587723 140A 0.595894 141A 0.599185 142A 0.608245 143A 0.613916 144A 0.618532 145A 0.623299 146A 0.630389 147A 0.643363 148A 0.653425 149A 0.662619 150A 0.677496 151A 0.680591 152A 0.682746 153A 0.692568 154A 0.699044 155A 0.704194 156A 0.705905 157A 0.716875 158A 0.720926 159A 0.723089 160A 0.734924 161A 0.758653 162A 0.772029 163A 0.805964 164A 0.813595 165A 0.816702 166A 0.833742 167A 0.836806 168A 0.846656 169A 0.857505 170A 0.864533 171A 0.877795 172A 0.881727 173A 0.891081 174A 0.897882 175A 0.913242 176A 0.918538 177A 0.923558 178A 0.927727 179A 0.945339 180A 0.953326 181A 0.962573 182A 0.964624 183A 0.991370 184A 0.994515 185A 1.001920 186A 1.011326 187A 1.018378 188A 1.019049 189A 1.031272 190A 1.034123 191A 1.038664 192A 1.039218 193A 1.048493 194A 1.053384 195A 1.057815 196A 1.065300 197A 1.080685 198A 1.105310 199A 1.107157 200A 1.112183 201A 1.128811 202A 1.152909 203A 1.159771 204A 1.170067 205A 1.183616 206A 1.185725 207A 1.194423 208A 1.201995 209A 1.226816 210A 1.242998 211A 1.253924 212A 1.289781 213A 1.297809 214A 1.313622 215A 1.323743 216A 1.347008 217A 1.363922 218A 1.380603 219A 1.391479 220A 1.400540 221A 1.417097 222A 1.423760 223A 1.436408 224A 1.443537 225A 1.450541 226A 1.470938 227A 1.474403 228A 1.494870 229A 1.497927 230A 1.509991 231A 1.511003 232A 1.524479 233A 1.525447 234A 1.540589 235A 1.545358 236A 1.551969 237A 1.557346 238A 1.558625 239A 1.575230 240A 1.590286 241A 1.597904 242A 1.611440 243A 1.614242 244A 1.623809 245A 1.632829 246A 1.635922 247A 1.638276 248A 1.661542 249A 1.674807 250A 1.680069 251A 1.682909 252A 1.685452 253A 1.690631 254A 1.694752 255A 1.699736 256A 1.704387 257A 1.740192 258A 1.743067 259A 1.745379 260A 1.745668 261A 1.770509 262A 1.782072 263A 1.785061 264A 1.795898 265A 1.801725 266A 1.804608 267A 1.817459 268A 1.821962 269A 1.829286 270A 1.854504 271A 1.868779 272A 1.872699 273A 1.879027 274A 1.882785 275A 1.899220 276A 1.906075 277A 1.925668 278A 1.937897 279A 1.959207 280A 1.975106 281A 2.013245 282A 2.025960 283A 2.038783 284A 2.047500 285A 2.056306 286A 2.060081 287A 2.069940 288A 2.080698 289A 2.091515 290A 2.103790 291A 2.121724 292A 2.137090 293A 2.140152 294A 2.151977 295A 2.159919 296A 2.171299 297A 2.181187 298A 2.192940 299A 2.207625 300A 2.220223 301A 2.246813 302A 2.248878 303A 2.257043 304A 2.276111 305A 2.284401 306A 2.328189 307A 2.362526 308A 2.383956 309A 2.396838 310A 2.421306 311A 2.434949 312A 2.440438 313A 2.451078 314A 2.462693 315A 2.471352 316A 2.478262 317A 2.493339 318A 2.504577 319A 2.506398 320A 2.532315 321A 2.547281 322A 2.602249 323A 2.610324 324A 2.627339 325A 2.663768 326A 2.684643 327A 2.706745 328A 2.712843 329A 2.770962 330A 2.805681 331A 2.811533 332A 2.827690 333A 2.861792 334A 2.933889 335A 2.962484 336A 3.003311 337A 3.008598 338A 3.044313 339A 3.216786 340A 3.260260 341A 3.291963 342A 3.351738 343A 3.397900 344A 3.502820 345A 3.546732 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99846526317447 => Energetics <= Nuclear Repulsion Energy = 1327.2405450585797553 One-Electron Energy = -3795.7911839232183411 Two-Electron Energy = 1709.4853338576640454 DFT Exchange-Correlation Energy = -97.9331602561998125 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9984652631743529 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 : 3.9025516 -2.4438243 1.4587273 Dipole Y : 0.2768558 -1.8898784 -1.6130226 Dipole Z : -0.2857621 0.2542808 -0.0314813 Magnitude : 2.1750214 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:03:50 2023 Module time: user time = 148.15 seconds = 2.47 minutes system time = 0.79 seconds = 0.01 minutes total time = 149 seconds = 2.48 minutes Total time: user time = 9108.35 seconds = 151.81 minutes system time = 57.67 seconds = 0.96 minutes total time = 9181 seconds = 153.02 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:03:50 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.205994414550 -0.115246371490 0.032979874924 12.000000000000 C -3.603307956515 -0.022073260182 0.036534102388 12.000000000000 C -3.364323977947 2.441384558659 0.068219606201 12.000000000000 C -4.216096527324 1.237027464536 0.051815299131 12.000000000000 C -2.003374904096 2.284874520108 0.043255882401 12.000000000000 H -6.441192721584 1.042448261944 0.056962435308 1.007825032230 H -6.440249821448 3.724209237171 0.107409503521 1.007825032230 N -1.521180564767 -1.285517451831 0.072474917838 14.003074004430 N -1.454758080036 1.038045427715 0.019323875959 14.003074004430 H -3.921132678936 4.623641495348 0.114203354653 1.007825032230 C -5.545000709893 3.098140639862 0.092713227157 12.000000000000 H -1.289992130159 3.108573089435 0.038535543404 1.007825032230 H -4.190033383091 -0.940654469416 0.041697252358 1.007825032230 C -5.557682000758 1.678942869923 0.065778274702 12.000000000000 C -4.231959817119 3.581217811356 0.096711494205 12.000000000000 H -0.421510616730 0.967267848892 -0.037645766801 1.007825032230 H -2.042603757515 -2.141521082555 -0.059539266733 1.007825032230 H -0.490266327335 -1.295314537116 -0.012737308989 1.007825032230 C 2.059793607417 0.010798611112 -0.141182275686 12.000000000000 C 3.536493609229 0.022608710541 -0.139100750478 12.000000000000 C 3.445963471915 -2.404135043024 -0.009394619350 12.000000000000 C 4.211614094189 -1.159682726102 -0.065987115684 12.000000000000 C 2.031825742715 -2.330074459033 -0.038598830136 12.000000000000 H 1.441669529586 -3.255395990351 -0.010660666068 1.007825032230 H 4.022179090387 0.999109899906 -0.192510757425 1.007825032230 O 1.422558087322 1.076157567517 -0.179969380656 15.994914619570 N 1.357163297117 -1.204020203054 -0.093283987890 14.003074004430 C 5.622414187486 -1.532155221660 -0.017570142028 12.000000000000 C 4.347354374742 -3.457609438117 0.074413189418 12.000000000000 C 5.685095232728 -2.904509777283 0.068171363925 12.000000000000 H 6.463880856584 -0.842499777789 -0.038460946063 1.007825032230 H 6.596677594588 -3.503918197847 0.126391762491 1.007825032230 H 4.093436896208 -4.511894668443 0.138514390695 1.007825032230 Nuclear repulsion = 1327.240545058579755 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682255 Total Blocks = 5015 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000092751846 -0.002831340358 0.000099422199 2 0.000783821058 -0.000963628823 -0.000182511581 3 0.004318551920 0.000142588025 0.000087731504 4 -0.001774030939 -0.002415592724 -0.000040122473 5 0.000505415294 -0.000616062304 0.000030541994 6 0.000013220252 -0.000159295726 -0.000103345675 7 -0.000991963609 0.000459774354 -0.000067400744 8 -0.000097484355 0.002510823152 -0.000078831122 9 -0.003464716409 0.001772166565 -0.000107805780 10 -0.000047277225 -0.000435230978 0.000031675870 11 0.001125170261 0.000152756486 -0.000051125806 12 -0.000635706025 -0.000300832565 0.000184856699 13 0.000577055702 0.001298175411 -0.000107518953 14 -0.000396508727 -0.000272868190 0.000148753026 15 -0.000618883361 0.000723949509 0.000270499713 16 0.001148677568 -0.000019811274 -0.000344259345 17 -0.000415172055 -0.000787785504 0.000000988367 18 -0.000396052911 -0.000095912225 0.000895789272 19 -0.000514033210 0.000986807400 -0.000368761273 20 0.000046066345 0.000570043978 0.000127358329 21 -0.000898488653 -0.001573257841 0.000195091273 22 0.002472185312 0.000995629185 0.000047751380 23 -0.001417346488 0.001718091237 -0.000516485230 24 0.000149281607 0.000425782229 -0.000474171428 25 0.000287858473 -0.000060320669 -0.000312846744 26 0.000951080160 -0.000219231810 -0.000281142334 27 0.000926418116 -0.000294432073 0.000448058249 28 -0.000795835501 0.001065982263 -0.000100350456 29 0.001528778967 -0.003536474634 0.000471313057 30 -0.003619743865 0.001036317107 -0.000292548058 31 0.000039878053 -0.000441699406 0.000153225785 32 0.001252022684 -0.001600702525 0.000171102767 33 -0.000321510277 0.002796532633 0.000039051353 *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:04:53 2023 Module time: user time = 62.04 seconds = 1.03 minutes system time = 0.55 seconds = 0.01 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 9170.39 seconds = 152.84 minutes system time = 58.22 seconds = 0.97 minutes total time = 9244 seconds = 154.07 minutes ----------------------------------------- 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 -4.16872528 -0.21778408 0.06232293 6.000000 12.000000 -6.80926518 -0.04171242 0.06903945 6.000000 12.000000 -6.35765092 4.61354818 0.12891637 6.000000 12.000000 -7.96726776 2.33764312 0.09791672 6.000000 12.000000 -3.78582990 4.31778707 0.08174177 1.000000 1.007825 -12.17209017 1.96994172 0.10764340 1.000000 1.007825 -12.17030834 7.03773549 0.20297454 7.000000 14.003074 -2.87461465 -2.42927591 0.13695775 7.000000 14.003074 -2.74909435 1.96162156 0.03651683 1.000000 1.007825 -7.40986686 8.73741613 0.21581306 6.000000 12.000000 -10.47853271 5.85463731 0.17520261 1.000000 1.007825 -2.43773183 5.87435178 0.07282162 1.000000 1.007825 -7.91801555 -1.77757933 0.07879639 6.000000 12.000000 -10.50249687 3.17274220 0.12430292 6.000000 12.000000 -7.99724503 6.76752086 0.18275824 1.000000 1.007825 -0.79653962 1.82787132 -0.07114019 1.000000 1.007825 -3.85996168 -4.04688834 -0.11251291 1.000000 1.007825 -0.92646909 -2.44778972 -0.02407003 6.000000 12.000000 3.89244579 0.02040642 -0.26679583 6.000000 12.000000 6.68300437 0.04272427 -0.26286232 6.000000 12.000000 6.51192720 -4.54315680 -0.01775326 6.000000 12.000000 7.95879718 -2.19148274 -0.12469758 6.000000 12.000000 3.83959419 -4.40320258 -0.07294122 1.000000 1.007825 2.72436057 -6.15180685 -0.02014574 1.000000 1.007825 7.60081691 1.88804408 -0.36379261 8.000000 15.994915 2.68824518 2.03364307 -0.34009284 7.000000 14.003074 2.56466694 -2.27526843 -0.17628119 6.000000 12.000000 10.62482298 -2.89535375 -0.03320276 6.000000 12.000000 8.21530914 -6.53393489 0.14062055 6.000000 12.000000 10.74327299 -5.48872801 0.12882521 1.000000 1.007825 12.21496453 -1.59209384 -0.07268065 1.000000 1.007825 12.46591399 -6.62144576 0.23884582 1.000000 1.007825 7.73547465 -8.52624523 0.26175426 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.168725 -2.205994 Y(1) = -0.217784 -0.115246 Z(1) = 0.062323 0.032980 X(2) = -6.809265 -3.603308 Y(2) = -0.041712 -0.022073 Z(2) = 0.069039 0.036534 X(3) = -6.357651 -3.364324 Y(3) = 4.613548 2.441385 Z(3) = 0.128916 0.068220 X(4) = -7.967268 -4.216097 Y(4) = 2.337643 1.237027 Z(4) = 0.097917 0.051815 X(5) = -3.785830 -2.003375 Y(5) = 4.317787 2.284875 Z(5) = 0.081742 0.043256 X(6) = -12.172090 -6.441193 Y(6) = 1.969942 1.042448 Z(6) = 0.107643 0.056962 X(7) = -12.170308 -6.440250 Y(7) = 7.037735 3.724209 Z(7) = 0.202975 0.107410 X(8) = -2.874615 -1.521181 Y(8) = -2.429276 -1.285517 Z(8) = 0.136958 0.072475 X(9) = -2.749094 -1.454758 Y(9) = 1.961622 1.038045 Z(9) = 0.036517 0.019324 X(10) = -7.409867 -3.921133 Y(10) = 8.737416 4.623641 Z(10) = 0.215813 0.114203 X(11) = -10.478533 -5.545001 Y(11) = 5.854637 3.098141 Z(11) = 0.175203 0.092713 X(12) = -2.437732 -1.289992 Y(12) = 5.874352 3.108573 Z(12) = 0.072822 0.038536 X(13) = -7.918016 -4.190033 Y(13) = -1.777579 -0.940654 Z(13) = 0.078796 0.041697 X(14) = -10.502497 -5.557682 Y(14) = 3.172742 1.678943 Z(14) = 0.124303 0.065778 X(15) = -7.997245 -4.231960 Y(15) = 6.767521 3.581218 Z(15) = 0.182758 0.096711 X(16) = -0.796540 -0.421511 Y(16) = 1.827871 0.967268 Z(16) = -0.071140 -0.037646 X(17) = -3.859962 -2.042604 Y(17) = -4.046888 -2.141521 Z(17) = -0.112513 -0.059539 X(18) = -0.926469 -0.490266 Y(18) = -2.447790 -1.295315 Z(18) = -0.024070 -0.012737 X(19) = 3.892446 2.059794 Y(19) = 0.020406 0.010799 Z(19) = -0.266796 -0.141182 X(20) = 6.683004 3.536494 Y(20) = 0.042724 0.022609 Z(20) = -0.262862 -0.139101 X(21) = 6.511927 3.445963 Y(21) = -4.543157 -2.404135 Z(21) = -0.017753 -0.009395 X(22) = 7.958797 4.211614 Y(22) = -2.191483 -1.159683 Z(22) = -0.124698 -0.065987 X(23) = 3.839594 2.031826 Y(23) = -4.403203 -2.330074 Z(23) = -0.072941 -0.038599 X(24) = 2.724361 1.441670 Y(24) = -6.151807 -3.255396 Z(24) = -0.020146 -0.010661 X(25) = 7.600817 4.022179 Y(25) = 1.888044 0.999110 Z(25) = -0.363793 -0.192511 X(26) = 2.688245 1.422558 Y(26) = 2.033643 1.076158 Z(26) = -0.340093 -0.179969 X(27) = 2.564667 1.357163 Y(27) = -2.275268 -1.204020 Z(27) = -0.176281 -0.093284 X(28) = 10.624823 5.622414 Y(28) = -2.895354 -1.532155 Z(28) = -0.033203 -0.017570 X(29) = 8.215309 4.347354 Y(29) = -6.533935 -3.457609 Z(29) = 0.140621 0.074413 X(30) = 10.743273 5.685095 Y(30) = -5.488728 -2.904510 Z(30) = 0.128825 0.068171 X(31) = 12.214965 6.463881 Y(31) = -1.592094 -0.842500 Z(31) = -0.072681 -0.038461 X(32) = 12.465914 6.596678 Y(32) = -6.621446 -3.503918 Z(32) = 0.238846 0.126392 X(33) = 7.735475 4.093437 Y(33) = -8.526245 -4.511895 Z(33) = 0.261754 0.138514 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.20599 -0.00076 -0.00172 -2.20771 Y(1) -0.11525 0.02333 0.00205 -0.11320 Z(1) 0.03298 -0.00082 -0.00114 0.03184 X(2) -3.60331 -0.00646 -0.00175 -3.60506 Y(2) -0.02207 0.00794 0.00341 -0.01867 Z(2) 0.03653 0.00150 0.00169 0.03823 X(3) -3.36432 -0.03558 -0.00221 -3.36653 Y(3) 2.44138 -0.00117 0.00220 2.44359 Z(3) 0.06822 -0.00072 -0.00009 0.06813 X(4) -4.21610 0.01462 -0.00160 -4.21770 Y(4) 1.23703 0.01990 0.00350 1.24053 Z(4) 0.05182 0.00033 0.00095 0.05276 X(5) -2.00337 -0.00416 -0.00202 -2.00539 Y(5) 2.28487 0.00508 0.00188 2.28675 Z(5) 0.04326 -0.00025 0.00052 0.04378 X(6) -6.44119 -0.00011 -0.00146 -6.44265 Y(6) 1.04245 0.00131 0.00374 1.04619 Z(6) 0.05696 0.00085 0.00298 0.05994 X(7) -6.44025 0.00817 0.00090 -6.43935 Y(7) 3.72421 -0.00379 0.00234 3.72655 Z(7) 0.10741 0.00056 -0.00394 0.10347 X(8) -1.52118 0.00080 -0.00253 -1.52371 Y(8) -1.28552 -0.02069 0.00074 -1.28477 Z(8) 0.07247 0.00065 -0.00290 0.06958 X(9) -1.45476 0.02854 -0.00090 -1.45566 Y(9) 1.03805 -0.01460 0.00129 1.03934 Z(9) 0.01932 0.00089 -0.00106 0.01827 X(10) -3.92113 0.00039 -0.00015 -3.92128 Y(10) 4.62364 0.00359 0.00293 4.62657 Z(10) 0.11420 -0.00026 -0.00375 0.11045 X(11) -5.54500 -0.00927 -0.00122 -5.54622 Y(11) 3.09814 -0.00126 0.00231 3.10045 Z(11) 0.09271 0.00042 -0.00121 0.09151 X(12) -1.28999 0.00524 -0.00041 -1.29040 Y(12) 3.10857 0.00248 0.00200 3.11058 Z(12) 0.03854 -0.00152 0.00168 0.04021 X(13) -4.19003 -0.00475 -0.00245 -4.19248 Y(13) -0.94065 -0.01070 0.00157 -0.93908 Z(13) 0.04170 0.00089 0.00291 0.04460 X(14) -5.55768 0.00327 -0.00145 -5.55913 Y(14) 1.67894 0.00225 0.00258 1.68152 Z(14) 0.06578 -0.00123 0.00087 0.06665 X(15) -4.23196 0.00510 -0.00373 -4.23569 Y(15) 3.58122 -0.00596 0.00352 3.58474 Z(15) 0.09671 -0.00223 -0.00144 0.09527 X(16) -0.42151 -0.00946 -0.00110 -0.42262 Y(16) 0.96727 0.00016 0.00082 0.96809 Z(16) -0.03765 0.00284 -0.00306 -0.04070 X(17) -2.04260 0.00342 -0.00138 -2.04398 Y(17) -2.14152 0.00649 0.00245 -2.13907 Z(17) -0.05954 -0.00001 -0.00826 -0.06780 X(18) -0.49027 0.00326 -0.00128 -0.49154 Y(18) -1.29531 0.00079 0.00035 -1.29496 Z(18) -0.01274 -0.00738 0.00240 -0.01034 X(19) 2.05979 0.00423 -0.00065 2.05914 Y(19) 0.01080 -0.00813 -0.00357 0.00723 Z(19) -0.14118 0.00304 0.00262 -0.13856 X(20) 3.53649 -0.00038 -0.00107 3.53543 Y(20) 0.02261 -0.00470 -0.00154 0.02107 Z(20) -0.13910 -0.00105 0.00058 -0.13852 X(21) 3.44596 0.00740 0.00293 3.44889 Y(21) -2.40414 0.01296 -0.00131 -2.40544 Z(21) -0.00939 -0.00161 -0.00030 -0.00969 X(22) 4.21161 -0.02037 -0.00059 4.21103 Y(22) -1.15968 -0.00820 -0.00190 -1.16158 Z(22) -0.06599 -0.00039 0.00020 -0.06579 X(23) 2.03183 0.01168 0.00313 2.03496 Y(23) -2.33007 -0.01415 -0.00359 -2.33366 Z(23) -0.03860 0.00426 0.00034 -0.03826 X(24) 1.44167 -0.00123 0.00409 1.44576 Y(24) -3.25540 -0.00351 -0.00507 -3.26046 Z(24) -0.01066 0.00391 -0.00286 -0.01352 X(25) 4.02218 -0.00237 -0.00100 4.02118 Y(25) 0.99911 0.00050 -0.00090 0.99821 Z(25) -0.19251 0.00258 0.00006 -0.19245 X(26) 1.42256 -0.00784 -0.00184 1.42072 Y(26) 1.07616 0.00181 -0.00389 1.07226 Z(26) -0.17997 0.00232 0.00175 -0.17822 X(27) 1.35716 -0.00763 0.00199 1.35916 Y(27) -1.20402 0.00243 -0.00598 -1.21000 Z(27) -0.09328 -0.00369 0.00269 -0.09060 X(28) 5.62241 0.00656 0.00401 5.62642 Y(28) -1.53216 -0.00878 0.00030 -1.53185 Z(28) -0.01757 0.00083 -0.00077 -0.01834 X(29) 4.34735 -0.01260 0.00574 4.35309 Y(29) -3.45761 0.02914 0.00085 -3.45676 Z(29) 0.07441 -0.00388 -0.00080 0.07361 X(30) 5.68510 0.02982 0.00421 5.68931 Y(30) -2.90451 -0.00854 0.00113 -2.90338 Z(30) 0.06817 0.00241 -0.00120 0.06697 X(31) 6.46388 -0.00033 0.00153 6.46541 Y(31) -0.84250 0.00364 0.00402 -0.83848 Z(31) -0.03846 -0.00126 -0.00129 -0.03975 X(32) 6.59668 -0.01032 0.00515 6.60183 Y(32) -3.50392 0.01319 0.00409 -3.49983 Z(32) 0.12639 -0.00141 -0.00174 0.12465 X(33) 4.09344 0.00265 0.00800 4.10143 Y(33) -4.51189 -0.02304 -0.00221 -4.51410 Z(33) 0.13851 -0.00032 -0.00023 0.13828 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 34 -856.99846526 -4.43e-05 4.32e-03 1.16e-03 o 1.56e-02 5.03e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2077095937 -0.1131979926 0.0318416359 C -3.6050579904 -0.0186663836 0.0382279656 C -3.3665340984 2.4435892182 0.0681272103 C -4.2176988071 1.2405315650 0.0527631199 C -2.0053947790 2.2867510280 0.0437768192 H -6.4426511034 1.0461922976 0.0599443419 H -6.4393511162 3.7265462106 0.1034687691 N -1.5237107846 -1.2847726340 0.0695771000 N -1.4556604231 1.0393381324 0.0182673835 H -3.9212778499 4.6265669530 0.1104525196 C -5.5462198785 3.1004508402 0.0915081684 H -1.2904046454 3.1105762172 0.0402127810 H -4.1924797037 -0.9390808662 0.0446026144 C -5.5591290983 1.6815193069 0.0666496857 C -4.2356899062 3.5847376159 0.0952698260 H -0.4226154345 0.9680886813 -0.0407037852 H -2.0439835274 -2.1390692035 -0.0678017684 H -0.4915449458 -1.2949628567 -0.0103416447 C 2.0591447897 0.0072268666 -0.1385611460 C 3.5354259692 0.0210664694 -0.1385224888 C 3.4488922565 -2.4054412743 -0.0096896936 C 4.2110277151 -1.1615832755 -0.0657891966 C 2.0349597310 -2.3336638580 -0.0382578512 H 1.4457635161 -3.2604649590 -0.0135234030 H 4.0211763225 0.9982096384 -0.1924469327 O 1.4207194097 1.0722645361 -0.1782212180 N 1.3591581879 -1.2100002870 -0.0905967107 C 5.6264247253 -1.5318536660 -0.0183428459 C 4.3530894285 -3.4567631483 0.0736146881 C 5.6893086440 -2.9033833752 0.0669674101 H 6.4654099775 -0.8384824252 -0.0397484512 H 6.6018316559 -3.4998313336 0.1246517531 H 4.1014333555 -4.5141011279 0.1382824578 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.207653667631 -0.113351992414 0.031823059512 C -3.605002064320 -0.018820383504 0.038209389262 C -3.366478172278 2.443435218333 0.068108633911 C -4.217642881060 1.240377565120 0.052744543606 C -2.005338852887 2.286597028140 0.043758242836 H -6.442595177298 1.046038297719 0.059925765555 H -6.439295190149 3.726392210700 0.103450192721 N -1.523654858481 -1.284926633858 0.069558523627 N -1.455604497014 1.039184132544 0.018248807109 H -3.921221923783 4.626412953121 0.110433943245 C -5.546163952423 3.100296840342 0.091489592027 H -1.290348719329 3.110422217295 0.040194204659 H -4.192423777614 -0.939234866108 0.044584038042 C -5.559073172243 1.681365307039 0.066631109361 C -4.235633980148 3.584583616016 0.095251249696 H -0.422559508400 0.967934681487 -0.040722361541 H -2.043927601347 -2.139223203378 -0.067820344718 H -0.491489019729 -1.295116856568 -0.010360221077 C 2.059200715808 0.007072866782 -0.138579722354 C 3.535481895297 0.020912469527 -0.138541065127 C 3.448948182587 -2.405595274188 -0.009708269957 C 4.211083641147 -1.161737275324 -0.065807772984 C 2.035015657070 -2.333817857871 -0.038276427541 H 1.445819442229 -3.260618958904 -0.013541979390 H 4.021232248546 0.998055638518 -0.192465509084 O 1.420775335791 1.072110536199 -0.178239794371 N 1.359214113938 -1.210154286902 -0.090615287074 C 5.626480651395 -1.532007665852 -0.018361422280 C 4.353145354586 -3.456917148172 0.073596111743 C 5.689364570080 -2.903537375075 0.066948833719 H 6.465465903624 -0.838636425040 -0.039767027541 H 6.601887581983 -3.499985333430 0.124633176731 H 4.101489281577 -4.514255127803 0.138263881431 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:04:53 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.207653667631 -0.113351992414 0.031823059512 12.000000000000 C -3.605002064320 -0.018820383504 0.038209389262 12.000000000000 C -3.366478172278 2.443435218333 0.068108633911 12.000000000000 C -4.217642881060 1.240377565120 0.052744543606 12.000000000000 C -2.005338852887 2.286597028140 0.043758242836 12.000000000000 H -6.442595177298 1.046038297719 0.059925765555 1.007825032230 H -6.439295190149 3.726392210700 0.103450192721 1.007825032230 N -1.523654858481 -1.284926633858 0.069558523627 14.003074004430 N -1.455604497014 1.039184132544 0.018248807109 14.003074004430 H -3.921221923783 4.626412953121 0.110433943245 1.007825032230 C -5.546163952423 3.100296840342 0.091489592027 12.000000000000 H -1.290348719329 3.110422217295 0.040194204659 1.007825032230 H -4.192423777614 -0.939234866108 0.044584038042 1.007825032230 C -5.559073172243 1.681365307039 0.066631109361 12.000000000000 C -4.235633980148 3.584583616016 0.095251249696 12.000000000000 H -0.422559508400 0.967934681487 -0.040722361541 1.007825032230 H -2.043927601347 -2.139223203378 -0.067820344718 1.007825032230 H -0.491489019729 -1.295116856568 -0.010360221077 1.007825032230 C 2.059200715808 0.007072866782 -0.138579722354 12.000000000000 C 3.535481895297 0.020912469527 -0.138541065127 12.000000000000 C 3.448948182587 -2.405595274188 -0.009708269957 12.000000000000 C 4.211083641147 -1.161737275324 -0.065807772984 12.000000000000 C 2.035015657070 -2.333817857871 -0.038276427541 12.000000000000 H 1.445819442229 -3.260618958904 -0.013541979390 1.007825032230 H 4.021232248546 0.998055638518 -0.192465509084 1.007825032230 O 1.420775335791 1.072110536199 -0.178239794371 15.994914619570 N 1.359214113938 -1.210154286902 -0.090615287074 14.003074004430 C 5.626480651395 -1.532007665852 -0.018361422280 12.000000000000 C 4.353145354586 -3.456917148172 0.073596111743 12.000000000000 C 5.689364570080 -2.903537375075 0.066948833719 12.000000000000 H 6.465465903624 -0.838636425040 -0.039767027541 1.007825032230 H 6.601887581983 -3.499985333430 0.124633176731 1.007825032230 H 4.101489281577 -4.514255127803 0.138263881431 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04739 B = 0.00398 C = 0.00367 [cm^-1] Rotational constants: A = 1420.60158 B = 119.23150 C = 110.05667 [MHz] Nuclear repulsion = 1326.981853141091960 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682270 Total Blocks = 4998 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.036 GiB; user supplied 45.806 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46905 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.9609 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.088 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1801185517E-04. Reciprocal condition number of the overlap matrix is 6.9659858965E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99863157822995 -8.56999e+02 5.15523e-05 @DF-RKS iter 1: -856.99850463199687 1.26946e-04 1.57405e-05 DIIS @DF-RKS iter 2: -856.99770060405172 8.04028e-04 7.93881e-05 DIIS @DF-RKS iter 3: -856.99761123252631 8.93715e-05 7.97754e-05 DIIS @DF-RKS iter 4: -856.99852442318797 -9.13191e-04 2.56024e-06 DIIS @DF-RKS iter 5: -856.99852391090462 5.12283e-07 2.65026e-06 DIIS @DF-RKS iter 6: -856.99852461605758 -7.05153e-07 1.27350e-06 DIIS @DF-RKS iter 7: -856.99852479389642 -1.77839e-07 4.96240e-07 DIIS @DF-RKS iter 8: -856.99852482681956 -3.29231e-08 1.34992e-07 DIIS @DF-RKS iter 9: -856.99852482564177 1.17780e-09 1.42127e-07 DIIS @DF-RKS iter 10: -856.99852482830818 -2.66641e-09 4.54567e-08 DIIS @DF-RKS iter 11: -856.99852482860888 -3.00702e-10 3.93186e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000143158 ; deviation = 1.432e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136385 2A -14.381280 3A -14.341807 4A -14.337253 5A -10.297764 6A -10.274685 7A -10.255611 8A -10.235731 9A -10.221673 10A -10.219922 11A -10.219090 12A -10.210057 13A -10.209187 14A -10.201778 15A -10.186112 16A -10.184355 17A -10.176995 18A -10.170113 19A -10.164515 20A -10.159278 21A -1.047669 22A -0.992729 23A -0.940700 24A -0.905567 25A -0.883780 26A -0.850196 27A -0.788354 28A -0.767821 29A -0.749486 30A -0.739341 31A -0.694265 32A -0.680216 33A -0.644618 34A -0.635600 35A -0.604493 36A -0.591665 37A -0.570136 38A -0.564919 39A -0.541495 40A -0.538524 41A -0.513269 42A -0.497830 43A -0.494677 44A -0.479125 45A -0.474539 46A -0.455928 47A -0.447415 48A -0.440400 49A -0.436760 50A -0.434824 51A -0.431385 52A -0.407521 53A -0.402572 54A -0.387244 55A -0.384725 56A -0.370247 57A -0.367436 58A -0.361833 59A -0.351885 60A -0.335633 61A -0.330787 62A -0.320444 63A -0.297321 64A -0.279479 65A -0.269411 66A -0.250116 67A -0.237745 68A -0.215204 69A -0.153893 Virtual: 70A -0.139755 71A -0.035741 72A -0.025814 73A 0.024541 74A 0.031354 75A 0.053583 76A 0.059401 77A 0.070113 78A 0.079729 79A 0.086672 80A 0.088511 81A 0.098131 82A 0.101132 83A 0.106924 84A 0.117079 85A 0.119855 86A 0.134472 87A 0.145909 88A 0.149998 89A 0.160553 90A 0.164867 91A 0.167426 92A 0.198284 93A 0.204292 94A 0.220792 95A 0.236024 96A 0.249083 97A 0.252852 98A 0.270921 99A 0.280859 100A 0.286234 101A 0.297087 102A 0.306549 103A 0.320645 104A 0.321643 105A 0.345993 106A 0.371480 107A 0.382887 108A 0.388637 109A 0.391924 110A 0.404844 111A 0.412479 112A 0.417108 113A 0.424856 114A 0.430646 115A 0.441572 116A 0.453512 117A 0.461820 118A 0.472276 119A 0.472782 120A 0.476912 121A 0.482621 122A 0.483086 123A 0.487588 124A 0.494794 125A 0.501696 126A 0.504725 127A 0.510024 128A 0.510075 129A 0.512490 130A 0.518942 131A 0.522553 132A 0.539327 133A 0.541686 134A 0.550756 135A 0.551296 136A 0.562842 137A 0.564793 138A 0.585800 139A 0.587828 140A 0.595776 141A 0.599016 142A 0.608013 143A 0.613766 144A 0.618677 145A 0.623511 146A 0.630219 147A 0.643506 148A 0.653183 149A 0.662671 150A 0.677394 151A 0.680465 152A 0.682851 153A 0.692332 154A 0.698694 155A 0.704224 156A 0.705754 157A 0.717204 158A 0.721040 159A 0.723418 160A 0.735150 161A 0.758799 162A 0.771794 163A 0.806050 164A 0.813115 165A 0.816625 166A 0.833741 167A 0.836581 168A 0.846858 169A 0.857365 170A 0.864628 171A 0.877669 172A 0.881776 173A 0.890896 174A 0.897962 175A 0.913003 176A 0.918393 177A 0.923400 178A 0.927612 179A 0.945191 180A 0.953506 181A 0.962532 182A 0.964542 183A 0.991420 184A 0.994483 185A 1.002022 186A 1.011435 187A 1.018043 188A 1.019074 189A 1.031392 190A 1.034159 191A 1.038829 192A 1.039564 193A 1.048716 194A 1.053400 195A 1.057856 196A 1.065421 197A 1.081018 198A 1.104954 199A 1.107186 200A 1.112523 201A 1.128944 202A 1.152761 203A 1.159523 204A 1.169977 205A 1.183948 206A 1.185539 207A 1.194329 208A 1.201565 209A 1.227006 210A 1.243141 211A 1.253176 212A 1.289681 213A 1.297794 214A 1.313379 215A 1.323758 216A 1.346932 217A 1.363648 218A 1.380185 219A 1.391212 220A 1.400170 221A 1.417220 222A 1.423864 223A 1.436264 224A 1.443539 225A 1.450326 226A 1.470972 227A 1.474566 228A 1.494601 229A 1.498493 230A 1.510140 231A 1.511269 232A 1.524503 233A 1.525490 234A 1.540762 235A 1.545420 236A 1.552060 237A 1.557330 238A 1.558904 239A 1.574919 240A 1.590314 241A 1.597654 242A 1.611483 243A 1.614296 244A 1.623529 245A 1.632411 246A 1.635633 247A 1.638569 248A 1.661759 249A 1.674889 250A 1.679757 251A 1.683052 252A 1.685505 253A 1.690032 254A 1.694862 255A 1.699981 256A 1.705028 257A 1.739984 258A 1.743259 259A 1.744512 260A 1.745942 261A 1.770859 262A 1.782013 263A 1.785074 264A 1.795543 265A 1.801518 266A 1.804324 267A 1.818100 268A 1.822484 269A 1.829339 270A 1.854168 271A 1.868539 272A 1.873135 273A 1.878939 274A 1.882646 275A 1.899249 276A 1.905722 277A 1.925730 278A 1.937758 279A 1.960092 280A 1.975131 281A 2.012946 282A 2.025857 283A 2.037948 284A 2.047615 285A 2.055365 286A 2.060652 287A 2.070012 288A 2.080633 289A 2.091766 290A 2.103609 291A 2.121545 292A 2.136762 293A 2.139620 294A 2.151352 295A 2.159670 296A 2.170615 297A 2.181411 298A 2.192709 299A 2.208617 300A 2.219513 301A 2.246547 302A 2.248367 303A 2.256479 304A 2.276127 305A 2.283644 306A 2.327778 307A 2.362514 308A 2.384546 309A 2.396539 310A 2.420917 311A 2.434256 312A 2.440148 313A 2.450501 314A 2.462434 315A 2.470773 316A 2.480630 317A 2.493394 318A 2.504878 319A 2.506637 320A 2.532305 321A 2.547585 322A 2.601421 323A 2.610822 324A 2.626862 325A 2.663052 326A 2.684762 327A 2.706010 328A 2.712469 329A 2.770120 330A 2.805754 331A 2.811430 332A 2.827391 333A 2.861361 334A 2.932502 335A 2.961228 336A 3.003138 337A 3.008290 338A 3.043909 339A 3.216199 340A 3.262620 341A 3.291706 342A 3.351283 343A 3.396901 344A 3.502416 345A 3.545431 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99852482860888 => Energetics <= Nuclear Repulsion Energy = 1326.9818531410919604 One-Electron Energy = -3795.2758098982922093 Two-Electron Energy = 1709.2280716965171905 DFT Exchange-Correlation Energy = -97.9326397679258207 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9985248286088790 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 : 3.9055167 -2.4333567 1.4721600 Dipole Y : 0.2642961 -1.8766348 -1.6123387 Dipole Z : -0.2755842 0.2399012 -0.0356831 Magnitude : 2.1836127 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:07:30 2023 Module time: user time = 156.07 seconds = 2.60 minutes system time = 0.82 seconds = 0.01 minutes total time = 157 seconds = 2.62 minutes Total time: user time = 9326.73 seconds = 155.45 minutes system time = 59.04 seconds = 0.98 minutes total time = 9401 seconds = 156.68 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:07:30 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.207653667631 -0.113351992414 0.031823059512 12.000000000000 C -3.605002064320 -0.018820383504 0.038209389262 12.000000000000 C -3.366478172278 2.443435218333 0.068108633911 12.000000000000 C -4.217642881060 1.240377565120 0.052744543606 12.000000000000 C -2.005338852887 2.286597028140 0.043758242836 12.000000000000 H -6.442595177298 1.046038297719 0.059925765555 1.007825032230 H -6.439295190149 3.726392210700 0.103450192721 1.007825032230 N -1.523654858481 -1.284926633858 0.069558523627 14.003074004430 N -1.455604497014 1.039184132544 0.018248807109 14.003074004430 H -3.921221923783 4.626412953121 0.110433943245 1.007825032230 C -5.546163952423 3.100296840342 0.091489592027 12.000000000000 H -1.290348719329 3.110422217295 0.040194204659 1.007825032230 H -4.192423777614 -0.939234866108 0.044584038042 1.007825032230 C -5.559073172243 1.681365307039 0.066631109361 12.000000000000 C -4.235633980148 3.584583616016 0.095251249696 12.000000000000 H -0.422559508400 0.967934681487 -0.040722361541 1.007825032230 H -2.043927601347 -2.139223203378 -0.067820344718 1.007825032230 H -0.491489019729 -1.295116856568 -0.010360221077 1.007825032230 C 2.059200715808 0.007072866782 -0.138579722354 12.000000000000 C 3.535481895297 0.020912469527 -0.138541065127 12.000000000000 C 3.448948182587 -2.405595274188 -0.009708269957 12.000000000000 C 4.211083641147 -1.161737275324 -0.065807772984 12.000000000000 C 2.035015657070 -2.333817857871 -0.038276427541 12.000000000000 H 1.445819442229 -3.260618958904 -0.013541979390 1.007825032230 H 4.021232248546 0.998055638518 -0.192465509084 1.007825032230 O 1.420775335791 1.072110536199 -0.178239794371 15.994914619570 N 1.359214113938 -1.210154286902 -0.090615287074 14.003074004430 C 5.626480651395 -1.532007665852 -0.018361422280 12.000000000000 C 4.353145354586 -3.456917148172 0.073596111743 12.000000000000 C 5.689364570080 -2.903537375075 0.066948833719 12.000000000000 H 6.465465903624 -0.838636425040 -0.039767027541 1.007825032230 H 6.601887581983 -3.499985333430 0.124633176731 1.007825032230 H 4.101489281577 -4.514255127803 0.138263881431 1.007825032230 Nuclear repulsion = 1326.981853141092188 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682270 Total Blocks = 4998 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000012507866 -0.002376438936 -0.000048452322 2 0.001193604104 0.000460555647 -0.000045262135 3 0.003998075522 -0.000947556104 0.000048086775 4 -0.001612419352 -0.001558714426 -0.000045147287 5 -0.000260951292 -0.000768097707 0.000122285709 6 0.000322751585 0.000184009523 -0.000042206888 7 0.000149761429 -0.000081037450 -0.000155500316 8 -0.001262908170 0.000986393069 -0.000181171889 9 -0.002745732975 0.001109281723 -0.000125126791 10 0.000384713594 -0.000227652287 0.000010617171 11 0.001543867995 0.000170763094 0.000011066592 12 -0.000028588979 0.000202635569 0.000216695535 13 -0.000045054125 0.000155308060 -0.000109793276 14 -0.000544362511 -0.000386438047 0.000105711240 15 -0.003111544845 0.001211208846 0.000291156764 16 0.001093869575 -0.000075222935 -0.000458116049 17 0.000224746591 0.000198513448 0.000096591839 18 0.000305822375 -0.000016881566 0.000964073038 19 -0.000340795540 0.000749307283 -0.000113776862 20 -0.000465902000 0.000870292786 -0.000023960003 21 -0.001167840894 -0.000751227988 0.000057529386 22 0.000051783792 -0.000364191321 0.000148303800 23 -0.001398284908 0.003324703792 -0.000504348335 24 -0.000120682679 0.000140761783 -0.000579813088 25 0.000517823192 0.000338018014 -0.000345159530 26 0.000887351973 0.000461316062 -0.000372871334 27 0.001841746453 -0.002237002256 0.000529078906 28 0.001456304638 -0.000311347146 0.000027068738 29 0.002634896603 -0.001033928129 0.000359499046 30 -0.004215271078 0.000578122685 -0.000290088828 31 0.000200567572 -0.000068648150 0.000131208043 32 0.000906514613 -0.001040658631 0.000129904806 33 -0.000596632837 0.001131712556 0.000165698105 *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:08:32 2023 Module time: user time = 60.84 seconds = 1.01 minutes system time = 0.54 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 9387.58 seconds = 156.46 minutes system time = 59.58 seconds = 0.99 minutes total time = 9463 seconds = 157.72 minutes ----------------------------------------- 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 -4.17186081 -0.21420422 0.06013687 6.000000 12.000000 -6.81246658 -0.03556537 0.07220528 6.000000 12.000000 -6.36172175 4.61742337 0.12870666 6.000000 12.000000 -7.97018994 2.34397389 0.09967274 6.000000 12.000000 -3.78954122 4.32104214 0.08269109 1.000000 1.007825 -12.17474042 1.97672590 0.11324328 1.000000 1.007825 -12.16850435 7.04186071 0.19549253 7.000000 14.003074 -2.87929039 -2.42815943 0.13144656 7.000000 14.003074 -2.75069385 1.96377340 0.03448525 1.000000 1.007825 -7.41003551 8.74265342 0.20868991 6.000000 12.000000 -10.48073092 5.85871194 0.17289027 1.000000 1.007825 -2.43840569 5.87784613 0.07595604 1.000000 1.007825 -7.92253274 -1.77489666 0.08425162 6.000000 12.000000 -10.50512581 3.17731995 0.12591455 6.000000 12.000000 -8.00418819 6.77388131 0.17999878 1.000000 1.007825 -0.79852174 1.82913146 -0.07695411 1.000000 1.007825 -3.86246339 -4.04254598 -0.12816188 1.000000 1.007825 -0.92877964 -2.44741616 -0.01957798 6.000000 12.000000 3.89132539 0.01336578 -0.26187772 6.000000 12.000000 6.68109250 0.03951884 -0.26180467 6.000000 12.000000 6.51756749 -4.54591624 -0.01834597 6.000000 12.000000 7.95779477 -2.19536528 -0.12435867 6.000000 12.000000 3.84562225 -4.41027658 -0.07233197 1.000000 1.007825 2.73220277 -6.16167683 -0.02559063 1.000000 1.007825 7.59902764 1.88605181 -0.36370710 8.000000 15.994915 2.68487627 2.02599529 -0.33682440 7.000000 14.003074 2.56854242 -2.28686017 -0.17123808 6.000000 12.000000 10.63250748 -2.89507491 -0.03469806 6.000000 12.000000 8.22625250 -6.53262665 0.13907650 6.000000 12.000000 10.75134087 -5.48689043 0.12651496 1.000000 1.007825 12.21795983 -1.58479316 -0.07514879 1.000000 1.007825 12.47575944 -6.61401372 0.23552257 1.000000 1.007825 7.75069145 -8.53070585 0.26128087 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.171861 -2.207654 Y(1) = -0.214204 -0.113352 Z(1) = 0.060137 0.031823 X(2) = -6.812467 -3.605002 Y(2) = -0.035565 -0.018820 Z(2) = 0.072205 0.038209 X(3) = -6.361722 -3.366478 Y(3) = 4.617423 2.443435 Z(3) = 0.128707 0.068109 X(4) = -7.970190 -4.217643 Y(4) = 2.343974 1.240378 Z(4) = 0.099673 0.052745 X(5) = -3.789541 -2.005339 Y(5) = 4.321042 2.286597 Z(5) = 0.082691 0.043758 X(6) = -12.174740 -6.442595 Y(6) = 1.976726 1.046038 Z(6) = 0.113243 0.059926 X(7) = -12.168504 -6.439295 Y(7) = 7.041861 3.726392 Z(7) = 0.195493 0.103450 X(8) = -2.879290 -1.523655 Y(8) = -2.428159 -1.284927 Z(8) = 0.131447 0.069559 X(9) = -2.750694 -1.455604 Y(9) = 1.963773 1.039184 Z(9) = 0.034485 0.018249 X(10) = -7.410036 -3.921222 Y(10) = 8.742653 4.626413 Z(10) = 0.208690 0.110434 X(11) = -10.480731 -5.546164 Y(11) = 5.858712 3.100297 Z(11) = 0.172890 0.091490 X(12) = -2.438406 -1.290349 Y(12) = 5.877846 3.110422 Z(12) = 0.075956 0.040194 X(13) = -7.922533 -4.192424 Y(13) = -1.774897 -0.939235 Z(13) = 0.084252 0.044584 X(14) = -10.505126 -5.559073 Y(14) = 3.177320 1.681365 Z(14) = 0.125915 0.066631 X(15) = -8.004188 -4.235634 Y(15) = 6.773881 3.584584 Z(15) = 0.179999 0.095251 X(16) = -0.798522 -0.422560 Y(16) = 1.829131 0.967935 Z(16) = -0.076954 -0.040722 X(17) = -3.862463 -2.043928 Y(17) = -4.042546 -2.139223 Z(17) = -0.128162 -0.067820 X(18) = -0.928780 -0.491489 Y(18) = -2.447416 -1.295117 Z(18) = -0.019578 -0.010360 X(19) = 3.891325 2.059201 Y(19) = 0.013366 0.007073 Z(19) = -0.261878 -0.138580 X(20) = 6.681093 3.535482 Y(20) = 0.039519 0.020912 Z(20) = -0.261805 -0.138541 X(21) = 6.517567 3.448948 Y(21) = -4.545916 -2.405595 Z(21) = -0.018346 -0.009708 X(22) = 7.957795 4.211084 Y(22) = -2.195365 -1.161737 Z(22) = -0.124359 -0.065808 X(23) = 3.845622 2.035016 Y(23) = -4.410277 -2.333818 Z(23) = -0.072332 -0.038276 X(24) = 2.732203 1.445819 Y(24) = -6.161677 -3.260619 Z(24) = -0.025591 -0.013542 X(25) = 7.599028 4.021232 Y(25) = 1.886052 0.998056 Z(25) = -0.363707 -0.192466 X(26) = 2.684876 1.420775 Y(26) = 2.025995 1.072111 Z(26) = -0.336824 -0.178240 X(27) = 2.568542 1.359214 Y(27) = -2.286860 -1.210154 Z(27) = -0.171238 -0.090615 X(28) = 10.632507 5.626481 Y(28) = -2.895075 -1.532008 Z(28) = -0.034698 -0.018361 X(29) = 8.226253 4.353145 Y(29) = -6.532627 -3.456917 Z(29) = 0.139076 0.073596 X(30) = 10.751341 5.689365 Y(30) = -5.486890 -2.903537 Z(30) = 0.126515 0.066949 X(31) = 12.217960 6.465466 Y(31) = -1.584793 -0.838636 Z(31) = -0.075149 -0.039767 X(32) = 12.475759 6.601888 Y(32) = -6.614014 -3.499985 Z(32) = 0.235523 0.124633 X(33) = 7.750691 4.101489 Y(33) = -8.530706 -4.514255 Z(33) = 0.261281 0.138264 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.20765 -0.00010 -0.00174 -2.20940 Y(1) -0.11335 0.01958 0.00206 -0.11129 Z(1) 0.03182 0.00040 -0.00098 0.03084 X(2) -3.60500 -0.00983 -0.00228 -3.60728 Y(2) -0.01882 -0.00379 0.00247 -0.01635 Z(2) 0.03821 0.00037 0.00152 0.03973 X(3) -3.36648 -0.03294 -0.00217 -3.36865 Y(3) 2.44344 0.00781 0.00326 2.44669 Z(3) 0.06811 -0.00040 -0.00010 0.06801 X(4) -4.21764 0.01328 -0.00153 -4.21917 Y(4) 1.24038 0.01284 0.00317 1.24355 Z(4) 0.05274 0.00037 0.00096 0.05371 X(5) -2.00534 0.00215 -0.00131 -2.00665 Y(5) 2.28660 0.00633 0.00263 2.28923 Z(5) 0.04376 -0.00101 0.00026 0.04402 X(6) -6.44260 -0.00266 -0.00143 -6.44403 Y(6) 1.04604 -0.00152 0.00332 1.04936 Z(6) 0.05993 0.00035 0.00301 0.06294 X(7) -6.43930 -0.00123 0.00001 -6.43929 Y(7) 3.72639 0.00067 0.00238 3.72877 Z(7) 0.10345 0.00128 -0.00382 0.09963 X(8) -1.52365 0.01040 -0.00166 -1.52532 Y(8) -1.28493 -0.00813 0.00150 -1.28343 Z(8) 0.06956 0.00149 -0.00239 0.06717 X(9) -1.45560 0.02262 -0.00080 -1.45640 Y(9) 1.03918 -0.00914 0.00177 1.04096 Z(9) 0.01825 0.00103 -0.00095 0.01730 X(10) -3.92122 -0.00317 -0.00070 -3.92192 Y(10) 4.62641 0.00188 0.00244 4.62885 Z(10) 0.11043 -0.00009 -0.00378 0.10665 X(11) -5.54616 -0.01272 -0.00171 -5.54788 Y(11) 3.10030 -0.00141 0.00240 3.10270 Z(11) 0.09149 -0.00009 -0.00128 0.09021 X(12) -1.29035 0.00024 -0.00107 -1.29142 Y(12) 3.11042 -0.00167 0.00090 3.11133 Z(12) 0.04019 -0.00179 0.00155 0.04175 X(13) -4.19242 0.00037 -0.00207 -4.19450 Y(13) -0.93923 -0.00128 0.00199 -0.93724 Z(13) 0.04458 0.00090 0.00298 0.04756 X(14) -5.55907 0.00448 -0.00173 -5.56081 Y(14) 1.68137 0.00318 0.00284 1.68420 Z(14) 0.06663 -0.00087 0.00080 0.06743 X(15) -4.23563 0.02564 -0.00154 -4.23718 Y(15) 3.58458 -0.00998 0.00245 3.58703 Z(15) 0.09525 -0.00240 -0.00167 0.09359 X(16) -0.42256 -0.00901 -0.00063 -0.42319 Y(16) 0.96793 0.00062 0.00066 0.96860 Z(16) -0.04072 0.00377 -0.00276 -0.04348 X(17) -2.04393 -0.00185 -0.00213 -2.04606 Y(17) -2.13922 -0.00164 0.00155 -2.13767 Z(17) -0.06782 -0.00080 -0.00847 -0.07629 X(18) -0.49149 -0.00252 -0.00120 -0.49269 Y(18) -1.29512 0.00014 0.00003 -1.29508 Z(18) -0.01036 -0.00794 0.00127 -0.00909 X(19) 2.05920 0.00281 -0.00046 2.05875 Y(19) 0.00707 -0.00617 -0.00445 0.00262 Z(19) -0.13858 0.00094 0.00271 -0.13587 X(20) 3.53548 0.00384 -0.00082 3.53466 Y(20) 0.02091 -0.00717 -0.00240 0.01852 Z(20) -0.13854 0.00020 0.00069 -0.13785 X(21) 3.44895 0.00962 0.00357 3.45252 Y(21) -2.40560 0.00619 -0.00168 -2.40727 Z(21) -0.00971 -0.00047 -0.00032 -0.01003 X(22) 4.21108 -0.00043 0.00138 4.21246 Y(22) -1.16174 0.00300 -0.00041 -1.16215 Z(22) -0.06581 -0.00122 -0.00006 -0.06587 X(23) 2.03502 0.01152 0.00336 2.03837 Y(23) -2.33382 -0.02739 -0.00558 -2.33940 Z(23) -0.03828 0.00416 0.00079 -0.03748 X(24) 1.44582 0.00099 0.00421 1.45003 Y(24) -3.26062 -0.00116 -0.00534 -3.26596 Z(24) -0.01354 0.00478 -0.00251 -0.01606 X(25) 4.02123 -0.00427 -0.00154 4.01970 Y(25) 0.99806 -0.00278 -0.00173 0.99633 Z(25) -0.19247 0.00284 0.00030 -0.19217 X(26) 1.42078 -0.00731 -0.00247 1.41831 Y(26) 1.07211 -0.00380 -0.00472 1.06739 Z(26) -0.17824 0.00307 0.00198 -0.17626 X(27) 1.35921 -0.01517 0.00074 1.35995 Y(27) -1.21015 0.01843 -0.00454 -1.21469 Z(27) -0.09062 -0.00436 0.00241 -0.08820 X(28) 5.62648 -0.01200 0.00258 5.62906 Y(28) -1.53201 0.00257 0.00140 -1.53061 Z(28) -0.01836 -0.00022 -0.00095 -0.01932 X(29) 4.35315 -0.02171 0.00424 4.35738 Y(29) -3.45692 0.00852 -0.00124 -3.45816 Z(29) 0.07360 -0.00296 -0.00108 0.07252 X(30) 5.68936 0.03473 0.00517 5.69454 Y(30) -2.90354 -0.00476 0.00153 -2.90201 Z(30) 0.06695 0.00239 -0.00106 0.06589 X(31) 6.46547 -0.00165 0.00046 6.46593 Y(31) -0.83864 0.00057 0.00340 -0.83524 Z(31) -0.03977 -0.00108 -0.00137 -0.04114 X(32) 6.60189 -0.00747 0.00590 6.60779 Y(32) -3.49999 0.00857 0.00374 -3.49625 Z(32) 0.12463 -0.00107 -0.00172 0.12291 X(33) 4.10149 0.00492 0.00885 4.11034 Y(33) -4.51426 -0.00932 -0.00156 -4.51582 Z(33) 0.13826 -0.00137 -0.00044 0.13783 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 35 -856.99852483 -5.96e-05 4.22e-03 1.09e-03 o 1.67e-02 5.03e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2093958472 -0.1112873729 0.0308442227 C -3.6072837226 -0.0163480556 0.0397315897 C -3.3686451664 2.4466931291 0.0680062602 C -4.2191749836 1.2435470993 0.0537059897 C -2.0066452586 2.2892270031 0.0440164962 H -6.4440274886 1.0493607259 0.0629356069 H -6.4392894434 3.7287717037 0.0996304472 N -1.5253196964 -1.2834264204 0.0671693432 N -1.4564005708 1.0409553863 0.0172965418 H -3.9219205272 4.6288523131 0.1066514055 C -5.5478773645 3.1026978489 0.0902085453 H -1.2914150750 3.1113271607 0.0417451858 H -4.1944977001 -0.9372443990 0.0475636454 C -5.5608054709 1.6842019649 0.0674267577 C -4.2371788641 3.5870340273 0.0935857533 H -0.4231887263 0.9685969073 -0.0434830042 H -2.0460561583 -2.1376690839 -0.0762854088 H -0.4926871871 -1.2950825996 -0.0090925361 C 2.0587455968 0.0026239053 -0.1358718407 C 3.5346587819 0.0185170768 -0.1378489268 C 3.4525153064 -2.4072732870 -0.0100254237 C 4.2124630826 -1.1621512934 -0.0658717296 C 2.0383737337 -2.3394012858 -0.0374824945 H 1.4500322006 -3.2659635278 -0.0160566349 H 4.0196950148 0.9963277171 -0.1921653128 O 1.4183056795 1.0673891072 -0.1762612627 N 1.3599528506 -1.2146943147 -0.0882041724 C 5.6290580422 -1.5306106010 -0.0193160086 C 4.3573827338 -3.4581582401 0.0725187130 C 5.6945391495 -2.9020050827 0.0658895023 H 6.4659266848 -0.8352403027 -0.0411417179 H 6.6077860131 -3.4962499761 0.1229084302 H 4.1103385263 -4.5158182087 0.1378286504 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.209415088773 -0.111363401492 0.030823309400 C -3.607302964237 -0.016424084229 0.039710676429 C -3.368664408013 2.446617100511 0.067985346958 C -4.219194225187 1.243471070670 0.053685076450 C -2.006664500209 2.289150974474 0.043995582876 H -6.444046730175 1.049284697324 0.062914693664 H -6.439308685033 3.728695675043 0.099609533943 N -1.525338938000 -1.283502449004 0.067148429912 N -1.456419812428 1.040879357692 0.017275628572 H -3.921939768836 4.628776284499 0.106630492181 C -5.547896606144 3.102621820290 0.090187632027 H -1.291434316595 3.111251132106 0.041724272495 H -4.194516941692 -0.937320427648 0.047542732143 C -5.560824712473 1.684125936287 0.067405844407 C -4.237198105731 3.586957998712 0.093564840051 H -0.423207967903 0.968520878638 -0.043503917482 H -2.046075399867 -2.137745112527 -0.076306322101 H -0.492706428674 -1.295158628197 -0.009113449377 C 2.058726355185 0.002547876639 -0.135892753943 C 3.534639540318 0.018441048209 -0.137869840109 C 3.452496064757 -2.407349315575 -0.010046336949 C 4.212443840975 -1.162227322010 -0.065892642899 C 2.038354492123 -2.339477314442 -0.037503407777 H 1.450012959017 -3.266039556408 -0.016077548223 H 4.019675773200 0.996251688502 -0.192186226117 O 1.418286437904 1.067313078608 -0.176282175971 N 1.359933608993 -1.214770343337 -0.088225085630 C 5.629038800544 -1.530686629573 -0.019336921900 C 4.357363492214 -3.458234268700 0.072497799754 C 5.694519907856 -2.902081111283 0.065868589011 H 6.465907443204 -0.835316331330 -0.041162631162 H 6.607766771496 -3.496326004740 0.122887516905 H 4.110319284681 -4.515894237270 0.137807737100 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:08:32 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.209415088773 -0.111363401492 0.030823309400 12.000000000000 C -3.607302964237 -0.016424084229 0.039710676429 12.000000000000 C -3.368664408013 2.446617100511 0.067985346958 12.000000000000 C -4.219194225187 1.243471070670 0.053685076450 12.000000000000 C -2.006664500209 2.289150974474 0.043995582876 12.000000000000 H -6.444046730175 1.049284697324 0.062914693664 1.007825032230 H -6.439308685033 3.728695675043 0.099609533943 1.007825032230 N -1.525338938000 -1.283502449004 0.067148429912 14.003074004430 N -1.456419812428 1.040879357692 0.017275628572 14.003074004430 H -3.921939768836 4.628776284499 0.106630492181 1.007825032230 C -5.547896606144 3.102621820290 0.090187632027 12.000000000000 H -1.291434316595 3.111251132106 0.041724272495 1.007825032230 H -4.194516941692 -0.937320427648 0.047542732143 1.007825032230 C -5.560824712473 1.684125936287 0.067405844407 12.000000000000 C -4.237198105731 3.586957998712 0.093564840051 12.000000000000 H -0.423207967903 0.968520878638 -0.043503917482 1.007825032230 H -2.046075399867 -2.137745112527 -0.076306322101 1.007825032230 H -0.492706428674 -1.295158628197 -0.009113449377 1.007825032230 C 2.058726355185 0.002547876639 -0.135892753943 12.000000000000 C 3.534639540318 0.018441048209 -0.137869840109 12.000000000000 C 3.452496064757 -2.407349315575 -0.010046336949 12.000000000000 C 4.212443840975 -1.162227322010 -0.065892642899 12.000000000000 C 2.038354492123 -2.339477314442 -0.037503407777 12.000000000000 H 1.450012959017 -3.266039556408 -0.016077548223 1.007825032230 H 4.019675773200 0.996251688502 -0.192186226117 1.007825032230 O 1.418286437904 1.067313078608 -0.176282175971 15.994914619570 N 1.359933608993 -1.214770343337 -0.088225085630 14.003074004430 C 5.629038800544 -1.530686629573 -0.019336921900 12.000000000000 C 4.357363492214 -3.458234268700 0.072497799754 12.000000000000 C 5.694519907856 -2.902081111283 0.065868589011 12.000000000000 H 6.465907443204 -0.835316331330 -0.041162631162 1.007825032230 H 6.607766771496 -3.496326004740 0.122887516905 1.007825032230 H 4.110319284681 -4.515894237270 0.137807737100 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04743 B = 0.00397 C = 0.00367 [cm^-1] Rotational constants: A = 1421.84312 B = 119.08782 C = 109.94010 [MHz] Nuclear repulsion = 1326.624271710653602 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682279 Total Blocks = 5013 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.036 GiB; user supplied 45.808 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46906 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 33.9912 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.087 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1890202423E-04. Reciprocal condition number of the overlap matrix is 6.9806442442E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99597689270320 -8.56996e+02 3.98074e-05 @DF-RKS iter 1: -856.99855024957708 -2.57336e-03 1.86151e-05 DIIS @DF-RKS iter 2: -856.99537736432490 3.17289e-03 1.48676e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99826202905206 -2.88466e-03 4.93489e-05 DIIS @DF-RKS iter 4: -856.99858513649531 -3.23107e-04 4.79275e-06 DIIS @DF-RKS iter 5: -856.99858395869273 1.17780e-06 5.09766e-06 DIIS @DF-RKS iter 6: -856.99858656735000 -2.60866e-06 2.56436e-06 DIIS @DF-RKS iter 7: -856.99858744892617 -8.81576e-07 7.20156e-07 DIIS @DF-RKS iter 8: -856.99858750760222 -5.86761e-08 2.45265e-07 DIIS @DF-RKS iter 9: -856.99858751520401 -7.60178e-09 6.47452e-08 DIIS @DF-RKS iter 10: -856.99858751575539 -5.51381e-10 1.47609e-08 DIIS @DF-RKS iter 11: -856.99858751576915 -1.37561e-11 4.40845e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000142446 ; deviation = 1.424e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136136 2A -14.381271 3A -14.341883 4A -14.337286 5A -10.297609 6A -10.274735 7A -10.255675 8A -10.235794 9A -10.221829 10A -10.219850 11A -10.219089 12A -10.210180 13A -10.209270 14A -10.201982 15A -10.186272 16A -10.184395 17A -10.177065 18A -10.169974 19A -10.164453 20A -10.159202 21A -1.047096 22A -0.992343 23A -0.940125 24A -0.905180 25A -0.883491 26A -0.850322 27A -0.788370 28A -0.767687 29A -0.749575 30A -0.739240 31A -0.694168 32A -0.680181 33A -0.644610 34A -0.635583 35A -0.604399 36A -0.591534 37A -0.570097 38A -0.564901 39A -0.541445 40A -0.538346 41A -0.513339 42A -0.497736 43A -0.494608 44A -0.479157 45A -0.474555 46A -0.455918 47A -0.447350 48A -0.440140 49A -0.436759 50A -0.434694 51A -0.431110 52A -0.407515 53A -0.402419 54A -0.387053 55A -0.384748 56A -0.370296 57A -0.367548 58A -0.361955 59A -0.351912 60A -0.335212 61A -0.330929 62A -0.320245 63A -0.297099 64A -0.279437 65A -0.269413 66A -0.250076 67A -0.237824 68A -0.215226 69A -0.153883 Virtual: 70A -0.139740 71A -0.035981 72A -0.026012 73A 0.024546 74A 0.031285 75A 0.053598 76A 0.059126 77A 0.070198 78A 0.079746 79A 0.086609 80A 0.088682 81A 0.098139 82A 0.101235 83A 0.106921 84A 0.117111 85A 0.119764 86A 0.134537 87A 0.145902 88A 0.149940 89A 0.160470 90A 0.164829 91A 0.167365 92A 0.198273 93A 0.204034 94A 0.220695 95A 0.236052 96A 0.249079 97A 0.252744 98A 0.270663 99A 0.280696 100A 0.286191 101A 0.297071 102A 0.306446 103A 0.320505 104A 0.321685 105A 0.346016 106A 0.371345 107A 0.382806 108A 0.388543 109A 0.391967 110A 0.404779 111A 0.412335 112A 0.416932 113A 0.424763 114A 0.430755 115A 0.441512 116A 0.453620 117A 0.461564 118A 0.472211 119A 0.472834 120A 0.476843 121A 0.482653 122A 0.483120 123A 0.487525 124A 0.494732 125A 0.501411 126A 0.504786 127A 0.510037 128A 0.510246 129A 0.512611 130A 0.518884 131A 0.522541 132A 0.539440 133A 0.541634 134A 0.550652 135A 0.551212 136A 0.562775 137A 0.564855 138A 0.585527 139A 0.587774 140A 0.595764 141A 0.598839 142A 0.607724 143A 0.613702 144A 0.618680 145A 0.622916 146A 0.630215 147A 0.643543 148A 0.653187 149A 0.662416 150A 0.677271 151A 0.680471 152A 0.682876 153A 0.692372 154A 0.698677 155A 0.704208 156A 0.705628 157A 0.717280 158A 0.721037 159A 0.723518 160A 0.735097 161A 0.758804 162A 0.771488 163A 0.805949 164A 0.812936 165A 0.816587 166A 0.833694 167A 0.836343 168A 0.846983 169A 0.857285 170A 0.864656 171A 0.877667 172A 0.881876 173A 0.890797 174A 0.897793 175A 0.912956 176A 0.918218 177A 0.923229 178A 0.927503 179A 0.944925 180A 0.953719 181A 0.962347 182A 0.964524 183A 0.991377 184A 0.994388 185A 1.001985 186A 1.011252 187A 1.017668 188A 1.018961 189A 1.031373 190A 1.034008 191A 1.038769 192A 1.039979 193A 1.048783 194A 1.053259 195A 1.057854 196A 1.065479 197A 1.080946 198A 1.104680 199A 1.107034 200A 1.112730 201A 1.128906 202A 1.152592 203A 1.158787 204A 1.169969 205A 1.183710 206A 1.185281 207A 1.194264 208A 1.201276 209A 1.227522 210A 1.243432 211A 1.253051 212A 1.289647 213A 1.297765 214A 1.313701 215A 1.323720 216A 1.346825 217A 1.363789 218A 1.380449 219A 1.391178 220A 1.399996 221A 1.417158 222A 1.423558 223A 1.436124 224A 1.443403 225A 1.450300 226A 1.471089 227A 1.474118 228A 1.494521 229A 1.498169 230A 1.509988 231A 1.511343 232A 1.524614 233A 1.525711 234A 1.540519 235A 1.545456 236A 1.552118 237A 1.557136 238A 1.559031 239A 1.574598 240A 1.590077 241A 1.597326 242A 1.611903 243A 1.614050 244A 1.623373 245A 1.632797 246A 1.635253 247A 1.638352 248A 1.661753 249A 1.674590 250A 1.679669 251A 1.683286 252A 1.685531 253A 1.689574 254A 1.694679 255A 1.700121 256A 1.705142 257A 1.739822 258A 1.743101 259A 1.744692 260A 1.745850 261A 1.771043 262A 1.782055 263A 1.784963 264A 1.795311 265A 1.801560 266A 1.804414 267A 1.818331 268A 1.822663 269A 1.829143 270A 1.853917 271A 1.868551 272A 1.872929 273A 1.878791 274A 1.882531 275A 1.899179 276A 1.905756 277A 1.925616 278A 1.937550 279A 1.960451 280A 1.974960 281A 2.012657 282A 2.025507 283A 2.037914 284A 2.047573 285A 2.055639 286A 2.060760 287A 2.070030 288A 2.080624 289A 2.091775 290A 2.103777 291A 2.121596 292A 2.136744 293A 2.139497 294A 2.150645 295A 2.159178 296A 2.170453 297A 2.181068 298A 2.192935 299A 2.208633 300A 2.219363 301A 2.246665 302A 2.248083 303A 2.256438 304A 2.276216 305A 2.283485 306A 2.327111 307A 2.362438 308A 2.383546 309A 2.396477 310A 2.420887 311A 2.434873 312A 2.439605 313A 2.450474 314A 2.461929 315A 2.470428 316A 2.482360 317A 2.493260 318A 2.504310 319A 2.506655 320A 2.532083 321A 2.547470 322A 2.601025 323A 2.611340 324A 2.627067 325A 2.662825 326A 2.684021 327A 2.705691 328A 2.712266 329A 2.769411 330A 2.805258 331A 2.811037 332A 2.825914 333A 2.860975 334A 2.932394 335A 2.961235 336A 3.002104 337A 3.007813 338A 3.043353 339A 3.215971 340A 3.264131 341A 3.290413 342A 3.350154 343A 3.396189 344A 3.502085 345A 3.544041 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99858751576915 => Energetics <= Nuclear Repulsion Energy = 1326.6242717106536020 One-Electron Energy = -3794.5702718784978060 Two-Electron Energy = 1708.8778684056876500 DFT Exchange-Correlation Energy = -97.9304557536124918 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9985875157692590 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 : 3.8993105 -2.4254771 1.4738334 Dipole Y : 0.2528180 -1.8665337 -1.6137156 Dipole Z : -0.2646639 0.2248756 -0.0397883 Magnitude : 2.1858285 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:11:11 2023 Module time: user time = 158.29 seconds = 2.64 minutes system time = 0.85 seconds = 0.01 minutes total time = 159 seconds = 2.65 minutes Total time: user time = 9546.13 seconds = 159.10 minutes system time = 60.43 seconds = 1.01 minutes total time = 9622 seconds = 160.37 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:11:11 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.209415088773 -0.111363401492 0.030823309400 12.000000000000 C -3.607302964237 -0.016424084229 0.039710676429 12.000000000000 C -3.368664408013 2.446617100511 0.067985346958 12.000000000000 C -4.219194225187 1.243471070670 0.053685076450 12.000000000000 C -2.006664500209 2.289150974474 0.043995582876 12.000000000000 H -6.444046730175 1.049284697324 0.062914693664 1.007825032230 H -6.439308685033 3.728695675043 0.099609533943 1.007825032230 N -1.525338938000 -1.283502449004 0.067148429912 14.003074004430 N -1.456419812428 1.040879357692 0.017275628572 14.003074004430 H -3.921939768836 4.628776284499 0.106630492181 1.007825032230 C -5.547896606144 3.102621820290 0.090187632027 12.000000000000 H -1.291434316595 3.111251132106 0.041724272495 1.007825032230 H -4.194516941692 -0.937320427648 0.047542732143 1.007825032230 C -5.560824712473 1.684125936287 0.067405844407 12.000000000000 C -4.237198105731 3.586957998712 0.093564840051 12.000000000000 H -0.423207967903 0.968520878638 -0.043503917482 1.007825032230 H -2.046075399867 -2.137745112527 -0.076306322101 1.007825032230 H -0.492706428674 -1.295158628197 -0.009113449377 1.007825032230 C 2.058726355185 0.002547876639 -0.135892753943 12.000000000000 C 3.534639540318 0.018441048209 -0.137869840109 12.000000000000 C 3.452496064757 -2.407349315575 -0.010046336949 12.000000000000 C 4.212443840975 -1.162227322010 -0.065892642899 12.000000000000 C 2.038354492123 -2.339477314442 -0.037503407777 12.000000000000 H 1.450012959017 -3.266039556408 -0.016077548223 1.007825032230 H 4.019675773200 0.996251688502 -0.192186226117 1.007825032230 O 1.418286437904 1.067313078608 -0.176282175971 15.994914619570 N 1.359933608993 -1.214770343337 -0.088225085630 14.003074004430 C 5.629038800544 -1.530686629573 -0.019336921900 12.000000000000 C 4.357363492214 -3.458234268700 0.072497799754 12.000000000000 C 5.694519907856 -2.902081111283 0.065868589011 12.000000000000 H 6.465907443204 -0.835316331330 -0.041162631162 1.007825032230 H 6.607766771496 -3.496326004740 0.122887516905 1.007825032230 H 4.110319284681 -4.515894237270 0.137807737100 1.007825032230 Nuclear repulsion = 1326.624271710653602 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682279 Total Blocks = 5013 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000168124295 -0.002269557328 -0.000160069712 2 0.000735379773 0.000354356555 0.000037378397 3 0.002593087385 -0.000253513998 0.000088133586 4 -0.001447362999 -0.000957004414 -0.000031556663 5 0.000318820082 0.000456392924 0.000148541129 6 0.000596864432 0.000432654756 0.000019152036 7 0.001009882059 -0.000592368608 -0.000230258382 8 -0.000612952281 0.001530153299 -0.000044459775 9 -0.001928868945 0.000580923246 -0.000120210118 10 0.000516289107 -0.000117728669 -0.000004364313 11 0.000785126800 0.000317647529 0.000076187073 12 -0.000458370869 -0.000470584856 0.000271629042 13 -0.000088765367 -0.000087255051 -0.000098537310 14 -0.000805625573 -0.000464122872 0.000048095044 15 -0.002966886394 0.000652749626 0.000255477633 16 0.001220150757 -0.000165246554 -0.000576978325 17 -0.000242049453 -0.000541600522 -0.000090311893 18 0.000451911653 -0.000111854553 0.001043323703 19 0.000411539367 0.000056176600 0.000178107398 20 -0.000606922889 0.000048717777 -0.000102100257 21 -0.000842025902 -0.000061569024 -0.000047948580 22 -0.000407182999 0.000477343847 0.000117070979 23 -0.000634146841 0.000776226426 -0.000202590653 24 -0.000025045483 0.000487973240 -0.000720347541 25 0.000693662603 0.000462386738 -0.000361738391 26 0.000288939148 0.001066863852 -0.000462487496 27 0.000865736602 -0.000274383200 0.000378418752 28 0.002031069190 -0.000217588525 0.000021633571 29 0.000961451148 -0.002132078884 0.000320115216 30 -0.002775145945 0.000446982214 -0.000178699422 31 -0.000042835983 -0.000163357891 0.000126455429 32 0.000592289206 -0.000755027355 0.000093612165 33 -0.000212628289 0.001511519058 0.000182975830 *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:12:13 2023 Module time: user time = 61.20 seconds = 1.02 minutes system time = 0.52 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 9607.33 seconds = 160.12 minutes system time = 60.95 seconds = 1.02 minutes total time = 9684 seconds = 161.40 minutes ----------------------------------------- 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 -4.17518942 -0.21044633 0.05824761 6.000000 12.000000 -6.81681465 -0.03103702 0.07504230 6.000000 12.000000 -6.36585314 4.62343625 0.12847369 6.000000 12.000000 -7.97312156 2.34981977 0.10145009 6.000000 12.000000 -3.79204633 4.32586840 0.08313960 1.000000 1.007825 -12.17748346 1.98286071 0.11889154 1.000000 1.007825 -12.16852985 7.04621363 0.18823474 7.000000 14.003074 -2.88247284 -2.42546811 0.12689214 7.000000 14.003074 -2.75223457 1.96697692 0.03264621 1.000000 1.007825 -7.41139204 8.74711947 0.20150243 6.000000 12.000000 -10.48400516 5.86310551 0.17042992 1.000000 1.007825 -2.44045717 5.87941255 0.07884745 1.000000 1.007825 -7.92648825 -1.77127890 0.08984274 6.000000 12.000000 -10.50843574 3.18253678 0.12737859 6.000000 12.000000 -8.00714396 6.77836824 0.17681192 1.000000 1.007825 -0.79974715 1.83023921 -0.08221049 1.000000 1.007825 -3.86652214 -4.03975279 -0.14419805 1.000000 1.007825 -0.93108021 -2.44749510 -0.01722192 6.000000 12.000000 3.89042898 0.00481479 -0.25680009 6.000000 12.000000 6.67950068 0.03484853 -0.26053624 6.000000 12.000000 6.52427201 -4.54923089 -0.01898483 6.000000 12.000000 7.96036518 -2.19629133 -0.12451905 6.000000 12.000000 3.85193174 -4.42097140 -0.07087117 1.000000 1.007825 2.74012737 -6.17192028 -0.03038216 1.000000 1.007825 7.59608632 1.88264284 -0.36317933 8.000000 15.994915 2.68017294 2.01692941 -0.33312503 7.000000 14.003074 2.56990207 -2.29558325 -0.16672125 6.000000 12.000000 10.63734168 -2.89257851 -0.03654149 6.000000 12.000000 8.23422363 -6.53511565 0.13700099 6.000000 12.000000 10.76108304 -5.48413849 0.12447359 1.000000 1.007825 12.21879422 -1.57851909 -0.07778610 1.000000 1.007825 12.48686950 -6.60709859 0.23222375 1.000000 1.007825 7.76737774 -8.53380332 0.26041888 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.175189 -2.209415 Y(1) = -0.210446 -0.111363 Z(1) = 0.058248 0.030823 X(2) = -6.816815 -3.607303 Y(2) = -0.031037 -0.016424 Z(2) = 0.075042 0.039711 X(3) = -6.365853 -3.368664 Y(3) = 4.623436 2.446617 Z(3) = 0.128474 0.067985 X(4) = -7.973122 -4.219194 Y(4) = 2.349820 1.243471 Z(4) = 0.101450 0.053685 X(5) = -3.792046 -2.006665 Y(5) = 4.325868 2.289151 Z(5) = 0.083140 0.043996 X(6) = -12.177483 -6.444047 Y(6) = 1.982861 1.049285 Z(6) = 0.118892 0.062915 X(7) = -12.168530 -6.439309 Y(7) = 7.046214 3.728696 Z(7) = 0.188235 0.099610 X(8) = -2.882473 -1.525339 Y(8) = -2.425468 -1.283502 Z(8) = 0.126892 0.067148 X(9) = -2.752235 -1.456420 Y(9) = 1.966977 1.040879 Z(9) = 0.032646 0.017276 X(10) = -7.411392 -3.921940 Y(10) = 8.747119 4.628776 Z(10) = 0.201502 0.106630 X(11) = -10.484005 -5.547897 Y(11) = 5.863106 3.102622 Z(11) = 0.170430 0.090188 X(12) = -2.440457 -1.291434 Y(12) = 5.879413 3.111251 Z(12) = 0.078847 0.041724 X(13) = -7.926488 -4.194517 Y(13) = -1.771279 -0.937320 Z(13) = 0.089843 0.047543 X(14) = -10.508436 -5.560825 Y(14) = 3.182537 1.684126 Z(14) = 0.127379 0.067406 X(15) = -8.007144 -4.237198 Y(15) = 6.778368 3.586958 Z(15) = 0.176812 0.093565 X(16) = -0.799747 -0.423208 Y(16) = 1.830239 0.968521 Z(16) = -0.082210 -0.043504 X(17) = -3.866522 -2.046075 Y(17) = -4.039753 -2.137745 Z(17) = -0.144198 -0.076306 X(18) = -0.931080 -0.492706 Y(18) = -2.447495 -1.295159 Z(18) = -0.017222 -0.009113 X(19) = 3.890429 2.058726 Y(19) = 0.004815 0.002548 Z(19) = -0.256800 -0.135893 X(20) = 6.679501 3.534640 Y(20) = 0.034849 0.018441 Z(20) = -0.260536 -0.137870 X(21) = 6.524272 3.452496 Y(21) = -4.549231 -2.407349 Z(21) = -0.018985 -0.010046 X(22) = 7.960365 4.212444 Y(22) = -2.196291 -1.162227 Z(22) = -0.124519 -0.065893 X(23) = 3.851932 2.038354 Y(23) = -4.420971 -2.339477 Z(23) = -0.070871 -0.037503 X(24) = 2.740127 1.450013 Y(24) = -6.171920 -3.266040 Z(24) = -0.030382 -0.016078 X(25) = 7.596086 4.019676 Y(25) = 1.882643 0.996252 Z(25) = -0.363179 -0.192186 X(26) = 2.680173 1.418286 Y(26) = 2.016929 1.067313 Z(26) = -0.333125 -0.176282 X(27) = 2.569902 1.359934 Y(27) = -2.295583 -1.214770 Z(27) = -0.166721 -0.088225 X(28) = 10.637342 5.629039 Y(28) = -2.892579 -1.530687 Z(28) = -0.036541 -0.019337 X(29) = 8.234224 4.357363 Y(29) = -6.535116 -3.458234 Z(29) = 0.137001 0.072498 X(30) = 10.761083 5.694520 Y(30) = -5.484138 -2.902081 Z(30) = 0.124474 0.065869 X(31) = 12.218794 6.465907 Y(31) = -1.578519 -0.835316 Z(31) = -0.077786 -0.041163 X(32) = 12.486869 6.607767 Y(32) = -6.607099 -3.496326 Z(32) = 0.232224 0.122888 X(33) = 7.767378 4.110319 Y(33) = -8.533803 -4.515894 Z(33) = 0.260419 0.137808 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.20942 0.00139 -0.00601 -2.21543 Y(1) -0.11136 0.01870 0.00627 -0.10509 Z(1) 0.03082 0.00132 -0.00202 0.02880 X(2) -3.60730 -0.00606 -0.00627 -3.61358 Y(2) -0.01642 -0.00292 0.00515 -0.01128 Z(2) 0.03971 -0.00031 0.00407 0.04378 X(3) -3.36866 -0.02136 -0.00584 -3.37451 Y(3) 2.44662 0.00209 0.00849 2.45511 Z(3) 0.06799 -0.00073 -0.00079 0.06719 X(4) -4.21919 0.01192 -0.00204 -4.22123 Y(4) 1.24347 0.00788 0.00634 1.24981 Z(4) 0.05369 0.00026 0.00258 0.05626 X(5) -2.00666 -0.00263 -0.00412 -2.01078 Y(5) 2.28915 -0.00376 0.00471 2.29386 Z(5) 0.04400 -0.00122 0.00005 0.04405 X(6) -6.44405 -0.00492 -0.00520 -6.44925 Y(6) 1.04928 -0.00356 0.00814 1.05742 Z(6) 0.06291 -0.00016 0.00871 0.07162 X(7) -6.43931 -0.00832 -0.00327 -6.44258 Y(7) 3.72870 0.00488 0.00821 3.73691 Z(7) 0.09961 0.00190 -0.01049 0.08912 X(8) -1.52534 0.00505 -0.00729 -1.53263 Y(8) -1.28350 -0.01261 0.00218 -1.28132 Z(8) 0.06715 0.00037 -0.00656 0.06058 X(9) -1.45642 0.01589 -0.00030 -1.45672 Y(9) 1.04088 -0.00479 0.00686 1.04774 Z(9) 0.01728 0.00099 -0.00251 0.01476 X(10) -3.92194 -0.00425 -0.00383 -3.92577 Y(10) 4.62878 0.00097 0.00627 4.63505 Z(10) 0.10663 0.00004 -0.01107 0.09556 X(11) -5.54790 -0.00647 -0.00559 -5.55349 Y(11) 3.10262 -0.00262 0.00595 3.10857 Z(11) 0.09019 -0.00063 -0.00426 0.08593 X(12) -1.29143 0.00378 -0.00190 -1.29334 Y(12) 3.11125 0.00388 0.00433 3.11558 Z(12) 0.04172 -0.00224 0.00373 0.04546 X(13) -4.19452 0.00073 -0.00447 -4.19899 Y(13) -0.93732 0.00072 0.00850 -0.92882 Z(13) 0.04754 0.00081 0.00877 0.05631 X(14) -5.56082 0.00664 -0.00472 -5.56554 Y(14) 1.68413 0.00382 0.01099 1.69512 Z(14) 0.06741 -0.00040 0.00224 0.06965 X(15) -4.23720 0.02444 -0.00038 -4.23758 Y(15) 3.58696 -0.00538 0.00879 3.59575 Z(15) 0.09356 -0.00210 -0.00546 0.08811 X(16) -0.42321 -0.01005 -0.00398 -0.42719 Y(16) 0.96852 0.00136 0.00262 0.97114 Z(16) -0.04350 0.00475 -0.00659 -0.05010 X(17) -2.04608 0.00199 -0.00482 -2.05089 Y(17) -2.13775 0.00446 0.00753 -2.13021 Z(17) -0.07631 0.00074 -0.02429 -0.10059 X(18) -0.49271 -0.00372 -0.00345 -0.49616 Y(18) -1.29516 0.00092 -0.00031 -1.29547 Z(18) -0.00911 -0.00860 -0.00022 -0.00933 X(19) 2.05873 -0.00339 -0.00318 2.05554 Y(19) 0.00255 -0.00046 -0.01384 -0.01129 Z(19) -0.13589 -0.00147 0.00710 -0.12879 X(20) 3.53464 0.00500 -0.00279 3.53185 Y(20) 0.01844 -0.00040 -0.00655 0.01189 Z(20) -0.13787 0.00084 0.00253 -0.13534 X(21) 3.45250 0.00694 0.01110 3.46360 Y(21) -2.40735 0.00051 -0.00925 -2.41660 Z(21) -0.01005 0.00040 -0.00064 -0.01068 X(22) 4.21244 0.00335 0.00620 4.21864 Y(22) -1.16223 -0.00393 -0.00288 -1.16511 Z(22) -0.06589 -0.00096 -0.00066 -0.06655 X(23) 2.03835 0.00522 0.00886 2.04722 Y(23) -2.33948 -0.00640 -0.01165 -2.35113 Z(23) -0.03750 0.00167 0.00219 -0.03531 X(24) 1.45001 0.00021 0.01225 1.46227 Y(24) -3.26604 -0.00402 -0.01748 -3.28352 Z(24) -0.01608 0.00593 -0.00532 -0.02140 X(25) 4.01968 -0.00571 -0.00600 4.01368 Y(25) 0.99625 -0.00381 -0.00571 0.99054 Z(25) -0.19219 0.00298 0.00173 -0.19046 X(26) 1.41829 -0.00238 -0.00773 1.41055 Y(26) 1.06731 -0.00879 -0.01666 1.05065 Z(26) -0.17628 0.00381 0.00703 -0.16925 X(27) 1.35993 -0.00713 0.00236 1.36229 Y(27) -1.21477 0.00226 -0.01822 -1.23299 Z(27) -0.08823 -0.00312 0.00675 -0.08148 X(28) 5.62904 -0.01673 0.00221 5.63125 Y(28) -1.53069 0.00179 0.00427 -1.52641 Z(28) -0.01934 -0.00018 -0.00311 -0.02244 X(29) 4.35736 -0.00792 0.01397 4.37134 Y(29) -3.45823 0.01757 -0.00008 -3.45831 Z(29) 0.07250 -0.00264 -0.00382 0.06868 X(30) 5.69452 0.02286 0.01518 5.70970 Y(30) -2.90208 -0.00368 0.00398 -2.89810 Z(30) 0.06587 0.00147 -0.00318 0.06268 X(31) 6.46591 0.00035 0.00158 6.46749 Y(31) -0.83532 0.00135 0.01085 -0.82447 Z(31) -0.04116 -0.00104 -0.00442 -0.04559 X(32) 6.60777 -0.00488 0.01772 6.62549 Y(32) -3.49633 0.00622 0.01158 -3.48475 Z(32) 0.12289 -0.00077 -0.00501 0.11787 X(33) 4.11032 0.00175 0.02675 4.13707 Y(33) -4.51589 -0.01245 -0.00565 -4.52155 Z(33) 0.13781 -0.00151 -0.00210 0.13571 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 36 -856.99858752 -6.27e-05 2.97e-03 8.27e-04 o 5.06e-02 1.51e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2154296023 -0.1050886820 0.0288005297 C -3.6135772478 -0.0112784585 0.0437816562 C -3.3745084317 2.4551072626 0.0671908081 C -4.2212318463 1.2498096326 0.0562626638 C -2.0107839279 2.2938643068 0.0440493939 H -6.4492487759 1.0574222871 0.0716213759 H -6.4425785917 3.7369083119 0.0891174980 N -1.5326285202 -1.2813202631 0.0605840173 N -1.4567223017 1.0477367456 0.0147635678 H -3.9257741561 4.6350486412 0.0955642899 C -5.5534910296 3.1085672125 0.0859310924 H -1.2933374115 3.1155765479 0.0454573170 H -4.1989869493 -0.9288240052 0.0563131955 C -5.5655433665 1.6951168429 0.0696465908 C -4.2375762850 3.5957464559 0.0881082376 H -0.4271857776 0.9711440963 -0.0500969176 H -2.0508914855 -2.1302108332 -0.1005920138 H -0.4961605252 -1.2954682698 -0.0093349260 C 2.0555417546 -0.0112930837 -0.1287908683 C 3.5318512481 0.0118943100 -0.1353445337 C 3.4635985791 -2.4165988547 -0.0106835971 C 4.2186411365 -1.1651117513 -0.0665499007 C 2.0472157932 -2.3511275376 -0.0353123229 H 1.4622673443 -3.2835190639 -0.0213978612 H 4.0136758615 0.9905412476 -0.1904582755 O 1.4105517717 1.0506545420 -0.1692515387 N 1.3622914801 -1.2329892169 -0.0814790656 C 5.6312480330 -1.5264123786 -0.0224431985 C 4.3713364090 -3.4583132914 0.0686807537 C 5.7096994144 -2.8981015432 0.0626845833 H 6.4674864182 -0.8244705526 -0.0455866760 H 6.6254913877 -3.4847478698 0.1178728750 H 4.1370738564 -4.5215482377 0.1357109442 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.215518415524 -0.104679975355 0.028820181266 C -3.613666061080 -0.010869751927 0.043801307841 C -3.374597244999 2.455515969185 0.067210459673 C -4.221320659605 1.250218339226 0.056282315359 C -2.010872741152 2.294273013348 0.044069045469 H -6.449337589177 1.057830993677 0.071641027553 H -6.442667404983 3.737317018457 0.089137149638 N -1.532717333484 -1.280911556537 0.060603668884 N -1.456811114984 1.048145452208 0.014783219428 H -3.925862969329 4.635457347830 0.095583941517 C -5.553579842850 3.108975919103 0.085950744007 H -1.293426224758 3.115985254541 0.045476968615 H -4.199075762587 -0.928415298584 0.056332847132 C -5.565632179742 1.695525549485 0.069666242370 C -4.237665098256 3.596155162506 0.088127889237 H -0.427274590824 0.971552802919 -0.050077266027 H -2.050980298732 -2.129802126590 -0.100572362234 H -0.496249338484 -1.295059563248 -0.009315274367 C 2.055452941281 -0.010884377148 -0.128771216708 C 3.531762434807 0.012303016611 -0.135324882108 C 3.463509765866 -2.416190148098 -0.010663945489 C 4.218552323190 -1.164703044744 -0.066530249074 C 2.047126979891 -2.350718830971 -0.035292671284 H 1.462178531029 -3.283110357328 -0.021378209600 H 4.013587048222 0.990949954174 -0.190438623872 O 1.410462958450 1.051063248566 -0.169231887095 N 1.362202666799 -1.232580510257 -0.081459414016 C 5.631159219709 -1.526003671995 -0.022423546886 C 4.371247595745 -3.457904584839 0.068700405351 C 5.709610601157 -2.897692836618 0.062704234886 H 6.467397604937 -0.824061846020 -0.045567024412 H 6.625402574440 -3.484339163199 0.117892526611 H 4.136985043079 -4.521139531111 0.135730595814 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:12:13 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.215518415524 -0.104679975355 0.028820181266 12.000000000000 C -3.613666061080 -0.010869751927 0.043801307841 12.000000000000 C -3.374597244999 2.455515969185 0.067210459673 12.000000000000 C -4.221320659605 1.250218339226 0.056282315359 12.000000000000 C -2.010872741152 2.294273013348 0.044069045469 12.000000000000 H -6.449337589177 1.057830993677 0.071641027553 1.007825032230 H -6.442667404983 3.737317018457 0.089137149638 1.007825032230 N -1.532717333484 -1.280911556537 0.060603668884 14.003074004430 N -1.456811114984 1.048145452208 0.014783219428 14.003074004430 H -3.925862969329 4.635457347830 0.095583941517 1.007825032230 C -5.553579842850 3.108975919103 0.085950744007 12.000000000000 H -1.293426224758 3.115985254541 0.045476968615 1.007825032230 H -4.199075762587 -0.928415298584 0.056332847132 1.007825032230 C -5.565632179742 1.695525549485 0.069666242370 12.000000000000 C -4.237665098256 3.596155162506 0.088127889237 12.000000000000 H -0.427274590824 0.971552802919 -0.050077266027 1.007825032230 H -2.050980298732 -2.129802126590 -0.100572362234 1.007825032230 H -0.496249338484 -1.295059563248 -0.009315274367 1.007825032230 C 2.055452941281 -0.010884377148 -0.128771216708 12.000000000000 C 3.531762434807 0.012303016611 -0.135324882108 12.000000000000 C 3.463509765866 -2.416190148098 -0.010663945489 12.000000000000 C 4.218552323190 -1.164703044744 -0.066530249074 12.000000000000 C 2.047126979891 -2.350718830971 -0.035292671284 12.000000000000 H 1.462178531029 -3.283110357328 -0.021378209600 1.007825032230 H 4.013587048222 0.990949954174 -0.190438623872 1.007825032230 O 1.410462958450 1.051063248566 -0.169231887095 15.994914619570 N 1.362202666799 -1.232580510257 -0.081459414016 14.003074004430 C 5.631159219709 -1.526003671995 -0.022423546886 12.000000000000 C 4.371247595745 -3.457904584839 0.068700405351 12.000000000000 C 5.709610601157 -2.897692836618 0.062704234886 12.000000000000 H 6.467397604937 -0.824061846020 -0.045567024412 1.007825032230 H 6.625402574440 -3.484339163199 0.117892526611 1.007825032230 H 4.136985043079 -4.521139531111 0.135730595814 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04756 B = 0.00396 C = 0.00366 [cm^-1] Rotational constants: A = 1425.93291 B = 118.69886 C = 109.62811 [MHz] Nuclear repulsion = 1325.809382308418208 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682360 Total Blocks = 5003 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.035 GiB; user supplied 45.810 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46909 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.0550 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.084 [GiB]. Minimum eigenvalue in the overlap matrix is 4.2063528048E-04. Reciprocal condition number of the overlap matrix is 7.0117276236E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99483974674160 -8.56995e+02 1.34967e-04 @DF-RKS iter 1: -856.99852539073220 -3.68564e-03 2.41263e-05 DIIS @DF-RKS iter 2: -856.99817881836520 3.46572e-04 5.96991e-05 DIIS @DF-RKS iter 3: -856.99658473953014 1.59408e-03 1.14416e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99856414071201 -1.97940e-03 4.87891e-06 DIIS @DF-RKS iter 5: -856.99856427293582 -1.32224e-07 3.91438e-06 DIIS @DF-RKS iter 6: -856.99856513293162 -8.59996e-07 2.35409e-06 DIIS @DF-RKS iter 7: -856.99856587476370 -7.41832e-07 7.76955e-07 DIIS @DF-RKS iter 8: -856.99856593599884 -6.12351e-08 2.55083e-07 DIIS @DF-RKS iter 9: -856.99856594201003 -6.01119e-09 1.04880e-07 DIIS @DF-RKS iter 10: -856.99856594228459 -2.74554e-10 7.61263e-08 DIIS @DF-RKS iter 11: -856.99856594288963 -6.05041e-10 3.56650e-08 DIIS @DF-RKS iter 12: -856.99856594308460 -1.94973e-10 5.09277e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000148105 ; deviation = 1.481e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136595 2A -14.381941 3A -14.341850 4A -14.337724 5A -10.298088 6A -10.275104 7A -10.256031 8A -10.236351 9A -10.221547 10A -10.219839 11A -10.218916 12A -10.209987 13A -10.208886 14A -10.201855 15A -10.186585 16A -10.184825 17A -10.177446 18A -10.170121 19A -10.164342 20A -10.159381 21A -1.047502 22A -0.991815 23A -0.940634 24A -0.904743 25A -0.883893 26A -0.850441 27A -0.788086 28A -0.768061 29A -0.749321 30A -0.739092 31A -0.694054 32A -0.679906 33A -0.644541 34A -0.635705 35A -0.605030 36A -0.591642 37A -0.569872 38A -0.564441 39A -0.541459 40A -0.537955 41A -0.513621 42A -0.498487 43A -0.494096 44A -0.479099 45A -0.474615 46A -0.455644 47A -0.447691 48A -0.440310 49A -0.437506 50A -0.434972 51A -0.430739 52A -0.406793 53A -0.401791 54A -0.387229 55A -0.385091 56A -0.369560 57A -0.367594 58A -0.362717 59A -0.351711 60A -0.335664 61A -0.331225 62A -0.320424 63A -0.297641 64A -0.279160 65A -0.269610 66A -0.250087 67A -0.238002 68A -0.215618 69A -0.153678 Virtual: 70A -0.139495 71A -0.036034 72A -0.026658 73A 0.024485 74A 0.030483 75A 0.054142 76A 0.059708 77A 0.070304 78A 0.079743 79A 0.086613 80A 0.088651 81A 0.097832 82A 0.101175 83A 0.107143 84A 0.117367 85A 0.119537 86A 0.134734 87A 0.145581 88A 0.149847 89A 0.160104 90A 0.164544 91A 0.167007 92A 0.197210 93A 0.203548 94A 0.222468 95A 0.235552 96A 0.249066 97A 0.251933 98A 0.270229 99A 0.280803 100A 0.286228 101A 0.296409 102A 0.305494 103A 0.319672 104A 0.321972 105A 0.346442 106A 0.370805 107A 0.382447 108A 0.388380 109A 0.392085 110A 0.404906 111A 0.412703 112A 0.416411 113A 0.424331 114A 0.430685 115A 0.440682 116A 0.453626 117A 0.460919 118A 0.471901 119A 0.472982 120A 0.477045 121A 0.482940 122A 0.483325 123A 0.486976 124A 0.494791 125A 0.501555 126A 0.504590 127A 0.509840 128A 0.510379 129A 0.512810 130A 0.518749 131A 0.521953 132A 0.539413 133A 0.541546 134A 0.550071 135A 0.551102 136A 0.563016 137A 0.565295 138A 0.585043 139A 0.587321 140A 0.596118 141A 0.598466 142A 0.607245 143A 0.613764 144A 0.618441 145A 0.622534 146A 0.630573 147A 0.643534 148A 0.653066 149A 0.662070 150A 0.676816 151A 0.680639 152A 0.683108 153A 0.692311 154A 0.698568 155A 0.703946 156A 0.705528 157A 0.716518 158A 0.720793 159A 0.723478 160A 0.735609 161A 0.758751 162A 0.772066 163A 0.805169 164A 0.812446 165A 0.816291 166A 0.832987 167A 0.836106 168A 0.847332 169A 0.857345 170A 0.864635 171A 0.877216 172A 0.881890 173A 0.891030 174A 0.897968 175A 0.913139 176A 0.917552 177A 0.923000 178A 0.927420 179A 0.944677 180A 0.953876 181A 0.961742 182A 0.964753 183A 0.990784 184A 0.993880 185A 1.001353 186A 1.011002 187A 1.016736 188A 1.019724 189A 1.031730 190A 1.033736 191A 1.037907 192A 1.040652 193A 1.048769 194A 1.052833 195A 1.058010 196A 1.065838 197A 1.080320 198A 1.103009 199A 1.106954 200A 1.113181 201A 1.128501 202A 1.151788 203A 1.158256 204A 1.169407 205A 1.182863 206A 1.184339 207A 1.193628 208A 1.199729 209A 1.228481 210A 1.244205 211A 1.252078 212A 1.288566 213A 1.297032 214A 1.313260 215A 1.323458 216A 1.347064 217A 1.363662 218A 1.380533 219A 1.391631 220A 1.400137 221A 1.416757 222A 1.422769 223A 1.436979 224A 1.443060 225A 1.450956 226A 1.470380 227A 1.474185 228A 1.495353 229A 1.498366 230A 1.508846 231A 1.511125 232A 1.524848 233A 1.526323 234A 1.539150 235A 1.545120 236A 1.551675 237A 1.556306 238A 1.558444 239A 1.574324 240A 1.590239 241A 1.597763 242A 1.612685 243A 1.612892 244A 1.622437 245A 1.633188 246A 1.634144 247A 1.637856 248A 1.662086 249A 1.674292 250A 1.679824 251A 1.683873 252A 1.686389 253A 1.688952 254A 1.693312 255A 1.699658 256A 1.704670 257A 1.738126 258A 1.741324 259A 1.744093 260A 1.745467 261A 1.772079 262A 1.781109 263A 1.784655 264A 1.794717 265A 1.801458 266A 1.804293 267A 1.819553 268A 1.823291 269A 1.829413 270A 1.852310 271A 1.869487 272A 1.871532 273A 1.879307 274A 1.882786 275A 1.898650 276A 1.905906 277A 1.925891 278A 1.937624 279A 1.960459 280A 1.974117 281A 2.011902 282A 2.025051 283A 2.036951 284A 2.046248 285A 2.056333 286A 2.060395 287A 2.070116 288A 2.081369 289A 2.091189 290A 2.103675 291A 2.121611 292A 2.135605 293A 2.138927 294A 2.150395 295A 2.158257 296A 2.169962 297A 2.180850 298A 2.193205 299A 2.208331 300A 2.219625 301A 2.246823 302A 2.248181 303A 2.257746 304A 2.277732 305A 2.282844 306A 2.327000 307A 2.364307 308A 2.383905 309A 2.395196 310A 2.419628 311A 2.435967 312A 2.438613 313A 2.450599 314A 2.461769 315A 2.468551 316A 2.482874 317A 2.491890 318A 2.503964 319A 2.504881 320A 2.531896 321A 2.547085 322A 2.598453 323A 2.611507 324A 2.625684 325A 2.662814 326A 2.684575 327A 2.705253 328A 2.711498 329A 2.767943 330A 2.805892 331A 2.810202 332A 2.822687 333A 2.860552 334A 2.932181 335A 2.962719 336A 3.000661 337A 3.006287 338A 3.042700 339A 3.213124 340A 3.264453 341A 3.288238 342A 3.347652 343A 3.394798 344A 3.501788 345A 3.540971 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99856594308460 => Energetics <= Nuclear Repulsion Energy = 1325.8093823084182077 One-Electron Energy = -3792.9320694306852602 Two-Electron Energy = 1708.0516132185300648 DFT Exchange-Correlation Energy = -97.9274920393476549 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9985659430845999 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 : 3.8730651 -2.4065331 1.4665320 Dipole Y : 0.2273184 -1.8251662 -1.5978477 Dipole Z : -0.2361417 0.1814919 -0.0546497 Magnitude : 2.1695207 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:15:01 2023 Module time: user time = 166.22 seconds = 2.77 minutes system time = 0.87 seconds = 0.01 minutes total time = 168 seconds = 2.80 minutes Total time: user time = 9773.81 seconds = 162.90 minutes system time = 61.82 seconds = 1.03 minutes total time = 9852 seconds = 164.20 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:15:01 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.215518415524 -0.104679975355 0.028820181266 12.000000000000 C -3.613666061080 -0.010869751927 0.043801307841 12.000000000000 C -3.374597244999 2.455515969185 0.067210459673 12.000000000000 C -4.221320659605 1.250218339226 0.056282315359 12.000000000000 C -2.010872741152 2.294273013348 0.044069045469 12.000000000000 H -6.449337589177 1.057830993677 0.071641027553 1.007825032230 H -6.442667404983 3.737317018457 0.089137149638 1.007825032230 N -1.532717333484 -1.280911556537 0.060603668884 14.003074004430 N -1.456811114984 1.048145452208 0.014783219428 14.003074004430 H -3.925862969329 4.635457347830 0.095583941517 1.007825032230 C -5.553579842850 3.108975919103 0.085950744007 12.000000000000 H -1.293426224758 3.115985254541 0.045476968615 1.007825032230 H -4.199075762587 -0.928415298584 0.056332847132 1.007825032230 C -5.565632179742 1.695525549485 0.069666242370 12.000000000000 C -4.237665098256 3.596155162506 0.088127889237 12.000000000000 H -0.427274590824 0.971552802919 -0.050077266027 1.007825032230 H -2.050980298732 -2.129802126590 -0.100572362234 1.007825032230 H -0.496249338484 -1.295059563248 -0.009315274367 1.007825032230 C 2.055452941281 -0.010884377148 -0.128771216708 12.000000000000 C 3.531762434807 0.012303016611 -0.135324882108 12.000000000000 C 3.463509765866 -2.416190148098 -0.010663945489 12.000000000000 C 4.218552323190 -1.164703044744 -0.066530249074 12.000000000000 C 2.047126979891 -2.350718830971 -0.035292671284 12.000000000000 H 1.462178531029 -3.283110357328 -0.021378209600 1.007825032230 H 4.013587048222 0.990949954174 -0.190438623872 1.007825032230 O 1.410462958450 1.051063248566 -0.169231887095 15.994914619570 N 1.362202666799 -1.232580510257 -0.081459414016 14.003074004430 C 5.631159219709 -1.526003671995 -0.022423546886 12.000000000000 C 4.371247595745 -3.457904584839 0.068700405351 12.000000000000 C 5.709610601157 -2.897692836618 0.062704234886 12.000000000000 H 6.467397604937 -0.824061846020 -0.045567024412 1.007825032230 H 6.625402574440 -3.484339163199 0.117892526611 1.007825032230 H 4.136985043079 -4.521139531111 0.135730595814 1.007825032230 Nuclear repulsion = 1325.809382308418208 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682360 Total Blocks = 5003 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002941734584 -0.001005001207 -0.000208938716 2 -0.001936380675 -0.002766291050 0.000162450206 3 -0.001289511452 0.001833114868 0.000217871254 4 0.002348628594 -0.002969582778 -0.000043255027 5 -0.000871941772 -0.001195120040 0.000141283330 6 -0.000382430989 -0.000478940759 0.000185116019 7 0.001488888435 -0.000663005398 -0.000372458334 8 -0.004124939328 -0.002914822672 -0.000332694280 9 0.004715640283 0.002999678710 -0.000332821616 10 -0.000391820330 -0.002241294464 -0.000045091043 11 -0.003019498651 -0.003280222807 0.000121923777 12 0.000239576252 -0.000225995225 0.000439062632 13 0.001276469364 0.001909231599 -0.000064356940 14 -0.001197678552 0.004218296064 -0.000027505614 15 0.002173590464 0.003807278663 0.000193788699 16 -0.001111765862 -0.000309156945 -0.000744440397 17 0.001345103321 0.001871437874 0.000224595824 18 0.003001649301 -0.000068251965 0.000983919950 19 -0.000042009019 -0.000035509336 0.000525095794 20 -0.001093509924 0.001252456478 -0.000277098067 21 0.001953370500 -0.004734006823 0.000212970096 22 0.003854011269 0.000634801238 0.000055571080 23 -0.000914716084 0.005307492914 0.000101121656 24 -0.001021044006 -0.000998289004 -0.001006749087 25 0.000789226816 -0.000092152046 -0.000375908981 26 0.000140900735 0.001235394294 -0.000497117984 27 0.001153822368 -0.002667205083 0.000450496232 28 -0.004143614978 -0.001035411984 -0.000057199542 29 -0.002800065878 0.003627625636 -0.000416955968 30 0.000919806995 -0.002049590739 0.000308140484 31 0.001883242332 0.001323803351 0.000053337599 32 -0.000347901159 0.000076619076 -0.000000682877 33 0.000147270264 -0.000354619411 0.000400870893 *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:16:01 2023 Module time: user time = 60.11 seconds = 1.00 minutes system time = 0.52 seconds = 0.01 minutes total time = 60 seconds = 1.00 minutes Total time: user time = 9833.93 seconds = 163.90 minutes system time = 62.34 seconds = 1.04 minutes total time = 9912 seconds = 165.20 minutes ----------------------------------------- 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 -4.18672303 -0.19781648 0.05446225 6.000000 12.000000 -6.82883916 -0.02054085 0.08277248 6.000000 12.000000 -6.37706458 4.64025268 0.12700936 6.000000 12.000000 -7.97713993 2.36257026 0.10635816 6.000000 12.000000 -3.79999875 4.33554765 0.08327843 1.000000 1.007825 -12.18748173 1.99901087 0.13538192 1.000000 1.007825 -12.17487691 7.06250561 0.16844480 7.000000 14.003074 -2.89641599 -2.42057203 0.11452434 7.000000 14.003074 -2.75297402 1.98070784 0.02793624 1.000000 1.007825 -7.41880582 8.75974485 0.18062747 6.000000 12.000000 -10.49474492 5.87511302 0.16242337 1.000000 1.007825 -2.44422133 5.88835874 0.08593902 1.000000 1.007825 -7.93510317 -1.75445065 0.10645365 6.000000 12.000000 -10.51752053 3.20407893 0.13165012 6.000000 12.000000 -8.00802645 6.79574836 0.16653757 1.000000 1.007825 -0.80743196 1.83596871 -0.09463232 1.000000 1.007825 -3.87579105 -4.02474272 -0.19005422 1.000000 1.007825 -0.93777534 -2.44730789 -0.01760332 6.000000 12.000000 3.88424312 -0.02056849 -0.24334233 6.000000 12.000000 6.67406374 0.02324933 -0.25572697 6.000000 12.000000 6.54508489 -4.56593765 -0.02015194 6.000000 12.000000 7.97190854 -2.20096977 -0.12572395 6.000000 12.000000 3.86850934 -4.44221479 -0.06669348 1.000000 1.007825 2.76311697 -6.20417942 -0.04039896 1.000000 1.007825 7.58458030 1.87262402 -0.35987684 8.000000 15.994915 2.66538870 1.98622168 -0.31980192 7.000000 14.003074 2.57418997 -2.32923959 -0.15393598 6.000000 12.000000 10.64134869 -2.88372901 -0.04237436 6.000000 12.000000 8.26046078 -6.53449263 0.12982495 6.000000 12.000000 10.78960032 -5.47584586 0.11849383 1.000000 1.007825 12.22161022 -1.55725120 -0.08610920 1.000000 1.007825 12.52019634 -6.58444675 0.22278459 1.000000 1.007825 7.81776872 -8.54371549 0.25649365 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.186723 -2.215518 Y(1) = -0.197816 -0.104680 Z(1) = 0.054462 0.028820 X(2) = -6.828839 -3.613666 Y(2) = -0.020541 -0.010870 Z(2) = 0.082772 0.043801 X(3) = -6.377065 -3.374597 Y(3) = 4.640253 2.455516 Z(3) = 0.127009 0.067210 X(4) = -7.977140 -4.221321 Y(4) = 2.362570 1.250218 Z(4) = 0.106358 0.056282 X(5) = -3.799999 -2.010873 Y(5) = 4.335548 2.294273 Z(5) = 0.083278 0.044069 X(6) = -12.187482 -6.449338 Y(6) = 1.999011 1.057831 Z(6) = 0.135382 0.071641 X(7) = -12.174877 -6.442667 Y(7) = 7.062506 3.737317 Z(7) = 0.168445 0.089137 X(8) = -2.896416 -1.532717 Y(8) = -2.420572 -1.280912 Z(8) = 0.114524 0.060604 X(9) = -2.752974 -1.456811 Y(9) = 1.980708 1.048145 Z(9) = 0.027936 0.014783 X(10) = -7.418806 -3.925863 Y(10) = 8.759745 4.635457 Z(10) = 0.180627 0.095584 X(11) = -10.494745 -5.553580 Y(11) = 5.875113 3.108976 Z(11) = 0.162423 0.085951 X(12) = -2.444221 -1.293426 Y(12) = 5.888359 3.115985 Z(12) = 0.085939 0.045477 X(13) = -7.935103 -4.199076 Y(13) = -1.754451 -0.928415 Z(13) = 0.106454 0.056333 X(14) = -10.517521 -5.565632 Y(14) = 3.204079 1.695526 Z(14) = 0.131650 0.069666 X(15) = -8.008026 -4.237665 Y(15) = 6.795748 3.596155 Z(15) = 0.166538 0.088128 X(16) = -0.807432 -0.427275 Y(16) = 1.835969 0.971553 Z(16) = -0.094632 -0.050077 X(17) = -3.875791 -2.050980 Y(17) = -4.024743 -2.129802 Z(17) = -0.190054 -0.100572 X(18) = -0.937775 -0.496249 Y(18) = -2.447308 -1.295060 Z(18) = -0.017603 -0.009315 X(19) = 3.884243 2.055453 Y(19) = -0.020568 -0.010884 Z(19) = -0.243342 -0.128771 X(20) = 6.674064 3.531762 Y(20) = 0.023249 0.012303 Z(20) = -0.255727 -0.135325 X(21) = 6.545085 3.463510 Y(21) = -4.565938 -2.416190 Z(21) = -0.020152 -0.010664 X(22) = 7.971909 4.218552 Y(22) = -2.200970 -1.164703 Z(22) = -0.125724 -0.066530 X(23) = 3.868509 2.047127 Y(23) = -4.442215 -2.350719 Z(23) = -0.066693 -0.035293 X(24) = 2.763117 1.462179 Y(24) = -6.204179 -3.283110 Z(24) = -0.040399 -0.021378 X(25) = 7.584580 4.013587 Y(25) = 1.872624 0.990950 Z(25) = -0.359877 -0.190439 X(26) = 2.665389 1.410463 Y(26) = 1.986222 1.051063 Z(26) = -0.319802 -0.169232 X(27) = 2.574190 1.362203 Y(27) = -2.329240 -1.232581 Z(27) = -0.153936 -0.081459 X(28) = 10.641349 5.631159 Y(28) = -2.883729 -1.526004 Z(28) = -0.042374 -0.022424 X(29) = 8.260461 4.371248 Y(29) = -6.534493 -3.457905 Z(29) = 0.129825 0.068700 X(30) = 10.789600 5.709611 Y(30) = -5.475846 -2.897693 Z(30) = 0.118494 0.062704 X(31) = 12.221610 6.467398 Y(31) = -1.557251 -0.824062 Z(31) = -0.086109 -0.045567 X(32) = 12.520196 6.625403 Y(32) = -6.584447 -3.484339 Z(32) = 0.222785 0.117893 X(33) = 7.817769 4.136985 Y(33) = -8.543715 -4.521140 Z(33) = 0.256494 0.135731 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.21552 0.02424 -0.00062 -2.21614 Y(1) -0.10468 0.00828 0.00156 -0.10312 Z(1) 0.02882 0.00172 0.00007 0.02889 X(2) -3.61367 0.01595 -0.00014 -3.61380 Y(2) -0.01087 0.02279 0.00195 -0.00892 Z(2) 0.04380 -0.00134 0.00075 0.04455 X(3) -3.37460 0.01062 -0.00078 -3.37538 Y(3) 2.45552 -0.01510 0.00036 2.45588 Z(3) 0.06721 -0.00179 -0.00055 0.06666 X(4) -4.22132 -0.01935 -0.00043 -4.22175 Y(4) 1.25022 0.02447 0.00194 1.25215 Z(4) 0.05628 0.00036 0.00046 0.05674 X(5) -2.01087 0.00718 -0.00009 -2.01096 Y(5) 2.29427 0.00985 0.00115 2.29542 Z(5) 0.04407 -0.00116 -0.00033 0.04374 X(6) -6.44934 0.00315 -0.00106 -6.45040 Y(6) 1.05783 0.00395 0.00176 1.05959 Z(6) 0.07164 -0.00153 0.00183 0.07347 X(7) -6.44267 -0.01227 -0.00203 -6.44470 Y(7) 3.73732 0.00546 0.00236 3.73968 Z(7) 0.08914 0.00307 -0.00176 0.08738 X(8) -1.53272 0.03398 -0.00026 -1.53298 Y(8) -1.28091 0.02401 0.00162 -1.27930 Z(8) 0.06060 0.00274 -0.00101 0.05959 X(9) -1.45681 -0.03885 -0.00089 -1.45770 Y(9) 1.04815 -0.02471 0.00032 1.04847 Z(9) 0.01478 0.00274 -0.00020 0.01459 X(10) -3.92586 0.00323 -0.00124 -3.92711 Y(10) 4.63546 0.01847 0.00267 4.63812 Z(10) 0.09558 0.00037 -0.00235 0.09323 X(11) -5.55358 0.02488 -0.00036 -5.55394 Y(11) 3.10898 0.02702 0.00286 3.11184 Z(11) 0.08595 -0.00100 -0.00120 0.08476 X(12) -1.29343 -0.00197 -0.00008 -1.29351 Y(12) 3.11599 0.00186 0.00202 3.11801 Z(12) 0.04548 -0.00362 0.00022 0.04570 X(13) -4.19908 -0.01052 -0.00074 -4.19981 Y(13) -0.92842 -0.01573 0.00226 -0.92616 Z(13) 0.05633 0.00053 0.00198 0.05831 X(14) -5.56563 0.00987 -0.00041 -5.56605 Y(14) 1.69553 -0.03475 0.00151 1.69704 Z(14) 0.06967 0.00023 0.00046 0.07013 X(15) -4.23767 -0.01791 -0.00029 -4.23795 Y(15) 3.59616 -0.03137 0.00103 3.59719 Z(15) 0.08813 -0.00160 -0.00155 0.08658 X(16) -0.42727 0.00916 -0.00147 -0.42875 Y(16) 0.97155 0.00255 0.00140 0.97296 Z(16) -0.05008 0.00613 -0.00036 -0.05044 X(17) -2.05098 -0.01108 -0.00112 -2.05210 Y(17) -2.12980 -0.01542 0.00215 -2.12765 Z(17) -0.10057 -0.00185 -0.00523 -0.10581 X(18) -0.49625 -0.02473 -0.00236 -0.49861 Y(18) -1.29506 0.00056 -0.00020 -1.29526 Z(18) -0.00932 -0.00811 -0.00239 -0.01171 X(19) 2.05545 0.00035 -0.00087 2.05458 Y(19) -0.01088 0.00029 -0.00407 -0.01495 Z(19) -0.12877 -0.00433 0.00106 -0.12771 X(20) 3.53176 0.00901 -0.00090 3.53086 Y(20) 0.01230 -0.01032 -0.00226 0.01004 Z(20) -0.13532 0.00228 0.00094 -0.13438 X(21) 3.46351 -0.01609 0.00201 3.46552 Y(21) -2.41619 0.03900 -0.00096 -2.41715 Z(21) -0.01066 -0.00175 -0.00013 -0.01079 X(22) 4.21855 -0.03175 -0.00138 4.21718 Y(22) -1.16470 -0.00523 -0.00162 -1.16632 Z(22) -0.06653 -0.00046 -0.00036 -0.06689 X(23) 2.04713 0.00754 0.00236 2.04949 Y(23) -2.35072 -0.04373 -0.00456 -2.35528 Z(23) -0.03529 -0.00083 0.00044 -0.03486 X(24) 1.46218 0.00841 0.00333 1.46551 Y(24) -3.28311 0.00822 -0.00366 -3.28677 Z(24) -0.02138 0.00829 0.00040 -0.02098 X(25) 4.01359 -0.00650 -0.00213 4.01146 Y(25) 0.99095 0.00076 -0.00081 0.99014 Z(25) -0.19044 0.00310 0.00101 -0.18942 X(26) 1.41046 -0.00116 -0.00254 1.40792 Y(26) 1.05106 -0.01018 -0.00469 1.04637 Z(26) -0.16923 0.00410 0.00242 -0.16681 X(27) 1.36220 -0.00951 -0.00036 1.36184 Y(27) -1.23258 0.02197 -0.00377 -1.23635 Z(27) -0.08146 -0.00371 0.00105 -0.08041 X(28) 5.63116 0.03414 0.00133 5.63249 Y(28) -1.52600 0.00853 0.00149 -1.52451 Z(28) -0.02242 0.00047 -0.00075 -0.02317 X(29) 4.37125 0.02307 0.00460 4.37585 Y(29) -3.45790 -0.02989 -0.00076 -3.45867 Z(29) 0.06870 0.00344 -0.00082 0.06788 X(30) 5.70961 -0.00758 0.00335 5.71296 Y(30) -2.89769 0.01689 0.00147 -2.89622 Z(30) 0.06270 -0.00254 -0.00088 0.06183 X(31) 6.46740 -0.01552 -0.00035 6.46705 Y(31) -0.82406 -0.01091 0.00257 -0.82149 Z(31) -0.04557 -0.00044 -0.00118 -0.04675 X(32) 6.62540 0.00287 0.00382 6.62922 Y(32) -3.48434 -0.00063 0.00349 -3.48085 Z(32) 0.11789 0.00001 -0.00106 0.11683 X(33) 4.13699 -0.00121 0.00649 4.14348 Y(33) -4.52114 0.00292 -0.00081 -4.52195 Z(33) 0.13573 -0.00330 -0.00110 0.13464 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 37 -856.99856594 2.16e-05 5.31e-03 1.82e-03 o 1.23e-02 3.77e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2161418771 -0.1031174415 0.0288902640 C -3.6138021725 -0.0089191537 0.0445514888 C -3.3753797784 2.4558806859 0.0666603086 C -4.2217457549 1.2521548755 0.0567398821 C -2.0109608751 2.2954212224 0.0437424634 H -6.4503995458 1.0595911942 0.0734716903 H -6.4447014405 3.7396770343 0.0873821451 N -1.5329773080 -1.2792956526 0.0595891626 N -1.4576993518 1.0484692962 0.0145882010 H -3.9271066747 4.6381227710 0.0932331005 C -5.5539432387 3.1118397379 0.0847553311 H -1.2935075281 3.1180084435 0.0456977250 H -4.1998115421 -0.9261589451 0.0583128588 C -5.5660459420 1.6970389452 0.0701271834 C -4.2379514402 3.5971886439 0.0865775210 H -0.4287462218 0.9729558816 -0.0504391338 H -2.0521014477 -2.1276531463 -0.1058056723 H -0.4986139836 -1.2952551320 -0.0117060639 C 2.0545823784 -0.0149525593 -0.1277132905 C 3.5308586122 0.0100448632 -0.1343818674 C 3.4655219217 -2.4171502352 -0.0107934788 C 4.2171755495 -1.1663207810 -0.0668916554 C 2.0494887671 -2.3552781163 -0.0348567709 H 1.4655071731 -3.2867675634 -0.0209768857 H 4.0114582660 0.9901377874 -0.1894242066 O 1.4079238936 1.0463728645 -0.1668126305 N 1.3618427341 -1.2363481937 -0.0804079708 C 5.6324935977 -1.5245127606 -0.0231743822 C 4.3758520992 -3.4586681428 0.0678830455 C 5.7129556915 -2.8962233518 0.0618264140 H 6.4670523397 -0.8214873726 -0.0467459667 H 6.6292198861 -3.4808534525 0.1168301822 H 4.1434751551 -4.5219500065 0.1346350478 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.216248223135 -0.102843719656 0.028898563683 C -3.613908518560 -0.008645431841 0.044559788505 C -3.375486124442 2.456154407749 0.066668608242 C -4.221852100956 1.252428597406 0.056748181764 C -2.011067221205 2.295694944280 0.043750763115 H -6.450505891826 1.059864916104 0.073479989985 H -6.444807786600 3.739950756172 0.087390444757 N -1.533083654037 -1.279021930659 0.059597462272 N -1.457805697901 1.048743018133 0.014596500688 H -3.927213020756 4.638396492914 0.093241400186 C -5.554049584774 3.112113459842 0.084763630774 H -1.293613874166 3.118282165353 0.045706024700 H -4.199917888219 -0.925885223181 0.058321158428 C -5.566152288097 1.697312667080 0.070135483080 C -4.238057786278 3.597462365802 0.086585820623 H -0.428852567848 0.973229603496 -0.050430834102 H -2.052207793768 -2.127379424438 -0.105797372639 H -0.498720329673 -1.294981410104 -0.011697764238 C 2.054476032374 -0.014678837395 -0.127704990845 C 3.530752266159 0.010318585122 -0.134373567741 C 3.465415575586 -2.416876513265 -0.010785179162 C 4.217069203451 -1.166047059109 -0.066883355716 C 2.049382421019 -2.355004394359 -0.034848471277 H 1.465400827074 -3.286493841495 -0.020968586046 H 4.011351919974 0.990411509259 -0.189415906955 O 1.407817547507 1.046646586432 -0.166804330806 N 1.361736387985 -1.236074471855 -0.080399671168 C 5.632387251653 -1.524239038714 -0.023166082493 C 4.375745753165 -3.458394420937 0.067891345174 C 5.712849345465 -2.895949629868 0.061834713681 H 6.466945993661 -0.821213650728 -0.046737666989 H 6.629113539987 -3.480579730645 0.116838481831 H 4.143368809007 -4.521676284589 0.134643347465 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:16:02 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.216248223135 -0.102843719656 0.028898563683 12.000000000000 C -3.613908518560 -0.008645431841 0.044559788505 12.000000000000 C -3.375486124442 2.456154407749 0.066668608242 12.000000000000 C -4.221852100956 1.252428597406 0.056748181764 12.000000000000 C -2.011067221205 2.295694944280 0.043750763115 12.000000000000 H -6.450505891826 1.059864916104 0.073479989985 1.007825032230 H -6.444807786600 3.739950756172 0.087390444757 1.007825032230 N -1.533083654037 -1.279021930659 0.059597462272 14.003074004430 N -1.457805697901 1.048743018133 0.014596500688 14.003074004430 H -3.927213020756 4.638396492914 0.093241400186 1.007825032230 C -5.554049584774 3.112113459842 0.084763630774 12.000000000000 H -1.293613874166 3.118282165353 0.045706024700 1.007825032230 H -4.199917888219 -0.925885223181 0.058321158428 1.007825032230 C -5.566152288097 1.697312667080 0.070135483080 12.000000000000 C -4.238057786278 3.597462365802 0.086585820623 12.000000000000 H -0.428852567848 0.973229603496 -0.050430834102 1.007825032230 H -2.052207793768 -2.127379424438 -0.105797372639 1.007825032230 H -0.498720329673 -1.294981410104 -0.011697764238 1.007825032230 C 2.054476032374 -0.014678837395 -0.127704990845 12.000000000000 C 3.530752266159 0.010318585122 -0.134373567741 12.000000000000 C 3.465415575586 -2.416876513265 -0.010785179162 12.000000000000 C 4.217069203451 -1.166047059109 -0.066883355716 12.000000000000 C 2.049382421019 -2.355004394359 -0.034848471277 12.000000000000 H 1.465400827074 -3.286493841495 -0.020968586046 1.007825032230 H 4.011351919974 0.990411509259 -0.189415906955 1.007825032230 O 1.407817547507 1.046646586432 -0.166804330806 15.994914619570 N 1.361736387985 -1.236074471855 -0.080399671168 14.003074004430 C 5.632387251653 -1.524239038714 -0.023166082493 12.000000000000 C 4.375745753165 -3.458394420937 0.067891345174 12.000000000000 C 5.712849345465 -2.895949629868 0.061834713681 12.000000000000 H 6.466945993661 -0.821213650728 -0.046737666989 1.007825032230 H 6.629113539987 -3.480579730645 0.116838481831 1.007825032230 H 4.143368809007 -4.521676284589 0.134643347465 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04763 B = 0.00396 C = 0.00366 [cm^-1] Rotational constants: A = 1427.89131 B = 118.62398 C = 109.57462 [MHz] Nuclear repulsion = 1325.753534000241189 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682367 Total Blocks = 5003 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.034 GiB; user supplied 45.810 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46909 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.0718 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.085 [GiB]. Minimum eigenvalue in the overlap matrix is 4.2038164674E-04. Reciprocal condition number of the overlap matrix is 7.0072085411E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99924315926364 -8.56999e+02 4.35196e-05 @DF-RKS iter 1: -856.99866476115255 5.78398e-04 1.24276e-05 DIIS @DF-RKS iter 2: -856.99731474398197 1.35002e-03 9.84438e-05 DIIS @DF-RKS iter 3: -856.99854472122774 -1.22998e-03 3.31594e-05 DIIS @DF-RKS iter 4: -856.99867330960706 -1.28588e-04 6.25318e-06 DIIS @DF-RKS iter 5: -856.99867832860446 -5.01900e-06 1.92809e-06 DIIS @DF-RKS iter 6: -856.99867872263110 -3.94027e-07 4.94874e-07 DIIS @DF-RKS iter 7: -856.99867874217614 -1.95450e-08 1.59133e-07 DIIS @DF-RKS iter 8: -856.99867874372410 -1.54796e-09 8.14233e-08 DIIS @DF-RKS iter 9: -856.99867874418408 -4.59977e-10 1.62593e-08 DIIS @DF-RKS iter 10: -856.99867874420067 -1.65983e-11 1.38083e-08 DIIS @DF-RKS iter 11: -856.99867874421307 -1.23919e-11 6.86950e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000129579 ; deviation = 1.296e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136245 2A -14.381807 3A -14.341650 4A -14.337559 5A -10.297813 6A -10.274969 7A -10.255901 8A -10.236490 9A -10.221775 10A -10.219874 11A -10.218877 12A -10.210003 13A -10.209100 14A -10.201913 15A -10.186505 16A -10.184713 17A -10.177463 18A -10.170220 19A -10.164409 20A -10.159428 21A -1.047126 22A -0.992022 23A -0.940106 24A -0.904684 25A -0.883782 26A -0.850507 27A -0.788215 28A -0.768097 29A -0.749421 30A -0.739010 31A -0.693909 32A -0.679850 33A -0.644649 34A -0.635764 35A -0.604950 36A -0.591500 37A -0.569971 38A -0.564559 39A -0.541455 40A -0.537911 41A -0.513517 42A -0.498223 43A -0.494036 44A -0.479126 45A -0.474563 46A -0.455588 47A -0.447642 48A -0.440133 49A -0.437417 50A -0.434958 51A -0.430814 52A -0.406744 53A -0.401938 54A -0.387166 55A -0.384960 56A -0.369714 57A -0.367800 58A -0.362316 59A -0.351725 60A -0.335216 61A -0.331438 62A -0.320268 63A -0.297401 64A -0.279268 65A -0.269505 66A -0.250061 67A -0.237946 68A -0.215540 69A -0.153701 Virtual: 70A -0.139541 71A -0.036170 72A -0.026755 73A 0.024586 74A 0.030617 75A 0.054330 76A 0.059371 77A 0.070322 78A 0.079846 79A 0.086493 80A 0.088591 81A 0.097729 82A 0.101083 83A 0.107126 84A 0.117259 85A 0.119508 86A 0.134729 87A 0.145583 88A 0.149939 89A 0.160274 90A 0.164754 91A 0.167258 92A 0.197709 93A 0.203827 94A 0.222031 95A 0.235630 96A 0.249049 97A 0.251957 98A 0.270130 99A 0.280749 100A 0.286416 101A 0.296532 102A 0.305717 103A 0.319566 104A 0.321883 105A 0.346486 106A 0.370949 107A 0.382313 108A 0.388332 109A 0.392173 110A 0.404797 111A 0.412677 112A 0.416428 113A 0.424141 114A 0.430804 115A 0.440886 116A 0.453649 117A 0.460964 118A 0.471884 119A 0.473003 120A 0.477272 121A 0.482926 122A 0.483359 123A 0.487390 124A 0.494790 125A 0.501404 126A 0.504625 127A 0.509890 128A 0.510424 129A 0.512740 130A 0.518979 131A 0.521993 132A 0.539447 133A 0.541425 134A 0.550084 135A 0.551155 136A 0.562890 137A 0.565272 138A 0.585142 139A 0.587402 140A 0.596002 141A 0.598447 142A 0.607163 143A 0.613771 144A 0.618422 145A 0.622101 146A 0.630496 147A 0.643559 148A 0.652897 149A 0.661959 150A 0.676943 151A 0.680650 152A 0.683097 153A 0.692268 154A 0.698575 155A 0.703981 156A 0.705285 157A 0.716600 158A 0.720809 159A 0.723279 160A 0.735417 161A 0.758796 162A 0.771682 163A 0.804976 164A 0.812399 165A 0.815897 166A 0.833035 167A 0.835870 168A 0.847298 169A 0.857440 170A 0.864831 171A 0.877315 172A 0.882184 173A 0.891031 174A 0.897872 175A 0.913106 176A 0.917406 177A 0.922960 178A 0.927465 179A 0.944556 180A 0.953934 181A 0.961729 182A 0.964763 183A 0.990808 184A 0.993910 185A 1.001438 186A 1.010926 187A 1.016842 188A 1.019612 189A 1.031596 190A 1.033646 191A 1.037974 192A 1.040549 193A 1.049067 194A 1.052769 195A 1.057903 196A 1.065852 197A 1.079655 198A 1.103051 199A 1.107190 200A 1.113324 201A 1.128593 202A 1.151929 203A 1.158056 204A 1.169573 205A 1.182791 206A 1.184064 207A 1.193461 208A 1.199880 209A 1.228667 210A 1.243865 211A 1.252110 212A 1.288899 213A 1.297316 214A 1.313521 215A 1.323509 216A 1.347275 217A 1.363536 218A 1.380589 219A 1.391581 220A 1.400204 221A 1.416802 222A 1.422792 223A 1.436874 224A 1.442929 225A 1.450966 226A 1.470428 227A 1.474261 228A 1.495293 229A 1.498398 230A 1.508954 231A 1.511454 232A 1.524768 233A 1.526551 234A 1.539229 235A 1.545120 236A 1.552025 237A 1.556601 238A 1.558538 239A 1.574099 240A 1.590166 241A 1.597500 242A 1.612512 243A 1.613036 244A 1.622542 245A 1.633269 246A 1.634040 247A 1.637802 248A 1.662216 249A 1.674517 250A 1.679824 251A 1.683605 252A 1.686870 253A 1.688877 254A 1.693422 255A 1.699996 256A 1.704651 257A 1.738087 258A 1.741747 259A 1.744584 260A 1.745462 261A 1.772545 262A 1.781152 263A 1.784746 264A 1.794779 265A 1.801459 266A 1.804472 267A 1.819208 268A 1.822853 269A 1.829164 270A 1.852201 271A 1.869191 272A 1.871824 273A 1.879351 274A 1.882845 275A 1.899082 276A 1.905821 277A 1.926489 278A 1.937723 279A 1.960026 280A 1.973769 281A 2.012295 282A 2.024919 283A 2.036830 284A 2.046865 285A 2.056679 286A 2.060319 287A 2.069928 288A 2.081212 289A 2.091003 290A 2.103452 291A 2.122142 292A 2.135063 293A 2.138754 294A 2.149489 295A 2.157877 296A 2.169987 297A 2.180214 298A 2.193112 299A 2.207740 300A 2.219395 301A 2.246909 302A 2.248225 303A 2.257678 304A 2.277764 305A 2.283154 306A 2.327874 307A 2.365003 308A 2.383353 309A 2.395634 310A 2.419752 311A 2.436394 312A 2.438923 313A 2.450528 314A 2.461957 315A 2.468623 316A 2.481306 317A 2.492725 318A 2.503835 319A 2.504819 320A 2.532137 321A 2.546642 322A 2.599158 323A 2.611144 324A 2.625235 325A 2.662584 326A 2.684248 327A 2.705610 328A 2.711478 329A 2.768229 330A 2.805482 331A 2.809522 332A 2.822945 333A 2.861095 334A 2.932642 335A 2.962674 336A 3.000136 337A 3.006084 338A 3.042585 339A 3.213782 340A 3.262379 341A 3.288917 342A 3.347991 343A 3.394645 344A 3.502186 345A 3.542212 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99867874421307 => Energetics <= Nuclear Repulsion Energy = 1325.7535340002411886 One-Electron Energy = -3792.8268289745592483 Two-Electron Energy = 1708.0019405796447245 DFT Exchange-Correlation Energy = -97.9273243495400720 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9986787442131799 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 : 3.8820981 -2.4068543 1.4752438 Dipole Y : 0.2104812 -1.8075972 -1.5971159 Dipole Z : -0.2309373 0.1722478 -0.0586895 Magnitude : 2.1749869 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:18:41 2023 Module time: user time = 158.29 seconds = 2.64 minutes system time = 0.79 seconds = 0.01 minutes total time = 159 seconds = 2.65 minutes Total time: user time = 9992.47 seconds = 166.54 minutes system time = 63.13 seconds = 1.05 minutes total time = 10072 seconds = 167.87 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:18:41 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.216248223135 -0.102843719656 0.028898563683 12.000000000000 C -3.613908518560 -0.008645431841 0.044559788505 12.000000000000 C -3.375486124442 2.456154407749 0.066668608242 12.000000000000 C -4.221852100956 1.252428597406 0.056748181764 12.000000000000 C -2.011067221205 2.295694944280 0.043750763115 12.000000000000 H -6.450505891826 1.059864916104 0.073479989985 1.007825032230 H -6.444807786600 3.739950756172 0.087390444757 1.007825032230 N -1.533083654037 -1.279021930659 0.059597462272 14.003074004430 N -1.457805697901 1.048743018133 0.014596500688 14.003074004430 H -3.927213020756 4.638396492914 0.093241400186 1.007825032230 C -5.554049584774 3.112113459842 0.084763630774 12.000000000000 H -1.293613874166 3.118282165353 0.045706024700 1.007825032230 H -4.199917888219 -0.925885223181 0.058321158428 1.007825032230 C -5.566152288097 1.697312667080 0.070135483080 12.000000000000 C -4.238057786278 3.597462365802 0.086585820623 12.000000000000 H -0.428852567848 0.973229603496 -0.050430834102 1.007825032230 H -2.052207793768 -2.127379424438 -0.105797372639 1.007825032230 H -0.498720329673 -1.294981410104 -0.011697764238 1.007825032230 C 2.054476032374 -0.014678837395 -0.127704990845 12.000000000000 C 3.530752266159 0.010318585122 -0.134373567741 12.000000000000 C 3.465415575586 -2.416876513265 -0.010785179162 12.000000000000 C 4.217069203451 -1.166047059109 -0.066883355716 12.000000000000 C 2.049382421019 -2.355004394359 -0.034848471277 12.000000000000 H 1.465400827074 -3.286493841495 -0.020968586046 1.007825032230 H 4.011351919974 0.990411509259 -0.189415906955 1.007825032230 O 1.407817547507 1.046646586432 -0.166804330806 15.994914619570 N 1.361736387985 -1.236074471855 -0.080399671168 14.003074004430 C 5.632387251653 -1.524239038714 -0.023166082493 12.000000000000 C 4.375745753165 -3.458394420937 0.067891345174 12.000000000000 C 5.712849345465 -2.895949629868 0.061834713681 12.000000000000 H 6.466945993661 -0.821213650728 -0.046737666989 1.007825032230 H 6.629113539987 -3.480579730645 0.116838481831 1.007825032230 H 4.143368809007 -4.521676284589 0.134643347465 1.007825032230 Nuclear repulsion = 1325.753534000241189 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682367 Total Blocks = 5003 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003071983327 -0.000504252617 -0.000115619207 2 -0.001447853842 -0.002510040415 0.000099699255 3 -0.002224644939 0.000820817768 0.000230660947 4 0.002639184272 -0.002300367723 -0.000020834703 5 -0.000389642494 -0.001066845484 0.000098369498 6 -0.000635573847 -0.000590190872 0.000214200203 7 0.000759794866 -0.000354567530 -0.000368922278 8 -0.002167835811 -0.002056752797 -0.000331688541 9 0.004667335547 0.001454481237 -0.000359554024 10 -0.000363347577 -0.001329100608 -0.000029655399 11 -0.002282713833 -0.002322401659 0.000081819549 12 0.000510129192 0.000211491396 0.000473426713 13 0.001205746972 0.001895135735 -0.000036181597 14 -0.000845088218 0.003526428529 -0.000031992279 15 0.001976511926 0.002508936081 0.000174663640 16 -0.001636377520 0.000017220175 -0.000759493618 17 0.001021279622 0.001415861766 0.000102023070 18 0.001676628402 -0.000218367970 0.001011030993 19 0.000556325987 -0.000394433087 0.000352050387 20 -0.000604679976 0.000268313621 -0.000099801356 21 0.001736057199 -0.002773069515 0.000177301895 22 0.001574140498 0.000181211050 -0.000063565035 23 -0.000009480815 0.002892580026 0.000169271442 24 -0.000735075849 -0.000330680699 -0.001018730417 25 0.000934531207 0.000436834547 -0.000419071628 26 -0.000215822471 0.001146239338 -0.000398737818 27 -0.000108128393 -0.000816579650 0.000489651376 28 -0.002844326923 -0.000618302161 -0.000032679816 29 -0.002265820028 0.002598021949 -0.000388591886 30 0.001265254687 -0.002452491661 0.000364862928 31 0.001639501193 0.001040687127 0.000048354995 32 -0.000750362348 0.000362047210 -0.000017061212 33 0.000235057251 -0.000127428679 0.000380433868 *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:19:42 2023 Module time: user time = 60.48 seconds = 1.01 minutes system time = 0.56 seconds = 0.01 minutes total time = 61 seconds = 1.02 minutes Total time: user time = 10052.96 seconds = 167.55 minutes system time = 63.69 seconds = 1.06 minutes total time = 10133 seconds = 168.88 minutes ----------------------------------------- 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 -4.18810217 -0.19434646 0.05461037 6.000000 12.000000 -6.82929734 -0.01633750 0.08420580 6.000000 12.000000 -6.37874432 4.64145915 0.12598541 6.000000 12.000000 -7.97814421 2.36674704 0.10723852 6.000000 12.000000 -3.80036627 4.33823471 0.08267696 1.000000 1.007825 -12.18968951 2.00285442 0.13885706 1.000000 1.007825 -12.17892165 7.06748265 0.16514401 7.000000 14.003074 -2.89710823 -2.41700116 0.11262288 7.000000 14.003074 -2.75485351 1.98183708 0.02758339 1.000000 1.007825 -7.42135705 8.76529903 0.17620071 6.000000 12.000000 -10.49563260 5.88104211 0.16018005 1.000000 1.007825 -2.44457593 5.89269927 0.08637187 1.000000 1.007825 -7.93669456 -1.74966950 0.11021102 6.000000 12.000000 -10.51850340 3.20745609 0.13253685 6.000000 12.000000 -8.00876852 6.79821862 0.16362349 1.000000 1.007825 -0.81041390 1.83913741 -0.09530046 1.000000 1.007825 -3.87811068 -4.02016448 -0.19992806 1.000000 1.007825 -0.94244484 -2.44716020 -0.02210557 6.000000 12.000000 3.88239703 -0.02773898 -0.24132746 6.000000 12.000000 6.67215480 0.01949930 -0.25392924 6.000000 12.000000 6.54868635 -4.56723469 -0.02038103 6.000000 12.000000 7.96910585 -2.20350959 -0.12639122 6.000000 12.000000 3.87277150 -4.45031333 -0.06585407 1.000000 1.007825 2.76920623 -6.21057327 -0.03962488 1.000000 1.007825 7.58035652 1.87160650 -0.35794419 8.000000 15.994915 2.66038960 1.97787540 -0.31521450 7.000000 14.003074 2.57330883 -2.33584222 -0.15193336 6.000000 12.000000 10.64366934 -2.88039433 -0.04377755 6.000000 12.000000 8.26896107 -6.53541829 0.12829605 6.000000 12.000000 10.79572066 -5.47255167 0.11685067 1.000000 1.007825 12.22075680 -1.55186889 -0.08832139 1.000000 1.007825 12.52720905 -6.57734245 0.22079273 1.000000 1.007825 7.82983229 -8.54472981 0.25443905 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.188102 -2.216248 Y(1) = -0.194346 -0.102844 Z(1) = 0.054610 0.028899 X(2) = -6.829297 -3.613909 Y(2) = -0.016337 -0.008645 Z(2) = 0.084206 0.044560 X(3) = -6.378744 -3.375486 Y(3) = 4.641459 2.456154 Z(3) = 0.125985 0.066669 X(4) = -7.978144 -4.221852 Y(4) = 2.366747 1.252429 Z(4) = 0.107239 0.056748 X(5) = -3.800366 -2.011067 Y(5) = 4.338235 2.295695 Z(5) = 0.082677 0.043751 X(6) = -12.189690 -6.450506 Y(6) = 2.002854 1.059865 Z(6) = 0.138857 0.073480 X(7) = -12.178922 -6.444808 Y(7) = 7.067483 3.739951 Z(7) = 0.165144 0.087390 X(8) = -2.897108 -1.533084 Y(8) = -2.417001 -1.279022 Z(8) = 0.112623 0.059597 X(9) = -2.754854 -1.457806 Y(9) = 1.981837 1.048743 Z(9) = 0.027583 0.014597 X(10) = -7.421357 -3.927213 Y(10) = 8.765299 4.638396 Z(10) = 0.176201 0.093241 X(11) = -10.495633 -5.554050 Y(11) = 5.881042 3.112113 Z(11) = 0.160180 0.084764 X(12) = -2.444576 -1.293614 Y(12) = 5.892699 3.118282 Z(12) = 0.086372 0.045706 X(13) = -7.936695 -4.199918 Y(13) = -1.749669 -0.925885 Z(13) = 0.110211 0.058321 X(14) = -10.518503 -5.566152 Y(14) = 3.207456 1.697313 Z(14) = 0.132537 0.070135 X(15) = -8.008769 -4.238058 Y(15) = 6.798219 3.597462 Z(15) = 0.163623 0.086586 X(16) = -0.810414 -0.428853 Y(16) = 1.839137 0.973230 Z(16) = -0.095300 -0.050431 X(17) = -3.878111 -2.052208 Y(17) = -4.020164 -2.127379 Z(17) = -0.199928 -0.105797 X(18) = -0.942445 -0.498720 Y(18) = -2.447160 -1.294981 Z(18) = -0.022106 -0.011698 X(19) = 3.882397 2.054476 Y(19) = -0.027739 -0.014679 Z(19) = -0.241327 -0.127705 X(20) = 6.672155 3.530752 Y(20) = 0.019499 0.010319 Z(20) = -0.253929 -0.134374 X(21) = 6.548686 3.465416 Y(21) = -4.567235 -2.416877 Z(21) = -0.020381 -0.010785 X(22) = 7.969106 4.217069 Y(22) = -2.203510 -1.166047 Z(22) = -0.126391 -0.066883 X(23) = 3.872772 2.049382 Y(23) = -4.450313 -2.355004 Z(23) = -0.065854 -0.034848 X(24) = 2.769206 1.465401 Y(24) = -6.210573 -3.286494 Z(24) = -0.039625 -0.020969 X(25) = 7.580357 4.011352 Y(25) = 1.871607 0.990412 Z(25) = -0.357944 -0.189416 X(26) = 2.660390 1.407818 Y(26) = 1.977875 1.046647 Z(26) = -0.315215 -0.166804 X(27) = 2.573309 1.361736 Y(27) = -2.335842 -1.236074 Z(27) = -0.151933 -0.080400 X(28) = 10.643669 5.632387 Y(28) = -2.880394 -1.524239 Z(28) = -0.043778 -0.023166 X(29) = 8.268961 4.375746 Y(29) = -6.535418 -3.458394 Z(29) = 0.128296 0.067891 X(30) = 10.795721 5.712849 Y(30) = -5.472552 -2.895950 Z(30) = 0.116851 0.061835 X(31) = 12.220757 6.466946 Y(31) = -1.551869 -0.821214 Z(31) = -0.088321 -0.046738 X(32) = 12.527209 6.629114 Y(32) = -6.577342 -3.480580 Z(32) = 0.220793 0.116838 X(33) = 7.829832 4.143369 Y(33) = -8.544730 -4.521676 Z(33) = 0.254439 0.134643 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.21625 0.02531 0.00229 -2.21396 Y(1) -0.10284 0.00415 0.00547 -0.09738 Z(1) 0.02890 0.00095 0.00014 0.02904 X(2) -3.61391 0.01193 -0.00063 -3.61454 Y(2) -0.00865 0.02068 0.00786 -0.00078 Z(2) 0.04456 -0.00082 0.00241 0.04697 X(3) -3.37549 0.01833 0.00020 -3.37528 Y(3) 2.45615 -0.00676 0.00475 2.46090 Z(3) 0.06667 -0.00190 -0.00238 0.06429 X(4) -4.22185 -0.02174 -0.00340 -4.22525 Y(4) 1.25243 0.01895 0.00796 1.26039 Z(4) 0.05675 0.00017 0.00097 0.05771 X(5) -2.01107 0.00321 -0.00086 -2.01193 Y(5) 2.29569 0.00879 0.00620 2.30189 Z(5) 0.04375 -0.00081 -0.00100 0.04275 X(6) -6.45051 0.00524 -0.00089 -6.45140 Y(6) 1.05986 0.00486 0.00694 1.06681 Z(6) 0.07348 -0.00176 0.00479 0.07827 X(7) -6.44481 -0.00626 -0.00210 -6.44691 Y(7) 3.73995 0.00292 0.00535 3.74530 Z(7) 0.08739 0.00304 -0.00401 0.08339 X(8) -1.53308 0.01786 -0.00383 -1.53692 Y(8) -1.27902 0.01695 0.00364 -1.27538 Z(8) 0.05960 0.00273 -0.00210 0.05750 X(9) -1.45781 -0.03845 -0.00433 -1.46214 Y(9) 1.04874 -0.01198 0.00359 1.05233 Z(9) 0.01460 0.00296 0.00023 0.01483 X(10) -3.92721 0.00299 -0.00339 -3.93060 Y(10) 4.63840 0.01095 0.00732 4.64572 Z(10) 0.09324 0.00024 -0.00651 0.08673 X(11) -5.55405 0.01881 -0.00456 -5.55861 Y(11) 3.11211 0.01913 0.00800 3.12011 Z(11) 0.08476 -0.00067 -0.00341 0.08135 X(12) -1.29361 -0.00420 -0.00161 -1.29522 Y(12) 3.11828 -0.00174 0.00487 3.12315 Z(12) 0.04571 -0.00390 -0.00071 0.04500 X(13) -4.19992 -0.00993 -0.00264 -4.20256 Y(13) -0.92589 -0.01561 0.00492 -0.92097 Z(13) 0.05832 0.00030 0.00541 0.06373 X(14) -5.56615 0.00696 -0.00100 -5.56715 Y(14) 1.69731 -0.02905 0.00286 1.70017 Z(14) 0.07014 0.00026 0.00123 0.07136 X(15) -4.23806 -0.01628 -0.00098 -4.23904 Y(15) 3.59746 -0.02067 0.00520 3.60267 Z(15) 0.08659 -0.00144 -0.00486 0.08173 X(16) -0.42885 0.01348 -0.00196 -0.43081 Y(16) 0.97323 -0.00014 0.00399 0.97722 Z(16) -0.05043 0.00626 0.00093 -0.04950 X(17) -2.05221 -0.00841 -0.00316 -2.05536 Y(17) -2.12738 -0.01166 0.00756 -2.11982 Z(17) -0.10580 -0.00084 -0.01424 -0.12004 X(18) -0.49872 -0.01381 -0.00487 -0.50360 Y(18) -1.29498 0.00180 0.00090 -1.29408 Z(18) -0.01170 -0.00833 -0.01008 -0.02178 X(19) 2.05448 -0.00458 -0.00439 2.05009 Y(19) -0.01468 0.00325 -0.01158 -0.02626 Z(19) -0.12770 -0.00290 0.00330 -0.12440 X(20) 3.53075 0.00498 -0.00547 3.52528 Y(20) 0.01032 -0.00221 -0.00455 0.00576 Z(20) -0.13437 0.00082 0.00229 -0.13208 X(21) 3.46542 -0.01430 0.00564 3.47106 Y(21) -2.41688 0.02285 -0.00589 -2.42276 Z(21) -0.01079 -0.00146 -0.00059 -0.01138 X(22) 4.21707 -0.01297 -0.00128 4.21579 Y(22) -1.16605 -0.00149 -0.00265 -1.16870 Z(22) -0.06688 0.00052 -0.00062 -0.06750 X(23) 2.04938 0.00008 0.00413 2.05351 Y(23) -2.35500 -0.02383 -0.01315 -2.36816 Z(23) -0.03485 -0.00139 0.00091 -0.03394 X(24) 1.46540 0.00606 0.00955 1.47496 Y(24) -3.28649 0.00272 -0.01131 -3.29780 Z(24) -0.02097 0.00839 0.00393 -0.01704 X(25) 4.01135 -0.00770 -0.00858 4.00277 Y(25) 0.99041 -0.00360 -0.00304 0.98738 Z(25) -0.18942 0.00345 0.00420 -0.18521 X(26) 1.40782 0.00178 -0.00819 1.39963 Y(26) 1.04665 -0.00944 -0.01274 1.03390 Z(26) -0.16680 0.00329 0.00765 -0.15915 X(27) 1.36174 0.00089 0.00139 1.36312 Y(27) -1.23607 0.00673 -0.01264 -1.24871 Z(27) -0.08040 -0.00403 0.00167 -0.07873 X(28) 5.63239 0.02343 0.00178 5.63417 Y(28) -1.52424 0.00509 0.00447 -1.51977 Z(28) -0.02317 0.00027 -0.00227 -0.02544 X(29) 4.37575 0.01867 0.01015 4.38590 Y(29) -3.45839 -0.02140 -0.00047 -3.45887 Z(29) 0.06789 0.00320 -0.00190 0.06599 X(30) 5.71285 -0.01042 0.01261 5.72546 Y(30) -2.89595 0.02021 0.00743 -2.88852 Z(30) 0.06183 -0.00301 -0.00313 0.05870 X(31) 6.46695 -0.01351 -0.00233 6.46461 Y(31) -0.82121 -0.00857 0.00887 -0.81234 Z(31) -0.04674 -0.00040 -0.00365 -0.05038 X(32) 6.62911 0.00618 0.01008 6.63919 Y(32) -3.48058 -0.00298 0.01192 -3.46866 Z(32) 0.11684 0.00014 -0.00296 0.11387 X(33) 4.14337 -0.00194 0.01853 4.16190 Y(33) -4.52168 0.00105 -0.00245 -4.52413 Z(33) 0.13464 -0.00313 -0.00406 0.13059 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 38 -856.99867874 -1.13e-04 4.67e-03 1.37e-03 o 3.50e-02 1.13e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2139621607 -0.0973781497 0.0290416540 C -3.6145372530 -0.0007809065 0.0469672227 C -3.3752834986 2.4609026759 0.0642892640 C -4.2252486991 1.2603870223 0.0577143004 C -2.0119302802 2.3018918684 0.0427492830 H -6.4513985522 1.0668097120 0.0782651805 H -6.4469123498 3.7453036583 0.0833851607 N -1.5369159195 -1.2753832832 0.0575005389 N -1.4621378944 1.0523327629 0.0148276365 H -3.9305983174 4.6457183453 0.0867344877 C -5.5586121311 3.1201124279 0.0813505385 H -1.2952223788 3.1231549026 0.0449981591 H -4.2025621298 -0.9209690901 0.0637349171 C -5.5671538617 1.7001735452 0.0713644056 C -4.2390364696 3.6026651808 0.0817266478 H -0.4308118971 0.9772188331 -0.0495047535 H -2.0553647639 -2.1198174748 -0.1200368204 H -0.5035953091 -1.2940834933 -0.0217798584 C 2.0500878848 -0.0262586527 -0.1244023321 C 3.5252833532 0.0057638835 -0.1320816711 C 3.4710589720 -2.4227624490 -0.0113759442 C 4.2157909448 -1.1687000952 -0.0675018950 C 2.0535106425 -2.3681577328 -0.0339385622 H 1.4749551419 -3.2977997213 -0.0170402903 H 4.0027726172 0.9873757832 -0.1852121623 O 1.3996285387 1.0339039512 -0.1591528140 N 1.3631243738 -1.2487128619 -0.0787299347 C 5.6341708687 -1.5197664678 -0.0254372361 C 4.3858963623 -3.4588658563 0.0659870331 C 5.7254579536 -2.8885159126 0.0587005125 H 6.4646119278 -0.8123411518 -0.0503831238 H 6.6391893620 -3.4686583333 0.1138741350 H 4.1618998012 -4.5241266909 0.1305859766 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.213778350838 -0.097490260784 0.029097095307 C -3.614353443177 -0.000893017558 0.047022663992 C -3.375099688731 2.460790564809 0.064344705310 C -4.225064889262 1.260274911263 0.057769741734 C -2.011746470395 2.301779757373 0.042804724293 H -6.451214742393 1.066697600923 0.078320621847 H -6.446728539983 3.745191547237 0.083440602001 N -1.536732109625 -1.275495394265 0.057555980211 N -1.461954084566 1.052220651819 0.014883077814 H -3.930414507534 4.645606234215 0.086789929027 C -5.558428321208 3.120000316802 0.081405979826 H -1.295038568915 3.123042791501 0.045053600372 H -4.202378319989 -0.921081201135 0.063790358417 C -5.566970051893 1.700061434171 0.071419846912 C -4.238852659745 3.602553069685 0.081782089063 H -0.430628087211 0.977106722011 -0.049449312187 H -2.055180954002 -2.119929585897 -0.119981379064 H -0.503411499259 -1.294195604347 -0.021724417063 C 2.050271694629 -0.026370763813 -0.124346890787 C 3.525467163077 0.005651772455 -0.132026229795 C 3.471242781886 -2.422874560041 -0.011320502920 C 4.215974754633 -1.168812206319 -0.067446453719 C 2.053694452359 -2.368269843917 -0.033883120915 H 1.475138951722 -3.297911832394 -0.016984849048 H 4.002956427090 0.987263672096 -0.185156721017 O 1.399812348562 1.033791840120 -0.159097372722 N 1.363308183620 -1.248824972939 -0.078674493356 C 5.634354678589 -1.519878578859 -0.025381794808 C 4.386080172179 -3.458977967415 0.066042474438 C 5.725641763455 -2.888628023672 0.058755953819 H 6.464795737613 -0.812453262918 -0.050327682459 H 6.639373171821 -3.468770444409 0.113929576288 H 4.162083611061 -4.524238802004 0.130641417922 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:19:42 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.213778350838 -0.097490260784 0.029097095307 12.000000000000 C -3.614353443177 -0.000893017558 0.047022663992 12.000000000000 C -3.375099688731 2.460790564809 0.064344705310 12.000000000000 C -4.225064889262 1.260274911263 0.057769741734 12.000000000000 C -2.011746470395 2.301779757373 0.042804724293 12.000000000000 H -6.451214742393 1.066697600923 0.078320621847 1.007825032230 H -6.446728539983 3.745191547237 0.083440602001 1.007825032230 N -1.536732109625 -1.275495394265 0.057555980211 14.003074004430 N -1.461954084566 1.052220651819 0.014883077814 14.003074004430 H -3.930414507534 4.645606234215 0.086789929027 1.007825032230 C -5.558428321208 3.120000316802 0.081405979826 12.000000000000 H -1.295038568915 3.123042791501 0.045053600372 1.007825032230 H -4.202378319989 -0.921081201135 0.063790358417 1.007825032230 C -5.566970051893 1.700061434171 0.071419846912 12.000000000000 C -4.238852659745 3.602553069685 0.081782089063 12.000000000000 H -0.430628087211 0.977106722011 -0.049449312187 1.007825032230 H -2.055180954002 -2.119929585897 -0.119981379064 1.007825032230 H -0.503411499259 -1.294195604347 -0.021724417063 1.007825032230 C 2.050271694629 -0.026370763813 -0.124346890787 12.000000000000 C 3.525467163077 0.005651772455 -0.132026229795 12.000000000000 C 3.471242781886 -2.422874560041 -0.011320502920 12.000000000000 C 4.215974754633 -1.168812206319 -0.067446453719 12.000000000000 C 2.053694452359 -2.368269843917 -0.033883120915 12.000000000000 H 1.475138951722 -3.297911832394 -0.016984849048 1.007825032230 H 4.002956427090 0.987263672096 -0.185156721017 1.007825032230 O 1.399812348562 1.033791840120 -0.159097372722 15.994914619570 N 1.363308183620 -1.248824972939 -0.078674493356 14.003074004430 C 5.634354678589 -1.519878578859 -0.025381794808 12.000000000000 C 4.386080172179 -3.458977967415 0.066042474438 12.000000000000 C 5.725641763455 -2.888628023672 0.058755953819 12.000000000000 H 6.464795737613 -0.812453262918 -0.050327682459 1.007825032230 H 6.639373171821 -3.468770444409 0.113929576288 1.007825032230 H 4.162083611061 -4.524238802004 0.130641417922 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04778 B = 0.00395 C = 0.00365 [cm^-1] Rotational constants: A = 1432.27490 B = 118.40234 C = 109.40784 [MHz] Nuclear repulsion = 1325.457801945718302 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682349 Total Blocks = 4997 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.034 GiB; user supplied 45.812 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46911 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.1189 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.082 [GiB]. Minimum eigenvalue in the overlap matrix is 4.2053952394E-04. Reciprocal condition number of the overlap matrix is 7.0118017148E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00187423388991 -8.57002e+02 1.13029e-04 @DF-RKS iter 1: -856.99856466430060 3.30957e-03 3.97573e-05 DIIS @DF-RKS iter 2: -856.93595591334179 6.26088e-02 6.83134e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99861405480408 -6.26581e-02 4.51985e-05 DIIS @DF-RKS iter 4: -856.99868592426037 -7.18695e-05 2.10041e-05 DIIS @DF-RKS iter 5: -856.99874410950508 -5.81852e-05 4.64615e-06 DIIS @DF-RKS iter 6: -856.99874612630742 -2.01680e-06 1.73850e-06 DIIS @DF-RKS iter 7: -856.99874615846534 -3.21579e-08 1.50423e-06 DIIS @DF-RKS iter 8: -856.99874643616727 -2.77702e-07 3.93248e-07 DIIS @DF-RKS iter 9: -856.99874645732530 -2.11580e-08 1.31182e-07 DIIS @DF-RKS iter 10: -856.99874645412729 3.19801e-09 1.73939e-07 DIIS @DF-RKS iter 11: -856.99874645882380 -4.69652e-09 2.01043e-08 DIIS @DF-RKS iter 12: -856.99874645869431 1.29489e-10 3.56621e-08 DIIS @DF-RKS iter 13: -856.99874645887496 -1.80648e-10 8.98957e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000105907 ; deviation = 1.059e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135954 2A -14.381417 3A -14.341532 4A -14.337755 5A -10.297656 6A -10.274675 7A -10.256091 8A -10.236029 9A -10.222214 10A -10.219768 11A -10.219010 12A -10.209942 13A -10.209103 14A -10.202252 15A -10.186464 16A -10.184325 17A -10.177341 18A -10.170378 19A -10.164587 20A -10.159106 21A -1.046690 22A -0.992597 23A -0.939920 24A -0.905124 25A -0.883673 26A -0.849968 27A -0.788104 28A -0.766947 29A -0.750012 30A -0.739265 31A -0.693860 32A -0.679837 33A -0.645372 34A -0.635625 35A -0.604305 36A -0.591343 37A -0.570335 38A -0.564846 39A -0.541598 40A -0.537818 41A -0.513872 42A -0.498408 43A -0.494258 44A -0.479192 45A -0.474324 46A -0.455911 47A -0.447660 48A -0.440112 49A -0.437879 50A -0.434406 51A -0.431041 52A -0.407307 53A -0.401085 54A -0.387103 55A -0.384782 56A -0.370164 57A -0.368201 58A -0.360811 59A -0.351610 60A -0.334981 61A -0.331762 62A -0.319865 63A -0.297058 64A -0.279022 65A -0.269526 66A -0.249594 67A -0.238556 68A -0.215369 69A -0.153546 Virtual: 70A -0.139408 71A -0.036839 72A -0.026687 73A 0.024814 74A 0.031062 75A 0.054893 76A 0.058897 77A 0.070493 78A 0.080133 79A 0.086481 80A 0.088721 81A 0.097179 82A 0.101548 83A 0.107255 84A 0.117372 85A 0.119572 86A 0.134827 87A 0.145845 88A 0.149762 89A 0.160146 90A 0.165110 91A 0.167752 92A 0.197937 93A 0.203501 94A 0.222016 95A 0.235529 96A 0.249365 97A 0.252271 98A 0.270234 99A 0.279900 100A 0.286135 101A 0.296807 102A 0.306554 103A 0.319052 104A 0.321444 105A 0.346636 106A 0.371190 107A 0.382093 108A 0.388012 109A 0.392034 110A 0.404054 111A 0.412318 112A 0.416296 113A 0.424247 114A 0.430788 115A 0.441622 116A 0.453822 117A 0.460538 118A 0.471963 119A 0.472833 120A 0.477644 121A 0.483100 122A 0.483680 123A 0.488219 124A 0.495025 125A 0.501146 126A 0.505014 127A 0.510042 128A 0.510800 129A 0.513033 130A 0.519399 131A 0.522954 132A 0.539523 133A 0.541523 134A 0.550092 135A 0.550988 136A 0.562845 137A 0.565316 138A 0.584964 139A 0.587696 140A 0.595862 141A 0.598386 142A 0.607057 143A 0.613831 144A 0.618790 145A 0.621487 146A 0.631291 147A 0.643529 148A 0.653016 149A 0.661649 150A 0.676988 151A 0.680567 152A 0.682963 153A 0.692699 154A 0.698562 155A 0.704191 156A 0.705045 157A 0.717224 158A 0.720877 159A 0.723156 160A 0.735248 161A 0.758770 162A 0.771359 163A 0.804271 164A 0.811825 165A 0.814840 166A 0.833721 167A 0.835822 168A 0.847580 169A 0.857552 170A 0.864843 171A 0.877233 172A 0.882349 173A 0.890657 174A 0.897623 175A 0.912830 176A 0.916321 177A 0.922582 178A 0.927245 179A 0.944087 180A 0.954375 181A 0.961704 182A 0.964475 183A 0.990671 184A 0.994167 185A 1.000971 186A 1.010564 187A 1.016794 188A 1.019772 189A 1.031171 190A 1.033363 191A 1.037702 192A 1.040341 193A 1.049558 194A 1.052292 195A 1.057877 196A 1.065396 197A 1.077208 198A 1.103088 199A 1.108037 200A 1.114390 201A 1.128788 202A 1.152307 203A 1.157667 204A 1.169754 205A 1.182926 206A 1.183755 207A 1.192788 208A 1.200603 209A 1.229154 210A 1.243782 211A 1.250669 212A 1.290078 213A 1.297767 214A 1.313845 215A 1.323299 216A 1.347716 217A 1.363722 218A 1.380460 219A 1.391180 220A 1.401186 221A 1.416994 222A 1.422462 223A 1.436506 224A 1.442597 225A 1.450519 226A 1.471098 227A 1.473350 228A 1.495595 229A 1.498482 230A 1.509078 231A 1.511921 232A 1.524845 233A 1.526159 234A 1.538969 235A 1.545205 236A 1.552377 237A 1.557266 238A 1.558813 239A 1.573244 240A 1.589512 241A 1.598141 242A 1.611735 243A 1.612876 244A 1.623121 245A 1.632639 246A 1.634246 247A 1.637472 248A 1.662287 249A 1.674140 250A 1.680568 251A 1.684403 252A 1.687765 253A 1.689134 254A 1.693499 255A 1.700465 256A 1.704812 257A 1.738338 258A 1.741688 259A 1.745203 260A 1.745608 261A 1.773532 262A 1.781465 263A 1.785170 264A 1.794844 265A 1.801839 266A 1.805032 267A 1.818007 268A 1.821740 269A 1.828907 270A 1.851934 271A 1.870412 272A 1.872325 273A 1.879014 274A 1.883056 275A 1.899883 276A 1.905304 277A 1.927464 278A 1.938440 279A 1.960423 280A 1.973655 281A 2.012220 282A 2.024365 283A 2.036610 284A 2.047227 285A 2.057056 286A 2.060047 287A 2.069870 288A 2.080472 289A 2.091751 290A 2.104155 291A 2.122685 292A 2.135095 293A 2.139285 294A 2.149462 295A 2.157840 296A 2.170642 297A 2.179616 298A 2.193072 299A 2.207729 300A 2.220037 301A 2.245712 302A 2.248676 303A 2.257055 304A 2.277336 305A 2.283587 306A 2.328578 307A 2.365869 308A 2.382516 309A 2.396252 310A 2.420366 311A 2.437103 312A 2.441530 313A 2.451539 314A 2.463294 315A 2.468864 316A 2.484667 317A 2.494802 318A 2.505274 319A 2.505906 320A 2.531736 321A 2.545410 322A 2.600631 323A 2.612018 324A 2.625446 325A 2.662090 326A 2.683330 327A 2.705527 328A 2.711592 329A 2.768168 330A 2.805382 331A 2.810209 332A 2.824995 333A 2.864915 334A 2.931698 335A 2.961129 336A 3.000086 337A 3.008104 338A 3.042088 339A 3.215197 340A 3.262000 341A 3.290382 342A 3.347983 343A 3.394442 344A 3.502798 345A 3.543935 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99874645887496 => Energetics <= Nuclear Repulsion Energy = 1325.4578019457183018 One-Electron Energy = -3792.2399395274387643 Two-Electron Energy = 1707.7119741258673002 DFT Exchange-Correlation Energy = -97.9285830030219557 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9987464588748480 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 : 3.8965640 -2.3984273 1.4981367 Dipole Y : 0.1634100 -1.7660168 -1.6026068 Dipole Z : -0.2186148 0.1476942 -0.0709206 Magnitude : 2.1949469 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:22:41 2023 Module time: user time = 176.84 seconds = 2.95 minutes system time = 0.96 seconds = 0.02 minutes total time = 179 seconds = 2.98 minutes Total time: user time = 10230.05 seconds = 170.50 minutes system time = 64.65 seconds = 1.08 minutes total time = 10312 seconds = 171.87 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:22:41 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.213778350838 -0.097490260784 0.029097095307 12.000000000000 C -3.614353443177 -0.000893017558 0.047022663992 12.000000000000 C -3.375099688731 2.460790564809 0.064344705310 12.000000000000 C -4.225064889262 1.260274911263 0.057769741734 12.000000000000 C -2.011746470395 2.301779757373 0.042804724293 12.000000000000 H -6.451214742393 1.066697600923 0.078320621847 1.007825032230 H -6.446728539983 3.745191547237 0.083440602001 1.007825032230 N -1.536732109625 -1.275495394265 0.057555980211 14.003074004430 N -1.461954084566 1.052220651819 0.014883077814 14.003074004430 H -3.930414507534 4.645606234215 0.086789929027 1.007825032230 C -5.558428321208 3.120000316802 0.081405979826 12.000000000000 H -1.295038568915 3.123042791501 0.045053600372 1.007825032230 H -4.202378319989 -0.921081201135 0.063790358417 1.007825032230 C -5.566970051893 1.700061434171 0.071419846912 12.000000000000 C -4.238852659745 3.602553069685 0.081782089063 12.000000000000 H -0.430628087211 0.977106722011 -0.049449312187 1.007825032230 H -2.055180954002 -2.119929585897 -0.119981379064 1.007825032230 H -0.503411499259 -1.294195604347 -0.021724417063 1.007825032230 C 2.050271694629 -0.026370763813 -0.124346890787 12.000000000000 C 3.525467163077 0.005651772455 -0.132026229795 12.000000000000 C 3.471242781886 -2.422874560041 -0.011320502920 12.000000000000 C 4.215974754633 -1.168812206319 -0.067446453719 12.000000000000 C 2.053694452359 -2.368269843917 -0.033883120915 12.000000000000 H 1.475138951722 -3.297911832394 -0.016984849048 1.007825032230 H 4.002956427090 0.987263672096 -0.185156721017 1.007825032230 O 1.399812348562 1.033791840120 -0.159097372722 15.994914619570 N 1.363308183620 -1.248824972939 -0.078674493356 14.003074004430 C 5.634354678589 -1.519878578859 -0.025381794808 12.000000000000 C 4.386080172179 -3.458977967415 0.066042474438 12.000000000000 C 5.725641763455 -2.888628023672 0.058755953819 12.000000000000 H 6.464795737613 -0.812453262918 -0.050327682459 1.007825032230 H 6.639373171821 -3.468770444409 0.113929576288 1.007825032230 H 4.162083611061 -4.524238802004 0.130641417922 1.007825032230 Nuclear repulsion = 1325.457801945718074 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682349 Total Blocks = 4997 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.003691814393 -0.000299174724 -0.000065348871 2 -0.000976300114 -0.000323895330 0.000047244041 3 0.000301609405 -0.001329508951 0.000144669952 4 -0.000879794120 0.001048389055 0.000034752805 5 0.000465658382 0.000966176464 0.000093971036 6 0.000430795227 0.000798759943 0.000264158714 7 0.002603794523 -0.001760486112 -0.000342968309 8 -0.004581911908 -0.002405085658 -0.000565839816 9 -0.001068746971 -0.001106450002 -0.000138288269 10 -0.000449546140 -0.000439076875 0.000015420585 11 -0.007570421073 0.002352073544 -0.000051048310 12 -0.000199813440 -0.000304320804 0.000496906645 13 -0.000124625351 -0.000095653769 0.000059183720 14 0.000447424765 -0.002349710873 -0.000025892055 15 0.003970376004 0.001609763892 0.000153199274 16 -0.000228257340 0.000053325736 -0.000926100334 17 0.002088818585 0.002465402421 0.000343540692 18 0.001433324497 -0.000070918985 0.000699295313 19 0.000563198478 -0.001767855083 0.000191907304 20 -0.001198725137 0.001047666285 -0.000061529734 21 0.002734107908 -0.002700928438 0.000196805590 22 0.000828305292 -0.000570151956 -0.000078975113 23 -0.001576935291 -0.001621985184 0.000108598711 24 0.000798292128 0.001882175418 -0.000890558724 25 0.000962027932 0.000409478085 -0.000393666347 26 -0.000499251819 0.001619151688 -0.000219659357 27 0.000087186508 0.001724882541 0.000550931029 28 -0.002808867852 -0.002133183131 0.000101508779 29 -0.005435383533 0.002618553153 -0.000315101842 30 0.007461189590 -0.001665126624 0.000325894037 31 0.001574441299 0.000721923578 0.000013738281 32 -0.003513920818 0.001815956219 -0.000082799252 33 0.000457301921 -0.000186282381 0.000295103276 *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:23:41 2023 Module time: user time = 59.44 seconds = 0.99 minutes system time = 0.54 seconds = 0.01 minutes total time = 60 seconds = 1.00 minutes Total time: user time = 10289.49 seconds = 171.49 minutes system time = 65.19 seconds = 1.09 minutes total time = 10372 seconds = 172.87 minutes ----------------------------------------- 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 -4.18343479 -0.18422989 0.05498554 6.000000 12.000000 -6.83013813 -0.00168756 0.08885996 6.000000 12.000000 -6.37801406 4.65022022 0.12159387 6.000000 12.000000 -7.98421550 2.38157443 0.10916899 6.000000 12.000000 -3.80164986 4.34973334 0.08088921 1.000000 1.007825 -12.19102904 2.01576632 0.14800453 1.000000 1.007825 -12.18255135 7.07738631 0.15767989 7.000000 14.003074 -2.90400282 -2.41033697 0.10876504 7.000000 14.003074 -2.76269283 1.98840886 0.02812494 1.000000 1.007825 -7.42740698 8.77892347 0.16400920 6.000000 12.000000 -10.50390722 5.89594611 0.15383501 1.000000 1.007825 -2.44726822 5.90169555 0.08513897 1.000000 1.007825 -7.94134410 -1.74059121 0.12054631 6.000000 12.000000 -10.52004875 3.21265051 0.13496395 6.000000 12.000000 -8.01027061 6.80783865 0.15454575 1.000000 1.007825 -0.81376915 1.84646410 -0.09344566 1.000000 1.007825 -3.88372914 -4.00608632 -0.22673195 1.000000 1.007825 -0.95130986 -2.44567524 -0.04105320 6.000000 12.000000 3.87445199 -0.04983352 -0.23498157 6.000000 12.000000 6.66216740 0.01068030 -0.24949342 6.000000 12.000000 6.55969817 -4.57856935 -0.02139265 6.000000 12.000000 7.96703764 -2.20873496 -0.12745533 6.000000 12.000000 3.88092006 -4.47538140 -0.06402982 1.000000 1.007825 2.78760862 -6.23215015 -0.03209671 1.000000 1.007825 7.56449134 1.86565795 -0.34989549 8.000000 15.994915 2.64526197 1.95358345 -0.30065046 7.000000 14.003074 2.57627909 -2.35993718 -0.14867325 6.000000 12.000000 10.64738724 -2.87215426 -0.04796464 6.000000 12.000000 8.28849029 -6.53652103 0.12480219 6.000000 12.000000 10.81989483 -5.45871584 0.11103266 1.000000 1.007825 12.21669340 -1.53531416 -0.09510554 1.000000 1.007825 12.54659694 -6.55502613 0.21529570 1.000000 1.007825 7.86519814 -8.54957226 0.24687650 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.183435 -2.213778 Y(1) = -0.184230 -0.097490 Z(1) = 0.054986 0.029097 X(2) = -6.830138 -3.614353 Y(2) = -0.001688 -0.000893 Z(2) = 0.088860 0.047023 X(3) = -6.378014 -3.375100 Y(3) = 4.650220 2.460791 Z(3) = 0.121594 0.064345 X(4) = -7.984216 -4.225065 Y(4) = 2.381574 1.260275 Z(4) = 0.109169 0.057770 X(5) = -3.801650 -2.011746 Y(5) = 4.349733 2.301780 Z(5) = 0.080889 0.042805 X(6) = -12.191029 -6.451215 Y(6) = 2.015766 1.066698 Z(6) = 0.148005 0.078321 X(7) = -12.182551 -6.446729 Y(7) = 7.077386 3.745192 Z(7) = 0.157680 0.083441 X(8) = -2.904003 -1.536732 Y(8) = -2.410337 -1.275495 Z(8) = 0.108765 0.057556 X(9) = -2.762693 -1.461954 Y(9) = 1.988409 1.052221 Z(9) = 0.028125 0.014883 X(10) = -7.427407 -3.930415 Y(10) = 8.778923 4.645606 Z(10) = 0.164009 0.086790 X(11) = -10.503907 -5.558428 Y(11) = 5.895946 3.120000 Z(11) = 0.153835 0.081406 X(12) = -2.447268 -1.295039 Y(12) = 5.901696 3.123043 Z(12) = 0.085139 0.045054 X(13) = -7.941344 -4.202378 Y(13) = -1.740591 -0.921081 Z(13) = 0.120546 0.063790 X(14) = -10.520049 -5.566970 Y(14) = 3.212651 1.700061 Z(14) = 0.134964 0.071420 X(15) = -8.010271 -4.238853 Y(15) = 6.807839 3.602553 Z(15) = 0.154546 0.081782 X(16) = -0.813769 -0.430628 Y(16) = 1.846464 0.977107 Z(16) = -0.093446 -0.049449 X(17) = -3.883729 -2.055181 Y(17) = -4.006086 -2.119930 Z(17) = -0.226732 -0.119981 X(18) = -0.951310 -0.503411 Y(18) = -2.445675 -1.294196 Z(18) = -0.041053 -0.021724 X(19) = 3.874452 2.050272 Y(19) = -0.049834 -0.026371 Z(19) = -0.234982 -0.124347 X(20) = 6.662167 3.525467 Y(20) = 0.010680 0.005652 Z(20) = -0.249493 -0.132026 X(21) = 6.559698 3.471243 Y(21) = -4.578569 -2.422875 Z(21) = -0.021393 -0.011321 X(22) = 7.967038 4.215975 Y(22) = -2.208735 -1.168812 Z(22) = -0.127455 -0.067446 X(23) = 3.880920 2.053694 Y(23) = -4.475381 -2.368270 Z(23) = -0.064030 -0.033883 X(24) = 2.787609 1.475139 Y(24) = -6.232150 -3.297912 Z(24) = -0.032097 -0.016985 X(25) = 7.564491 4.002956 Y(25) = 1.865658 0.987264 Z(25) = -0.349895 -0.185157 X(26) = 2.645262 1.399812 Y(26) = 1.953583 1.033792 Z(26) = -0.300650 -0.159097 X(27) = 2.576279 1.363308 Y(27) = -2.359937 -1.248825 Z(27) = -0.148673 -0.078674 X(28) = 10.647387 5.634355 Y(28) = -2.872154 -1.519879 Z(28) = -0.047965 -0.025382 X(29) = 8.288490 4.386080 Y(29) = -6.536521 -3.458978 Z(29) = 0.124802 0.066042 X(30) = 10.819895 5.725642 Y(30) = -5.458716 -2.888628 Z(30) = 0.111033 0.058756 X(31) = 12.216693 6.464796 Y(31) = -1.535314 -0.812453 Z(31) = -0.095106 -0.050328 X(32) = 12.546597 6.639373 Y(32) = -6.555026 -3.468770 Z(32) = 0.215296 0.113930 X(33) = 7.865198 4.162084 Y(33) = -8.549572 -4.524239 Z(33) = 0.246877 0.130641 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.21378 -0.03042 -0.00172 -2.21550 Y(1) -0.09749 0.00246 0.00611 -0.09138 Z(1) 0.02910 0.00054 0.00011 0.02921 X(2) -3.61435 0.00804 -0.00071 -3.61507 Y(2) -0.00089 0.00267 0.00705 0.00616 Z(2) 0.04702 -0.00039 0.00259 0.04961 X(3) -3.37510 -0.00248 -0.00203 -3.37713 Y(3) 2.46079 0.01095 0.00724 2.46803 Z(3) 0.06434 -0.00119 -0.00256 0.06178 X(4) -4.22506 0.00725 -0.00091 -4.22597 Y(4) 1.26027 -0.00864 0.00692 1.26719 Z(4) 0.05777 -0.00029 0.00086 0.05863 X(5) -2.01175 -0.00384 -0.00111 -2.01286 Y(5) 2.30178 -0.00796 0.00565 2.30743 Z(5) 0.04280 -0.00077 -0.00096 0.04185 X(6) -6.45121 -0.00355 -0.00090 -6.45212 Y(6) 1.06670 -0.00658 0.00611 1.07280 Z(6) 0.07832 -0.00218 0.00452 0.08284 X(7) -6.44673 -0.02145 -0.00231 -6.44904 Y(7) 3.74519 0.01450 0.00584 3.75103 Z(7) 0.08344 0.00283 -0.00352 0.07992 X(8) -1.53673 0.03775 -0.00006 -1.53680 Y(8) -1.27550 0.01981 0.00381 -1.27168 Z(8) 0.05756 0.00466 -0.00149 0.05606 X(9) -1.46195 0.00881 -0.00015 -1.46210 Y(9) 1.05222 0.00912 0.00519 1.05741 Z(9) 0.01488 0.00114 0.00043 0.01532 X(10) -3.93041 0.00370 -0.00277 -3.93318 Y(10) 4.64561 0.00362 0.00665 4.65226 Z(10) 0.08679 -0.00013 -0.00637 0.08042 X(11) -5.55843 0.06237 0.00007 -5.55836 Y(11) 3.12000 -0.01938 0.00394 3.12394 Z(11) 0.08141 0.00042 -0.00321 0.07819 X(12) -1.29504 0.00165 -0.00139 -1.29642 Y(12) 3.12304 0.00251 0.00446 3.12750 Z(12) 0.04505 -0.00409 -0.00127 0.04378 X(13) -4.20238 0.00103 -0.00190 -4.20428 Y(13) -0.92108 0.00079 0.00486 -0.91622 Z(13) 0.06379 -0.00049 0.00525 0.06904 X(14) -5.56697 -0.00369 -0.00149 -5.56846 Y(14) 1.70006 0.01936 0.00625 1.70631 Z(14) 0.07142 0.00021 0.00122 0.07264 X(15) -4.23885 -0.03271 -0.00296 -4.24181 Y(15) 3.60255 -0.01326 0.00511 3.60766 Z(15) 0.08178 -0.00126 -0.00496 0.07682 X(16) -0.43063 0.00188 -0.00214 -0.43277 Y(16) 0.97711 -0.00044 0.00355 0.98066 Z(16) -0.04945 0.00763 0.00200 -0.04745 X(17) -2.05518 -0.01721 -0.00452 -2.05970 Y(17) -2.11993 -0.02031 0.00565 -2.11428 Z(17) -0.11998 -0.00283 -0.01417 -0.13415 X(18) -0.50341 -0.01181 -0.00499 -0.50840 Y(18) -1.29420 0.00058 0.00093 -1.29327 Z(18) -0.02172 -0.00576 -0.01087 -0.03260 X(19) 2.05027 -0.00464 -0.00438 2.04589 Y(19) -0.02637 0.01456 -0.01066 -0.03703 Z(19) -0.12435 -0.00158 0.00348 -0.12086 X(20) 3.52547 0.00988 -0.00490 3.52057 Y(20) 0.00565 -0.00863 -0.00574 -0.00009 Z(20) -0.13203 0.00051 0.00216 -0.12986 X(21) 3.47124 -0.02253 0.00492 3.47617 Y(21) -2.42287 0.02225 -0.00503 -2.42790 Z(21) -0.01132 -0.00162 -0.00075 -0.01207 X(22) 4.21597 -0.00682 -0.00106 4.21492 Y(22) -1.16881 0.00470 -0.00163 -1.17044 Z(22) -0.06745 0.00065 -0.00040 -0.06785 X(23) 2.05369 0.01299 0.00546 2.05915 Y(23) -2.36827 0.01336 -0.01260 -2.38087 Z(23) -0.03388 -0.00089 0.00094 -0.03294 X(24) 1.47514 -0.00658 0.00875 1.48389 Y(24) -3.29791 -0.01551 -0.01337 -3.31128 Z(24) -0.01698 0.00734 0.00503 -0.01195 X(25) 4.00296 -0.00793 -0.00920 3.99375 Y(25) 0.98726 -0.00337 -0.00356 0.98371 Z(25) -0.18516 0.00324 0.00472 -0.18043 X(26) 1.39981 0.00411 -0.00811 1.39170 Y(26) 1.03379 -0.01334 -0.01324 1.02056 Z(26) -0.15910 0.00181 0.00778 -0.15132 X(27) 1.36331 -0.00072 0.00139 1.36470 Y(27) -1.24882 -0.01421 -0.01371 -1.26253 Z(27) -0.07867 -0.00454 0.00091 -0.07777 X(28) 5.63435 0.02314 0.00293 5.63729 Y(28) -1.51988 0.01757 0.00618 -1.51370 Z(28) -0.02538 -0.00084 -0.00236 -0.02775 X(29) 4.38608 0.04478 0.01237 4.39845 Y(29) -3.45898 -0.02157 -0.00134 -3.46032 Z(29) 0.06604 0.00260 -0.00163 0.06441 X(30) 5.72564 -0.06147 0.00915 5.73479 Y(30) -2.88863 0.01372 0.00740 -2.88122 Z(30) 0.05876 -0.00268 -0.00325 0.05550 X(31) 6.46480 -0.01297 -0.00298 6.46182 Y(31) -0.81245 -0.00595 0.00861 -0.80384 Z(31) -0.05033 -0.00011 -0.00362 -0.05395 X(32) 6.63937 0.02895 0.01205 6.65142 Y(32) -3.46877 -0.01496 0.01104 -3.45773 Z(32) 0.11393 0.00068 -0.00287 0.11106 X(33) 4.16208 -0.00377 0.01835 4.18043 Y(33) -4.52424 0.00153 -0.00301 -4.52725 Z(33) 0.13064 -0.00243 -0.00430 0.12634 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 39 -856.99874646 -6.77e-05 7.57e-03 1.82e-03 o 3.47e-02 1.13e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2155010442 -0.0913836212 0.0292067843 C -3.6150668470 0.0061619290 0.0496082797 C -3.3771337941 2.4680283992 0.0617831573 C -4.2259746179 1.2671901774 0.0586318664 C -2.0128601205 2.3074323445 0.0418495211 H -6.4521166833 1.0728027188 0.0828405630 H -6.4490419258 3.7510329302 0.0799204123 N -1.5367961929 -1.2716831087 0.0560632385 N -1.4620995831 1.0574138028 0.0153179733 H -3.9331825648 4.6522564267 0.0804237840 C -5.5583577540 3.1239366236 0.0781919778 H -1.2964242302 3.1275012004 0.0437820657 H -4.2042785078 -0.9162203652 0.0690385724 C -5.5684586685 1.7063131995 0.0726369772 C -4.2418112265 3.6076597385 0.0768197862 H -0.4327712093 0.9806552036 -0.0474499564 H -2.0596998046 -2.1142844004 -0.1341524826 H -0.5084034121 -1.2932659087 -0.0325971431 C 2.0458948720 -0.0370341890 -0.1208622489 C 3.5205655765 -0.0000875221 -0.1298615791 C 3.4761675496 -2.4279026602 -0.0120682664 C 4.2149167268 -1.1704397766 -0.0678464635 C 2.0591508893 -2.3808691984 -0.0329398012 H 1.4838928156 -3.3112796200 -0.0119499610 H 3.9937519605 0.9837051571 -0.1804337409 O 1.3917049227 1.0205565391 -0.1513169412 N 1.3647018625 -1.2625332731 -0.0777680866 C 5.6372869413 -1.5136962340 -0.0277453113 C 4.3984458436 -3.4603195394 0.0644091317 C 5.7347879305 -2.8812241235 0.0555029426 H 6.4618161538 -0.8038386045 -0.0539455675 H 6.6514246121 -3.4577349099 0.1110616317 H 4.1804293830 -4.5272505016 0.1263367227 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.215715477588 -0.091606657471 0.029237272942 C -3.615281280374 0.005938892709 0.049638768293 C -3.377348227483 2.467805362901 0.061813645964 C -4.226189051199 1.266967141133 0.058662355031 C -2.013074553842 2.307209308195 0.041880009698 H -6.452331116662 1.072579682511 0.082871051657 H -6.449256359159 3.750809893905 0.079950900891 N -1.537010626207 -1.271906145057 0.056093727184 N -1.462314016431 1.057190766530 0.015348461904 H -3.933396998117 4.652033390335 0.080454272656 C -5.558572187388 3.123713587299 0.078222466475 H -1.296638663547 3.127278164091 0.043812554381 H -4.204492941093 -0.916443401529 0.069069061061 C -5.568673101867 1.706090163163 0.072667465876 C -4.242025659876 3.607436702215 0.076850274787 H -0.432985642617 0.980432167324 -0.047419467796 H -2.059914237910 -2.114507436727 -0.134121993953 H -0.508617845470 -1.293488945054 -0.032566654488 C 2.045680438637 -0.037257225301 -0.120831760311 C 3.520351143113 -0.000310558463 -0.129831090435 C 3.475953116238 -2.428125696488 -0.012037777769 C 4.214702293509 -1.170662812964 -0.067815974880 C 2.058936456004 -2.381092234681 -0.032909312524 H 1.483678382281 -3.311502656363 -0.011919472337 H 3.993537527155 0.983482120748 -0.180403252306 O 1.391490489324 1.020333502817 -0.151286452601 N 1.364487429141 -1.262756309403 -0.077737597982 C 5.637072507931 -1.513919270282 -0.027714822654 C 4.398231410297 -3.460542575717 0.064439620297 C 5.734573497143 -2.881447159772 0.055533431261 H 6.461601720491 -0.804061640781 -0.053915078854 H 6.651210178765 -3.457957946263 0.111092120383 H 4.180214949611 -4.527473537881 0.126367211320 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:23:41 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.215715477588 -0.091606657471 0.029237272942 12.000000000000 C -3.615281280374 0.005938892709 0.049638768293 12.000000000000 C -3.377348227483 2.467805362901 0.061813645964 12.000000000000 C -4.226189051199 1.266967141133 0.058662355031 12.000000000000 C -2.013074553842 2.307209308195 0.041880009698 12.000000000000 H -6.452331116662 1.072579682511 0.082871051657 1.007825032230 H -6.449256359159 3.750809893905 0.079950900891 1.007825032230 N -1.537010626207 -1.271906145057 0.056093727184 14.003074004430 N -1.462314016431 1.057190766530 0.015348461904 14.003074004430 H -3.933396998117 4.652033390335 0.080454272656 1.007825032230 C -5.558572187388 3.123713587299 0.078222466475 12.000000000000 H -1.296638663547 3.127278164091 0.043812554381 1.007825032230 H -4.204492941093 -0.916443401529 0.069069061061 1.007825032230 C -5.568673101867 1.706090163163 0.072667465876 12.000000000000 C -4.242025659876 3.607436702215 0.076850274787 12.000000000000 H -0.432985642617 0.980432167324 -0.047419467796 1.007825032230 H -2.059914237910 -2.114507436727 -0.134121993953 1.007825032230 H -0.508617845470 -1.293488945054 -0.032566654488 1.007825032230 C 2.045680438637 -0.037257225301 -0.120831760311 12.000000000000 C 3.520351143113 -0.000310558463 -0.129831090435 12.000000000000 C 3.475953116238 -2.428125696488 -0.012037777769 12.000000000000 C 4.214702293509 -1.170662812964 -0.067815974880 12.000000000000 C 2.058936456004 -2.381092234681 -0.032909312524 12.000000000000 H 1.483678382281 -3.311502656363 -0.011919472337 1.007825032230 H 3.993537527155 0.983482120748 -0.180403252306 1.007825032230 O 1.391490489324 1.020333502817 -0.151286452601 15.994914619570 N 1.364487429141 -1.262756309403 -0.077737597982 14.003074004430 C 5.637072507931 -1.513919270282 -0.027714822654 12.000000000000 C 4.398231410297 -3.460542575717 0.064439620297 12.000000000000 C 5.734573497143 -2.881447159772 0.055533431261 12.000000000000 H 6.461601720491 -0.804061640781 -0.053915078854 1.007825032230 H 6.651210178765 -3.457957946263 0.111092120383 1.007825032230 H 4.180214949611 -4.527473537881 0.126367211320 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04793 B = 0.00394 C = 0.00364 [cm^-1] Rotational constants: A = 1436.87110 B = 118.19607 C = 109.25531 [MHz] Nuclear repulsion = 1325.232839334361415 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682364 Total Blocks = 4992 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.033 GiB; user supplied 45.813 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46912 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.1558 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.082 [GiB]. Minimum eigenvalue in the overlap matrix is 4.2093223881E-04. Reciprocal condition number of the overlap matrix is 7.0150959703E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99943685320898 -8.56999e+02 8.72364e-05 @DF-RKS iter 1: -856.99881399877859 6.22854e-04 2.82241e-05 DIIS @DF-RKS iter 2: -856.97323301072902 2.55810e-02 4.35520e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99882477476649 -2.55918e-02 3.41446e-05 DIIS @DF-RKS iter 4: -856.99885246857230 -2.76938e-05 1.94359e-05 DIIS @DF-RKS iter 5: -856.99890590045572 -5.34319e-05 3.64884e-06 DIIS @DF-RKS iter 6: -856.99890629302786 -3.92572e-07 2.03215e-06 DIIS @DF-RKS iter 7: -856.99890661183360 -3.18806e-07 1.16841e-06 DIIS @DF-RKS iter 8: -856.99890680734632 -1.95513e-07 1.02397e-07 DIIS @DF-RKS iter 9: -856.99890680471196 2.63435e-09 1.62783e-07 DIIS @DF-RKS iter 10: -856.99890680743897 -2.72701e-09 6.71422e-08 DIIS @DF-RKS iter 11: -856.99890680812234 -6.83372e-10 9.66160e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000083324 ; deviation = 8.332e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135996 2A -14.381187 3A -14.341188 4A -14.337429 5A -10.297634 6A -10.274375 7A -10.256006 8A -10.235982 9A -10.222793 10A -10.219693 11A -10.219054 12A -10.210203 13A -10.209284 14A -10.202589 15A -10.186577 16A -10.184163 17A -10.177265 18A -10.170087 19A -10.164203 20A -10.158726 21A -1.046914 22A -0.992156 23A -0.939598 24A -0.904245 25A -0.883458 26A -0.850374 27A -0.788415 28A -0.766986 29A -0.750281 30A -0.739210 31A -0.693965 32A -0.679776 33A -0.645396 34A -0.635362 35A -0.604359 36A -0.591394 37A -0.570356 38A -0.564807 39A -0.541731 40A -0.537384 41A -0.513472 42A -0.498160 43A -0.494314 44A -0.479278 45A -0.474233 46A -0.455496 47A -0.447771 48A -0.440111 49A -0.438073 50A -0.434214 51A -0.430648 52A -0.407678 53A -0.401348 54A -0.387160 55A -0.384699 56A -0.369775 57A -0.368216 58A -0.361174 59A -0.351573 60A -0.334861 61A -0.331440 62A -0.319480 63A -0.296804 64A -0.279326 65A -0.269424 66A -0.249601 67A -0.238689 68A -0.215412 69A -0.153628 Virtual: 70A -0.139491 71A -0.036803 72A -0.026660 73A 0.024690 74A 0.030955 75A 0.055166 76A 0.058536 77A 0.070376 78A 0.080104 79A 0.086397 80A 0.088983 81A 0.097868 82A 0.101405 83A 0.107072 84A 0.117368 85A 0.119350 86A 0.134942 87A 0.145790 88A 0.149783 89A 0.160315 90A 0.165522 91A 0.168004 92A 0.198355 93A 0.203808 94A 0.221435 95A 0.235667 96A 0.249310 97A 0.252403 98A 0.270016 99A 0.280270 100A 0.286215 101A 0.296661 102A 0.306699 103A 0.319059 104A 0.321827 105A 0.346769 106A 0.371206 107A 0.381756 108A 0.387916 109A 0.391879 110A 0.404071 111A 0.412664 112A 0.416442 113A 0.424499 114A 0.430773 115A 0.441755 116A 0.454056 117A 0.460260 118A 0.471932 119A 0.472677 120A 0.477931 121A 0.482959 122A 0.483326 123A 0.488390 124A 0.495015 125A 0.501169 126A 0.505099 127A 0.510165 128A 0.510801 129A 0.513156 130A 0.519779 131A 0.523021 132A 0.539440 133A 0.541662 134A 0.549828 135A 0.550900 136A 0.562688 137A 0.565558 138A 0.584848 139A 0.587776 140A 0.595750 141A 0.598211 142A 0.606910 143A 0.613677 144A 0.618939 145A 0.621029 146A 0.631061 147A 0.643838 148A 0.652797 149A 0.661454 150A 0.676901 151A 0.680528 152A 0.683033 153A 0.693050 154A 0.698512 155A 0.703996 156A 0.704664 157A 0.717281 158A 0.721169 159A 0.723469 160A 0.735132 161A 0.759003 162A 0.770957 163A 0.804190 164A 0.812093 165A 0.814586 166A 0.833587 167A 0.835386 168A 0.847723 169A 0.858042 170A 0.865130 171A 0.877224 172A 0.882662 173A 0.890664 174A 0.897316 175A 0.912765 176A 0.916035 177A 0.922515 178A 0.927334 179A 0.944024 180A 0.955091 181A 0.961893 182A 0.964250 183A 0.990591 184A 0.994258 185A 1.000803 186A 1.010255 187A 1.016698 188A 1.019399 189A 1.030849 190A 1.032963 191A 1.037635 192A 1.040681 193A 1.049816 194A 1.052192 195A 1.058142 196A 1.065331 197A 1.074677 198A 1.103214 199A 1.108729 200A 1.115502 201A 1.129253 202A 1.152473 203A 1.157223 204A 1.169719 205A 1.182672 206A 1.183881 207A 1.192613 208A 1.201637 209A 1.229829 210A 1.244485 211A 1.250330 212A 1.290371 213A 1.297986 214A 1.313985 215A 1.323743 216A 1.347349 217A 1.363690 218A 1.380749 219A 1.390926 220A 1.401991 221A 1.417148 222A 1.422371 223A 1.436102 224A 1.442829 225A 1.450470 226A 1.471330 227A 1.473073 228A 1.495443 229A 1.498180 230A 1.508679 231A 1.512685 232A 1.524963 233A 1.527288 234A 1.538796 235A 1.545617 236A 1.552431 237A 1.557389 238A 1.559145 239A 1.573144 240A 1.589258 241A 1.597639 242A 1.612529 243A 1.613049 244A 1.623341 245A 1.631707 246A 1.634154 247A 1.637966 248A 1.662146 249A 1.674349 250A 1.680307 251A 1.683904 252A 1.687939 253A 1.689684 254A 1.693670 255A 1.700770 256A 1.705213 257A 1.737908 258A 1.742008 259A 1.745483 260A 1.746014 261A 1.773955 262A 1.781662 263A 1.784972 264A 1.794781 265A 1.801687 266A 1.805283 267A 1.818480 268A 1.821662 269A 1.829070 270A 1.851351 271A 1.870507 272A 1.872438 273A 1.879633 274A 1.883075 275A 1.900518 276A 1.905091 277A 1.928212 278A 1.938105 279A 1.959731 280A 1.972196 281A 2.012048 282A 2.024338 283A 2.037237 284A 2.047073 285A 2.056690 286A 2.060674 287A 2.069288 288A 2.080543 289A 2.092117 290A 2.104006 291A 2.123067 292A 2.134603 293A 2.137896 294A 2.149338 295A 2.156229 296A 2.170876 297A 2.178259 298A 2.194049 299A 2.206902 300A 2.219611 301A 2.246071 302A 2.248838 303A 2.256724 304A 2.278202 305A 2.284608 306A 2.330276 307A 2.367513 308A 2.382271 309A 2.396942 310A 2.420979 311A 2.437163 312A 2.441287 313A 2.451846 314A 2.463305 315A 2.468361 316A 2.482620 317A 2.494978 318A 2.505674 319A 2.506629 320A 2.531728 321A 2.545728 322A 2.602053 323A 2.612642 324A 2.625001 325A 2.662196 326A 2.683495 327A 2.705993 328A 2.711803 329A 2.766943 330A 2.805882 331A 2.811504 332A 2.824306 333A 2.865867 334A 2.931527 335A 2.960896 336A 2.999156 337A 3.008320 338A 3.042357 339A 3.215570 340A 3.261828 341A 3.288294 342A 3.347337 343A 3.394301 344A 3.504161 345A 3.544021 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99890680812234 => Energetics <= Nuclear Repulsion Energy = 1325.2328393343614152 One-Electron Energy = -3791.7971037205761604 Two-Electron Energy = 1707.4945202855174102 DFT Exchange-Correlation Energy = -97.9291627074249931 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9989068081223422 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 : 3.9193016 -2.3954162 1.5238853 Dipole Y : 0.1338133 -1.7333931 -1.5995799 Dipole Z : -0.2075624 0.1242291 -0.0833333 Magnitude : 2.2108430 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:26:20 2023 Module time: user time = 157.75 seconds = 2.63 minutes system time = 0.85 seconds = 0.01 minutes total time = 159 seconds = 2.65 minutes Total time: user time = 10447.50 seconds = 174.12 minutes system time = 66.04 seconds = 1.10 minutes total time = 10531 seconds = 175.52 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:26:20 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.215715477588 -0.091606657471 0.029237272942 12.000000000000 C -3.615281280374 0.005938892709 0.049638768293 12.000000000000 C -3.377348227483 2.467805362901 0.061813645964 12.000000000000 C -4.226189051199 1.266967141133 0.058662355031 12.000000000000 C -2.013074553842 2.307209308195 0.041880009698 12.000000000000 H -6.452331116662 1.072579682511 0.082871051657 1.007825032230 H -6.449256359159 3.750809893905 0.079950900891 1.007825032230 N -1.537010626207 -1.271906145057 0.056093727184 14.003074004430 N -1.462314016431 1.057190766530 0.015348461904 14.003074004430 H -3.933396998117 4.652033390335 0.080454272656 1.007825032230 C -5.558572187388 3.123713587299 0.078222466475 12.000000000000 H -1.296638663547 3.127278164091 0.043812554381 1.007825032230 H -4.204492941093 -0.916443401529 0.069069061061 1.007825032230 C -5.568673101867 1.706090163163 0.072667465876 12.000000000000 C -4.242025659876 3.607436702215 0.076850274787 12.000000000000 H -0.432985642617 0.980432167324 -0.047419467796 1.007825032230 H -2.059914237910 -2.114507436727 -0.134121993953 1.007825032230 H -0.508617845470 -1.293488945054 -0.032566654488 1.007825032230 C 2.045680438637 -0.037257225301 -0.120831760311 12.000000000000 C 3.520351143113 -0.000310558463 -0.129831090435 12.000000000000 C 3.475953116238 -2.428125696488 -0.012037777769 12.000000000000 C 4.214702293509 -1.170662812964 -0.067815974880 12.000000000000 C 2.058936456004 -2.381092234681 -0.032909312524 12.000000000000 H 1.483678382281 -3.311502656363 -0.011919472337 1.007825032230 H 3.993537527155 0.983482120748 -0.180403252306 1.007825032230 O 1.391490489324 1.020333502817 -0.151286452601 15.994914619570 N 1.364487429141 -1.262756309403 -0.077737597982 14.003074004430 C 5.637072507931 -1.513919270282 -0.027714822654 12.000000000000 C 4.398231410297 -3.460542575717 0.064439620297 12.000000000000 C 5.734573497143 -2.881447159772 0.055533431261 12.000000000000 H 6.461601720491 -0.804061640781 -0.053915078854 1.007825032230 H 6.651210178765 -3.457957946263 0.111092120383 1.007825032230 H 4.180214949611 -4.527473537881 0.126367211320 1.007825032230 Nuclear repulsion = 1325.232839334361415 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682364 Total Blocks = 4992 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.001602251038 0.001002966481 -0.000070681307 2 0.000188092288 0.001381442377 0.000049451658 3 -0.001303097000 -0.000166299337 0.000097425746 4 -0.000506835725 0.001493966296 0.000015922600 5 0.001027320039 0.001622094363 0.000152017691 6 0.000627536510 0.000899212668 0.000301291701 7 0.000950607475 -0.000566467585 -0.000307584358 8 0.001354750957 -0.001570971071 -0.000326850111 9 0.001671590313 -0.001880727636 -0.000212408325 10 -0.000027190323 0.000541535086 0.000063020679 11 -0.003403333461 -0.000260459021 -0.000213723549 12 -0.000674221404 -0.000921869144 0.000487716334 13 -0.000969823652 -0.001538592068 0.000140949334 14 -0.000241187370 -0.000790686310 0.000040608778 15 0.001834108633 -0.000667796324 0.000117337835 16 -0.001665695676 0.000153428261 -0.000865873210 17 0.000510479945 0.000381717446 -0.000128507536 18 -0.001322534328 -0.000088790861 0.000693802253 19 0.000462998308 -0.000827746858 0.000182970615 20 -0.000774717691 -0.000480114354 -0.000059785818 21 0.000641180961 -0.001096651833 -0.000026754437 22 -0.000715722507 0.000557897524 -0.000066792400 23 -0.000942893978 -0.003710285228 0.000040575705 24 0.001060856895 0.002395027658 -0.000689745146 25 0.000855273263 0.000398451910 -0.000336770297 26 -0.000553772143 0.001165324336 -0.000068235577 27 0.000123886739 0.002560481782 0.000536685858 28 -0.000025996776 -0.001206138690 0.000110135481 29 -0.004405983233 0.001065570333 -0.000001392343 30 0.007196545169 -0.000433905017 0.000094772244 31 0.000130416235 -0.000581423634 0.000012472593 32 -0.003285345235 0.001549571417 0.000028228811 33 0.000368599261 -0.000385735342 0.000191805968 *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:27:21 2023 Module time: user time = 60.85 seconds = 1.01 minutes system time = 0.57 seconds = 0.01 minutes total time = 61 seconds = 1.02 minutes Total time: user time = 10508.36 seconds = 175.14 minutes system time = 66.61 seconds = 1.11 minutes total time = 10592 seconds = 176.53 minutes ----------------------------------------- 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 -4.18709542 -0.17311149 0.05525044 6.000000 12.000000 -6.83189149 0.01122288 0.09380368 6.000000 12.000000 -6.38226318 4.66347627 0.11681086 6.000000 12.000000 -7.98633986 2.39422091 0.11085578 6.000000 12.000000 -3.80415958 4.35999371 0.07914175 1.000000 1.007825 -12.19313868 2.02688185 0.15660359 1.000000 1.007825 -12.18732823 7.08800345 0.15108531 7.000000 14.003074 -2.90452914 -2.40355427 0.10600178 7.000000 14.003074 -2.76337300 1.99780101 0.02900439 1.000000 1.007825 -7.43304307 8.79106903 0.15203654 6.000000 12.000000 -10.50417908 5.90296317 0.14781904 1.000000 1.007825 -2.45029196 5.90969925 0.08279373 1.000000 1.007825 -7.94534016 -1.73182704 0.13052161 6.000000 12.000000 -10.52326704 3.22404315 0.13732161 6.000000 12.000000 -8.01626671 6.81706738 0.14522597 1.000000 1.007825 -0.81822428 1.85274828 -0.08960981 1.000000 1.007825 -3.89267375 -3.99583995 -0.25345384 1.000000 1.007825 -0.96114843 -2.44433985 -0.06154206 6.000000 12.000000 3.86577577 -0.07040595 -0.22833893 6.000000 12.000000 6.65249953 -0.00058687 -0.24534520 6.000000 12.000000 6.56859941 -4.58849256 -0.02274810 6.000000 12.000000 7.96463304 -2.21223210 -0.12815362 6.000000 12.000000 3.89082601 -4.49961220 -0.06218959 1.000000 1.007825 2.80374580 -6.25783308 -0.02252454 1.000000 1.007825 7.54669220 1.85851186 -0.34091274 8.000000 15.994915 2.62953593 1.92815088 -0.28588996 7.000000 14.003074 2.57850754 -2.38626359 -0.14690277 6.000000 12.000000 10.65252319 -2.86089280 -0.05237342 6.000000 12.000000 8.31145280 -6.53947771 0.12177323 6.000000 12.000000 10.83677336 -5.44514598 0.10494298 1.000000 1.007825 12.21065758 -1.51945629 -0.10188473 1.000000 1.007825 12.56896564 -6.53459347 0.20993368 1.000000 1.007825 7.89946140 -8.55568503 0.23879942 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.187095 -2.215715 Y(1) = -0.173111 -0.091607 Z(1) = 0.055250 0.029237 X(2) = -6.831891 -3.615281 Y(2) = 0.011223 0.005939 Z(2) = 0.093804 0.049639 X(3) = -6.382263 -3.377348 Y(3) = 4.663476 2.467805 Z(3) = 0.116811 0.061814 X(4) = -7.986340 -4.226189 Y(4) = 2.394221 1.266967 Z(4) = 0.110856 0.058662 X(5) = -3.804160 -2.013075 Y(5) = 4.359994 2.307209 Z(5) = 0.079142 0.041880 X(6) = -12.193139 -6.452331 Y(6) = 2.026882 1.072580 Z(6) = 0.156604 0.082871 X(7) = -12.187328 -6.449256 Y(7) = 7.088003 3.750810 Z(7) = 0.151085 0.079951 X(8) = -2.904529 -1.537011 Y(8) = -2.403554 -1.271906 Z(8) = 0.106002 0.056094 X(9) = -2.763373 -1.462314 Y(9) = 1.997801 1.057191 Z(9) = 0.029004 0.015348 X(10) = -7.433043 -3.933397 Y(10) = 8.791069 4.652033 Z(10) = 0.152037 0.080454 X(11) = -10.504179 -5.558572 Y(11) = 5.902963 3.123714 Z(11) = 0.147819 0.078222 X(12) = -2.450292 -1.296639 Y(12) = 5.909699 3.127278 Z(12) = 0.082794 0.043813 X(13) = -7.945340 -4.204493 Y(13) = -1.731827 -0.916443 Z(13) = 0.130522 0.069069 X(14) = -10.523267 -5.568673 Y(14) = 3.224043 1.706090 Z(14) = 0.137322 0.072667 X(15) = -8.016267 -4.242026 Y(15) = 6.817067 3.607437 Z(15) = 0.145226 0.076850 X(16) = -0.818224 -0.432986 Y(16) = 1.852748 0.980432 Z(16) = -0.089610 -0.047419 X(17) = -3.892674 -2.059914 Y(17) = -3.995840 -2.114507 Z(17) = -0.253454 -0.134122 X(18) = -0.961148 -0.508618 Y(18) = -2.444340 -1.293489 Z(18) = -0.061542 -0.032567 X(19) = 3.865776 2.045680 Y(19) = -0.070406 -0.037257 Z(19) = -0.228339 -0.120832 X(20) = 6.652500 3.520351 Y(20) = -0.000587 -0.000311 Z(20) = -0.245345 -0.129831 X(21) = 6.568599 3.475953 Y(21) = -4.588493 -2.428126 Z(21) = -0.022748 -0.012038 X(22) = 7.964633 4.214702 Y(22) = -2.212232 -1.170663 Z(22) = -0.128154 -0.067816 X(23) = 3.890826 2.058936 Y(23) = -4.499612 -2.381092 Z(23) = -0.062190 -0.032909 X(24) = 2.803746 1.483678 Y(24) = -6.257833 -3.311503 Z(24) = -0.022525 -0.011919 X(25) = 7.546692 3.993538 Y(25) = 1.858512 0.983482 Z(25) = -0.340913 -0.180403 X(26) = 2.629536 1.391490 Y(26) = 1.928151 1.020334 Z(26) = -0.285890 -0.151286 X(27) = 2.578508 1.364487 Y(27) = -2.386264 -1.262756 Z(27) = -0.146903 -0.077738 X(28) = 10.652523 5.637073 Y(28) = -2.860893 -1.513919 Z(28) = -0.052373 -0.027715 X(29) = 8.311453 4.398231 Y(29) = -6.539478 -3.460543 Z(29) = 0.121773 0.064440 X(30) = 10.836773 5.734573 Y(30) = -5.445146 -2.881447 Z(30) = 0.104943 0.055533 X(31) = 12.210658 6.461602 Y(31) = -1.519456 -0.804062 Z(31) = -0.101885 -0.053915 X(32) = 12.568966 6.651210 Y(32) = -6.534593 -3.457958 Z(32) = 0.209934 0.111092 X(33) = 7.899461 4.180215 Y(33) = -8.555685 -4.527474 Z(33) = 0.238799 0.126367 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.21572 -0.01320 -0.00199 -2.21771 Y(1) -0.09161 -0.00826 0.00557 -0.08604 Z(1) 0.02924 0.00058 -0.00002 0.02922 X(2) -3.61528 -0.00155 -0.00252 -3.61780 Y(2) 0.00594 -0.01138 0.00479 0.01073 Z(2) 0.04964 -0.00041 0.00265 0.05229 X(3) -3.37735 0.01074 -0.00295 -3.38030 Y(3) 2.46781 0.00137 0.00615 2.47396 Z(3) 0.06181 -0.00080 -0.00248 0.05933 X(4) -4.22619 0.00418 -0.00029 -4.22648 Y(4) 1.26697 -0.01231 0.00671 1.27368 Z(4) 0.05866 -0.00013 0.00095 0.05961 X(5) -2.01307 -0.00846 -0.00215 -2.01523 Y(5) 2.30721 -0.01336 0.00471 2.31192 Z(5) 0.04188 -0.00125 -0.00103 0.04085 X(6) -6.45233 -0.00517 -0.00208 -6.45441 Y(6) 1.07258 -0.00741 0.00518 1.07776 Z(6) 0.08287 -0.00248 0.00438 0.08725 X(7) -6.44926 -0.00783 -0.00143 -6.45069 Y(7) 3.75081 0.00467 0.00486 3.75567 Z(7) 0.07995 0.00253 -0.00350 0.07645 X(8) -1.53701 -0.01116 -0.00328 -1.54029 Y(8) -1.27191 0.01294 0.00443 -1.26748 Z(8) 0.05609 0.00269 -0.00133 0.05476 X(9) -1.46231 -0.01377 -0.00205 -1.46437 Y(9) 1.05719 0.01549 0.00568 1.06287 Z(9) 0.01535 0.00175 0.00052 0.01587 X(10) -3.93340 0.00022 -0.00312 -3.93652 Y(10) 4.65203 -0.00446 0.00553 4.65756 Z(10) 0.08045 -0.00052 -0.00650 0.07396 X(11) -5.55857 0.02804 -0.00171 -5.56028 Y(11) 3.12371 0.00215 0.00696 3.13067 Z(11) 0.07822 0.00176 -0.00277 0.07545 X(12) -1.29664 0.00555 -0.00062 -1.29726 Y(12) 3.12728 0.00760 0.00490 3.13218 Z(12) 0.04381 -0.00402 -0.00144 0.04238 X(13) -4.20449 0.00799 -0.00107 -4.20557 Y(13) -0.91644 0.01268 0.00636 -0.91009 Z(13) 0.06907 -0.00116 0.00511 0.07418 X(14) -5.56867 0.00199 -0.00034 -5.56902 Y(14) 1.70609 0.00651 0.00441 1.71050 Z(14) 0.07267 -0.00033 0.00105 0.07372 X(15) -4.24203 -0.01511 -0.00204 -4.24407 Y(15) 3.60744 0.00550 0.00614 3.61358 Z(15) 0.07685 -0.00097 -0.00500 0.07185 X(16) -0.43299 0.01372 -0.00034 -0.43333 Y(16) 0.98043 -0.00126 0.00299 0.98342 Z(16) -0.04742 0.00713 0.00235 -0.04507 X(17) -2.05991 -0.00421 -0.00473 -2.06465 Y(17) -2.11451 -0.00314 0.00568 -2.10882 Z(17) -0.13412 0.00106 -0.01400 -0.14812 X(18) -0.50862 0.01090 -0.00287 -0.51149 Y(18) -1.29349 0.00073 0.00078 -1.29271 Z(18) -0.03257 -0.00572 -0.01092 -0.04349 X(19) 2.04568 -0.00381 -0.00375 2.04193 Y(19) -0.03726 0.00682 -0.01150 -0.04875 Z(19) -0.12083 -0.00151 0.00365 -0.11718 X(20) 3.52035 0.00638 -0.00393 3.51642 Y(20) -0.00031 0.00396 -0.00580 -0.00611 Z(20) -0.12983 0.00049 0.00221 -0.12762 X(21) 3.47595 -0.00528 0.00685 3.48280 Y(21) -2.42813 0.00904 -0.00327 -2.43140 Z(21) -0.01204 0.00022 -0.00071 -0.01275 X(22) 4.21470 0.00590 -0.00116 4.21354 Y(22) -1.17066 -0.00460 -0.00283 -1.17349 Z(22) -0.06782 0.00055 -0.00044 -0.06825 X(23) 2.05894 0.00777 0.00666 2.06559 Y(23) -2.38109 0.03057 -0.01195 -2.39304 Z(23) -0.03291 -0.00033 0.00137 -0.03154 X(24) 1.48368 -0.00874 0.00763 1.49130 Y(24) -3.31150 -0.01973 -0.01526 -3.32676 Z(24) -0.01192 0.00568 0.00493 -0.00699 X(25) 3.99354 -0.00705 -0.00970 3.98384 Y(25) 0.98348 -0.00328 -0.00369 0.97980 Z(25) -0.18040 0.00277 0.00478 -0.17562 X(26) 1.39149 0.00456 -0.00854 1.38295 Y(26) 1.02033 -0.00960 -0.01344 1.00689 Z(26) -0.15129 0.00056 0.00751 -0.14377 X(27) 1.36449 -0.00102 -0.00078 1.36370 Y(27) -1.26276 -0.02110 -0.01336 -1.27612 Z(27) -0.07774 -0.00442 0.00059 -0.07715 X(28) 5.63707 0.00021 0.00138 5.63845 Y(28) -1.51392 0.00994 0.00672 -1.50720 Z(28) -0.02771 -0.00091 -0.00243 -0.03014 X(29) 4.39823 0.03630 0.01329 4.41152 Y(29) -3.46054 -0.00878 -0.00144 -3.46199 Z(29) 0.06444 0.00001 -0.00204 0.06240 X(30) 5.73457 -0.05929 0.00649 5.74106 Y(30) -2.88145 0.00357 0.00518 -2.87627 Z(30) 0.05553 -0.00078 -0.00285 0.05268 X(31) 6.46160 -0.00107 -0.00239 6.45921 Y(31) -0.80406 0.00479 0.00958 -0.79448 Z(31) -0.05392 -0.00010 -0.00359 -0.05750 X(32) 6.65121 0.02707 0.01318 6.66439 Y(32) -3.45796 -0.01277 0.01051 -3.44745 Z(32) 0.11109 -0.00023 -0.00307 0.10802 X(33) 4.18021 -0.00304 0.01814 4.19835 Y(33) -4.52747 0.00318 -0.00352 -4.53099 Z(33) 0.12637 -0.00158 -0.00414 0.12223 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 40 -856.99890681 -1.60e-04 7.20e-03 1.34e-03 o 3.43e-02 1.13e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2177062287 -0.0860410665 0.0292205276 C -3.6178010989 0.0107311673 0.0522867416 C -3.3802974490 2.4739571477 0.0593341768 C -4.2264771964 1.2736753022 0.0596091279 C -2.0152285767 2.3119242541 0.0408505013 H -6.4544077533 1.0777580092 0.0872546153 H -6.4506881662 3.7556688818 0.0764495625 N -1.5402934296 -1.2674762535 0.0547641500 N -1.4643657950 1.0628696943 0.0158699559 H -3.9365196015 4.6575622414 0.0739573795 C -5.5602796296 3.1306692666 0.0754535847 H -1.2972627711 3.1321756278 0.0423769718 H -4.2055661124 -0.9100868982 0.0741807304 C -5.5690159109 1.7105032036 0.0737194959 C -4.2440673021 3.6135791935 0.0718543966 H -0.4333271547 0.9834174180 -0.0450680156 H -2.0646455130 -2.1088227253 -0.1481208403 H -0.5114927640 -1.2927112726 -0.0434883208 C 2.0419327594 -0.0487522969 -0.1171809023 C 3.5164194878 -0.0061109977 -0.1276194694 C 3.4828027507 -2.4313986890 -0.0127497568 C 4.2135386077 -1.1734927054 -0.0682526005 C 2.0655940527 -2.3930393924 -0.0315396827 H 1.4913040550 -3.3267592773 -0.0069854582 H 3.9838401384 0.9797966591 -0.1756206895 O 1.3829498820 1.0068941112 -0.1437744110 N 1.3637039333 -1.2761162119 -0.0771477576 C 5.6384507621 -1.5072010730 -0.0301416306 C 4.4115166071 -3.4619863571 0.0624040727 C 5.7410621844 -2.8762708024 0.0526807653 H 6.4592124220 -0.7944770243 -0.0575045451 H 6.6643909392 -3.4474522862 0.1080219678 H 4.1983546013 -4.5309900752 0.1222273898 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.217441156487 -0.086118099617 0.029232671214 C -3.617536026741 0.010654134207 0.052298885149 C -3.380032376785 2.473880114628 0.059346320401 C -4.226212124240 1.273598269062 0.059621271449 C -2.014963504487 2.311847220943 0.040862644925 H -6.454142681110 1.077680976134 0.087266758872 H -6.450423094055 3.755591848684 0.076461706052 N -1.540028357450 -1.267553286600 0.054776293534 N -1.464100722790 1.062792661146 0.015882099473 H -3.936254529290 4.657485208261 0.073969523049 C -5.560014557457 3.130592233506 0.075465728239 H -1.296997698929 3.132098594718 0.042389115361 H -4.205301040181 -0.910163931343 0.074192873954 C -5.568750838682 1.710426170476 0.073731639428 C -4.243802229937 3.613502160354 0.071866540175 H -0.433062082505 0.983340384868 -0.045055872016 H -2.064380440868 -2.108899758413 -0.148108696767 H -0.511227691874 -1.292788305670 -0.043476177240 C 2.042197831531 -0.048829330035 -0.117168758733 C 3.516684559979 -0.006188030857 -0.127607325804 C 3.483067822823 -2.431475722158 -0.012737613272 C 4.213803679896 -1.173569738461 -0.068240456965 C 2.065859124908 -2.393116425559 -0.031527539083 H 1.491569127142 -3.326836310390 -0.006973314588 H 3.984105210542 0.979719626035 -0.175608545892 O 1.383214954169 1.006817078131 -0.143762267465 N 1.363969005426 -1.276193245055 -0.077135614020 C 5.638715834304 -1.507278106157 -0.030129486973 C 4.411781679306 -3.462063390204 0.062416216287 C 5.741327256588 -2.876347835504 0.052692908909 H 6.459477494220 -0.794554057377 -0.057492401553 H 6.664656011406 -3.447529319301 0.108034111399 H 4.198619673491 -4.531067108348 0.122239533419 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:27:22 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.217441156487 -0.086118099617 0.029232671214 12.000000000000 C -3.617536026741 0.010654134207 0.052298885149 12.000000000000 C -3.380032376785 2.473880114628 0.059346320401 12.000000000000 C -4.226212124240 1.273598269062 0.059621271449 12.000000000000 C -2.014963504487 2.311847220943 0.040862644925 12.000000000000 H -6.454142681110 1.077680976134 0.087266758872 1.007825032230 H -6.450423094055 3.755591848684 0.076461706052 1.007825032230 N -1.540028357450 -1.267553286600 0.054776293534 14.003074004430 N -1.464100722790 1.062792661146 0.015882099473 14.003074004430 H -3.936254529290 4.657485208261 0.073969523049 1.007825032230 C -5.560014557457 3.130592233506 0.075465728239 12.000000000000 H -1.296997698929 3.132098594718 0.042389115361 1.007825032230 H -4.205301040181 -0.910163931343 0.074192873954 1.007825032230 C -5.568750838682 1.710426170476 0.073731639428 12.000000000000 C -4.243802229937 3.613502160354 0.071866540175 12.000000000000 H -0.433062082505 0.983340384868 -0.045055872016 1.007825032230 H -2.064380440868 -2.108899758413 -0.148108696767 1.007825032230 H -0.511227691874 -1.292788305670 -0.043476177240 1.007825032230 C 2.042197831531 -0.048829330035 -0.117168758733 12.000000000000 C 3.516684559979 -0.006188030857 -0.127607325804 12.000000000000 C 3.483067822823 -2.431475722158 -0.012737613272 12.000000000000 C 4.213803679896 -1.173569738461 -0.068240456965 12.000000000000 C 2.065859124908 -2.393116425559 -0.031527539083 12.000000000000 H 1.491569127142 -3.326836310390 -0.006973314588 1.007825032230 H 3.984105210542 0.979719626035 -0.175608545892 1.007825032230 O 1.383214954169 1.006817078131 -0.143762267465 15.994914619570 N 1.363969005426 -1.276193245055 -0.077135614020 14.003074004430 C 5.638715834304 -1.507278106157 -0.030129486973 12.000000000000 C 4.411781679306 -3.462063390204 0.062416216287 12.000000000000 C 5.741327256588 -2.876347835504 0.052692908909 12.000000000000 H 6.459477494220 -0.794554057377 -0.057492401553 1.007825032230 H 6.664656011406 -3.447529319301 0.108034111399 1.007825032230 H 4.198619673491 -4.531067108348 0.122239533419 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04807 B = 0.00394 C = 0.00364 [cm^-1] Rotational constants: A = 1441.00916 B = 117.98352 C = 109.09468 [MHz] Nuclear repulsion = 1324.950903281376895 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682349 Total Blocks = 5003 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.033 GiB; user supplied 45.815 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46914 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.1844 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.079 [GiB]. Minimum eigenvalue in the overlap matrix is 4.2191832299E-04. Reciprocal condition number of the overlap matrix is 7.0305939429E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99559916028852 -8.56996e+02 8.51732e-05 @DF-RKS iter 1: -856.99882772372030 -3.22856e-03 3.75795e-05 DIIS @DF-RKS iter 2: -856.98806934845641 1.07584e-02 2.67275e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99871155079416 -1.06422e-02 5.15766e-05 DIIS @DF-RKS iter 4: -856.99900246647314 -2.90916e-04 5.52082e-06 DIIS @DF-RKS iter 5: -856.99897799755809 2.44689e-05 1.36122e-05 DIIS @DF-RKS iter 6: -856.99899594586464 -1.79483e-05 7.70615e-06 DIIS @DF-RKS iter 7: -856.99900383986585 -7.89400e-06 2.40521e-06 DIIS @DF-RKS iter 8: -856.99900455540353 -7.15538e-07 5.19990e-07 DIIS @DF-RKS iter 9: -856.99900457666843 -2.12649e-08 1.54788e-07 DIIS @DF-RKS iter 10: -856.99900457295905 3.70937e-09 1.85800e-07 DIIS @DF-RKS iter 11: -856.99900457812953 -5.17048e-09 2.55333e-08 DIIS @DF-RKS iter 12: -856.99900457817830 -4.87717e-11 1.26296e-08 DIIS @DF-RKS iter 13: -856.99900457821036 -3.20597e-11 5.11932e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000090582 ; deviation = 9.058e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135653 2A -14.381250 3A -14.341366 4A -14.337139 5A -10.297318 6A -10.274392 7A -10.255976 8A -10.236327 9A -10.222841 10A -10.219482 11A -10.218712 12A -10.210165 13A -10.209279 14A -10.202442 15A -10.186631 16A -10.184156 17A -10.177406 18A -10.170158 19A -10.164373 20A -10.159016 21A -1.046309 22A -0.992109 23A -0.938673 24A -0.904014 25A -0.883399 26A -0.850648 27A -0.788592 28A -0.766950 29A -0.749778 30A -0.739039 31A -0.693757 32A -0.679877 33A -0.645070 34A -0.635629 35A -0.604126 36A -0.590909 37A -0.570285 38A -0.564688 39A -0.541566 40A -0.536953 41A -0.513695 42A -0.497996 43A -0.493776 44A -0.478917 45A -0.474130 46A -0.455406 47A -0.447686 48A -0.439726 49A -0.437451 50A -0.433996 51A -0.430674 52A -0.407013 53A -0.401884 54A -0.387042 55A -0.384762 56A -0.370247 57A -0.368460 58A -0.360723 59A -0.351721 60A -0.334141 61A -0.332094 62A -0.319518 63A -0.296574 64A -0.279489 65A -0.269249 66A -0.249668 67A -0.238086 68A -0.215286 69A -0.153852 Virtual: 70A -0.139745 71A -0.036675 72A -0.026793 73A 0.024767 74A 0.030754 75A 0.055238 76A 0.058415 77A 0.070244 78A 0.080054 79A 0.086454 80A 0.088751 81A 0.097443 82A 0.101336 83A 0.107120 84A 0.117363 85A 0.119095 86A 0.135002 87A 0.145710 88A 0.150064 89A 0.160703 90A 0.165724 91A 0.168169 92A 0.198261 93A 0.204172 94A 0.221197 95A 0.235818 96A 0.249137 97A 0.252424 98A 0.269572 99A 0.280314 100A 0.286350 101A 0.296730 102A 0.306949 103A 0.318805 104A 0.321741 105A 0.346871 106A 0.371008 107A 0.381443 108A 0.387730 109A 0.391875 110A 0.403904 111A 0.412742 112A 0.416115 113A 0.424568 114A 0.431100 115A 0.441557 116A 0.453985 117A 0.460440 118A 0.471846 119A 0.472940 120A 0.478249 121A 0.482954 122A 0.483298 123A 0.488839 124A 0.494716 125A 0.500985 126A 0.505030 127A 0.510132 128A 0.510829 129A 0.513183 130A 0.520035 131A 0.523305 132A 0.539517 133A 0.541316 134A 0.549702 135A 0.551231 136A 0.562385 137A 0.565492 138A 0.584614 139A 0.587721 140A 0.595651 141A 0.597972 142A 0.606529 143A 0.613800 144A 0.618670 145A 0.620366 146A 0.630163 147A 0.643795 148A 0.652664 149A 0.661667 150A 0.676714 151A 0.680842 152A 0.682835 153A 0.693051 154A 0.698339 155A 0.703638 156A 0.704360 157A 0.717277 158A 0.720724 159A 0.723203 160A 0.734612 161A 0.758680 162A 0.770534 163A 0.803236 164A 0.811533 165A 0.814028 166A 0.832920 167A 0.834916 168A 0.847807 169A 0.858037 170A 0.865111 171A 0.877026 172A 0.883395 173A 0.890734 174A 0.897445 175A 0.912710 176A 0.915475 177A 0.922414 178A 0.927515 179A 0.943695 180A 0.955559 181A 0.961817 182A 0.964564 183A 0.990536 184A 0.994082 185A 1.000965 186A 1.009950 187A 1.016615 188A 1.019226 189A 1.030277 190A 1.032481 191A 1.037442 192A 1.040890 193A 1.049871 194A 1.051930 195A 1.058382 196A 1.065270 197A 1.072076 198A 1.102892 199A 1.109074 200A 1.116299 201A 1.129190 202A 1.152439 203A 1.156439 204A 1.169683 205A 1.181992 206A 1.183654 207A 1.192066 208A 1.202465 209A 1.230025 210A 1.245096 211A 1.250160 212A 1.290761 213A 1.298149 214A 1.314615 215A 1.323853 216A 1.347259 217A 1.363455 218A 1.380647 219A 1.391308 220A 1.403098 221A 1.417092 222A 1.422579 223A 1.436449 224A 1.442839 225A 1.450773 226A 1.471302 227A 1.473696 228A 1.495267 229A 1.498198 230A 1.507958 231A 1.513195 232A 1.524972 233A 1.527673 234A 1.538468 235A 1.545506 236A 1.552701 237A 1.557531 238A 1.558871 239A 1.573719 240A 1.588695 241A 1.596640 242A 1.612380 243A 1.613611 244A 1.623352 245A 1.630761 246A 1.633963 247A 1.638222 248A 1.661855 249A 1.674082 250A 1.679482 251A 1.683912 252A 1.688079 253A 1.690343 254A 1.693766 255A 1.701359 256A 1.705615 257A 1.737228 258A 1.742453 259A 1.745354 260A 1.746184 261A 1.775098 262A 1.781514 263A 1.784802 264A 1.794963 265A 1.801595 266A 1.805462 267A 1.818316 268A 1.821202 269A 1.828985 270A 1.850157 271A 1.869362 272A 1.872409 273A 1.879180 274A 1.883409 275A 1.900650 276A 1.905490 277A 1.928203 278A 1.936667 279A 1.959004 280A 1.971238 281A 2.011745 282A 2.025036 283A 2.037057 284A 2.047440 285A 2.057154 286A 2.060514 287A 2.069010 288A 2.081038 289A 2.091527 290A 2.103261 291A 2.122661 292A 2.133302 293A 2.135340 294A 2.147423 295A 2.154269 296A 2.170214 297A 2.176541 298A 2.193329 299A 2.205619 300A 2.219376 301A 2.245056 302A 2.248692 303A 2.256716 304A 2.278660 305A 2.285695 306A 2.330084 307A 2.368593 308A 2.381657 309A 2.397008 310A 2.420578 311A 2.437258 312A 2.439475 313A 2.451073 314A 2.463849 315A 2.467166 316A 2.483935 317A 2.494895 318A 2.504395 319A 2.506913 320A 2.531793 321A 2.545459 322A 2.602329 323A 2.612720 324A 2.624346 325A 2.661968 326A 2.682707 327A 2.706374 328A 2.711872 329A 2.766332 330A 2.804304 331A 2.810043 332A 2.822083 333A 2.865584 334A 2.930759 335A 2.961025 336A 2.996016 337A 3.008660 338A 3.041614 339A 3.214580 340A 3.261968 341A 3.286491 342A 3.345596 343A 3.392755 344A 3.504358 345A 3.543568 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99900457821036 => Energetics <= Nuclear Repulsion Energy = 1324.9509032813768954 One-Electron Energy = -3791.2493715626715129 Two-Electron Energy = 1707.2256586426485683 DFT Exchange-Correlation Energy = -97.9261949395640841 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9990045782103607 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 : 3.8972260 -2.3822885 1.5149375 Dipole Y : 0.1229716 -1.7026071 -1.5796354 Dipole Z : -0.1952240 0.1004234 -0.0948006 Magnitude : 2.1907238 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:30:20 2023 Module time: user time = 177.38 seconds = 2.96 minutes system time = 1.03 seconds = 0.02 minutes total time = 178 seconds = 2.97 minutes Total time: user time = 10685.99 seconds = 178.10 minutes system time = 67.64 seconds = 1.13 minutes total time = 10771 seconds = 179.52 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:30:20 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.217441156487 -0.086118099617 0.029232671214 12.000000000000 C -3.617536026741 0.010654134207 0.052298885149 12.000000000000 C -3.380032376785 2.473880114628 0.059346320401 12.000000000000 C -4.226212124240 1.273598269062 0.059621271449 12.000000000000 C -2.014963504487 2.311847220943 0.040862644925 12.000000000000 H -6.454142681110 1.077680976134 0.087266758872 1.007825032230 H -6.450423094055 3.755591848684 0.076461706052 1.007825032230 N -1.540028357450 -1.267553286600 0.054776293534 14.003074004430 N -1.464100722790 1.062792661146 0.015882099473 14.003074004430 H -3.936254529290 4.657485208261 0.073969523049 1.007825032230 C -5.560014557457 3.130592233506 0.075465728239 12.000000000000 H -1.296997698929 3.132098594718 0.042389115361 1.007825032230 H -4.205301040181 -0.910163931343 0.074192873954 1.007825032230 C -5.568750838682 1.710426170476 0.073731639428 12.000000000000 C -4.243802229937 3.613502160354 0.071866540175 12.000000000000 H -0.433062082505 0.983340384868 -0.045055872016 1.007825032230 H -2.064380440868 -2.108899758413 -0.148108696767 1.007825032230 H -0.511227691874 -1.292788305670 -0.043476177240 1.007825032230 C 2.042197831531 -0.048829330035 -0.117168758733 12.000000000000 C 3.516684559979 -0.006188030857 -0.127607325804 12.000000000000 C 3.483067822823 -2.431475722158 -0.012737613272 12.000000000000 C 4.213803679896 -1.173569738461 -0.068240456965 12.000000000000 C 2.065859124908 -2.393116425559 -0.031527539083 12.000000000000 H 1.491569127142 -3.326836310390 -0.006973314588 1.007825032230 H 3.984105210542 0.979719626035 -0.175608545892 1.007825032230 O 1.383214954169 1.006817078131 -0.143762267465 15.994914619570 N 1.363969005426 -1.276193245055 -0.077135614020 14.003074004430 C 5.638715834304 -1.507278106157 -0.030129486973 12.000000000000 C 4.411781679306 -3.462063390204 0.062416216287 12.000000000000 C 5.741327256588 -2.876347835504 0.052692908909 12.000000000000 H 6.459477494220 -0.794554057377 -0.057492401553 1.007825032230 H 6.664656011406 -3.447529319301 0.108034111399 1.007825032230 H 4.198619673491 -4.531067108348 0.122239533419 1.007825032230 Nuclear repulsion = 1324.950903281376895 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682349 Total Blocks = 5003 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002120669584 0.001415882017 -0.000127261240 2 -0.001380935523 -0.000657490147 0.000172352788 3 -0.003433118592 -0.000053385730 0.000066180812 4 0.000461605714 0.003091413968 0.000021396229 5 0.000999334227 0.000199513603 0.000166431740 6 -0.000069600021 0.000665823196 0.000350092937 7 0.001693155250 -0.001176860755 -0.000302532477 8 0.001119012653 0.000017742567 0.000203415810 9 0.000703512220 -0.000916824852 -0.000093476130 10 -0.000350267604 -0.000013607927 0.000102931461 11 -0.003871012211 0.002353565023 -0.000227549966 12 -0.000081175855 -0.000445218665 0.000476946524 13 -0.000151178319 -0.000555505740 0.000165790744 14 0.001051522213 -0.002675212916 -0.000009017860 15 0.002179628668 -0.000558486856 0.000035129315 16 -0.000657376295 -0.000047065901 -0.000921116019 17 -0.000268109821 -0.001146838085 -0.000532516146 18 -0.000494555621 -0.000273924317 0.000307633018 19 0.001682372446 -0.000954202998 0.000318007341 20 0.000833383217 -0.001292137684 -0.000125278929 21 0.001388305866 0.002272201489 -0.000271582754 22 -0.002917661095 -0.000470561444 0.000012699202 23 0.001240678712 -0.004534666343 0.000111664794 24 -0.000115267558 0.001110019200 -0.000488903636 25 0.000471726770 0.000097090608 -0.000262848203 26 -0.001300508115 0.001298404929 0.000019017304 27 -0.001844319886 0.004164556091 0.000364249182 28 0.000904291170 0.001057071060 -0.000022938991 29 -0.001934262153 0.000550712520 0.000113928454 30 0.003362271197 -0.001093948883 0.000049147041 31 -0.000268967420 -0.001006664448 -0.000014691159 32 -0.001555657526 0.000660102451 0.000177456624 33 0.000274315454 -0.001095596115 0.000150566812 *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:31:20 2023 Module time: user time = 59.23 seconds = 0.99 minutes system time = 0.52 seconds = 0.01 minutes total time = 60 seconds = 1.00 minutes Total time: user time = 10745.22 seconds = 179.09 minutes system time = 68.16 seconds = 1.14 minutes total time = 10831 seconds = 180.52 minutes ----------------------------------------- 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 -4.19035649 -0.16273962 0.05524174 6.000000 12.000000 -6.83615234 0.02013340 0.09883057 6.000000 12.000000 -6.38733549 4.67495588 0.11214829 6.000000 12.000000 -7.98638346 2.40675192 0.11266787 6.000000 12.000000 -3.80772918 4.36875809 0.07721921 1.000000 1.007825 -12.19656204 2.03652190 0.16491027 1.000000 1.007825 -12.18953304 7.09704003 0.14449168 7.000000 14.003074 -2.91023182 -2.39532856 0.10351219 7.000000 14.003074 -2.76674939 2.00838706 0.03001282 1.000000 1.007825 -7.43844302 8.80137148 0.13978214 6.000000 12.000000 -10.50690477 5.91596193 0.14260956 1.000000 1.007825 -2.45097044 5.91880854 0.08010382 1.000000 1.007825 -7.94686724 -1.71996056 0.14020421 6.000000 12.000000 -10.52341395 3.23223702 0.13933261 6.000000 12.000000 -8.01962395 6.82852944 0.13580808 1.000000 1.007825 -0.81836873 1.85824402 -0.08514326 1.000000 1.007825 -3.90111365 -3.98524297 -0.27988487 1.000000 1.007825 -0.96608033 -2.44301584 -0.08215807 6.000000 12.000000 3.85919460 -0.09227406 -0.22141686 6.000000 12.000000 6.64557069 -0.01169368 -0.24114290 6.000000 12.000000 6.58204426 -4.59482320 -0.02407060 6.000000 12.000000 7.96293490 -2.21772539 -0.12895577 6.000000 12.000000 3.90390796 -4.52233463 -0.05957841 1.000000 1.007825 2.81865715 -6.28680949 -0.01317765 1.000000 1.007825 7.52886770 1.85140177 -0.33185206 8.000000 15.994915 2.61389744 1.90260854 -0.27167131 7.000000 14.003074 2.57752786 -2.41165572 -0.14576519 6.000000 12.000000 10.65562863 -2.84834282 -0.05693648 6.000000 12.000000 8.33705910 -6.54235164 0.11794955 6.000000 12.000000 10.84953611 -5.43550965 0.09957517 1.000000 1.007825 12.20664338 -1.50148956 -0.10864489 1.000000 1.007825 12.59437458 -6.51488622 0.20415488 1.000000 1.007825 7.93424129 -8.56247589 0.23099924 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.190356 -2.217441 Y(1) = -0.162740 -0.086118 Z(1) = 0.055242 0.029233 X(2) = -6.836152 -3.617536 Y(2) = 0.020133 0.010654 Z(2) = 0.098831 0.052299 X(3) = -6.387335 -3.380032 Y(3) = 4.674956 2.473880 Z(3) = 0.112148 0.059346 X(4) = -7.986383 -4.226212 Y(4) = 2.406752 1.273598 Z(4) = 0.112668 0.059621 X(5) = -3.807729 -2.014964 Y(5) = 4.368758 2.311847 Z(5) = 0.077219 0.040863 X(6) = -12.196562 -6.454143 Y(6) = 2.036522 1.077681 Z(6) = 0.164910 0.087267 X(7) = -12.189533 -6.450423 Y(7) = 7.097040 3.755592 Z(7) = 0.144492 0.076462 X(8) = -2.910232 -1.540028 Y(8) = -2.395329 -1.267553 Z(8) = 0.103512 0.054776 X(9) = -2.766749 -1.464101 Y(9) = 2.008387 1.062793 Z(9) = 0.030013 0.015882 X(10) = -7.438443 -3.936255 Y(10) = 8.801371 4.657485 Z(10) = 0.139782 0.073970 X(11) = -10.506905 -5.560015 Y(11) = 5.915962 3.130592 Z(11) = 0.142610 0.075466 X(12) = -2.450970 -1.296998 Y(12) = 5.918809 3.132099 Z(12) = 0.080104 0.042389 X(13) = -7.946867 -4.205301 Y(13) = -1.719961 -0.910164 Z(13) = 0.140204 0.074193 X(14) = -10.523414 -5.568751 Y(14) = 3.232237 1.710426 Z(14) = 0.139333 0.073732 X(15) = -8.019624 -4.243802 Y(15) = 6.828529 3.613502 Z(15) = 0.135808 0.071867 X(16) = -0.818369 -0.433062 Y(16) = 1.858244 0.983340 Z(16) = -0.085143 -0.045056 X(17) = -3.901114 -2.064380 Y(17) = -3.985243 -2.108900 Z(17) = -0.279885 -0.148109 X(18) = -0.966080 -0.511228 Y(18) = -2.443016 -1.292788 Z(18) = -0.082158 -0.043476 X(19) = 3.859195 2.042198 Y(19) = -0.092274 -0.048829 Z(19) = -0.221417 -0.117169 X(20) = 6.645571 3.516685 Y(20) = -0.011694 -0.006188 Z(20) = -0.241143 -0.127607 X(21) = 6.582044 3.483068 Y(21) = -4.594823 -2.431476 Z(21) = -0.024071 -0.012738 X(22) = 7.962935 4.213804 Y(22) = -2.217725 -1.173570 Z(22) = -0.128956 -0.068240 X(23) = 3.903908 2.065859 Y(23) = -4.522335 -2.393116 Z(23) = -0.059578 -0.031528 X(24) = 2.818657 1.491569 Y(24) = -6.286809 -3.326836 Z(24) = -0.013178 -0.006973 X(25) = 7.528868 3.984105 Y(25) = 1.851402 0.979720 Z(25) = -0.331852 -0.175609 X(26) = 2.613897 1.383215 Y(26) = 1.902609 1.006817 Z(26) = -0.271671 -0.143762 X(27) = 2.577528 1.363969 Y(27) = -2.411656 -1.276193 Z(27) = -0.145765 -0.077136 X(28) = 10.655629 5.638716 Y(28) = -2.848343 -1.507278 Z(28) = -0.056936 -0.030129 X(29) = 8.337059 4.411782 Y(29) = -6.542352 -3.462063 Z(29) = 0.117950 0.062416 X(30) = 10.849536 5.741327 Y(30) = -5.435510 -2.876348 Z(30) = 0.099575 0.052693 X(31) = 12.206643 6.459477 Y(31) = -1.501490 -0.794554 Z(31) = -0.108645 -0.057492 X(32) = 12.594375 6.664656 Y(32) = -6.514886 -3.447529 Z(32) = 0.204155 0.108034 X(33) = 7.934241 4.198620 Y(33) = -8.562476 -4.531067 Z(33) = 0.230999 0.122240 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.21744 -0.01747 -0.00376 -2.22120 Y(1) -0.08612 -0.01167 0.00469 -0.08143 Z(1) 0.02923 0.00105 0.00050 0.02973 X(2) -3.61754 0.01138 0.00046 -3.61708 Y(2) 0.01065 0.00542 0.00704 0.01769 Z(2) 0.05230 -0.00142 0.00211 0.05441 X(3) -3.38003 0.02828 -0.00019 -3.38023 Y(3) 2.47388 0.00044 0.00349 2.47737 Z(3) 0.05935 -0.00055 -0.00269 0.05665 X(4) -4.22621 -0.00380 0.00017 -4.22604 Y(4) 1.27360 -0.02547 0.00325 1.27685 Z(4) 0.05962 -0.00018 0.00081 0.06043 X(5) -2.01496 -0.00823 -0.00186 -2.01682 Y(5) 2.31185 -0.00164 0.00776 2.31961 Z(5) 0.04086 -0.00137 -0.00164 0.03922 X(6) -6.45414 0.00057 -0.00164 -6.45578 Y(6) 1.07768 -0.00549 0.00304 1.08072 Z(6) 0.08727 -0.00288 0.00297 0.09024 X(7) -6.45042 -0.01395 -0.00316 -6.45358 Y(7) 3.75559 0.00970 0.00578 3.76138 Z(7) 0.07646 0.00249 -0.00180 0.07466 X(8) -1.54003 -0.00922 -0.00308 -1.54311 Y(8) -1.26755 -0.00015 0.00485 -1.26270 Z(8) 0.05478 -0.00168 -0.00135 0.05343 X(9) -1.46410 -0.00580 -0.00254 -1.46665 Y(9) 1.06279 0.00755 0.00235 1.06514 Z(9) 0.01588 0.00077 0.00123 0.01711 X(10) -3.93625 0.00289 -0.00194 -3.93819 Y(10) 4.65749 0.00011 0.00651 4.66400 Z(10) 0.07397 -0.00085 -0.00605 0.06792 X(11) -5.56001 0.03189 0.00299 -5.55703 Y(11) 3.13059 -0.01939 0.00479 3.13539 Z(11) 0.07547 0.00187 -0.00162 0.07385 X(12) -1.29700 0.00067 -0.00010 -1.29709 Y(12) 3.13210 0.00367 0.00520 3.13730 Z(12) 0.04239 -0.00393 -0.00324 0.03915 X(13) -4.20530 0.00125 -0.00069 -4.20599 Y(13) -0.91016 0.00458 0.00575 -0.90441 Z(13) 0.07419 -0.00137 0.00411 0.07831 X(14) -5.56875 -0.00866 0.00006 -5.56869 Y(14) 1.71043 0.02204 0.00673 1.71715 Z(14) 0.07373 0.00007 0.00056 0.07429 X(15) -4.24380 -0.01796 -0.00237 -4.24618 Y(15) 3.61350 0.00460 0.00503 3.61853 Z(15) 0.07187 -0.00029 -0.00513 0.06674 X(16) -0.43306 0.00542 0.00135 -0.43172 Y(16) 0.98334 0.00039 0.00319 0.98653 Z(16) -0.04506 0.00759 0.00578 -0.03928 X(17) -2.06438 0.00221 -0.00393 -2.06831 Y(17) -2.10890 0.00945 0.00724 -2.10166 Z(17) -0.14811 0.00439 -0.01100 -0.15911 X(18) -0.51123 0.00407 -0.00208 -0.51331 Y(18) -1.29279 0.00226 0.00123 -1.29156 Z(18) -0.04348 -0.00253 -0.01278 -0.05626 X(19) 2.04220 -0.01386 -0.00465 2.03754 Y(19) -0.04883 0.00786 -0.01206 -0.06088 Z(19) -0.11717 -0.00262 0.00267 -0.11450 X(20) 3.51668 -0.00687 -0.00536 3.51132 Y(20) -0.00619 0.01065 -0.00546 -0.01165 Z(20) -0.12761 0.00103 0.00261 -0.12499 X(21) 3.48307 -0.01144 0.00638 3.48945 Y(21) -2.43148 -0.01872 -0.00387 -2.43534 Z(21) -0.01274 0.00224 -0.00012 -0.01286 X(22) 4.21380 0.02404 0.00177 4.21557 Y(22) -1.17357 0.00388 -0.00132 -1.17489 Z(22) -0.06824 -0.00010 -0.00083 -0.06907 X(23) 2.06586 -0.01022 0.00514 2.07100 Y(23) -2.39312 0.03736 -0.01074 -2.40386 Z(23) -0.03153 -0.00092 0.00211 -0.02942 X(24) 1.49157 0.00095 0.00869 1.50026 Y(24) -3.32684 -0.00915 -0.01536 -3.34220 Z(24) -0.00697 0.00403 0.00716 0.00018 X(25) 3.98411 -0.00389 -0.01010 3.97401 Y(25) 0.97972 -0.00080 -0.00245 0.97727 Z(25) -0.17561 0.00217 0.00575 -0.16986 X(26) 1.38321 0.01071 -0.00728 1.37593 Y(26) 1.00682 -0.01070 -0.01441 0.99241 Z(26) -0.14376 -0.00016 0.00734 -0.13643 X(27) 1.36397 0.01519 -0.00088 1.36309 Y(27) -1.27619 -0.03431 -0.01537 -1.29156 Z(27) -0.07714 -0.00300 -0.00167 -0.07881 X(28) 5.63872 -0.00745 -0.00064 5.63808 Y(28) -1.50728 -0.00871 0.00406 -1.50322 Z(28) -0.03013 0.00019 -0.00215 -0.03228 X(29) 4.41178 0.01594 0.01166 4.42345 Y(29) -3.46206 -0.00454 -0.00235 -3.46441 Z(29) 0.06242 -0.00094 -0.00281 0.05961 X(30) 5.74133 -0.02770 0.00886 5.75018 Y(30) -2.87635 0.00901 0.00386 -2.87249 Z(30) 0.05269 -0.00040 -0.00186 0.05083 X(31) 6.45948 0.00222 -0.00166 6.45782 Y(31) -0.79455 0.00829 0.01178 -0.78278 Z(31) -0.05749 0.00012 -0.00340 -0.06089 X(32) 6.66466 0.01282 0.01179 6.67645 Y(32) -3.44753 -0.00544 0.01178 -3.43575 Z(32) 0.10803 -0.00146 -0.00367 0.10436 X(33) 4.19862 -0.00226 0.01717 4.21579 Y(33) -4.53107 0.00903 -0.00222 -4.53329 Z(33) 0.12224 -0.00124 -0.00449 0.11775 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 41 -856.99900458 -9.78e-05 4.53e-03 1.32e-03 o 3.25e-02 1.13e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2211973087 -0.0814278174 0.0297282897 C -3.6170803932 0.0176915701 0.0544060267 C -3.3802259389 2.4773687808 0.0566536209 C -4.2260445798 1.2768532101 0.0604344853 C -2.0168189729 2.3196081224 0.0392220227 H -6.4557798878 1.0807173889 0.0902413659 H -6.4535782021 3.7613761826 0.0746584155 N -1.5431092442 -1.2627023920 0.0534258423 N -1.4666453870 1.0651404247 0.0171103871 H -3.9381915238 4.6639964512 0.0679169947 C -5.5570276505 3.1353860294 0.0738459980 H -1.2970946509 3.1372960283 0.0391459370 H -4.2059894154 -0.9044114149 0.0783070100 C -5.5686916249 1.7171511756 0.0742912574 C -4.2461768716 3.6185338861 0.0667405099 H -0.4317169104 0.9865262817 -0.0392804340 H -2.0683124360 -2.1016604646 -0.1591131544 H -0.5133123817 -1.2915585094 -0.0562610665 C 2.0375444667 -0.0608849593 -0.1145003435 C 3.5113243825 -0.0116495949 -0.1249948415 C 3.4894518832 -2.4353436073 -0.0128591761 C 4.2155722638 -1.1748867857 -0.0690742667 C 2.0710001361 -2.4038588207 -0.0294209122 H 1.5002617536 -3.3421967054 0.0001826616 H 3.9740076693 0.9772730910 -0.1698618119 O 1.3759300643 0.9924092800 -0.1364271342 N 1.3630890452 -1.2915632528 -0.0788103992 C 5.6380752238 -1.5032161850 -0.0322799544 C 4.4234459667 -3.4644113894 0.0596078342 C 5.7501828966 -2.8724896739 0.0508302071 H 6.4578170980 -0.7827788922 -0.0608945550 H 6.6764468898 -3.4357505681 0.1043603817 H 4.2157933043 -4.5332862487 0.1177520950 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.221311288951 -0.080955906656 0.029798980919 C -3.617194373421 0.018163480874 0.054476717908 C -3.380339919082 2.477840691557 0.056724312080 C -4.226158559985 1.277325120813 0.060505176491 C -2.016932953101 2.320080033164 0.039292713909 H -6.455893868020 1.081189299675 0.090312057106 H -6.453692182344 3.761848093284 0.074729106658 N -1.543223224412 -1.262230481281 0.053496533442 N -1.466759367165 1.065612335474 0.017181078254 H -3.938305503995 4.664468361983 0.067987685914 C -5.557141630674 3.135857940138 0.073916689174 H -1.297208631141 3.137767939061 0.039216628139 H -4.206103395649 -0.903939504121 0.078377701191 C -5.568805605146 1.717623086352 0.074361948556 C -4.246290851803 3.619005796873 0.066811201092 H -0.431830890585 0.986998192426 -0.039209742782 H -2.068426416239 -2.101188553841 -0.159042463208 H -0.513426361876 -1.291086598703 -0.056190375339 C 2.037430486478 -0.060413048595 -0.114429652348 C 3.511210402315 -0.011177684208 -0.124924150347 C 3.489337902958 -2.434871696519 -0.012788484903 C 4.215458283624 -1.174414874925 -0.069003575532 C 2.070886155926 -2.403386909974 -0.029350220998 H 1.500147773436 -3.341724794639 0.000253352759 H 3.973893689144 0.977745001738 -0.169791120764 O 1.375816084122 0.992881190705 -0.136356443017 N 1.362975064990 -1.291091342101 -0.078739708030 C 5.637961243571 -1.502744274260 -0.032209263177 C 4.423331986445 -3.463939478625 0.059678525384 C 5.750068916367 -2.872017763117 0.050900898279 H 6.457703117837 -0.782306981484 -0.060823863802 H 6.676332909571 -3.435278657352 0.104431072910 H 4.215679324076 -4.532814337960 0.117822786172 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:31:20 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.221311288951 -0.080955906656 0.029798980919 12.000000000000 C -3.617194373421 0.018163480874 0.054476717908 12.000000000000 C -3.380339919082 2.477840691557 0.056724312080 12.000000000000 C -4.226158559985 1.277325120813 0.060505176491 12.000000000000 C -2.016932953101 2.320080033164 0.039292713909 12.000000000000 H -6.455893868020 1.081189299675 0.090312057106 1.007825032230 H -6.453692182344 3.761848093284 0.074729106658 1.007825032230 N -1.543223224412 -1.262230481281 0.053496533442 14.003074004430 N -1.466759367165 1.065612335474 0.017181078254 14.003074004430 H -3.938305503995 4.664468361983 0.067987685914 1.007825032230 C -5.557141630674 3.135857940138 0.073916689174 12.000000000000 H -1.297208631141 3.137767939061 0.039216628139 1.007825032230 H -4.206103395649 -0.903939504121 0.078377701191 1.007825032230 C -5.568805605146 1.717623086352 0.074361948556 12.000000000000 C -4.246290851803 3.619005796873 0.066811201092 12.000000000000 H -0.431830890585 0.986998192426 -0.039209742782 1.007825032230 H -2.068426416239 -2.101188553841 -0.159042463208 1.007825032230 H -0.513426361876 -1.291086598703 -0.056190375339 1.007825032230 C 2.037430486478 -0.060413048595 -0.114429652348 12.000000000000 C 3.511210402315 -0.011177684208 -0.124924150347 12.000000000000 C 3.489337902958 -2.434871696519 -0.012788484903 12.000000000000 C 4.215458283624 -1.174414874925 -0.069003575532 12.000000000000 C 2.070886155926 -2.403386909974 -0.029350220998 12.000000000000 H 1.500147773436 -3.341724794639 0.000253352759 1.007825032230 H 3.973893689144 0.977745001738 -0.169791120764 1.007825032230 O 1.375816084122 0.992881190705 -0.136356443017 15.994914619570 N 1.362975064990 -1.291091342101 -0.078739708030 14.003074004430 C 5.637961243571 -1.502744274260 -0.032209263177 12.000000000000 C 4.423331986445 -3.463939478625 0.059678525384 12.000000000000 C 5.750068916367 -2.872017763117 0.050900898279 12.000000000000 H 6.457703117837 -0.782306981484 -0.060823863802 1.007825032230 H 6.676332909571 -3.435278657352 0.104431072910 1.007825032230 H 4.215679324076 -4.532814337960 0.117822786172 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04822 B = 0.00393 C = 0.00363 [cm^-1] Rotational constants: A = 1445.46536 B = 117.80405 C = 108.96431 [MHz] Nuclear repulsion = 1324.855999099462906 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682383 Total Blocks = 4996 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.032 GiB; user supplied 45.815 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46914 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.2096 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.079 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1751435395E-04. Reciprocal condition number of the overlap matrix is 6.9532336066E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99662840968870 -8.56997e+02 1.09277e-04 @DF-RKS iter 1: -856.99894720254031 -2.31879e-03 3.34486e-05 DIIS @DF-RKS iter 2: -856.99449618225003 4.45102e-03 1.78976e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99526926615488 -7.73084e-04 1.64102e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99893837721174 -3.66911e-03 2.59391e-05 DIIS @DF-RKS iter 5: -856.99899912184685 -6.07446e-05 1.52886e-05 DIIS @DF-RKS iter 6: -856.99902585449331 -2.67326e-05 5.91220e-06 DIIS @DF-RKS iter 7: -856.99903039531932 -4.54083e-06 2.04430e-06 DIIS @DF-RKS iter 8: -856.99903095983871 -5.64519e-07 4.07258e-07 DIIS @DF-RKS iter 9: -856.99903098056893 -2.07302e-08 6.34971e-08 DIIS @DF-RKS iter 10: -856.99903098010600 4.62933e-10 7.94152e-08 DIIS @DF-RKS iter 11: -856.99903098084872 -7.42716e-10 3.15149e-08 DIIS @DF-RKS iter 12: -856.99903098100754 -1.58821e-10 6.33332e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000075489 ; deviation = 7.549e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135928 2A -14.380530 3A -14.341042 4A -14.337114 5A -10.297507 6A -10.273874 7A -10.256067 8A -10.236168 9A -10.222906 10A -10.219583 11A -10.218521 12A -10.210118 13A -10.209368 14A -10.202489 15A -10.186188 16A -10.184186 17A -10.177530 18A -10.170307 19A -10.164427 20A -10.159427 21A -1.046931 22A -0.991197 23A -0.938645 24A -0.903080 25A -0.883415 26A -0.851085 27A -0.788678 28A -0.767775 29A -0.749222 30A -0.739312 31A -0.693719 32A -0.679771 33A -0.644996 34A -0.635341 35A -0.603896 36A -0.590831 37A -0.570066 38A -0.564206 39A -0.541602 40A -0.536342 41A -0.512974 42A -0.497214 43A -0.493339 44A -0.478672 45A -0.473987 46A -0.455397 47A -0.447726 48A -0.439815 49A -0.437228 50A -0.433720 51A -0.430377 52A -0.407063 53A -0.402040 54A -0.387103 55A -0.384587 56A -0.370317 57A -0.368102 58A -0.361370 59A -0.352008 60A -0.334279 61A -0.331712 62A -0.318978 63A -0.296864 64A -0.279541 65A -0.269300 66A -0.250233 67A -0.237753 68A -0.215693 69A -0.153981 Virtual: 70A -0.139931 71A -0.036608 72A -0.026675 73A 0.024745 74A 0.030998 75A 0.055692 76A 0.058447 77A 0.070342 78A 0.079860 79A 0.086364 80A 0.088652 81A 0.097965 82A 0.100632 83A 0.107036 84A 0.117250 85A 0.118866 86A 0.134605 87A 0.145206 88A 0.150093 89A 0.160706 90A 0.165850 91A 0.168460 92A 0.198184 93A 0.204116 94A 0.221880 95A 0.235371 96A 0.248489 97A 0.252878 98A 0.269811 99A 0.280175 100A 0.286162 101A 0.297013 102A 0.306752 103A 0.318992 104A 0.321993 105A 0.347040 106A 0.371232 107A 0.381267 108A 0.387282 109A 0.392269 110A 0.403910 111A 0.412824 112A 0.415902 113A 0.423997 114A 0.431203 115A 0.441787 116A 0.454013 117A 0.460567 118A 0.471523 119A 0.473033 120A 0.478411 121A 0.482962 122A 0.483188 123A 0.489209 124A 0.494820 125A 0.500936 126A 0.504811 127A 0.509625 128A 0.510462 129A 0.512351 130A 0.519933 131A 0.523332 132A 0.539393 133A 0.540976 134A 0.549617 135A 0.551386 136A 0.562378 137A 0.565518 138A 0.584775 139A 0.587800 140A 0.595662 141A 0.597659 142A 0.606361 143A 0.613823 144A 0.618575 145A 0.620279 146A 0.629857 147A 0.643793 148A 0.652293 149A 0.661502 150A 0.676246 151A 0.681017 152A 0.683046 153A 0.692786 154A 0.698360 155A 0.702604 156A 0.704391 157A 0.717514 158A 0.720673 159A 0.723760 160A 0.734425 161A 0.758218 162A 0.770453 163A 0.802701 164A 0.811631 165A 0.813654 166A 0.832869 167A 0.834693 168A 0.847832 169A 0.858273 170A 0.864657 171A 0.876764 172A 0.883883 173A 0.890508 174A 0.897519 175A 0.912450 176A 0.914823 177A 0.922352 178A 0.927469 179A 0.943632 180A 0.956099 181A 0.962033 182A 0.964533 183A 0.990384 184A 0.993826 185A 1.000475 186A 1.009730 187A 1.016688 188A 1.019497 189A 1.029543 190A 1.032326 191A 1.037820 192A 1.040881 193A 1.050356 194A 1.051844 195A 1.058630 196A 1.065398 197A 1.069747 198A 1.103060 199A 1.109554 200A 1.117631 201A 1.129104 202A 1.153041 203A 1.156465 204A 1.169761 205A 1.181534 206A 1.183388 207A 1.191679 208A 1.203473 209A 1.230189 210A 1.244517 211A 1.249475 212A 1.290962 213A 1.298065 214A 1.314643 215A 1.324261 216A 1.347166 217A 1.363979 218A 1.380936 219A 1.391475 220A 1.404084 221A 1.417189 222A 1.422397 223A 1.436880 224A 1.443087 225A 1.451175 226A 1.471772 227A 1.473743 228A 1.495068 229A 1.497694 230A 1.507542 231A 1.513794 232A 1.524524 233A 1.528219 234A 1.538943 235A 1.546146 236A 1.552563 237A 1.557773 238A 1.558753 239A 1.574203 240A 1.588874 241A 1.596224 242A 1.612157 243A 1.613393 244A 1.623471 245A 1.630199 246A 1.634333 247A 1.639049 248A 1.662029 249A 1.674274 250A 1.678535 251A 1.682661 252A 1.687872 253A 1.690678 254A 1.693693 255A 1.701950 256A 1.705563 257A 1.736499 258A 1.741542 259A 1.745213 260A 1.745653 261A 1.775545 262A 1.781335 263A 1.784783 264A 1.795813 265A 1.801764 266A 1.806107 267A 1.819087 268A 1.821172 269A 1.828988 270A 1.849293 271A 1.868792 272A 1.872247 273A 1.879418 274A 1.883081 275A 1.900739 276A 1.905963 277A 1.928449 278A 1.936343 279A 1.957359 280A 1.969761 281A 2.011363 282A 2.025355 283A 2.035957 284A 2.046435 285A 2.057256 286A 2.061193 287A 2.067903 288A 2.080301 289A 2.090699 290A 2.102875 291A 2.122313 292A 2.131377 293A 2.134225 294A 2.146210 295A 2.153329 296A 2.169831 297A 2.175627 298A 2.192668 299A 2.203430 300A 2.219112 301A 2.243218 302A 2.248708 303A 2.255991 304A 2.278533 305A 2.285876 306A 2.329353 307A 2.369112 308A 2.381568 309A 2.395620 310A 2.420475 311A 2.435425 312A 2.440236 313A 2.450836 314A 2.464180 315A 2.466547 316A 2.477441 317A 2.495071 318A 2.503699 319A 2.506518 320A 2.532433 321A 2.546440 322A 2.602853 323A 2.613571 324A 2.623631 325A 2.661439 326A 2.683131 327A 2.705817 328A 2.711995 329A 2.766048 330A 2.803439 331A 2.807665 332A 2.821065 333A 2.867693 334A 2.927651 335A 2.958097 336A 2.992099 337A 3.007304 338A 3.041677 339A 3.213700 340A 3.258581 341A 3.286089 342A 3.345084 343A 3.392629 344A 3.504987 345A 3.545085 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99903098100754 => Energetics <= Nuclear Repulsion Energy = 1324.8559990994629061 One-Electron Energy = -3791.0708198654247099 Two-Electron Energy = 1707.1402192240914246 DFT Exchange-Correlation Energy = -97.9244294391368442 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9990309810074223 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 : 3.8852062 -2.3708377 1.5143685 Dipole Y : 0.0991798 -1.6580313 -1.5588514 Dipole Z : -0.1858183 0.0819338 -0.1038844 Magnitude : 2.1758037 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:34:08 2023 Module time: user time = 166.82 seconds = 2.78 minutes system time = 0.92 seconds = 0.02 minutes total time = 168 seconds = 2.80 minutes Total time: user time = 10912.29 seconds = 181.87 minutes system time = 69.08 seconds = 1.15 minutes total time = 10999 seconds = 183.32 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:34:08 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.221311288951 -0.080955906656 0.029798980919 12.000000000000 C -3.617194373421 0.018163480874 0.054476717908 12.000000000000 C -3.380339919082 2.477840691557 0.056724312080 12.000000000000 C -4.226158559985 1.277325120813 0.060505176491 12.000000000000 C -2.016932953101 2.320080033164 0.039292713909 12.000000000000 H -6.455893868020 1.081189299675 0.090312057106 1.007825032230 H -6.453692182344 3.761848093284 0.074729106658 1.007825032230 N -1.543223224412 -1.262230481281 0.053496533442 14.003074004430 N -1.466759367165 1.065612335474 0.017181078254 14.003074004430 H -3.938305503995 4.664468361983 0.067987685914 1.007825032230 C -5.557141630674 3.135857940138 0.073916689174 12.000000000000 H -1.297208631141 3.137767939061 0.039216628139 1.007825032230 H -4.206103395649 -0.903939504121 0.078377701191 1.007825032230 C -5.568805605146 1.717623086352 0.074361948556 12.000000000000 C -4.246290851803 3.619005796873 0.066811201092 12.000000000000 H -0.431830890585 0.986998192426 -0.039209742782 1.007825032230 H -2.068426416239 -2.101188553841 -0.159042463208 1.007825032230 H -0.513426361876 -1.291086598703 -0.056190375339 1.007825032230 C 2.037430486478 -0.060413048595 -0.114429652348 12.000000000000 C 3.511210402315 -0.011177684208 -0.124924150347 12.000000000000 C 3.489337902958 -2.434871696519 -0.012788484903 12.000000000000 C 4.215458283624 -1.174414874925 -0.069003575532 12.000000000000 C 2.070886155926 -2.403386909974 -0.029350220998 12.000000000000 H 1.500147773436 -3.341724794639 0.000253352759 1.007825032230 H 3.973893689144 0.977745001738 -0.169791120764 1.007825032230 O 1.375816084122 0.992881190705 -0.136356443017 15.994914619570 N 1.362975064990 -1.291091342101 -0.078739708030 14.003074004430 C 5.637961243571 -1.502744274260 -0.032209263177 12.000000000000 C 4.423331986445 -3.463939478625 0.059678525384 12.000000000000 C 5.750068916367 -2.872017763117 0.050900898279 12.000000000000 H 6.457703117837 -0.782306981484 -0.060823863802 1.007825032230 H 6.676332909571 -3.435278657352 0.104431072910 1.007825032230 H 4.215679324076 -4.532814337960 0.117822786172 1.007825032230 Nuclear repulsion = 1324.855999099462906 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682383 Total Blocks = 4996 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001874983310 0.001212277145 -0.000030844196 2 0.002075997064 0.003191273050 0.000122812672 3 -0.001768789449 -0.002259911749 0.000053866614 4 0.001753900276 -0.000142103250 0.000086626319 5 -0.000921606847 0.004957282116 0.000183687082 6 -0.001842694307 -0.001057065161 0.000387597980 7 -0.001487076855 0.000803501573 -0.000304224974 8 0.000162675223 0.001230938020 0.000520831478 9 -0.001454723451 -0.005218457919 0.000002791533 10 -0.000060291681 0.001045994563 0.000152772148 11 0.003323243528 -0.000281091269 -0.000050181627 12 -0.000229339186 -0.000867140774 0.000417790138 13 -0.000673065320 -0.001442154712 0.000250760331 14 0.001979221547 0.001395911068 -0.000195809060 15 -0.002035299457 -0.001543795897 -0.000155120236 16 0.001929127837 0.000319251633 -0.000863604596 17 -0.000332363196 -0.001249532793 -0.000663587538 18 0.001098862266 -0.000633134607 -0.000204023196 19 0.001691859378 0.000106870432 0.000372780936 20 0.000155750372 -0.001955117834 -0.000066478828 21 0.001316277281 0.004094575992 -0.000270041603 22 -0.000786568654 0.000153387403 -0.000156965954 23 0.001130899037 -0.002718160097 0.000317216098 24 -0.000948631074 -0.000069573778 -0.000250663445 25 0.000679544408 0.000395862185 -0.000216062198 26 -0.000836314499 0.000394003665 0.000135206073 27 -0.002180223646 0.002974011138 0.000044905072 28 -0.003753207255 -0.000580909302 -0.000084246645 29 -0.001131580900 -0.001697135827 -0.000085251545 30 0.004898721473 -0.002714848411 0.000505667661 31 0.001809868644 0.001042268680 -0.000137263335 32 -0.002469063731 0.001373344465 0.000100916107 33 0.000581015023 -0.000283662360 0.000066474576 *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:35:09 2023 Module time: user time = 60.16 seconds = 1.00 minutes system time = 0.53 seconds = 0.01 minutes total time = 61 seconds = 1.02 minutes Total time: user time = 10972.46 seconds = 182.87 minutes system time = 69.61 seconds = 1.16 minutes total time = 11060 seconds = 184.33 minutes ----------------------------------------- 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 -4.19766998 -0.15298449 0.05631191 6.000000 12.000000 -6.83550671 0.03432400 0.10294608 6.000000 12.000000 -6.38791666 4.68244029 0.10719341 6.000000 12.000000 -7.98628224 2.41379465 0.11433821 6.000000 12.000000 -3.81145089 4.38431585 0.07425247 1.000000 1.007825 -12.19987131 2.04315167 0.17066505 1.000000 1.007825 -12.19571072 7.10886262 0.14121755 7.000000 14.003074 -2.91626924 -2.38526992 0.10109380 7.000000 14.003074 -2.77177350 2.01371547 0.03246753 1.000000 1.007825 -7.44231880 8.81456773 0.12847811 6.000000 12.000000 -10.50147572 5.92591268 0.13968230 1.000000 1.007825 -2.45136904 5.92952205 0.07410869 1.000000 1.007825 -7.94838347 -1.70819810 0.14811239 6.000000 12.000000 -10.52351744 3.24583722 0.14052372 6.000000 12.000000 -8.02432676 6.83892980 0.12625487 1.000000 1.007825 -0.81604212 1.86515627 -0.07409568 1.000000 1.007825 -3.90875944 -3.97067090 -0.30054670 1.000000 1.007825 -0.97023521 -2.43980008 -0.10618442 6.000000 12.000000 3.85018562 -0.11416412 -0.21624070 6.000000 12.000000 6.63522603 -0.02112276 -0.23607243 6.000000 12.000000 6.59389300 -4.60124066 -0.02416673 6.000000 12.000000 7.96606165 -2.21932247 -0.13039786 6.000000 12.000000 3.91340767 -4.54174303 -0.05546388 1.000000 1.007825 2.83486844 -6.31494465 0.00047877 1.000000 1.007825 7.50957072 1.84767027 -0.32085872 8.000000 15.994915 2.59991560 1.87627353 -0.25767633 7.000000 14.003074 2.57564959 -2.43980904 -0.14879648 6.000000 12.000000 10.65420266 -2.83977511 -0.06086669 6.000000 12.000000 8.35888602 -6.54589693 0.11277607 6.000000 12.000000 10.86605545 -5.42732700 0.09618876 1.000000 1.007825 12.20329029 -1.47834594 -0.11494044 1.000000 1.007825 12.61644072 -6.49173583 0.19734613 1.000000 1.007825 7.96647936 -8.56577768 0.22265280 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.197670 -2.221311 Y(1) = -0.152984 -0.080956 Z(1) = 0.056312 0.029799 X(2) = -6.835507 -3.617194 Y(2) = 0.034324 0.018163 Z(2) = 0.102946 0.054477 X(3) = -6.387917 -3.380340 Y(3) = 4.682440 2.477841 Z(3) = 0.107193 0.056724 X(4) = -7.986282 -4.226159 Y(4) = 2.413795 1.277325 Z(4) = 0.114338 0.060505 X(5) = -3.811451 -2.016933 Y(5) = 4.384316 2.320080 Z(5) = 0.074252 0.039293 X(6) = -12.199871 -6.455894 Y(6) = 2.043152 1.081189 Z(6) = 0.170665 0.090312 X(7) = -12.195711 -6.453692 Y(7) = 7.108863 3.761848 Z(7) = 0.141218 0.074729 X(8) = -2.916269 -1.543223 Y(8) = -2.385270 -1.262230 Z(8) = 0.101094 0.053497 X(9) = -2.771773 -1.466759 Y(9) = 2.013715 1.065612 Z(9) = 0.032468 0.017181 X(10) = -7.442319 -3.938306 Y(10) = 8.814568 4.664468 Z(10) = 0.128478 0.067988 X(11) = -10.501476 -5.557142 Y(11) = 5.925913 3.135858 Z(11) = 0.139682 0.073917 X(12) = -2.451369 -1.297209 Y(12) = 5.929522 3.137768 Z(12) = 0.074109 0.039217 X(13) = -7.948383 -4.206103 Y(13) = -1.708198 -0.903940 Z(13) = 0.148112 0.078378 X(14) = -10.523517 -5.568806 Y(14) = 3.245837 1.717623 Z(14) = 0.140524 0.074362 X(15) = -8.024327 -4.246291 Y(15) = 6.838930 3.619006 Z(15) = 0.126255 0.066811 X(16) = -0.816042 -0.431831 Y(16) = 1.865156 0.986998 Z(16) = -0.074096 -0.039210 X(17) = -3.908759 -2.068426 Y(17) = -3.970671 -2.101189 Z(17) = -0.300547 -0.159042 X(18) = -0.970235 -0.513426 Y(18) = -2.439800 -1.291087 Z(18) = -0.106184 -0.056190 X(19) = 3.850186 2.037430 Y(19) = -0.114164 -0.060413 Z(19) = -0.216241 -0.114430 X(20) = 6.635226 3.511210 Y(20) = -0.021123 -0.011178 Z(20) = -0.236072 -0.124924 X(21) = 6.593893 3.489338 Y(21) = -4.601241 -2.434872 Z(21) = -0.024167 -0.012788 X(22) = 7.966062 4.215458 Y(22) = -2.219322 -1.174415 Z(22) = -0.130398 -0.069004 X(23) = 3.913408 2.070886 Y(23) = -4.541743 -2.403387 Z(23) = -0.055464 -0.029350 X(24) = 2.834868 1.500148 Y(24) = -6.314945 -3.341725 Z(24) = 0.000479 0.000253 X(25) = 7.509571 3.973894 Y(25) = 1.847670 0.977745 Z(25) = -0.320859 -0.169791 X(26) = 2.599916 1.375816 Y(26) = 1.876274 0.992881 Z(26) = -0.257676 -0.136356 X(27) = 2.575650 1.362975 Y(27) = -2.439809 -1.291091 Z(27) = -0.148796 -0.078740 X(28) = 10.654203 5.637961 Y(28) = -2.839775 -1.502744 Z(28) = -0.060867 -0.032209 X(29) = 8.358886 4.423332 Y(29) = -6.545897 -3.463939 Z(29) = 0.112776 0.059679 X(30) = 10.866055 5.750069 Y(30) = -5.427327 -2.872018 Z(30) = 0.096189 0.050901 X(31) = 12.203290 6.457703 Y(31) = -1.478346 -0.782307 Z(31) = -0.114940 -0.060824 X(32) = 12.616441 6.676333 Y(32) = -6.491736 -3.435279 Z(32) = 0.197346 0.104431 X(33) = 7.966479 4.215679 Y(33) = -8.565778 -4.532814 Z(33) = 0.222653 0.117823 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.22131 0.01545 -0.00033 -2.22164 Y(1) -0.08096 -0.00999 0.00120 -0.07976 Z(1) 0.02980 0.00025 0.00021 0.03001 X(2) -3.61719 -0.01710 -0.00027 -3.61746 Y(2) 0.01816 -0.02629 0.00105 0.01921 Z(2) 0.05448 -0.00101 0.00045 0.05493 X(3) -3.38034 0.01457 0.00007 -3.38027 Y(3) 2.47784 0.01862 0.00132 2.47916 Z(3) 0.05672 -0.00044 -0.00068 0.05605 X(4) -4.22616 -0.01445 -0.00040 -4.22656 Y(4) 1.27733 0.00117 0.00123 1.27856 Z(4) 0.06051 -0.00071 0.00018 0.06069 X(5) -2.01693 0.00759 0.00017 -2.01677 Y(5) 2.32008 -0.04084 0.00091 2.32099 Z(5) 0.03929 -0.00151 -0.00050 0.03879 X(6) -6.45589 0.01518 0.00021 -6.45568 Y(6) 1.08119 0.00871 0.00105 1.08224 Z(6) 0.09031 -0.00319 0.00052 0.09084 X(7) -6.45369 0.01225 -0.00052 -6.45421 Y(7) 3.76185 -0.00662 0.00134 3.76319 Z(7) 0.07473 0.00251 -0.00016 0.07456 X(8) -1.54322 -0.00134 -0.00027 -1.54350 Y(8) -1.26223 -0.01014 0.00109 -1.26114 Z(8) 0.05350 -0.00429 -0.00050 0.05300 X(9) -1.46676 0.01199 0.00000 -1.46676 Y(9) 1.06561 0.04299 0.00158 1.06720 Z(9) 0.01718 -0.00002 0.00039 0.01757 X(10) -3.93831 0.00050 -0.00043 -3.93873 Y(10) 4.66447 -0.00862 0.00171 4.66618 Z(10) 0.06799 -0.00126 -0.00145 0.06654 X(11) -5.55714 -0.02738 -0.00011 -5.55725 Y(11) 3.13586 0.00232 0.00134 3.13720 Z(11) 0.07392 0.00041 -0.00030 0.07362 X(12) -1.29721 0.00189 -0.00001 -1.29722 Y(12) 3.13777 0.00714 0.00172 3.13948 Z(12) 0.03922 -0.00344 -0.00106 0.03816 X(13) -4.20610 0.00555 -0.00002 -4.20612 Y(13) -0.90394 0.01188 0.00175 -0.90218 Z(13) 0.07838 -0.00207 0.00088 0.07925 X(14) -5.56881 -0.01631 -0.00050 -5.56930 Y(14) 1.71762 -0.01150 0.00133 1.71895 Z(14) 0.07436 0.00161 0.00017 0.07453 X(15) -4.24629 0.01677 0.00027 -4.24603 Y(15) 3.61901 0.01272 0.00137 3.62038 Z(15) 0.06681 0.00128 -0.00122 0.06559 X(16) -0.43183 -0.01589 -0.00048 -0.43231 Y(16) 0.98700 -0.00263 0.00093 0.98793 Z(16) -0.03921 0.00711 0.00198 -0.03723 X(17) -2.06843 0.00274 -0.00087 -2.06930 Y(17) -2.10119 0.01029 0.00218 -2.09901 Z(17) -0.15904 0.00547 -0.00225 -0.16130 X(18) -0.51343 -0.00905 -0.00113 -0.51456 Y(18) -1.29109 0.00522 0.00061 -1.29048 Z(18) -0.05619 0.00168 -0.00320 -0.05939 X(19) 2.03743 -0.01394 -0.00154 2.03589 Y(19) -0.06041 -0.00088 -0.00316 -0.06357 Z(19) -0.11443 -0.00307 0.00045 -0.11398 X(20) 3.51121 -0.00128 -0.00150 3.50971 Y(20) -0.01118 0.01611 -0.00092 -0.01210 Z(20) -0.12492 0.00055 0.00074 -0.12419 X(21) 3.48934 -0.01084 0.00097 3.49031 Y(21) -2.43487 -0.03373 -0.00164 -2.43651 Z(21) -0.01279 0.00222 0.00010 -0.01268 X(22) 4.21546 0.00648 0.00018 4.21564 Y(22) -1.17441 -0.00126 -0.00012 -1.17454 Z(22) -0.06900 0.00129 -0.00020 -0.06920 X(23) 2.07089 -0.00932 0.00104 2.07193 Y(23) -2.40339 0.02239 -0.00270 -2.40609 Z(23) -0.02935 -0.00261 0.00055 -0.02880 X(24) 1.50015 0.00782 0.00259 1.50273 Y(24) -3.34172 0.00057 -0.00335 -3.34507 Z(24) 0.00025 0.00207 0.00208 0.00233 X(25) 3.97389 -0.00560 -0.00275 3.97115 Y(25) 0.97775 -0.00326 -0.00041 0.97734 Z(25) -0.16979 0.00178 0.00159 -0.16820 X(26) 1.37582 0.00689 -0.00173 1.37408 Y(26) 0.99288 -0.00325 -0.00352 0.98936 Z(26) -0.13636 -0.00111 0.00183 -0.13453 X(27) 1.36298 0.01796 -0.00002 1.36295 Y(27) -1.29109 -0.02450 -0.00399 -1.29508 Z(27) -0.07874 -0.00037 -0.00066 -0.07940 X(28) 5.63796 0.03092 0.00124 5.63920 Y(28) -1.50274 0.00479 0.00123 -1.50151 Z(28) -0.03221 0.00069 -0.00045 -0.03266 X(29) 4.42333 0.00932 0.00272 4.42605 Y(29) -3.46394 0.01398 -0.00006 -3.46400 Z(29) 0.05968 0.00070 -0.00071 0.05897 X(30) 5.75007 -0.04036 0.00146 5.75153 Y(30) -2.87202 0.02237 0.00177 -2.87025 Z(30) 0.05090 -0.00417 -0.00048 0.05042 X(31) 6.45770 -0.01491 -0.00117 6.45653 Y(31) -0.78231 -0.00859 0.00267 -0.77964 Z(31) -0.06082 0.00113 -0.00077 -0.06159 X(32) 6.67633 0.02034 0.00316 6.67950 Y(32) -3.43528 -0.01131 0.00292 -3.43236 Z(32) 0.10443 -0.00083 -0.00097 0.10346 X(33) 4.21568 -0.00479 0.00394 4.21962 Y(33) -4.53281 0.00234 -0.00033 -4.53314 Z(33) 0.11782 -0.00055 -0.00115 0.11667 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 42 -856.99903098 -2.64e-05 5.22e-03 1.58e-03 o 7.54e-03 2.83e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2216437817 -0.0797561756 0.0300118001 C -3.6174626917 0.0192090636 0.0549262528 C -3.3802743911 2.4791563933 0.0560450110 C -4.2265595872 1.2785571037 0.0606900933 C -2.0167653706 2.3209905525 0.0387883710 H -6.4556795579 1.0822353135 0.0908361804 H -6.4542107863 3.7631900503 0.0745645696 N -1.5434954149 -1.2611419587 0.0530010289 N -1.4667568661 1.0671955007 0.0175740152 H -3.9387315965 4.6661831581 0.0665359951 C -5.5572499471 3.1371991398 0.0736182710 H -1.2972160896 3.1394847907 0.0381613047 H -4.2061231367 -0.9021845744 0.0792538736 C -5.5693038843 1.7189501840 0.0745288106 C -4.2460258375 3.6203803622 0.0655874788 H -0.4323090672 0.9879312986 -0.0372343585 H -2.0692993791 -2.0990078632 -0.1612968773 H -0.5145601562 -1.2904755084 -0.0593878688 C 2.0358879893 -0.0635693873 -0.1139778008 C 3.5097075597 -0.0120988671 -0.1241866188 C 3.4903097691 -2.4365070881 -0.0126845630 C 4.2156415222 -1.1745367060 -0.0692019516 C 2.0719295464 -2.4060887277 -0.0288037898 H 1.5027332527 -3.3450729579 0.0023331642 H 3.9711454019 0.9773366815 -0.1681975023 O 1.3740825868 0.9893646093 -0.1345279735 N 1.3629506282 -1.2950816241 -0.0793996915 C 5.6391998998 -1.5015124593 -0.0326587447 C 4.4260543527 -3.4640006523 0.0589731302 C 5.7515288595 -2.8702510575 0.0504181412 H 6.4565293090 -0.7796371265 -0.0615927396 H 6.6794967624 -3.4323601475 0.1034593498 H 4.2196193627 -4.5331439221 0.1166732190 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.221690395822 -0.079710399746 0.030033397828 C -3.617509305803 0.019254839476 0.054947850480 C -3.380321005178 2.479202169129 0.056066608725 C -4.226606201329 1.278602879565 0.060711691047 C -2.016811984731 2.321036328413 0.038809968751 H -6.455726171993 1.082281089338 0.090857778064 H -6.454257400394 3.763235826195 0.074586167273 N -1.543542029015 -1.261096182790 0.053022626613 N -1.466803480195 1.067241276531 0.017595612883 H -3.938778210608 4.666228933944 0.066557592769 C -5.557296561186 3.137244915713 0.073639868658 H -1.297262703667 3.139530566612 0.038182902358 H -4.206169750826 -0.902138798488 0.079275471270 C -5.569350498389 1.718995959891 0.074550408287 C -4.246072451637 3.620426138087 0.065609076528 H -0.432355681296 0.987977074518 -0.037212760806 H -2.069345993196 -2.098962087367 -0.161275279568 H -0.514606770342 -1.290429732486 -0.059366271045 C 2.035841375223 -0.063523611428 -0.113956203112 C 3.509660945556 -0.012053091198 -0.124165021072 C 3.490263155027 -2.436461312244 -0.012662965299 C 4.215594908128 -1.174490930174 -0.069180353925 C 2.071882932288 -2.406042951871 -0.028782192074 H 1.502686638601 -3.345027182066 0.002354761930 H 3.971098787813 0.977382457392 -0.168175904603 O 1.374035972749 0.989410385207 -0.134506375789 N 1.362904014146 -1.295035848238 -0.079378093749 C 5.639153285736 -1.501466683382 -0.032637146972 C 4.426007738572 -3.463954876402 0.058994727919 C 5.751482245395 -2.870205281651 0.050439738947 H 6.456482694947 -0.779591350669 -0.061571141891 H 6.679450148327 -3.432314371582 0.103480947537 H 4.219572748561 -4.533098146181 0.116694816742 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:35:09 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.221690395822 -0.079710399746 0.030033397828 12.000000000000 C -3.617509305803 0.019254839476 0.054947850480 12.000000000000 C -3.380321005178 2.479202169129 0.056066608725 12.000000000000 C -4.226606201329 1.278602879565 0.060711691047 12.000000000000 C -2.016811984731 2.321036328413 0.038809968751 12.000000000000 H -6.455726171993 1.082281089338 0.090857778064 1.007825032230 H -6.454257400394 3.763235826195 0.074586167273 1.007825032230 N -1.543542029015 -1.261096182790 0.053022626613 14.003074004430 N -1.466803480195 1.067241276531 0.017595612883 14.003074004430 H -3.938778210608 4.666228933944 0.066557592769 1.007825032230 C -5.557296561186 3.137244915713 0.073639868658 12.000000000000 H -1.297262703667 3.139530566612 0.038182902358 1.007825032230 H -4.206169750826 -0.902138798488 0.079275471270 1.007825032230 C -5.569350498389 1.718995959891 0.074550408287 12.000000000000 C -4.246072451637 3.620426138087 0.065609076528 12.000000000000 H -0.432355681296 0.987977074518 -0.037212760806 1.007825032230 H -2.069345993196 -2.098962087367 -0.161275279568 1.007825032230 H -0.514606770342 -1.290429732486 -0.059366271045 1.007825032230 C 2.035841375223 -0.063523611428 -0.113956203112 12.000000000000 C 3.509660945556 -0.012053091198 -0.124165021072 12.000000000000 C 3.490263155027 -2.436461312244 -0.012662965299 12.000000000000 C 4.215594908128 -1.174490930174 -0.069180353925 12.000000000000 C 2.071882932288 -2.406042951871 -0.028782192074 12.000000000000 H 1.502686638601 -3.345027182066 0.002354761930 1.007825032230 H 3.971098787813 0.977382457392 -0.168175904603 1.007825032230 O 1.374035972749 0.989410385207 -0.134506375789 15.994914619570 N 1.362904014146 -1.295035848238 -0.079378093749 14.003074004430 C 5.639153285736 -1.501466683382 -0.032637146972 12.000000000000 C 4.426007738572 -3.463954876402 0.058994727919 12.000000000000 C 5.751482245395 -2.870205281651 0.050439738947 12.000000000000 H 6.456482694947 -0.779591350669 -0.061571141891 1.007825032230 H 6.679450148327 -3.432314371582 0.103480947537 1.007825032230 H 4.219572748561 -4.533098146181 0.116694816742 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04824 B = 0.00393 C = 0.00363 [cm^-1] Rotational constants: A = 1446.27380 B = 117.76280 C = 108.93310 [MHz] Nuclear repulsion = 1324.793485765664173 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682382 Total Blocks = 5002 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.032 GiB; user supplied 45.816 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46915 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.2130 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.079 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1791755109E-04. Reciprocal condition number of the overlap matrix is 6.9607499088E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99930947332018 -8.56999e+02 2.21570e-05 @DF-RKS iter 1: -856.99907163343278 2.37840e-04 1.06080e-05 DIIS @DF-RKS iter 2: -856.99598945359025 3.08218e-03 1.48422e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99907182638492 -3.08237e-03 1.22549e-05 DIIS @DF-RKS iter 4: -856.99908347176029 -1.16454e-05 3.95573e-06 DIIS @DF-RKS iter 5: -856.99908518010602 -1.70835e-06 1.28125e-06 DIIS @DF-RKS iter 6: -856.99908533804125 -1.57935e-07 4.64797e-07 DIIS @DF-RKS iter 7: -856.99908536040471 -2.23635e-08 8.92790e-08 DIIS @DF-RKS iter 8: -856.99908536011355 2.91152e-10 9.33539e-08 DIIS @DF-RKS iter 9: -856.99908536087946 -7.65908e-10 5.10803e-08 DIIS @DF-RKS iter 10: -856.99908536125565 -3.76190e-10 6.55202e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000082770 ; deviation = 8.277e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136021 2A -14.380511 3A -14.340986 4A -14.337147 5A -10.297586 6A -10.273834 7A -10.256066 8A -10.236165 9A -10.222948 10A -10.219585 11A -10.218609 12A -10.210175 13A -10.209368 14A -10.202578 15A -10.186109 16A -10.184159 17A -10.177489 18A -10.170304 19A -10.164412 20A -10.159342 21A -1.047141 22A -0.991208 23A -0.938792 24A -0.903181 25A -0.883425 26A -0.850947 27A -0.788655 28A -0.767742 29A -0.749319 30A -0.739216 31A -0.693782 32A -0.679733 33A -0.644965 34A -0.635278 35A -0.603948 36A -0.590895 37A -0.570080 38A -0.564205 39A -0.541636 40A -0.536316 41A -0.512925 42A -0.497280 43A -0.493419 44A -0.478683 45A -0.474004 46A -0.455342 47A -0.447766 48A -0.439890 49A -0.437342 50A -0.433701 51A -0.430361 52A -0.407150 53A -0.402158 54A -0.387146 55A -0.384558 56A -0.370157 57A -0.367980 58A -0.361327 59A -0.351896 60A -0.334422 61A -0.331622 62A -0.319045 63A -0.296965 64A -0.279576 65A -0.269306 66A -0.250182 67A -0.237849 68A -0.215599 69A -0.153972 Virtual: 70A -0.139912 71A -0.036548 72A -0.026599 73A 0.024647 74A 0.030945 75A 0.055826 76A 0.058510 77A 0.070298 78A 0.079891 79A 0.086352 80A 0.088612 81A 0.097986 82A 0.100664 83A 0.107053 84A 0.117287 85A 0.118886 86A 0.134654 87A 0.145285 88A 0.149985 89A 0.160684 90A 0.165907 91A 0.168466 92A 0.198094 93A 0.204136 94A 0.221717 95A 0.235357 96A 0.248532 97A 0.252863 98A 0.269683 99A 0.280353 100A 0.286138 101A 0.296994 102A 0.306761 103A 0.318970 104A 0.322099 105A 0.347104 106A 0.371126 107A 0.381179 108A 0.387244 109A 0.392309 110A 0.403846 111A 0.412887 112A 0.415760 113A 0.424092 114A 0.431159 115A 0.441776 116A 0.454049 117A 0.460521 118A 0.471463 119A 0.472959 120A 0.478501 121A 0.482918 122A 0.483121 123A 0.489120 124A 0.494802 125A 0.500905 126A 0.504843 127A 0.509632 128A 0.510522 129A 0.512401 130A 0.520028 131A 0.523363 132A 0.539352 133A 0.541019 134A 0.549634 135A 0.551347 136A 0.562378 137A 0.565592 138A 0.584729 139A 0.587850 140A 0.595645 141A 0.597727 142A 0.606434 143A 0.613773 144A 0.618614 145A 0.620272 146A 0.629806 147A 0.643837 148A 0.652311 149A 0.661495 150A 0.676255 151A 0.680939 152A 0.683102 153A 0.692845 154A 0.698367 155A 0.702547 156A 0.704443 157A 0.717486 158A 0.720706 159A 0.723761 160A 0.734474 161A 0.758089 162A 0.770520 163A 0.802548 164A 0.811629 165A 0.813634 166A 0.832853 167A 0.834695 168A 0.847857 169A 0.858265 170A 0.864718 171A 0.876659 172A 0.883927 173A 0.890542 174A 0.897494 175A 0.912429 176A 0.914824 177A 0.922292 178A 0.927481 179A 0.943568 180A 0.956167 181A 0.962049 182A 0.964405 183A 0.990250 184A 0.993808 185A 1.000459 186A 1.009648 187A 1.016636 188A 1.019313 189A 1.029300 190A 1.032233 191A 1.037814 192A 1.040906 193A 1.050280 194A 1.051701 195A 1.058634 196A 1.065302 197A 1.069186 198A 1.102969 199A 1.109650 200A 1.117904 201A 1.129052 202A 1.153134 203A 1.156562 204A 1.169822 205A 1.181381 206A 1.183425 207A 1.191617 208A 1.203745 209A 1.230268 210A 1.244589 211A 1.249210 212A 1.291022 213A 1.298121 214A 1.314506 215A 1.324296 216A 1.347243 217A 1.364034 218A 1.381049 219A 1.391404 220A 1.404406 221A 1.417229 222A 1.422430 223A 1.436698 224A 1.443116 225A 1.451115 226A 1.471740 227A 1.473629 228A 1.494903 229A 1.497678 230A 1.507401 231A 1.513821 232A 1.524534 233A 1.528246 234A 1.538867 235A 1.546058 236A 1.552472 237A 1.557791 238A 1.558759 239A 1.574249 240A 1.588753 241A 1.596311 242A 1.612077 243A 1.613379 244A 1.623614 245A 1.629989 246A 1.634031 247A 1.639033 248A 1.662038 249A 1.674195 250A 1.678315 251A 1.682629 252A 1.687807 253A 1.690574 254A 1.693946 255A 1.701950 256A 1.705586 257A 1.736321 258A 1.741333 259A 1.745241 260A 1.745569 261A 1.775525 262A 1.781386 263A 1.784730 264A 1.795864 265A 1.801555 266A 1.806010 267A 1.819006 268A 1.820956 269A 1.829083 270A 1.849000 271A 1.868785 272A 1.872242 273A 1.879486 274A 1.883211 275A 1.900848 276A 1.906087 277A 1.928682 278A 1.936327 279A 1.957201 280A 1.969606 281A 2.011284 282A 2.025365 283A 2.035983 284A 2.046127 285A 2.056989 286A 2.061169 287A 2.067852 288A 2.080153 289A 2.090945 290A 2.103199 291A 2.122113 292A 2.131389 293A 2.134266 294A 2.146539 295A 2.153134 296A 2.169876 297A 2.175646 298A 2.192883 299A 2.203349 300A 2.219364 301A 2.243165 302A 2.248814 303A 2.256015 304A 2.278556 305A 2.286073 306A 2.329888 307A 2.369623 308A 2.381745 309A 2.395650 310A 2.420631 311A 2.435304 312A 2.439871 313A 2.451065 314A 2.464478 315A 2.466431 316A 2.477255 317A 2.495053 318A 2.503801 319A 2.506425 320A 2.532573 321A 2.546562 322A 2.602887 323A 2.613923 324A 2.623544 325A 2.661462 326A 2.683310 327A 2.706176 328A 2.712073 329A 2.765781 330A 2.803815 331A 2.807534 332A 2.821042 333A 2.868092 334A 2.927523 335A 2.957703 336A 2.992494 337A 3.007266 338A 3.041747 339A 3.213815 340A 3.258269 341A 3.286061 342A 3.344899 343A 3.392792 344A 3.505105 345A 3.545408 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99908536125565 => Energetics <= Nuclear Repulsion Energy = 1324.7934857656641725 One-Electron Energy = -3790.9442701362204389 Two-Electron Energy = 1707.0763662852957623 DFT Exchange-Correlation Energy = -97.9246672759951338 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9990853612556521 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 : 3.8897442 -2.3690462 1.5206981 Dipole Y : 0.0873056 -1.6454854 -1.5581798 Dipole Z : -0.1842359 0.0784913 -0.1057445 Magnitude : 2.1798231 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:37:40 2023 Module time: user time = 149.94 seconds = 2.50 minutes system time = 0.75 seconds = 0.01 minutes total time = 151 seconds = 2.52 minutes Total time: user time = 11122.67 seconds = 185.38 minutes system time = 70.36 seconds = 1.17 minutes total time = 11211 seconds = 186.85 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:37:40 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.221690395822 -0.079710399746 0.030033397828 12.000000000000 C -3.617509305803 0.019254839476 0.054947850480 12.000000000000 C -3.380321005178 2.479202169129 0.056066608725 12.000000000000 C -4.226606201329 1.278602879565 0.060711691047 12.000000000000 C -2.016811984731 2.321036328413 0.038809968751 12.000000000000 H -6.455726171993 1.082281089338 0.090857778064 1.007825032230 H -6.454257400394 3.763235826195 0.074586167273 1.007825032230 N -1.543542029015 -1.261096182790 0.053022626613 14.003074004430 N -1.466803480195 1.067241276531 0.017595612883 14.003074004430 H -3.938778210608 4.666228933944 0.066557592769 1.007825032230 C -5.557296561186 3.137244915713 0.073639868658 12.000000000000 H -1.297262703667 3.139530566612 0.038182902358 1.007825032230 H -4.206169750826 -0.902138798488 0.079275471270 1.007825032230 C -5.569350498389 1.718995959891 0.074550408287 12.000000000000 C -4.246072451637 3.620426138087 0.065609076528 12.000000000000 H -0.432355681296 0.987977074518 -0.037212760806 1.007825032230 H -2.069345993196 -2.098962087367 -0.161275279568 1.007825032230 H -0.514606770342 -1.290429732486 -0.059366271045 1.007825032230 C 2.035841375223 -0.063523611428 -0.113956203112 12.000000000000 C 3.509660945556 -0.012053091198 -0.124165021072 12.000000000000 C 3.490263155027 -2.436461312244 -0.012662965299 12.000000000000 C 4.215594908128 -1.174490930174 -0.069180353925 12.000000000000 C 2.071882932288 -2.406042951871 -0.028782192074 12.000000000000 H 1.502686638601 -3.345027182066 0.002354761930 1.007825032230 H 3.971098787813 0.977382457392 -0.168175904603 1.007825032230 O 1.374035972749 0.989410385207 -0.134506375789 15.994914619570 N 1.362904014146 -1.295035848238 -0.079378093749 14.003074004430 C 5.639153285736 -1.501466683382 -0.032637146972 12.000000000000 C 4.426007738572 -3.463954876402 0.058994727919 12.000000000000 C 5.751482245395 -2.870205281651 0.050439738947 12.000000000000 H 6.456482694947 -0.779591350669 -0.061571141891 1.007825032230 H 6.679450148327 -3.432314371582 0.103480947537 1.007825032230 H 4.219572748561 -4.533098146181 0.116694816742 1.007825032230 Nuclear repulsion = 1324.793485765664173 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682382 Total Blocks = 5002 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002041988950 0.000950367208 -0.000001333398 2 0.001857958850 0.002610665341 0.000121555314 3 -0.001644856024 -0.002088520551 0.000061915788 4 0.001610361347 -0.000220137939 0.000103741562 5 -0.000859680106 0.004211457182 0.000153371088 6 -0.001578089236 -0.000958426425 0.000377655579 7 -0.001698940528 0.000888278728 -0.000299410948 8 0.000477278795 0.001025391524 0.000450931467 9 -0.001026413566 -0.004502088315 -0.000023746027 10 -0.000096600481 0.001152409668 0.000162336531 11 0.003361699173 -0.000392299094 -0.000006103985 12 -0.000051264497 -0.000592431308 0.000399675291 13 -0.000433443781 -0.001022524018 0.000259195576 14 0.001492967348 0.001249912763 -0.000221363557 15 -0.001725847404 -0.001523122447 -0.000203498417 16 0.001587817858 0.000337178627 -0.000775369189 17 -0.000266212883 -0.001022324803 -0.000629667848 18 0.000756544330 -0.000587820997 -0.000244213932 19 0.001293686350 0.000140893234 0.000343881833 20 -0.000006671409 -0.001536619491 -0.000040458274 21 0.000707017830 0.003444668924 -0.000195182790 22 -0.000658714205 0.000415737116 -0.000235443378 23 0.000925035244 -0.002328072858 0.000364551384 24 -0.000817611567 0.000034867978 -0.000191418653 25 0.000685694553 0.000324478443 -0.000199413932 26 -0.000560138443 0.000256778785 0.000173349111 27 -0.001916734667 0.002482924603 -0.000031771470 28 -0.002453044642 -0.000746160606 -0.000071831219 29 -0.000745509732 -0.001628256112 -0.000178343977 30 0.003766533985 -0.002099908028 0.000536050245 31 0.001280125968 0.000801344899 -0.000141614341 32 -0.001940517328 0.001171003490 0.000117378768 33 0.000521876893 -0.000274978518 0.000053589961 *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:38:41 2023 Module time: user time = 59.62 seconds = 0.99 minutes system time = 0.55 seconds = 0.01 minutes total time = 61 seconds = 1.02 minutes Total time: user time = 11182.29 seconds = 186.37 minutes system time = 70.92 seconds = 1.18 minutes total time = 11272 seconds = 187.87 minutes ----------------------------------------- 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 -4.19838638 -0.15063082 0.05675490 6.000000 12.000000 -6.83610184 0.03638637 0.10383639 6.000000 12.000000 -6.38788092 4.68501311 0.10595054 6.000000 12.000000 -7.98712816 2.41620927 0.11472847 6.000000 12.000000 -3.81122230 4.38612299 0.07334021 1.000000 1.007825 -12.19955441 2.04521485 0.17169632 1.000000 1.007825 -12.19677883 7.11148506 0.14094743 7.000000 14.003074 -2.91687170 -2.38312640 0.10019824 7.000000 14.003074 -2.77185686 2.01679372 0.03325089 1.000000 1.007825 -7.44321209 8.81789472 0.12577562 6.000000 12.000000 -10.50176850 5.92853368 0.13915918 1.000000 1.007825 -2.45147122 5.93285293 0.07215523 1.000000 1.007825 -7.94850887 -1.70479526 0.14980893 6.000000 12.000000 -10.52454714 3.24843157 0.14087985 6.000000 12.000000 -8.02391404 6.84161386 0.12398319 1.000000 1.007825 -0.81703383 1.86700609 -0.07032193 1.000000 1.007825 -3.91049719 -3.96646349 -0.30476611 1.000000 1.007825 -0.97246586 -2.43855878 -0.11218599 6.000000 12.000000 3.84718263 -0.12004223 -0.21534601 6.000000 12.000000 6.63229798 -0.02277704 -0.23463788 6.000000 12.000000 6.59564147 -4.60424460 -0.02392954 6.000000 12.000000 7.96631983 -2.21946619 -0.13073192 6.000000 12.000000 3.91529131 -4.54676223 -0.05439046 1.000000 1.007825 2.83966620 -6.32118526 0.00444986 1.000000 1.007825 7.50428913 1.84698516 -0.31780640 8.000000 15.994915 2.59655168 1.86971465 -0.25418021 7.000000 14.003074 2.57551532 -2.44726308 -0.15000286 6.000000 12.000000 10.65645529 -2.83736082 -0.06167527 6.000000 12.000000 8.36394246 -6.54592603 0.11148388 6.000000 12.000000 10.86872626 -5.42390191 0.09531729 1.000000 1.007825 12.20098403 -1.47321414 -0.11635260 1.000000 1.007825 12.62233145 -6.48613414 0.19555065 1.000000 1.007825 7.97383686 -8.56631400 0.22052124 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.198386 -2.221690 Y(1) = -0.150631 -0.079710 Z(1) = 0.056755 0.030033 X(2) = -6.836102 -3.617509 Y(2) = 0.036386 0.019255 Z(2) = 0.103836 0.054948 X(3) = -6.387881 -3.380321 Y(3) = 4.685013 2.479202 Z(3) = 0.105951 0.056067 X(4) = -7.987128 -4.226606 Y(4) = 2.416209 1.278603 Z(4) = 0.114728 0.060712 X(5) = -3.811222 -2.016812 Y(5) = 4.386123 2.321036 Z(5) = 0.073340 0.038810 X(6) = -12.199554 -6.455726 Y(6) = 2.045215 1.082281 Z(6) = 0.171696 0.090858 X(7) = -12.196779 -6.454257 Y(7) = 7.111485 3.763236 Z(7) = 0.140947 0.074586 X(8) = -2.916872 -1.543542 Y(8) = -2.383126 -1.261096 Z(8) = 0.100198 0.053023 X(9) = -2.771857 -1.466803 Y(9) = 2.016794 1.067241 Z(9) = 0.033251 0.017596 X(10) = -7.443212 -3.938778 Y(10) = 8.817895 4.666229 Z(10) = 0.125776 0.066558 X(11) = -10.501768 -5.557297 Y(11) = 5.928534 3.137245 Z(11) = 0.139159 0.073640 X(12) = -2.451471 -1.297263 Y(12) = 5.932853 3.139531 Z(12) = 0.072155 0.038183 X(13) = -7.948509 -4.206170 Y(13) = -1.704795 -0.902139 Z(13) = 0.149809 0.079275 X(14) = -10.524547 -5.569350 Y(14) = 3.248432 1.718996 Z(14) = 0.140880 0.074550 X(15) = -8.023914 -4.246072 Y(15) = 6.841614 3.620426 Z(15) = 0.123983 0.065609 X(16) = -0.817034 -0.432356 Y(16) = 1.867006 0.987977 Z(16) = -0.070322 -0.037213 X(17) = -3.910497 -2.069346 Y(17) = -3.966463 -2.098962 Z(17) = -0.304766 -0.161275 X(18) = -0.972466 -0.514607 Y(18) = -2.438559 -1.290430 Z(18) = -0.112186 -0.059366 X(19) = 3.847183 2.035841 Y(19) = -0.120042 -0.063524 Z(19) = -0.215346 -0.113956 X(20) = 6.632298 3.509661 Y(20) = -0.022777 -0.012053 Z(20) = -0.234638 -0.124165 X(21) = 6.595641 3.490263 Y(21) = -4.604245 -2.436461 Z(21) = -0.023930 -0.012663 X(22) = 7.966320 4.215595 Y(22) = -2.219466 -1.174491 Z(22) = -0.130732 -0.069180 X(23) = 3.915291 2.071883 Y(23) = -4.546762 -2.406043 Z(23) = -0.054390 -0.028782 X(24) = 2.839666 1.502687 Y(24) = -6.321185 -3.345027 Z(24) = 0.004450 0.002355 X(25) = 7.504289 3.971099 Y(25) = 1.846985 0.977382 Z(25) = -0.317806 -0.168176 X(26) = 2.596552 1.374036 Y(26) = 1.869715 0.989410 Z(26) = -0.254180 -0.134506 X(27) = 2.575515 1.362904 Y(27) = -2.447263 -1.295036 Z(27) = -0.150003 -0.079378 X(28) = 10.656455 5.639153 Y(28) = -2.837361 -1.501467 Z(28) = -0.061675 -0.032637 X(29) = 8.363942 4.426008 Y(29) = -6.545926 -3.463955 Z(29) = 0.111484 0.058995 X(30) = 10.868726 5.751482 Y(30) = -5.423902 -2.870205 Z(30) = 0.095317 0.050440 X(31) = 12.200984 6.456483 Y(31) = -1.473214 -0.779591 Z(31) = -0.116353 -0.061571 X(32) = 12.622331 6.679450 Y(32) = -6.486134 -3.432314 Z(32) = 0.195551 0.103481 X(33) = 7.973837 4.219573 Y(33) = -8.566314 -4.533098 Z(33) = 0.220521 0.116695 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.22169 0.01682 0.00088 -2.22081 Y(1) -0.07971 -0.00783 0.00498 -0.07473 Z(1) 0.03003 0.00001 0.00059 0.03062 X(2) -3.61751 -0.01531 -0.00022 -3.61773 Y(2) 0.01925 -0.02151 0.00390 0.02316 Z(2) 0.05495 -0.00100 0.00088 0.05583 X(3) -3.38032 0.01355 0.00186 -3.37846 Y(3) 2.47920 0.01721 0.00613 2.48533 Z(3) 0.05607 -0.00051 -0.00203 0.05404 X(4) -4.22661 -0.01327 -0.00229 -4.22890 Y(4) 1.27860 0.00181 0.00374 1.28234 Z(4) 0.06071 -0.00085 0.00030 0.06102 X(5) -2.01681 0.00708 0.00186 -2.01496 Y(5) 2.32104 -0.03470 0.00216 2.32319 Z(5) 0.03881 -0.00126 -0.00160 0.03721 X(6) -6.45573 0.01300 0.00164 -6.45409 Y(6) 1.08228 0.00790 0.00359 1.08587 Z(6) 0.09086 -0.00311 0.00063 0.09149 X(7) -6.45426 0.01400 0.00070 -6.45356 Y(7) 3.76324 -0.00732 0.00330 3.76653 Z(7) 0.07459 0.00247 0.00045 0.07504 X(8) -1.54354 -0.00393 -0.00160 -1.54514 Y(8) -1.26110 -0.00845 0.00357 -1.25752 Z(8) 0.05302 -0.00372 -0.00185 0.05117 X(9) -1.46680 0.00846 0.00045 -1.46636 Y(9) 1.06724 0.03709 0.00507 1.07231 Z(9) 0.01760 0.00020 0.00144 0.01904 X(10) -3.93878 0.00080 -0.00022 -3.93900 Y(10) 4.66623 -0.00949 0.00380 4.67003 Z(10) 0.06656 -0.00134 -0.00456 0.06200 X(11) -5.55730 -0.02770 -0.00185 -5.55914 Y(11) 3.13724 0.00323 0.00327 3.14051 Z(11) 0.07364 0.00005 -0.00102 0.07262 X(12) -1.29726 0.00042 -0.00156 -1.29882 Y(12) 3.13953 0.00488 0.00438 3.14391 Z(12) 0.03818 -0.00329 -0.00394 0.03424 X(13) -4.20617 0.00357 -0.00162 -4.20779 Y(13) -0.90214 0.00842 0.00342 -0.89872 Z(13) 0.07928 -0.00214 0.00190 0.08117 X(14) -5.56935 -0.01230 -0.00192 -5.57127 Y(14) 1.71900 -0.01030 0.00547 1.72446 Z(14) 0.07455 0.00182 0.00128 0.07583 X(15) -4.24607 0.01422 -0.00056 -4.24664 Y(15) 3.62043 0.01255 0.00400 3.62443 Z(15) 0.06561 0.00168 -0.00268 0.06293 X(16) -0.43236 -0.01308 -0.00309 -0.43544 Y(16) 0.98798 -0.00278 0.00267 0.99065 Z(16) -0.03721 0.00639 0.00733 -0.02988 X(17) -2.06935 0.00219 -0.00302 -2.07236 Y(17) -2.09896 0.00842 0.00633 -2.09263 Z(17) -0.16128 0.00519 -0.00521 -0.16649 X(18) -0.51461 -0.00623 -0.00333 -0.51794 Y(18) -1.29043 0.00484 0.00283 -1.28760 Z(18) -0.05937 0.00201 -0.00807 -0.06744 X(19) 2.03584 -0.01066 -0.00413 2.03171 Y(19) -0.06352 -0.00116 -0.00897 -0.07250 Z(19) -0.11396 -0.00283 0.00049 -0.11347 X(20) 3.50966 0.00005 -0.00284 3.50682 Y(20) -0.01205 0.01266 -0.00417 -0.01622 Z(20) -0.12417 0.00033 0.00237 -0.12180 X(21) 3.49026 -0.00582 0.00379 3.49405 Y(21) -2.43646 -0.02838 -0.00460 -2.44106 Z(21) -0.01266 0.00161 0.00023 -0.01244 X(22) 4.21559 0.00543 -0.00088 4.21472 Y(22) -1.17449 -0.00343 -0.00274 -1.17723 Z(22) -0.06918 0.00194 0.00054 -0.06864 X(23) 2.07188 -0.00762 0.00438 2.07626 Y(23) -2.40604 0.01918 -0.00748 -2.41352 Z(23) -0.02878 -0.00300 0.00064 -0.02814 X(24) 1.50269 0.00674 0.00839 1.51107 Y(24) -3.34503 -0.00029 -0.01014 -3.35516 Z(24) 0.00235 0.00158 0.00623 0.00859 X(25) 3.97110 -0.00565 -0.00974 3.96136 Y(25) 0.97738 -0.00267 -0.00020 0.97718 Z(25) -0.16818 0.00164 0.00510 -0.16307 X(26) 1.37404 0.00461 -0.00604 1.36800 Y(26) 0.98941 -0.00212 -0.01055 0.97886 Z(26) -0.13451 -0.00143 0.00477 -0.12974 X(27) 1.36290 0.01579 0.00047 1.36337 Y(27) -1.29504 -0.02046 -0.01213 -1.30717 Z(27) -0.07938 0.00026 -0.00153 -0.08091 X(28) 5.63915 0.02021 -0.00040 5.63876 Y(28) -1.50147 0.00615 0.00608 -1.49539 Z(28) -0.03264 0.00059 -0.00103 -0.03366 X(29) 4.42601 0.00614 0.00785 4.43386 Y(29) -3.46395 0.01341 0.00058 -3.46338 Z(29) 0.05899 0.00147 -0.00077 0.05822 X(30) 5.75148 -0.03103 0.00377 5.75526 Y(30) -2.87021 0.01730 0.00588 -2.86433 Z(30) 0.05044 -0.00442 -0.00267 0.04777 X(31) 6.45648 -0.01055 -0.00246 6.45402 Y(31) -0.77959 -0.00660 0.00826 -0.77133 Z(31) -0.06157 0.00117 -0.00180 -0.06337 X(32) 6.67945 0.01599 0.00931 6.68876 Y(32) -3.43231 -0.00965 0.00762 -3.42470 Z(32) 0.10348 -0.00097 -0.00330 0.10018 X(33) 4.21957 -0.00430 0.01040 4.22997 Y(33) -4.53310 0.00227 0.00076 -4.53234 Z(33) 0.11669 -0.00044 -0.00333 0.11336 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 43 -856.99908536 -5.44e-05 4.50e-03 1.33e-03 o 2.29e-02 8.49e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2208118385 -0.0747304573 0.0306184793 C -3.6177261950 0.0231561938 0.0558300104 C -3.3784623688 2.4853346323 0.0540356900 C -4.2288960242 1.2823404570 0.0610155932 C -2.0149569319 2.3231948755 0.0372062142 H -6.4540857177 1.0858747319 0.0914898636 H -6.4535553206 3.7665322371 0.0750351108 N -1.5451436465 -1.2575223051 0.0511709546 N -1.4663563493 1.0723135713 0.0190356982 H -3.9390027979 4.6700297315 0.0619995098 C -5.5591427851 3.1405100900 0.0726152333 H -1.2988205120 3.1439075197 0.0342388509 H -4.2077868529 -0.8987166581 0.0811748611 C -5.5712676417 1.7244626007 0.0758272141 C -4.2466361868 3.6244259699 0.0629319128 H -0.4354447862 0.9906505844 -0.0298789688 H -2.0723649881 -2.0926273731 -0.1664882732 H -0.5179378139 -1.2876035129 -0.0674370321 C 2.0317127343 -0.0724966104 -0.1134650505 C 3.5068194673 -0.0162235088 -0.1217968658 C 3.4940502909 -2.4410634895 -0.0124376663 C 4.2147163739 -1.1772337531 -0.0686432318 C 2.0762605049 -2.4135210172 -0.0281408419 H 1.5110749749 -3.3551638050 0.0085854337 H 3.9613576948 0.9771849521 -0.1630728416 O 1.3680008861 0.9788608966 -0.1297379474 N 1.3633743239 -1.3071698525 -0.0809064072 C 5.6387563401 -1.4953870408 -0.0336621558 C 4.4338618343 -3.4633767120 0.0582239858 C 5.7552555696 -2.8643302122 0.0477675273 H 6.4540194857 -0.7713278182 -0.0633674776 H 6.6887608855 -3.4246974744 0.1001795881 H 4.2299718987 -4.5323413149 0.1133636187 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.220853602372 -0.074874242452 0.030669594476 C -3.617767958898 0.023012408654 0.055881125621 C -3.378504132617 2.485190847221 0.054086805209 C -4.228937788099 1.282196671868 0.061066708454 C -2.014998695779 2.323051090372 0.037257329382 H -6.454127481564 1.085730946802 0.091540978804 H -6.453597084420 3.766388451983 0.075086226042 N -1.545185410334 -1.257666090158 0.051222069804 N -1.466398113159 1.072169786172 0.019086813403 H -3.939044561787 4.669885946406 0.062050624961 C -5.559184548943 3.140366304931 0.072666348533 H -1.298862275825 3.143763734549 0.034289966130 H -4.207828616737 -0.898860443234 0.081225976347 C -5.571309405513 1.724318815598 0.075878329285 C -4.246677950711 3.624282184779 0.062983028002 H -0.435486550105 0.990506799331 -0.029827853566 H -2.072406751922 -2.092771158191 -0.166437157953 H -0.517979577778 -1.287747297966 -0.067385916874 C 2.031670970432 -0.072640395509 -0.113413935330 C 3.506777703421 -0.016367293888 -0.121745750545 C 3.494008527075 -2.441207274627 -0.012386551114 C 4.214674610055 -1.177377538155 -0.068592116591 C 2.076218741044 -2.413664802262 -0.028089726735 H 1.511033211015 -3.355307590059 0.008636548864 H 3.961315930985 0.977041166991 -0.163021726415 O 1.367959122277 0.978717111467 -0.129686832203 N 1.363332560014 -1.307313637598 -0.080855292017 C 5.638714576224 -1.495530825939 -0.033611040585 C 4.433820070483 -3.463520497090 0.058275100986 C 5.755213805774 -2.864473997350 0.047818642539 H 6.453977721815 -0.771471603275 -0.063316362358 H 6.688719121635 -3.424841259473 0.100230703299 H 4.229930134838 -4.532485100033 0.113414733860 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:38:41 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.220853602372 -0.074874242452 0.030669594476 12.000000000000 C -3.617767958898 0.023012408654 0.055881125621 12.000000000000 C -3.378504132617 2.485190847221 0.054086805209 12.000000000000 C -4.228937788099 1.282196671868 0.061066708454 12.000000000000 C -2.014998695779 2.323051090372 0.037257329382 12.000000000000 H -6.454127481564 1.085730946802 0.091540978804 1.007825032230 H -6.453597084420 3.766388451983 0.075086226042 1.007825032230 N -1.545185410334 -1.257666090158 0.051222069804 14.003074004430 N -1.466398113159 1.072169786172 0.019086813403 14.003074004430 H -3.939044561787 4.669885946406 0.062050624961 1.007825032230 C -5.559184548943 3.140366304931 0.072666348533 12.000000000000 H -1.298862275825 3.143763734549 0.034289966130 1.007825032230 H -4.207828616737 -0.898860443234 0.081225976347 1.007825032230 C -5.571309405513 1.724318815598 0.075878329285 12.000000000000 C -4.246677950711 3.624282184779 0.062983028002 12.000000000000 H -0.435486550105 0.990506799331 -0.029827853566 1.007825032230 H -2.072406751922 -2.092771158191 -0.166437157953 1.007825032230 H -0.517979577778 -1.287747297966 -0.067385916874 1.007825032230 C 2.031670970432 -0.072640395509 -0.113413935330 12.000000000000 C 3.506777703421 -0.016367293888 -0.121745750545 12.000000000000 C 3.494008527075 -2.441207274627 -0.012386551114 12.000000000000 C 4.214674610055 -1.177377538155 -0.068592116591 12.000000000000 C 2.076218741044 -2.413664802262 -0.028089726735 12.000000000000 H 1.511033211015 -3.355307590059 0.008636548864 1.007825032230 H 3.961315930985 0.977041166991 -0.163021726415 1.007825032230 O 1.367959122277 0.978717111467 -0.129686832203 15.994914619570 N 1.363332560014 -1.307313637598 -0.080855292017 14.003074004430 C 5.638714576224 -1.495530825939 -0.033611040585 12.000000000000 C 4.433820070483 -3.463520497090 0.058275100986 12.000000000000 C 5.755213805774 -2.864473997350 0.047818642539 12.000000000000 H 6.453977721815 -0.771471603275 -0.063316362358 1.007825032230 H 6.688719121635 -3.424841259473 0.100230703299 1.007825032230 H 4.229930134838 -4.532485100033 0.113414733860 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04835 B = 0.00392 C = 0.00363 [cm^-1] Rotational constants: A = 1449.51676 B = 117.64716 C = 108.85113 [MHz] Nuclear repulsion = 1324.768111383870064 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682364 Total Blocks = 4998 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.032 GiB; user supplied 45.817 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46916 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.2331 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.078 [GiB]. Minimum eigenvalue in the overlap matrix is 4.2006275860E-04. Reciprocal condition number of the overlap matrix is 7.0000677960E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00245722002489 -8.57002e+02 7.30563e-05 @DF-RKS iter 1: -856.99909337389056 3.36385e-03 3.36655e-05 DIIS @DF-RKS iter 2: -856.98780189565878 1.12915e-02 2.94850e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99769879162477 -9.89690e-03 1.00923e-04 DIIS/ADIIS @DF-RKS iter 4: -856.99915731501028 -1.45852e-03 1.43780e-05 DIIS @DF-RKS iter 5: -856.99916667757475 -9.36256e-06 1.06947e-05 DIIS @DF-RKS iter 6: -856.99917724565410 -1.05681e-05 4.84538e-06 DIIS @DF-RKS iter 7: -856.99918047173367 -3.22608e-06 1.47330e-06 DIIS @DF-RKS iter 8: -856.99918076848883 -2.96755e-07 4.77378e-07 DIIS @DF-RKS iter 9: -856.99918078023518 -1.17464e-08 3.77708e-07 DIIS @DF-RKS iter 10: -856.99918080034956 -2.01144e-08 9.85398e-08 DIIS @DF-RKS iter 11: -856.99918080177270 -1.42313e-09 1.91159e-08 DIIS @DF-RKS iter 12: -856.99918080174564 2.70575e-11 2.27417e-08 DIIS @DF-RKS iter 13: -856.99918080181760 -7.19638e-11 5.26546e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000113863 ; deviation = 1.139e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136277 2A -14.380740 3A -14.341050 4A -14.337055 5A -10.297751 6A -10.273940 7A -10.255865 8A -10.235984 9A -10.222629 10A -10.219604 11A -10.218369 12A -10.210256 13A -10.209178 14A -10.202278 15A -10.186371 16A -10.184341 17A -10.177547 18A -10.170180 19A -10.164460 20A -10.159080 21A -1.047491 22A -0.992111 23A -0.939249 24A -0.903867 25A -0.883869 26A -0.850524 27A -0.788591 28A -0.767531 29A -0.749370 30A -0.739477 31A -0.693904 32A -0.679856 33A -0.644738 34A -0.635297 35A -0.604509 36A -0.591014 37A -0.570286 38A -0.564365 39A -0.541767 40A -0.536475 41A -0.513203 42A -0.497830 43A -0.493374 44A -0.478613 45A -0.473715 46A -0.455461 47A -0.447737 48A -0.440076 49A -0.437484 50A -0.433621 51A -0.430785 52A -0.406866 53A -0.402323 54A -0.387415 55A -0.384666 56A -0.370011 57A -0.368239 58A -0.361874 59A -0.351627 60A -0.334736 61A -0.330681 62A -0.319557 63A -0.297195 64A -0.279613 65A -0.269150 66A -0.250085 67A -0.237833 68A -0.215661 69A -0.153934 Virtual: 70A -0.139841 71A -0.036218 72A -0.026425 73A 0.024639 74A 0.030641 75A 0.056127 76A 0.058728 77A 0.070206 78A 0.079842 79A 0.086418 80A 0.088665 81A 0.098312 82A 0.100888 83A 0.107061 84A 0.117093 85A 0.118889 86A 0.134903 87A 0.145510 88A 0.150189 89A 0.160950 90A 0.166141 91A 0.168354 92A 0.197703 93A 0.204455 94A 0.221787 95A 0.235444 96A 0.248633 97A 0.252808 98A 0.269661 99A 0.280887 100A 0.286188 101A 0.297026 102A 0.306736 103A 0.318928 104A 0.322361 105A 0.347315 106A 0.371107 107A 0.381126 108A 0.387238 109A 0.392282 110A 0.403857 111A 0.413208 112A 0.415344 113A 0.424606 114A 0.431083 115A 0.441488 116A 0.453991 117A 0.460424 118A 0.471686 119A 0.472961 120A 0.478618 121A 0.482853 122A 0.483231 123A 0.489529 124A 0.495079 125A 0.501086 126A 0.504840 127A 0.509814 128A 0.510639 129A 0.512598 130A 0.520302 131A 0.523133 132A 0.539231 133A 0.541305 134A 0.549561 135A 0.551385 136A 0.562255 137A 0.565617 138A 0.584204 139A 0.587704 140A 0.595600 141A 0.597905 142A 0.606700 143A 0.613819 144A 0.618843 145A 0.620352 146A 0.629603 147A 0.643860 148A 0.652596 149A 0.661914 150A 0.676467 151A 0.681037 152A 0.683107 153A 0.693014 154A 0.698245 155A 0.702216 156A 0.704445 157A 0.717175 158A 0.721263 159A 0.723803 160A 0.734657 161A 0.757668 162A 0.770612 163A 0.802119 164A 0.812048 165A 0.813593 166A 0.832895 167A 0.835022 168A 0.847896 169A 0.858596 170A 0.864933 171A 0.876409 172A 0.884543 173A 0.890753 174A 0.897610 175A 0.912886 176A 0.914606 177A 0.922059 178A 0.927515 179A 0.943586 180A 0.956379 181A 0.962176 182A 0.964559 183A 0.990002 184A 0.993712 185A 1.000637 186A 1.009692 187A 1.016736 188A 1.019199 189A 1.028668 190A 1.032111 191A 1.037654 192A 1.040797 193A 1.049632 194A 1.051548 195A 1.058903 196A 1.064947 197A 1.067781 198A 1.102973 199A 1.110031 200A 1.118663 201A 1.129134 202A 1.153446 203A 1.157251 204A 1.170311 205A 1.181470 206A 1.183422 207A 1.191779 208A 1.204659 209A 1.230190 210A 1.245288 211A 1.248154 212A 1.291361 213A 1.298575 214A 1.314285 215A 1.324276 216A 1.346565 217A 1.363781 218A 1.381066 219A 1.391784 220A 1.405801 221A 1.417179 222A 1.422897 223A 1.437121 224A 1.442965 225A 1.451307 226A 1.471590 227A 1.473856 228A 1.494928 229A 1.498126 230A 1.507253 231A 1.513811 232A 1.524679 233A 1.528479 234A 1.538206 235A 1.545654 236A 1.552433 237A 1.557797 238A 1.558507 239A 1.574186 240A 1.588644 241A 1.596659 242A 1.612065 243A 1.613742 244A 1.624163 245A 1.629366 246A 1.633853 247A 1.638540 248A 1.661948 249A 1.674374 250A 1.678728 251A 1.682785 252A 1.687513 253A 1.690466 254A 1.693763 255A 1.701683 256A 1.705740 257A 1.736351 258A 1.741457 259A 1.745521 260A 1.746152 261A 1.776053 262A 1.781117 263A 1.784558 264A 1.795249 265A 1.801681 266A 1.805992 267A 1.818441 268A 1.820444 269A 1.829307 270A 1.848551 271A 1.869258 272A 1.871656 273A 1.879432 274A 1.883433 275A 1.901162 276A 1.905932 277A 1.929563 278A 1.936197 279A 1.957862 280A 1.970285 281A 2.011339 282A 2.026000 283A 2.035861 284A 2.046064 285A 2.057511 286A 2.060664 287A 2.067485 288A 2.079445 289A 2.092242 290A 2.104111 291A 2.121009 292A 2.132996 293A 2.134734 294A 2.146803 295A 2.153073 296A 2.169627 297A 2.176414 298A 2.194568 299A 2.203775 300A 2.219316 301A 2.242928 302A 2.249860 303A 2.256311 304A 2.278279 305A 2.287372 306A 2.331126 307A 2.371495 308A 2.383033 309A 2.395906 310A 2.422315 311A 2.435771 312A 2.439326 313A 2.451169 314A 2.465318 315A 2.466394 316A 2.478723 317A 2.495447 318A 2.504359 319A 2.507216 320A 2.531803 321A 2.547644 322A 2.604089 323A 2.614781 324A 2.623488 325A 2.660943 326A 2.684410 327A 2.707000 328A 2.712123 329A 2.765276 330A 2.805617 331A 2.808061 332A 2.821766 333A 2.870125 334A 2.928425 335A 2.958226 336A 2.994518 337A 3.006553 338A 3.041658 339A 3.213413 340A 3.260313 341A 3.286489 342A 3.344884 343A 3.391627 344A 3.505715 345A 3.546917 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99918080181760 => Energetics <= Nuclear Repulsion Energy = 1324.7681113838700639 One-Electron Energy = -3790.8812611788907816 Two-Electron Energy = 1707.0418407350928192 DFT Exchange-Correlation Energy = -97.9278717418895610 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9991808018177153 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 : 3.8866678 -2.3645217 1.5221460 Dipole Y : 0.0639323 -1.6129405 -1.5490082 Dipole Z : -0.1812477 0.0711115 -0.1101362 Magnitude : 2.1745080 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:41:37 2023 Module time: user time = 175.41 seconds = 2.92 minutes system time = 0.93 seconds = 0.02 minutes total time = 176 seconds = 2.93 minutes Total time: user time = 11357.93 seconds = 189.30 minutes system time = 71.86 seconds = 1.20 minutes total time = 11448 seconds = 190.80 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:41:37 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.220853602372 -0.074874242452 0.030669594476 12.000000000000 C -3.617767958898 0.023012408654 0.055881125621 12.000000000000 C -3.378504132617 2.485190847221 0.054086805209 12.000000000000 C -4.228937788099 1.282196671868 0.061066708454 12.000000000000 C -2.014998695779 2.323051090372 0.037257329382 12.000000000000 H -6.454127481564 1.085730946802 0.091540978804 1.007825032230 H -6.453597084420 3.766388451983 0.075086226042 1.007825032230 N -1.545185410334 -1.257666090158 0.051222069804 14.003074004430 N -1.466398113159 1.072169786172 0.019086813403 14.003074004430 H -3.939044561787 4.669885946406 0.062050624961 1.007825032230 C -5.559184548943 3.140366304931 0.072666348533 12.000000000000 H -1.298862275825 3.143763734549 0.034289966130 1.007825032230 H -4.207828616737 -0.898860443234 0.081225976347 1.007825032230 C -5.571309405513 1.724318815598 0.075878329285 12.000000000000 C -4.246677950711 3.624282184779 0.062983028002 12.000000000000 H -0.435486550105 0.990506799331 -0.029827853566 1.007825032230 H -2.072406751922 -2.092771158191 -0.166437157953 1.007825032230 H -0.517979577778 -1.287747297966 -0.067385916874 1.007825032230 C 2.031670970432 -0.072640395509 -0.113413935330 12.000000000000 C 3.506777703421 -0.016367293888 -0.121745750545 12.000000000000 C 3.494008527075 -2.441207274627 -0.012386551114 12.000000000000 C 4.214674610055 -1.177377538155 -0.068592116591 12.000000000000 C 2.076218741044 -2.413664802262 -0.028089726735 12.000000000000 H 1.511033211015 -3.355307590059 0.008636548864 1.007825032230 H 3.961315930985 0.977041166991 -0.163021726415 1.007825032230 O 1.367959122277 0.978717111467 -0.129686832203 15.994914619570 N 1.363332560014 -1.307313637598 -0.080855292017 14.003074004430 C 5.638714576224 -1.495530825939 -0.033611040585 12.000000000000 C 4.433820070483 -3.463520497090 0.058275100986 12.000000000000 C 5.755213805774 -2.864473997350 0.047818642539 12.000000000000 H 6.453977721815 -0.771471603275 -0.063316362358 1.007825032230 H 6.688719121635 -3.424841259473 0.100230703299 1.007825032230 H 4.229930134838 -4.532485100033 0.113414733860 1.007825032230 Nuclear repulsion = 1324.768111383870064 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682364 Total Blocks = 4998 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000218247332 0.001258479065 0.000079499377 2 0.002320977817 0.002208802967 0.000079750527 3 0.000781995886 0.000477400324 0.000024769583 4 -0.000698007987 -0.001481589076 0.000045713810 5 0.000908341385 0.001208208674 0.000042508604 6 -0.000351134258 -0.000506292556 0.000277443166 7 -0.000531100701 0.000134281365 -0.000228405712 8 0.000084092981 0.000074744751 0.000203475918 9 0.000633968107 -0.002185470027 -0.000150348295 10 0.000092916685 0.000970331839 0.000133934746 11 0.001223058226 -0.001137348579 -0.000152706655 12 -0.000727530840 -0.000630255118 0.000307529398 13 -0.001075561849 -0.001510544469 0.000332421070 14 0.000036146159 0.002399182514 -0.000026825416 15 -0.001831806165 -0.001401137282 -0.000093567967 16 -0.000957523039 0.000389866843 -0.000374871599 17 0.000096892987 -0.000405921740 -0.000476280211 18 0.000136310995 -0.000172406705 -0.000383857644 19 0.000212160032 0.000493515132 -0.000026673395 20 0.001571383867 -0.001942475715 0.000126127158 21 0.000698536940 0.002330810424 -0.000159860853 22 -0.000760431819 -0.001327819938 -0.000119685713 23 0.001045321967 -0.000165328245 0.000120747529 24 -0.000792830209 -0.000130780145 0.000069000259 25 0.000434538928 0.000928586946 -0.000173083235 26 -0.000410975805 0.000227919270 0.000334532543 27 -0.001144995319 0.000430091500 0.000016682733 28 -0.002852289231 0.000580524965 -0.000110027945 29 -0.000303819868 -0.001029092353 0.000009880069 30 0.000126840008 -0.000995296946 0.000216204011 31 0.001387911230 0.000709736334 -0.000166108364 32 0.000296644554 -0.000146081651 0.000291678213 33 0.000373074377 0.000312841978 -0.000078116966 *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:42:40 2023 Module time: user time = 61.44 seconds = 1.02 minutes system time = 0.56 seconds = 0.01 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 11419.38 seconds = 190.32 minutes system time = 72.42 seconds = 1.21 minutes total time = 11511 seconds = 191.85 minutes ----------------------------------------- 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 -4.19680507 -0.14149181 0.05795713 6.000000 12.000000 -6.83659063 0.04348715 0.10560002 6.000000 12.000000 -6.38444752 4.69633007 0.10220925 6.000000 12.000000 -7.99153422 2.42300055 0.11539935 6.000000 12.000000 -3.80779568 4.38993034 0.07040615 1.000000 1.007825 -12.19653332 2.05173414 0.17298738 1.000000 1.007825 -12.19553101 7.11744266 0.14189240 7.000000 14.003074 -2.91997724 -2.37664447 0.09679568 7.000000 14.003074 -2.77109082 2.02610726 0.03606885 1.000000 1.007825 -7.44371542 8.82480548 0.11725869 6.000000 12.000000 -10.50533628 5.93443225 0.13731950 1.000000 1.007825 -2.45449398 5.94085246 0.06479864 1.000000 1.007825 -7.95164367 -1.69860006 0.15349485 6.000000 12.000000 -10.52824894 3.25849031 0.14338926 6.000000 12.000000 -8.02505827 6.84890073 0.11902067 1.000000 1.007825 -0.82295031 1.87178658 -0.05636647 1.000000 1.007825 -3.91628118 -3.95476433 -0.31452065 1.000000 1.007825 -0.97883954 -2.43348971 -0.12734093 6.000000 12.000000 3.83930171 -0.13727045 -0.21432128 6.000000 12.000000 6.62684944 -0.03092970 -0.23006613 6.000000 12.000000 6.60271920 -4.61321316 -0.02340719 6.000000 12.000000 7.96458072 -2.22492109 -0.12962031 6.000000 12.000000 3.92348480 -4.56116543 -0.05308189 1.000000 1.007825 2.85543894 -6.34061241 0.01632071 1.000000 1.007825 7.48580221 1.84634022 -0.30806642 8.000000 15.994915 2.58506809 1.84950729 -0.24507259 7.000000 14.003074 2.57632516 -2.47046474 -0.15279436 6.000000 12.000000 10.65562625 -2.82614367 -0.06351566 6.000000 12.000000 8.37870562 -6.54510517 0.11012398 6.000000 12.000000 10.87577789 -5.41307135 0.09036414 1.000000 1.007825 12.19625031 -1.45787004 -0.11965058 1.000000 1.007825 12.63984727 -6.47201200 0.18940858 1.000000 1.007825 7.99340948 -8.56515551 0.21432279 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.196805 -2.220854 Y(1) = -0.141492 -0.074874 Z(1) = 0.057957 0.030670 X(2) = -6.836591 -3.617768 Y(2) = 0.043487 0.023012 Z(2) = 0.105600 0.055881 X(3) = -6.384448 -3.378504 Y(3) = 4.696330 2.485191 Z(3) = 0.102209 0.054087 X(4) = -7.991534 -4.228938 Y(4) = 2.423001 1.282197 Z(4) = 0.115399 0.061067 X(5) = -3.807796 -2.014999 Y(5) = 4.389930 2.323051 Z(5) = 0.070406 0.037257 X(6) = -12.196533 -6.454127 Y(6) = 2.051734 1.085731 Z(6) = 0.172987 0.091541 X(7) = -12.195531 -6.453597 Y(7) = 7.117443 3.766388 Z(7) = 0.141892 0.075086 X(8) = -2.919977 -1.545185 Y(8) = -2.376644 -1.257666 Z(8) = 0.096796 0.051222 X(9) = -2.771091 -1.466398 Y(9) = 2.026107 1.072170 Z(9) = 0.036069 0.019087 X(10) = -7.443715 -3.939045 Y(10) = 8.824805 4.669886 Z(10) = 0.117259 0.062051 X(11) = -10.505336 -5.559185 Y(11) = 5.934432 3.140366 Z(11) = 0.137319 0.072666 X(12) = -2.454494 -1.298862 Y(12) = 5.940852 3.143764 Z(12) = 0.064799 0.034290 X(13) = -7.951644 -4.207829 Y(13) = -1.698600 -0.898860 Z(13) = 0.153495 0.081226 X(14) = -10.528249 -5.571309 Y(14) = 3.258490 1.724319 Z(14) = 0.143389 0.075878 X(15) = -8.025058 -4.246678 Y(15) = 6.848901 3.624282 Z(15) = 0.119021 0.062983 X(16) = -0.822950 -0.435487 Y(16) = 1.871787 0.990507 Z(16) = -0.056366 -0.029828 X(17) = -3.916281 -2.072407 Y(17) = -3.954764 -2.092771 Z(17) = -0.314521 -0.166437 X(18) = -0.978840 -0.517980 Y(18) = -2.433490 -1.287747 Z(18) = -0.127341 -0.067386 X(19) = 3.839302 2.031671 Y(19) = -0.137270 -0.072640 Z(19) = -0.214321 -0.113414 X(20) = 6.626849 3.506778 Y(20) = -0.030930 -0.016367 Z(20) = -0.230066 -0.121746 X(21) = 6.602719 3.494009 Y(21) = -4.613213 -2.441207 Z(21) = -0.023407 -0.012387 X(22) = 7.964581 4.214675 Y(22) = -2.224921 -1.177378 Z(22) = -0.129620 -0.068592 X(23) = 3.923485 2.076219 Y(23) = -4.561165 -2.413665 Z(23) = -0.053082 -0.028090 X(24) = 2.855439 1.511033 Y(24) = -6.340612 -3.355308 Z(24) = 0.016321 0.008637 X(25) = 7.485802 3.961316 Y(25) = 1.846340 0.977041 Z(25) = -0.308066 -0.163022 X(26) = 2.585068 1.367959 Y(26) = 1.849507 0.978717 Z(26) = -0.245073 -0.129687 X(27) = 2.576325 1.363333 Y(27) = -2.470465 -1.307314 Z(27) = -0.152794 -0.080855 X(28) = 10.655626 5.638715 Y(28) = -2.826144 -1.495531 Z(28) = -0.063516 -0.033611 X(29) = 8.378706 4.433820 Y(29) = -6.545105 -3.463520 Z(29) = 0.110124 0.058275 X(30) = 10.875778 5.755214 Y(30) = -5.413071 -2.864474 Z(30) = 0.090364 0.047819 X(31) = 12.196250 6.453978 Y(31) = -1.457870 -0.771472 Z(31) = -0.119651 -0.063316 X(32) = 12.639847 6.688719 Y(32) = -6.472012 -3.424841 Z(32) = 0.189409 0.100231 X(33) = 7.993409 4.229930 Y(33) = -8.565156 -4.532485 Z(33) = 0.214323 0.113415 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.22085 0.00180 -0.00196 -2.22281 Y(1) -0.07487 -0.01037 0.00351 -0.07136 Z(1) 0.03067 -0.00065 0.00014 0.03081 X(2) -3.61777 -0.01912 -0.00281 -3.62058 Y(2) 0.02301 -0.01820 0.00268 0.02569 Z(2) 0.05588 -0.00066 0.00089 0.05677 X(3) -3.37850 -0.00644 -0.00079 -3.37929 Y(3) 2.48519 -0.00393 0.00380 2.48899 Z(3) 0.05409 -0.00020 -0.00189 0.05220 X(4) -4.22894 0.00575 0.00117 -4.22777 Y(4) 1.28220 0.01221 0.00559 1.28779 Z(4) 0.06107 -0.00038 0.00039 0.06145 X(5) -2.01500 -0.00748 -0.00173 -2.01672 Y(5) 2.32305 -0.00995 0.00402 2.32707 Z(5) 0.03726 -0.00035 -0.00131 0.03594 X(6) -6.45413 0.00289 0.00081 -6.45332 Y(6) 1.08573 0.00417 0.00391 1.08964 Z(6) 0.09154 -0.00229 0.00075 0.09229 X(7) -6.45360 0.00438 -0.00027 -6.45387 Y(7) 3.76639 -0.00111 0.00435 3.77074 Z(7) 0.07509 0.00188 0.00011 0.07519 X(8) -1.54519 -0.00069 -0.00149 -1.54668 Y(8) -1.25767 -0.00062 0.00382 -1.25385 Z(8) 0.05122 -0.00168 -0.00214 0.04908 X(9) -1.46640 -0.00522 -0.00123 -1.46763 Y(9) 1.07217 0.01801 0.00513 1.07730 Z(9) 0.01909 0.00124 0.00143 0.02051 X(10) -3.93904 -0.00077 -0.00021 -3.93925 Y(10) 4.66989 -0.00799 0.00272 4.67261 Z(10) 0.06205 -0.00110 -0.00504 0.05701 X(11) -5.55918 -0.01008 0.00040 -5.55878 Y(11) 3.14037 0.00937 0.00421 3.14458 Z(11) 0.07267 0.00126 -0.00102 0.07164 X(12) -1.29886 0.00599 -0.00045 -1.29931 Y(12) 3.14376 0.00519 0.00457 3.14833 Z(12) 0.03429 -0.00253 -0.00370 0.03059 X(13) -4.20783 0.00886 -0.00022 -4.20805 Y(13) -0.89886 0.01244 0.00510 -0.89376 Z(13) 0.08123 -0.00274 0.00173 0.08295 X(14) -5.57131 -0.00030 -0.00092 -5.57223 Y(14) 1.72432 -0.01977 0.00240 1.72671 Z(14) 0.07588 0.00022 0.00146 0.07734 X(15) -4.24668 0.01509 -0.00022 -4.24690 Y(15) 3.62428 0.01154 0.00488 3.62916 Z(15) 0.06298 0.00077 -0.00246 0.06052 X(16) -0.43549 0.00789 0.00025 -0.43524 Y(16) 0.99051 -0.00321 0.00199 0.99250 Z(16) -0.02983 0.00309 0.00644 -0.02339 X(17) -2.07241 -0.00080 -0.00348 -2.07589 Y(17) -2.09277 0.00334 0.00601 -2.08677 Z(17) -0.16644 0.00392 -0.00573 -0.17217 X(18) -0.51798 -0.00112 -0.00264 -0.52062 Y(18) -1.28775 0.00142 0.00254 -1.28520 Z(18) -0.06739 0.00316 -0.00600 -0.07339 X(19) 2.03167 -0.00175 -0.00331 2.02836 Y(19) -0.07264 -0.00407 -0.00939 -0.08204 Z(19) -0.11341 0.00022 0.00108 -0.11233 X(20) 3.50678 -0.01295 -0.00561 3.50116 Y(20) -0.01637 0.01600 -0.00243 -0.01879 Z(20) -0.12175 -0.00104 0.00206 -0.11969 X(21) 3.49401 -0.00576 0.00327 3.49728 Y(21) -2.44121 -0.01920 -0.00665 -2.44785 Z(21) -0.01239 0.00132 0.00026 -0.01212 X(22) 4.21467 0.00626 -0.00017 4.21450 Y(22) -1.17738 0.01094 0.00005 -1.17733 Z(22) -0.06859 0.00099 0.00088 -0.06771 X(23) 2.07622 -0.00861 0.00355 2.07977 Y(23) -2.41366 0.00136 -0.00826 -2.42193 Z(23) -0.02809 -0.00099 0.00027 -0.02782 X(24) 1.51103 0.00653 0.00913 1.52016 Y(24) -3.35531 0.00108 -0.01076 -3.36607 Z(24) 0.00864 -0.00057 0.00489 0.01353 X(25) 3.96132 -0.00358 -0.01015 3.95117 Y(25) 0.97704 -0.00765 -0.00212 0.97492 Z(25) -0.16302 0.00143 0.00498 -0.15804 X(26) 1.36796 0.00339 -0.00575 1.36221 Y(26) 0.97872 -0.00188 -0.01150 0.96721 Z(26) -0.12969 -0.00276 0.00414 -0.12554 X(27) 1.36333 0.00943 0.00176 1.36509 Y(27) -1.30731 -0.00354 -0.01158 -1.31890 Z(27) -0.08086 -0.00014 -0.00067 -0.08153 X(28) 5.63871 0.02350 0.00198 5.64070 Y(28) -1.49553 -0.00478 0.00443 -1.49110 Z(28) -0.03361 0.00091 -0.00086 -0.03447 X(29) 4.43382 0.00250 0.00906 4.44288 Y(29) -3.46352 0.00848 0.00045 -3.46307 Z(29) 0.05828 -0.00008 -0.00048 0.05779 X(30) 5.75521 -0.00104 0.00609 5.76131 Y(30) -2.86447 0.00820 0.00600 -2.85847 Z(30) 0.04782 -0.00178 -0.00311 0.04471 X(31) 6.45398 -0.01143 -0.00351 6.45046 Y(31) -0.77147 -0.00585 0.00761 -0.76386 Z(31) -0.06332 0.00137 -0.00160 -0.06492 X(32) 6.68872 -0.00244 0.00754 6.69626 Y(32) -3.42484 0.00120 0.00836 -3.41648 Z(32) 0.10023 -0.00240 -0.00384 0.09639 X(33) 4.22993 -0.00307 0.01049 4.24042 Y(33) -4.53249 -0.00258 0.00021 -4.53228 Z(33) 0.11341 0.00064 -0.00292 0.11050 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 44 -856.99918080 -9.54e-05 2.85e-03 8.89e-04 o 2.19e-02 8.49e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2228145793 -0.0713648789 0.0308058993 C -3.6205756430 0.0256907464 0.0567737224 C -3.3792937760 2.4889868015 0.0522009955 C -4.2277720381 1.2877880897 0.0614525037 C -2.0167248454 2.3270733720 0.0359423517 H -6.4533169912 1.0896442507 0.0922909531 H -6.4538667839 3.7707359474 0.0751926422 N -1.5466799369 -1.2538502036 0.0490837563 N -1.4676294484 1.0773046156 0.0205148560 H -3.9392528774 4.6726067453 0.0570142005 C -5.5587825464 3.1445759981 0.0716419345 H -1.2993096671 3.1483293742 0.0305928201 H -4.2080518528 -0.8937632908 0.0829516584 C -5.5722343229 1.7267145030 0.0773412792 C -4.2469005811 3.6291624187 0.0605194598 H -0.4352366331 0.9925006025 -0.0233927155 H -2.0758882208 -2.0867655299 -0.1721667385 H -0.5206216994 -1.2852033222 -0.0733889403 C 2.0283600659 -0.0820353645 -0.1123320356 C 3.5011648317 -0.0187935104 -0.1196867513 C 3.4972785846 -2.4478549076 -0.0121224712 C 4.2145047218 -1.1773280383 -0.0677136049 C 2.0797701240 -2.4219285661 -0.0278243962 H 1.5201638622 -3.3660672620 0.0135250961 H 3.9511708955 0.9749193175 -0.1580376402 O 1.3622119378 0.9672141414 -0.1255418953 N 1.3650877178 -1.3188971354 -0.0815253809 C 5.6406955428 -1.4911049314 -0.0344728851 C 4.4428848854 -3.4630680561 0.0577942067 C 5.7613083969 -2.8584706482 0.0447089308 H 6.4504637491 -0.7638595652 -0.0649193656 H 6.6962572326 -3.4164823255 0.0963898021 H 4.2404188225 -4.5322784432 0.1104974580 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.222806490795 -0.071354527735 0.030834875005 C -3.620567554454 0.025701097571 0.056802698025 C -3.379285687496 2.488997152652 0.052229971178 C -4.227763949511 1.287798440853 0.061481479344 C -2.016716756904 2.327083723240 0.035971327356 H -6.453308902650 1.089654601913 0.092319928739 H -6.453858695333 3.770746298633 0.075221617916 N -1.546671848397 -1.253839852375 0.049112732000 N -1.467621359872 1.077314966843 0.020543831715 H -3.939244788853 4.672617096519 0.057043176204 C -5.558774457866 3.144586349260 0.071670910151 H -1.299301578577 3.148339725377 0.030621795722 H -4.208043764234 -0.893752939647 0.082980634047 C -5.572226234372 1.726724854152 0.077370254906 C -4.246892492553 3.629172769940 0.060548435424 H -0.435228544570 0.992510953741 -0.023363739864 H -2.075880132216 -2.086755178754 -0.172137762830 H -0.520613610836 -1.285192971041 -0.073359964676 C 2.028368154399 -0.082025013287 -0.112303059974 C 3.501172920203 -0.018783159179 -0.119657775648 C 3.497286673185 -2.447844556453 -0.012093495550 C 4.214512810374 -1.177317687088 -0.067684629243 C 2.079778212512 -2.421918214869 -0.027795420495 H 1.520171950724 -3.366056910817 0.013554071780 H 3.951178984028 0.974929668726 -0.158008664579 O 1.362220026310 0.967224492563 -0.125512919588 N 1.365095806302 -1.318886784242 -0.081496405211 C 5.640703631325 -1.491094580255 -0.034443909468 C 4.442892973892 -3.463057704895 0.057823182334 C 5.761316485490 -2.858460296974 0.044737906469 H 6.450471837605 -0.763849214020 -0.064890389962 H 6.696265321145 -3.416471974302 0.096418777751 H 4.240426911059 -4.532268092000 0.110526433679 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:42:40 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.222806490795 -0.071354527735 0.030834875005 12.000000000000 C -3.620567554454 0.025701097571 0.056802698025 12.000000000000 C -3.379285687496 2.488997152652 0.052229971178 12.000000000000 C -4.227763949511 1.287798440853 0.061481479344 12.000000000000 C -2.016716756904 2.327083723240 0.035971327356 12.000000000000 H -6.453308902650 1.089654601913 0.092319928739 1.007825032230 H -6.453858695333 3.770746298633 0.075221617916 1.007825032230 N -1.546671848397 -1.253839852375 0.049112732000 14.003074004430 N -1.467621359872 1.077314966843 0.020543831715 14.003074004430 H -3.939244788853 4.672617096519 0.057043176204 1.007825032230 C -5.558774457866 3.144586349260 0.071670910151 12.000000000000 H -1.299301578577 3.148339725377 0.030621795722 1.007825032230 H -4.208043764234 -0.893752939647 0.082980634047 1.007825032230 C -5.572226234372 1.726724854152 0.077370254906 12.000000000000 C -4.246892492553 3.629172769940 0.060548435424 12.000000000000 H -0.435228544570 0.992510953741 -0.023363739864 1.007825032230 H -2.075880132216 -2.086755178754 -0.172137762830 1.007825032230 H -0.520613610836 -1.285192971041 -0.073359964676 1.007825032230 C 2.028368154399 -0.082025013287 -0.112303059974 12.000000000000 C 3.501172920203 -0.018783159179 -0.119657775648 12.000000000000 C 3.497286673185 -2.447844556453 -0.012093495550 12.000000000000 C 4.214512810374 -1.177317687088 -0.067684629243 12.000000000000 C 2.079778212512 -2.421918214869 -0.027795420495 12.000000000000 H 1.520171950724 -3.366056910817 0.013554071780 1.007825032230 H 3.951178984028 0.974929668726 -0.158008664579 1.007825032230 O 1.362220026310 0.967224492563 -0.125512919588 15.994914619570 N 1.365095806302 -1.318886784242 -0.081496405211 14.003074004430 C 5.640703631325 -1.491094580255 -0.034443909468 12.000000000000 C 4.442892973892 -3.463057704895 0.057823182334 12.000000000000 C 5.761316485490 -2.858460296974 0.044737906469 12.000000000000 H 6.450471837605 -0.763849214020 -0.064890389962 1.007825032230 H 6.696265321145 -3.416471974302 0.096418777751 1.007825032230 H 4.240426911059 -4.532268092000 0.110526433679 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04844 B = 0.00392 C = 0.00363 [cm^-1] Rotational constants: A = 1452.07525 B = 117.51530 C = 108.75136 [MHz] Nuclear repulsion = 1324.667988744229888 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682354 Total Blocks = 5006 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.031 GiB; user supplied 45.817 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46916 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.2668 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.078 [GiB]. Minimum eigenvalue in the overlap matrix is 4.2131949148E-04. Reciprocal condition number of the overlap matrix is 7.0202360601E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00224122510508 -8.57002e+02 7.21679e-05 @DF-RKS iter 1: -856.99917012228821 3.07110e-03 2.46376e-05 DIIS @DF-RKS iter 2: -856.98412114112887 1.50490e-02 3.31375e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99915314683369 -1.50320e-02 3.35455e-05 DIIS @DF-RKS iter 4: -856.99921765270278 -6.45059e-05 1.21302e-05 DIIS @DF-RKS iter 5: -856.99923336179359 -1.57091e-05 4.56010e-06 DIIS @DF-RKS iter 6: -856.99923550331823 -2.14152e-06 1.42909e-06 DIIS @DF-RKS iter 7: -856.99923576957463 -2.66256e-07 4.16792e-07 DIIS @DF-RKS iter 8: -856.99923576101617 8.55846e-09 4.44914e-07 DIIS @DF-RKS iter 9: -856.99923578437142 -2.33553e-08 1.68133e-07 DIIS @DF-RKS iter 10: -856.99923578844732 -4.07590e-09 5.50183e-08 DIIS @DF-RKS iter 11: -856.99923578855908 -1.11754e-10 4.50981e-08 DIIS @DF-RKS iter 12: -856.99923578885830 -2.99224e-10 6.24324e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000131143 ; deviation = 1.311e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136376 2A -14.380626 3A -14.341144 4A -14.336993 5A -10.297678 6A -10.273929 7A -10.255728 8A -10.235993 9A -10.222482 10A -10.219250 11A -10.218519 12A -10.210220 13A -10.209015 14A -10.202281 15A -10.186166 16A -10.184247 17A -10.177304 18A -10.170124 19A -10.164190 20A -10.158878 21A -1.048003 22A -0.991734 23A -0.939663 24A -0.904048 25A -0.883740 26A -0.850395 27A -0.788597 28A -0.767379 29A -0.749586 30A -0.739324 31A -0.694175 32A -0.679683 33A -0.644757 34A -0.635277 35A -0.604349 36A -0.591099 37A -0.570332 38A -0.564305 39A -0.541931 40A -0.536469 41A -0.513333 42A -0.498044 43A -0.493558 44A -0.478614 45A -0.473859 46A -0.455459 47A -0.448117 48A -0.440299 49A -0.437792 50A -0.433666 51A -0.430616 52A -0.407290 53A -0.402277 54A -0.387394 55A -0.384294 56A -0.369809 57A -0.367594 58A -0.361637 59A -0.351549 60A -0.335098 61A -0.331310 62A -0.319604 63A -0.297227 64A -0.279569 65A -0.269159 66A -0.249973 67A -0.238037 68A -0.215456 69A -0.153870 Virtual: 70A -0.139774 71A -0.035964 72A -0.026249 73A 0.024587 74A 0.030539 75A 0.056345 76A 0.059139 77A 0.070271 78A 0.079973 79A 0.086678 80A 0.088485 81A 0.098025 82A 0.101080 83A 0.107324 84A 0.117369 85A 0.119119 86A 0.135021 87A 0.145770 88A 0.150128 89A 0.160925 90A 0.166333 91A 0.168446 92A 0.197350 93A 0.204536 94A 0.221803 95A 0.235495 96A 0.248368 97A 0.253058 98A 0.269622 99A 0.281253 100A 0.286147 101A 0.297138 102A 0.306807 103A 0.318836 104A 0.322696 105A 0.347698 106A 0.371115 107A 0.381127 108A 0.387091 109A 0.392284 110A 0.403575 111A 0.413227 112A 0.415511 113A 0.424911 114A 0.431019 115A 0.441611 116A 0.454047 117A 0.460563 118A 0.471567 119A 0.472832 120A 0.478901 121A 0.482862 122A 0.483243 123A 0.489177 124A 0.495050 125A 0.501135 126A 0.504898 127A 0.510067 128A 0.510720 129A 0.512872 130A 0.520652 131A 0.523494 132A 0.539231 133A 0.541448 134A 0.549728 135A 0.551338 136A 0.562569 137A 0.565785 138A 0.584198 139A 0.587924 140A 0.595740 141A 0.597912 142A 0.606668 143A 0.613863 144A 0.618680 145A 0.620419 146A 0.630005 147A 0.643982 148A 0.652548 149A 0.662058 150A 0.676879 151A 0.680892 152A 0.683481 153A 0.693390 154A 0.698341 155A 0.702076 156A 0.704683 157A 0.717492 158A 0.721116 159A 0.723998 160A 0.734786 161A 0.757438 162A 0.771122 163A 0.801727 164A 0.811523 165A 0.813942 166A 0.832542 167A 0.835237 168A 0.847805 169A 0.858470 170A 0.864888 171A 0.876265 172A 0.884608 173A 0.890889 174A 0.897857 175A 0.912971 176A 0.914663 177A 0.922182 178A 0.927682 179A 0.943248 180A 0.956906 181A 0.962420 182A 0.964293 183A 0.989750 184A 0.993698 185A 1.000494 186A 1.009409 187A 1.016573 188A 1.019100 189A 1.028334 190A 1.032170 191A 1.038050 192A 1.041074 193A 1.049628 194A 1.051303 195A 1.059260 196A 1.064603 197A 1.066954 198A 1.102825 199A 1.110471 200A 1.119181 201A 1.129481 202A 1.152952 203A 1.157936 204A 1.170564 205A 1.181265 206A 1.183875 207A 1.191487 208A 1.205244 209A 1.230341 210A 1.245297 211A 1.247635 212A 1.291584 213A 1.298727 214A 1.313779 215A 1.324593 216A 1.347003 217A 1.364146 218A 1.381312 219A 1.391769 220A 1.406508 221A 1.417417 222A 1.423253 223A 1.437111 224A 1.443532 225A 1.451335 226A 1.471750 227A 1.473727 228A 1.495207 229A 1.498252 230A 1.506940 231A 1.514215 232A 1.524706 233A 1.528335 234A 1.538370 235A 1.545768 236A 1.552322 237A 1.557692 238A 1.558877 239A 1.574431 240A 1.588622 241A 1.597707 242A 1.612125 243A 1.613863 244A 1.624083 245A 1.628438 246A 1.633577 247A 1.639236 248A 1.661904 249A 1.673933 250A 1.679294 251A 1.683414 252A 1.687432 253A 1.690031 254A 1.694374 255A 1.701816 256A 1.706290 257A 1.735851 258A 1.740924 259A 1.746059 260A 1.746328 261A 1.776535 262A 1.781969 263A 1.784583 264A 1.795538 265A 1.801339 266A 1.805748 267A 1.818603 268A 1.820035 269A 1.829676 270A 1.848151 271A 1.869864 272A 1.872008 273A 1.879403 274A 1.884490 275A 1.901591 276A 1.906652 277A 1.930553 278A 1.936820 279A 1.957771 280A 1.970159 281A 2.011077 282A 2.025946 283A 2.036563 284A 2.045520 285A 2.057118 286A 2.061264 287A 2.067979 288A 2.080769 289A 2.092662 290A 2.105100 291A 2.120084 292A 2.133353 293A 2.135811 294A 2.148199 295A 2.153209 296A 2.170760 297A 2.176460 298A 2.194321 299A 2.203873 300A 2.220702 301A 2.242627 302A 2.250559 303A 2.256962 304A 2.279080 305A 2.288221 306A 2.330908 307A 2.372620 308A 2.383989 309A 2.396846 310A 2.423547 311A 2.435836 312A 2.440539 313A 2.452122 314A 2.465310 315A 2.467391 316A 2.480214 317A 2.495328 318A 2.505735 319A 2.507687 320A 2.532548 321A 2.547668 322A 2.603882 323A 2.615691 324A 2.624472 325A 2.661549 326A 2.685447 327A 2.707683 328A 2.712810 329A 2.764489 330A 2.807633 331A 2.809000 332A 2.821793 333A 2.871069 334A 2.928785 335A 2.957530 336A 2.996011 337A 3.008487 338A 3.042143 339A 3.215147 340A 3.261994 341A 3.286772 342A 3.344827 343A 3.393287 344A 3.506904 345A 3.547135 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99923578885830 => Energetics <= Nuclear Repulsion Energy = 1324.6679887442298877 One-Electron Energy = -3790.6790891017353715 Two-Electron Energy = 1706.9430052075024378 DFT Exchange-Correlation Energy = -97.9311406388550836 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9992357888584138 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 : 3.8867982 -2.3576170 1.5291812 Dipole Y : 0.0356519 -1.5805344 -1.5448826 Dipole Z : -0.1761859 0.0621723 -0.1140136 Magnitude : 2.1767077 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:45:29 2023 Module time: user time = 168.10 seconds = 2.80 minutes system time = 0.89 seconds = 0.01 minutes total time = 169 seconds = 2.82 minutes Total time: user time = 11587.74 seconds = 193.13 minutes system time = 73.31 seconds = 1.22 minutes total time = 11680 seconds = 194.67 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:45:29 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.222806490795 -0.071354527735 0.030834875005 12.000000000000 C -3.620567554454 0.025701097571 0.056802698025 12.000000000000 C -3.379285687496 2.488997152652 0.052229971178 12.000000000000 C -4.227763949511 1.287798440853 0.061481479344 12.000000000000 C -2.016716756904 2.327083723240 0.035971327356 12.000000000000 H -6.453308902650 1.089654601913 0.092319928739 1.007825032230 H -6.453858695333 3.770746298633 0.075221617916 1.007825032230 N -1.546671848397 -1.253839852375 0.049112732000 14.003074004430 N -1.467621359872 1.077314966843 0.020543831715 14.003074004430 H -3.939244788853 4.672617096519 0.057043176204 1.007825032230 C -5.558774457866 3.144586349260 0.071670910151 12.000000000000 H -1.299301578577 3.148339725377 0.030621795722 1.007825032230 H -4.208043764234 -0.893752939647 0.082980634047 1.007825032230 C -5.572226234372 1.726724854152 0.077370254906 12.000000000000 C -4.246892492553 3.629172769940 0.060548435424 12.000000000000 H -0.435228544570 0.992510953741 -0.023363739864 1.007825032230 H -2.075880132216 -2.086755178754 -0.172137762830 1.007825032230 H -0.520613610836 -1.285192971041 -0.073359964676 1.007825032230 C 2.028368154399 -0.082025013287 -0.112303059974 12.000000000000 C 3.501172920203 -0.018783159179 -0.119657775648 12.000000000000 C 3.497286673185 -2.447844556453 -0.012093495550 12.000000000000 C 4.214512810374 -1.177317687088 -0.067684629243 12.000000000000 C 2.079778212512 -2.421918214869 -0.027795420495 12.000000000000 H 1.520171950724 -3.366056910817 0.013554071780 1.007825032230 H 3.951178984028 0.974929668726 -0.158008664579 1.007825032230 O 1.362220026310 0.967224492563 -0.125512919588 15.994914619570 N 1.365095806302 -1.318886784242 -0.081496405211 14.003074004430 C 5.640703631325 -1.491094580255 -0.034443909468 12.000000000000 C 4.442892973892 -3.463057704895 0.057823182334 12.000000000000 C 5.761316485490 -2.858460296974 0.044737906469 12.000000000000 H 6.450471837605 -0.763849214020 -0.064890389962 1.007825032230 H 6.696265321145 -3.416471974302 0.096418777751 1.007825032230 H 4.240426911059 -4.532268092000 0.110526433679 1.007825032230 Nuclear repulsion = 1324.667988744229888 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682354 Total Blocks = 5006 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000227306720 0.000218730834 0.000037844096 2 -0.000548053717 -0.000679033223 0.000185004219 3 0.000890957332 -0.000580323125 -0.000034829821 4 0.001610073146 0.000715448826 -0.000059452363 5 -0.000728792262 0.000274770218 0.000028546246 6 0.000807032509 0.000442299990 0.000173472926 7 -0.000852653858 0.000318850532 -0.000160722971 8 0.000566452839 0.000056839538 0.000157269309 9 0.000327887654 -0.000111567316 -0.000114541044 10 -0.000263840764 -0.000364679166 0.000089711241 11 0.002258185589 -0.000440217661 -0.000333102625 12 -0.000074160716 -0.000107182536 0.000193747062 13 0.000338737507 0.000162952572 0.000321451302 14 -0.002516639336 -0.000420835694 0.000203959753 15 -0.001416243004 0.000485369390 0.000056430599 16 0.000071014857 0.000100592367 -0.000158594248 17 -0.000101337626 -0.000205698668 -0.000505673645 18 -0.000202433661 -0.000003662788 -0.000455666050 19 0.000106140466 0.000693053284 -0.000201668703 20 0.000322832349 0.000157192896 0.000037366268 21 -0.001001982844 -0.001582282101 -0.000075141871 22 0.000096888131 0.000114611251 -0.000038517452 23 0.000087773557 0.001553191562 -0.000228399119 24 -0.000149611828 0.000048444588 0.000304630461 25 -0.000015900071 -0.000131891110 -0.000059961662 26 0.000395856368 -0.000485353429 0.000414332404 27 0.000302986801 -0.000672595813 0.000068664659 28 -0.000694733773 0.000099078553 -0.000014578142 29 0.000462182197 -0.000124535118 0.000308120561 30 -0.000450954733 0.000090987711 -0.000152145653 31 0.000244550799 -0.000023667677 -0.000162562771 32 0.000226162808 -0.000194313511 0.000355982268 33 -0.000059561635 0.000552397049 -0.000187939455 *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:46:32 2023 Module time: user time = 62.08 seconds = 1.03 minutes system time = 0.58 seconds = 0.01 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 11649.82 seconds = 194.16 minutes system time = 73.89 seconds = 1.23 minutes total time = 11743 seconds = 195.72 minutes ----------------------------------------- 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 -4.20049550 -0.13484052 0.05826947 6.000000 12.000000 -6.84188110 0.04856804 0.10734154 6.000000 12.000000 -6.38592445 4.70352295 0.09870034 6.000000 12.000000 -7.98931599 2.43358636 0.11618316 6.000000 12.000000 -3.81104234 4.39755091 0.06797596 1.000000 1.007825 -12.19498643 2.05914877 0.17445938 1.000000 1.007825 -12.19602539 7.12567779 0.14214826 7.000000 14.003074 -2.92278620 -2.36941393 0.09280961 7.000000 14.003074 -2.77340243 2.03583024 0.03882222 1.000000 1.007825 -7.44409379 8.82996660 0.10779598 6.000000 12.000000 -10.50456132 5.94240698 0.13543839 1.000000 1.007825 -2.45532414 5.94949983 0.05786681 1.000000 1.007825 -7.95205024 -1.68894828 0.15681067 6.000000 12.000000 -10.52998149 3.26303707 0.14620859 6.000000 12.000000 -8.02546370 6.85814260 0.11441996 1.000000 1.007825 -0.82246275 1.87557388 -0.04415107 1.000000 1.007825 -3.92284492 -3.94339578 -0.32529323 1.000000 1.007825 -0.98381714 -2.42866273 -0.13863024 6.000000 12.000000 3.83306029 -0.15500481 -0.21222203 6.000000 12.000000 6.61625794 -0.03549503 -0.22612042 6.000000 12.000000 6.60891399 -4.62575581 -0.02285339 6.000000 12.000000 7.96427496 -2.22480799 -0.12790541 6.000000 12.000000 3.93021122 -4.57676212 -0.05252573 1.000000 1.007825 2.87270865 -6.36092568 0.02561348 1.000000 1.007825 7.46664615 1.84235007 -0.29859310 8.000000 15.994915 2.57422277 1.82778939 -0.23718504 7.000000 14.003074 2.57965721 -2.49233481 -0.15400589 6.000000 12.000000 10.65938502 -2.81776038 -0.06508956 6.000000 12.000000 8.39585093 -6.54423062 0.10926998 6.000000 12.000000 10.88731028 -5.40170710 0.08454239 1.000000 1.007825 12.18962515 -1.44346582 -0.12262507 1.000000 1.007825 12.65410752 -6.45619635 0.18220508 1.000000 1.007825 8.01324552 -8.56474542 0.20886469 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.200495 -2.222806 Y(1) = -0.134841 -0.071355 Z(1) = 0.058269 0.030835 X(2) = -6.841881 -3.620568 Y(2) = 0.048568 0.025701 Z(2) = 0.107342 0.056803 X(3) = -6.385924 -3.379286 Y(3) = 4.703523 2.488997 Z(3) = 0.098700 0.052230 X(4) = -7.989316 -4.227764 Y(4) = 2.433586 1.287798 Z(4) = 0.116183 0.061481 X(5) = -3.811042 -2.016717 Y(5) = 4.397551 2.327084 Z(5) = 0.067976 0.035971 X(6) = -12.194986 -6.453309 Y(6) = 2.059149 1.089655 Z(6) = 0.174459 0.092320 X(7) = -12.196025 -6.453859 Y(7) = 7.125678 3.770746 Z(7) = 0.142148 0.075222 X(8) = -2.922786 -1.546672 Y(8) = -2.369414 -1.253840 Z(8) = 0.092810 0.049113 X(9) = -2.773402 -1.467621 Y(9) = 2.035830 1.077315 Z(9) = 0.038822 0.020544 X(10) = -7.444094 -3.939245 Y(10) = 8.829967 4.672617 Z(10) = 0.107796 0.057043 X(11) = -10.504561 -5.558774 Y(11) = 5.942407 3.144586 Z(11) = 0.135438 0.071671 X(12) = -2.455324 -1.299302 Y(12) = 5.949500 3.148340 Z(12) = 0.057867 0.030622 X(13) = -7.952050 -4.208044 Y(13) = -1.688948 -0.893753 Z(13) = 0.156811 0.082981 X(14) = -10.529981 -5.572226 Y(14) = 3.263037 1.726725 Z(14) = 0.146209 0.077370 X(15) = -8.025464 -4.246892 Y(15) = 6.858143 3.629173 Z(15) = 0.114420 0.060548 X(16) = -0.822463 -0.435229 Y(16) = 1.875574 0.992511 Z(16) = -0.044151 -0.023364 X(17) = -3.922845 -2.075880 Y(17) = -3.943396 -2.086755 Z(17) = -0.325293 -0.172138 X(18) = -0.983817 -0.520614 Y(18) = -2.428663 -1.285193 Z(18) = -0.138630 -0.073360 X(19) = 3.833060 2.028368 Y(19) = -0.155005 -0.082025 Z(19) = -0.212222 -0.112303 X(20) = 6.616258 3.501173 Y(20) = -0.035495 -0.018783 Z(20) = -0.226120 -0.119658 X(21) = 6.608914 3.497287 Y(21) = -4.625756 -2.447845 Z(21) = -0.022853 -0.012093 X(22) = 7.964275 4.214513 Y(22) = -2.224808 -1.177318 Z(22) = -0.127905 -0.067685 X(23) = 3.930211 2.079778 Y(23) = -4.576762 -2.421918 Z(23) = -0.052526 -0.027795 X(24) = 2.872709 1.520172 Y(24) = -6.360926 -3.366057 Z(24) = 0.025613 0.013554 X(25) = 7.466646 3.951179 Y(25) = 1.842350 0.974930 Z(25) = -0.298593 -0.158009 X(26) = 2.574223 1.362220 Y(26) = 1.827789 0.967224 Z(26) = -0.237185 -0.125513 X(27) = 2.579657 1.365096 Y(27) = -2.492335 -1.318887 Z(27) = -0.154006 -0.081496 X(28) = 10.659385 5.640704 Y(28) = -2.817760 -1.491095 Z(28) = -0.065090 -0.034444 X(29) = 8.395851 4.442893 Y(29) = -6.544231 -3.463058 Z(29) = 0.109270 0.057823 X(30) = 10.887310 5.761316 Y(30) = -5.401707 -2.858460 Z(30) = 0.084542 0.044738 X(31) = 12.189625 6.450472 Y(31) = -1.443466 -0.763849 Z(31) = -0.122625 -0.064890 X(32) = 12.654108 6.696265 Y(32) = -6.456196 -3.416472 Z(32) = 0.182205 0.096419 X(33) = 8.013246 4.240427 Y(33) = -8.564745 -4.532268 Z(33) = 0.208865 0.110526 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.22281 0.00187 -0.00438 -2.22719 Y(1) -0.07135 -0.00180 0.00210 -0.06925 Z(1) 0.03083 -0.00031 -0.00032 0.03051 X(2) -3.62057 0.00452 -0.00017 -3.62074 Y(2) 0.02570 0.00559 0.00508 0.03078 Z(2) 0.05680 -0.00152 0.00043 0.05723 X(3) -3.37929 -0.00734 -0.00319 -3.38248 Y(3) 2.48900 0.00478 0.00608 2.49507 Z(3) 0.05223 0.00029 -0.00140 0.05083 X(4) -4.22776 -0.01326 -0.00357 -4.23134 Y(4) 1.28780 -0.00589 0.00121 1.28901 Z(4) 0.06148 0.00049 0.00082 0.06230 X(5) -2.01672 0.00600 -0.00131 -2.01802 Y(5) 2.32708 -0.00226 0.00296 2.33004 Z(5) 0.03597 -0.00024 -0.00099 0.03498 X(6) -6.45331 -0.00665 -0.00245 -6.45576 Y(6) 1.08965 -0.00364 0.00233 1.09199 Z(6) 0.09232 -0.00143 0.00069 0.09301 X(7) -6.45386 0.00702 0.00054 -6.45332 Y(7) 3.77075 -0.00263 0.00464 3.77539 Z(7) 0.07522 0.00132 -0.00031 0.07491 X(8) -1.54667 -0.00467 -0.00357 -1.55024 Y(8) -1.25384 -0.00047 0.00245 -1.25139 Z(8) 0.04911 -0.00130 -0.00311 0.04601 X(9) -1.46762 -0.00270 -0.00205 -1.46967 Y(9) 1.07731 0.00092 0.00579 1.08310 Z(9) 0.02054 0.00094 0.00127 0.02181 X(10) -3.93924 0.00217 0.00089 -3.93835 Y(10) 4.67262 0.00300 0.00456 4.67718 Z(10) 0.05704 -0.00074 -0.00547 0.05158 X(11) -5.55877 -0.01860 -0.00311 -5.56188 Y(11) 3.14459 0.00363 0.00396 3.14855 Z(11) 0.07167 0.00274 -0.00004 0.07163 X(12) -1.29930 0.00061 0.00005 -1.29925 Y(12) 3.14834 0.00088 0.00488 3.15322 Z(12) 0.03062 -0.00160 -0.00335 0.02727 X(13) -4.20804 -0.00279 -0.00142 -4.20946 Y(13) -0.89375 -0.00134 0.00494 -0.88881 Z(13) 0.08298 -0.00265 0.00109 0.08407 X(14) -5.57223 0.02073 0.00614 -5.56608 Y(14) 1.72672 0.00347 0.00532 1.73204 Z(14) 0.07737 -0.00168 0.00089 0.07826 X(15) -4.24689 0.01167 0.00228 -4.24461 Y(15) 3.62917 -0.00400 0.00213 3.63130 Z(15) 0.06055 -0.00046 -0.00258 0.05796 X(16) -0.43523 -0.00059 0.00030 -0.43493 Y(16) 0.99251 -0.00083 0.00140 0.99391 Z(16) -0.02336 0.00131 0.00521 -0.01815 X(17) -2.07588 0.00083 -0.00269 -2.07857 Y(17) -2.08676 0.00169 0.00670 -2.08006 Z(17) -0.17214 0.00417 -0.00511 -0.17725 X(18) -0.52061 0.00167 -0.00181 -0.52242 Y(18) -1.28519 0.00003 0.00236 -1.28283 Z(18) -0.07336 0.00375 -0.00239 -0.07575 X(19) 2.02837 -0.00087 -0.00459 2.02377 Y(19) -0.08203 -0.00571 -0.00962 -0.09164 Z(19) -0.11230 0.00166 0.00205 -0.11025 X(20) 3.50117 -0.00266 -0.00609 3.49509 Y(20) -0.01878 -0.00130 -0.00255 -0.02133 Z(20) -0.11966 -0.00031 0.00175 -0.11791 X(21) 3.49729 0.00826 0.00515 3.50244 Y(21) -2.44784 0.01304 -0.00240 -2.45024 Z(21) -0.01209 0.00062 0.00056 -0.01153 X(22) 4.21451 -0.00080 0.00120 4.21571 Y(22) -1.17732 -0.00094 0.00087 -1.17644 Z(22) -0.06768 0.00032 0.00101 -0.06668 X(23) 2.07978 -0.00072 0.00262 2.08239 Y(23) -2.42192 -0.01280 -0.01015 -2.43206 Z(23) -0.02780 0.00188 0.00071 -0.02709 X(24) 1.52017 0.00123 0.00916 1.52933 Y(24) -3.36606 -0.00040 -0.01109 -3.37715 Z(24) 0.01355 -0.00251 0.00230 0.01585 X(25) 3.95118 0.00013 -0.00894 3.94224 Y(25) 0.97493 0.00109 -0.00197 0.97296 Z(25) -0.15801 0.00049 0.00440 -0.15360 X(26) 1.36222 -0.00326 -0.00550 1.35672 Y(26) 0.96722 0.00400 -0.01023 0.95699 Z(26) -0.12551 -0.00341 0.00249 -0.12303 X(27) 1.36510 -0.00250 0.00219 1.36728 Y(27) -1.31889 0.00554 -0.01111 -1.33000 Z(27) -0.08150 -0.00057 -0.00005 -0.08154 X(28) 5.64070 0.00572 0.00521 5.64591 Y(28) -1.49109 -0.00082 0.00330 -1.48779 Z(28) -0.03444 0.00012 -0.00081 -0.03525 X(29) 4.44289 -0.00381 0.00969 4.45258 Y(29) -3.46306 0.00103 -0.00041 -3.46347 Z(29) 0.05782 -0.00254 -0.00135 0.05647 X(30) 5.76132 0.00372 0.00549 5.76681 Y(30) -2.85846 -0.00075 0.00589 -2.85257 Z(30) 0.04474 0.00125 -0.00255 0.04219 X(31) 6.45047 -0.00201 -0.00396 6.44651 Y(31) -0.76385 0.00019 0.00707 -0.75678 Z(31) -0.06489 0.00134 -0.00106 -0.06595 X(32) 6.69627 -0.00186 0.00733 6.70360 Y(32) -3.41647 0.00160 0.00804 -3.40843 Z(32) 0.09642 -0.00293 -0.00491 0.09151 X(33) 4.24043 0.00049 0.01053 4.25096 Y(33) -4.53227 -0.00455 -0.00126 -4.53353 Z(33) 0.11053 0.00155 -0.00187 0.10865 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 45 -856.99923579 -5.50e-05 2.52e-03 5.76e-04 o 2.10e-02 8.49e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2271896196 -0.0692529499 0.0305114512 C -3.6207361515 0.0307848740 0.0572326802 C -3.3824761857 2.4950732885 0.0508340475 C -4.2313389106 1.2890052718 0.0622979978 C -2.0180228023 2.3300436719 0.0349836338 H -6.4557638717 1.0919865702 0.0930097319 H -6.4533230159 3.7753910446 0.0749073366 N -1.5502440220 -1.2513935636 0.0460050063 N -1.4696684124 1.0831023009 0.0218095281 H -3.9383505708 4.6771815303 0.0515757277 C -5.5618802784 3.1485486009 0.0716346559 H -1.2992494515 3.1532238460 0.0272721965 H -4.2094639279 -0.8888125208 0.0840663111 C -5.5660847258 1.7320414072 0.0782591545 C -4.2446078965 3.6313023458 0.0579648030 H -0.4349288877 0.9939103848 -0.0181499445 H -2.0785659026 -2.0800553359 -0.1772473761 H -0.5224212353 -1.2828345790 -0.0757547817 C 2.0237738391 -0.0916430419 -0.1102525054 C 3.4950869811 -0.0213293593 -0.1179123166 C 3.5024416212 -2.4502402055 -0.0115318878 C 4.2157123936 -1.1764435408 -0.0666776217 C 2.0823946166 -2.4320639492 -0.0270857364 H 1.5293273640 -3.3771491540 0.0158537267 H 3.9422393365 0.9729612448 -0.1536046382 O 1.3567183036 0.9569896330 -0.1230261179 N 1.3672838163 -1.3300011746 -0.0815442283 C 5.6459123282 -1.4877916111 -0.0352496556 C 4.4525826021 -3.4634676684 0.0564698706 C 5.7668105491 -2.8525711456 0.0421920585 H 6.4465148603 -0.7567779146 -0.0659461325 H 6.7035954450 -3.4084325312 0.0915126207 H 4.2509582690 -4.5335318789 0.1086527776 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.227220431172 -0.069231162451 0.030585245446 C -3.620766963043 0.030806661446 0.057306474438 C -3.382506997182 2.495095075899 0.050907841731 C -4.231369722083 1.289027059171 0.062371792049 C -2.018053613788 2.330065459271 0.035057428051 H -6.455794683223 1.092008357655 0.093083526177 H -6.453353827401 3.775412832006 0.074981130883 N -1.550274833572 -1.251371776233 0.046078800617 N -1.469699223914 1.083124088345 0.021883322409 H -3.938381382277 4.677203317666 0.051649521946 C -5.561911089914 3.148570388285 0.071708450190 H -1.299280262982 3.153245633430 0.027345990747 H -4.209494739400 -0.888790733375 0.084140105346 C -5.566115537325 1.732063194638 0.078332948801 C -4.244638707994 3.631324133185 0.058038597259 H -0.434959699238 0.993932172236 -0.018076150180 H -2.078596714133 -2.080033548527 -0.177173581860 H -0.522452046850 -1.282812791574 -0.075680987431 C 2.023743027543 -0.091621254509 -0.110178711129 C 3.495056169607 -0.021307571911 -0.117838522296 C 3.502410809657 -2.450218418138 -0.011458093474 C 4.215681582035 -1.176421753348 -0.066603827466 C 2.082363805043 -2.432042161749 -0.027011942149 H 1.529296552460 -3.377127366570 0.015927520970 H 3.942208524945 0.972983032211 -0.153530843940 O 1.356687492040 0.957011420428 -0.122952323636 N 1.367253004809 -1.329979387172 -0.081470434069 C 5.645881516721 -1.487769823716 -0.035175861279 C 4.452551790593 -3.463445881042 0.056543664882 C 5.766779737534 -2.852549358165 0.042265852737 H 6.446484048767 -0.756756127227 -0.065872338191 H 6.703564633432 -3.408410743763 0.091586415009 H 4.250927457508 -4.533510091540 0.108726571921 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:46:32 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.227220431172 -0.069231162451 0.030585245446 12.000000000000 C -3.620766963043 0.030806661446 0.057306474438 12.000000000000 C -3.382506997182 2.495095075899 0.050907841731 12.000000000000 C -4.231369722083 1.289027059171 0.062371792049 12.000000000000 C -2.018053613788 2.330065459271 0.035057428051 12.000000000000 H -6.455794683223 1.092008357655 0.093083526177 1.007825032230 H -6.453353827401 3.775412832006 0.074981130883 1.007825032230 N -1.550274833572 -1.251371776233 0.046078800617 14.003074004430 N -1.469699223914 1.083124088345 0.021883322409 14.003074004430 H -3.938381382277 4.677203317666 0.051649521946 1.007825032230 C -5.561911089914 3.148570388285 0.071708450190 12.000000000000 H -1.299280262982 3.153245633430 0.027345990747 1.007825032230 H -4.209494739400 -0.888790733375 0.084140105346 1.007825032230 C -5.566115537325 1.732063194638 0.078332948801 12.000000000000 C -4.244638707994 3.631324133185 0.058038597259 12.000000000000 H -0.434959699238 0.993932172236 -0.018076150180 1.007825032230 H -2.078596714133 -2.080033548527 -0.177173581860 1.007825032230 H -0.522452046850 -1.282812791574 -0.075680987431 1.007825032230 C 2.023743027543 -0.091621254509 -0.110178711129 12.000000000000 C 3.495056169607 -0.021307571911 -0.117838522296 12.000000000000 C 3.502410809657 -2.450218418138 -0.011458093474 12.000000000000 C 4.215681582035 -1.176421753348 -0.066603827466 12.000000000000 C 2.082363805043 -2.432042161749 -0.027011942149 12.000000000000 H 1.529296552460 -3.377127366570 0.015927520970 1.007825032230 H 3.942208524945 0.972983032211 -0.153530843940 1.007825032230 O 1.356687492040 0.957011420428 -0.122952323636 15.994914619570 N 1.367253004809 -1.329979387172 -0.081470434069 14.003074004430 C 5.645881516721 -1.487769823716 -0.035175861279 12.000000000000 C 4.452551790593 -3.463445881042 0.056543664882 12.000000000000 C 5.766779737534 -2.852549358165 0.042265852737 12.000000000000 H 6.446484048767 -0.756756127227 -0.065872338191 1.007825032230 H 6.703564633432 -3.408410743763 0.091586415009 1.007825032230 H 4.250927457508 -4.533510091540 0.108726571921 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04851 B = 0.00392 C = 0.00362 [cm^-1] Rotational constants: A = 1454.39110 B = 117.37195 C = 108.64041 [MHz] Nuclear repulsion = 1324.543358607239725 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682351 Total Blocks = 4998 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.031 GiB; user supplied 45.818 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46917 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3155 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.077 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1556373559E-04. Reciprocal condition number of the overlap matrix is 6.9186521087E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00164022290994 -8.57002e+02 1.28876e-04 @DF-RKS iter 1: -856.99892902109957 2.71120e-03 3.20304e-05 DIIS @DF-RKS iter 2: -856.96459782394459 3.43312e-02 5.01336e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99881272325149 -3.42149e-02 4.90259e-05 DIIS @DF-RKS iter 4: -856.99900291879646 -1.90196e-04 1.98246e-05 DIIS @DF-RKS iter 5: -856.99905936965524 -5.64509e-05 2.96917e-06 DIIS @DF-RKS iter 6: -856.99905826533268 1.10432e-06 3.58177e-06 DIIS @DF-RKS iter 7: -856.99905973991451 -1.47458e-06 1.31708e-06 DIIS @DF-RKS iter 8: -856.99905998943746 -2.49523e-07 2.57783e-07 DIIS @DF-RKS iter 9: -856.99905997009182 1.93456e-08 4.18584e-07 DIIS @DF-RKS iter 10: -856.99905999000975 -1.99179e-08 1.79299e-07 DIIS @DF-RKS iter 11: -856.99905999511873 -5.10897e-09 1.66286e-08 DIIS @DF-RKS iter 12: -856.99905999481302 3.05704e-10 4.68429e-08 DIIS @DF-RKS iter 13: -856.99905999513840 -3.25372e-10 6.75758e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000157915 ; deviation = 1.579e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136611 2A -14.380383 3A -14.340983 4A -14.337258 5A -10.297895 6A -10.273355 7A -10.256152 8A -10.235990 9A -10.222770 10A -10.219395 11A -10.218767 12A -10.210251 13A -10.208961 14A -10.202740 15A -10.185505 16A -10.183168 17A -10.176628 18A -10.169834 19A -10.164118 20A -10.158687 21A -1.048422 22A -0.990842 23A -0.940142 24A -0.904234 25A -0.883819 26A -0.850674 27A -0.788672 28A -0.767802 29A -0.749776 30A -0.738304 31A -0.694607 32A -0.680092 33A -0.645214 34A -0.634964 35A -0.603751 36A -0.591004 37A -0.570356 38A -0.564353 39A -0.542188 40A -0.536461 41A -0.512539 42A -0.498331 43A -0.494266 44A -0.479006 45A -0.474024 46A -0.454698 47A -0.448047 48A -0.440601 49A -0.437694 50A -0.432863 51A -0.430152 52A -0.408499 53A -0.402444 54A -0.387511 55A -0.385436 56A -0.369586 57A -0.367590 58A -0.360480 59A -0.351466 60A -0.335411 61A -0.330096 62A -0.320010 63A -0.297185 64A -0.279691 65A -0.269380 66A -0.250054 67A -0.238348 68A -0.214553 69A -0.154127 Virtual: 70A -0.139942 71A -0.036190 72A -0.025818 73A 0.024417 74A 0.030991 75A 0.056943 76A 0.059057 77A 0.070137 78A 0.080126 79A 0.086677 80A 0.088399 81A 0.098844 82A 0.100798 83A 0.107319 84A 0.117648 85A 0.119325 86A 0.135250 87A 0.145422 88A 0.149709 89A 0.160848 90A 0.166639 91A 0.169038 92A 0.196327 93A 0.203928 94A 0.220932 95A 0.235434 96A 0.250523 97A 0.253259 98A 0.269209 99A 0.281822 100A 0.286187 101A 0.297285 102A 0.307156 103A 0.318786 104A 0.322775 105A 0.347542 106A 0.370244 107A 0.380952 108A 0.387809 109A 0.392670 110A 0.403393 111A 0.412916 112A 0.415504 113A 0.425632 114A 0.430856 115A 0.441849 116A 0.454160 117A 0.460539 118A 0.471356 119A 0.472497 120A 0.478879 121A 0.482707 122A 0.482952 123A 0.488820 124A 0.494485 125A 0.500790 126A 0.504868 127A 0.509959 128A 0.510885 129A 0.513843 130A 0.521041 131A 0.524213 132A 0.539125 133A 0.541210 134A 0.549917 135A 0.551230 136A 0.562523 137A 0.565995 138A 0.584225 139A 0.587845 140A 0.595564 141A 0.598372 142A 0.606666 143A 0.613618 144A 0.619232 145A 0.620889 146A 0.629964 147A 0.644241 148A 0.653192 149A 0.662025 150A 0.676815 151A 0.680598 152A 0.683471 153A 0.693825 154A 0.698564 155A 0.701941 156A 0.705285 157A 0.717073 158A 0.721403 159A 0.724522 160A 0.735241 161A 0.757722 162A 0.771142 163A 0.801492 164A 0.812411 165A 0.813747 166A 0.832873 167A 0.835477 168A 0.848216 169A 0.858615 170A 0.865172 171A 0.876103 172A 0.884779 173A 0.891420 174A 0.897822 175A 0.912650 176A 0.914916 177A 0.922405 178A 0.927683 179A 0.943534 180A 0.957270 181A 0.962458 182A 0.963765 183A 0.989929 184A 0.994011 185A 1.000592 186A 1.008926 187A 1.016765 188A 1.018470 189A 1.028270 190A 1.031809 191A 1.038174 192A 1.041865 193A 1.049517 194A 1.052110 195A 1.059199 196A 1.065416 197A 1.066878 198A 1.102935 199A 1.110554 200A 1.120143 201A 1.129616 202A 1.153295 203A 1.157920 204A 1.170962 205A 1.180760 206A 1.184128 207A 1.191344 208A 1.205029 209A 1.230203 210A 1.244597 211A 1.247533 212A 1.291414 213A 1.297950 214A 1.313465 215A 1.324397 216A 1.346711 217A 1.365008 218A 1.382274 219A 1.391199 220A 1.407505 221A 1.417892 222A 1.423278 223A 1.436321 224A 1.443252 225A 1.450882 226A 1.472937 227A 1.474107 228A 1.494381 229A 1.497773 230A 1.507566 231A 1.513790 232A 1.526101 233A 1.529173 234A 1.538584 235A 1.546165 236A 1.551928 237A 1.557688 238A 1.559394 239A 1.575223 240A 1.588553 241A 1.597841 242A 1.612213 243A 1.614069 244A 1.625055 245A 1.628180 246A 1.632929 247A 1.639530 248A 1.663260 249A 1.673292 250A 1.678534 251A 1.683084 252A 1.687731 253A 1.690198 254A 1.695747 255A 1.701628 256A 1.706650 257A 1.736966 258A 1.740554 259A 1.744046 260A 1.745497 261A 1.776634 262A 1.782245 263A 1.784971 264A 1.796747 265A 1.801195 266A 1.806318 267A 1.819009 268A 1.821373 269A 1.830151 270A 1.847413 271A 1.869579 272A 1.871810 273A 1.879653 274A 1.884075 275A 1.901861 276A 1.906768 277A 1.931723 278A 1.937324 279A 1.958088 280A 1.970734 281A 2.010658 282A 2.026704 283A 2.037069 284A 2.045271 285A 2.055595 286A 2.060905 287A 2.068605 288A 2.079247 289A 2.092650 290A 2.106233 291A 2.121000 292A 2.134614 293A 2.136584 294A 2.149357 295A 2.153867 296A 2.171675 297A 2.175643 298A 2.194633 299A 2.203610 300A 2.221702 301A 2.242192 302A 2.250286 303A 2.256625 304A 2.280065 305A 2.288565 306A 2.331022 307A 2.373676 308A 2.383408 309A 2.397644 310A 2.422600 311A 2.434776 312A 2.440312 313A 2.452952 314A 2.466007 315A 2.467678 316A 2.479154 317A 2.495872 318A 2.505370 319A 2.507506 320A 2.533392 321A 2.547024 322A 2.602779 323A 2.615254 324A 2.625047 325A 2.662475 326A 2.686271 327A 2.708065 328A 2.713610 329A 2.763701 330A 2.806663 331A 2.809190 332A 2.820464 333A 2.870990 334A 2.928927 335A 2.956708 336A 2.997784 337A 3.008126 338A 3.042315 339A 3.217817 340A 3.259327 341A 3.286847 342A 3.344198 343A 3.394541 344A 3.507313 345A 3.547692 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99905999513840 => Energetics <= Nuclear Repulsion Energy = 1324.5433586072397247 One-Electron Energy = -3790.4308146136977484 Two-Electron Energy = 1706.8213398088305439 DFT Exchange-Correlation Energy = -97.9329437975112143 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9990599951385093 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 : 3.9061100 -2.3509465 1.5551635 Dipole Y : 0.0019808 -1.5497393 -1.5477584 Dipole Z : -0.1684533 0.0529844 -0.1154689 Magnitude : 2.1971397 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:49:27 2023 Module time: user time = 173.78 seconds = 2.90 minutes system time = 0.92 seconds = 0.02 minutes total time = 175 seconds = 2.92 minutes Total time: user time = 11823.85 seconds = 197.06 minutes system time = 74.82 seconds = 1.25 minutes total time = 11918 seconds = 198.63 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:49:27 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.227220431172 -0.069231162451 0.030585245446 12.000000000000 C -3.620766963043 0.030806661446 0.057306474438 12.000000000000 C -3.382506997182 2.495095075899 0.050907841731 12.000000000000 C -4.231369722083 1.289027059171 0.062371792049 12.000000000000 C -2.018053613788 2.330065459271 0.035057428051 12.000000000000 H -6.455794683223 1.092008357655 0.093083526177 1.007825032230 H -6.453353827401 3.775412832006 0.074981130883 1.007825032230 N -1.550274833572 -1.251371776233 0.046078800617 14.003074004430 N -1.469699223914 1.083124088345 0.021883322409 14.003074004430 H -3.938381382277 4.677203317666 0.051649521946 1.007825032230 C -5.561911089914 3.148570388285 0.071708450190 12.000000000000 H -1.299280262982 3.153245633430 0.027345990747 1.007825032230 H -4.209494739400 -0.888790733375 0.084140105346 1.007825032230 C -5.566115537325 1.732063194638 0.078332948801 12.000000000000 C -4.244638707994 3.631324133185 0.058038597259 12.000000000000 H -0.434959699238 0.993932172236 -0.018076150180 1.007825032230 H -2.078596714133 -2.080033548527 -0.177173581860 1.007825032230 H -0.522452046850 -1.282812791574 -0.075680987431 1.007825032230 C 2.023743027543 -0.091621254509 -0.110178711129 12.000000000000 C 3.495056169607 -0.021307571911 -0.117838522296 12.000000000000 C 3.502410809657 -2.450218418138 -0.011458093474 12.000000000000 C 4.215681582035 -1.176421753348 -0.066603827466 12.000000000000 C 2.082363805043 -2.432042161749 -0.027011942149 12.000000000000 H 1.529296552460 -3.377127366570 0.015927520970 1.007825032230 H 3.942208524945 0.972983032211 -0.153530843940 1.007825032230 O 1.356687492040 0.957011420428 -0.122952323636 15.994914619570 N 1.367253004809 -1.329979387172 -0.081470434069 14.003074004430 C 5.645881516721 -1.487769823716 -0.035175861279 12.000000000000 C 4.452551790593 -3.463445881042 0.056543664882 12.000000000000 C 5.766779737534 -2.852549358165 0.042265852737 12.000000000000 H 6.446484048767 -0.756756127227 -0.065872338191 1.007825032230 H 6.703564633432 -3.408410743763 0.091586415009 1.007825032230 H 4.250927457508 -4.533510091540 0.108726571921 1.007825032230 Nuclear repulsion = 1324.543358607239725 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682351 Total Blocks = 4998 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004119320954 -0.002878040243 0.000009307091 2 0.002415545987 0.002284878403 0.000108288514 3 -0.002716474516 0.004007707970 -0.000025180286 4 -0.004378805920 -0.003384174669 0.000114042868 5 -0.000096133949 -0.002779958439 0.000014902022 6 -0.003807709246 -0.002645089428 0.000189893004 7 0.000648015473 -0.000182729428 -0.000176275708 8 -0.002321784973 -0.002635362306 -0.000437096791 9 -0.000677654532 0.004234945909 -0.000041241054 10 -0.000174380863 0.000929816399 0.000027114238 11 -0.003753083046 -0.000588935395 -0.000121273928 12 0.000915604495 0.000993501543 0.000081723146 13 0.000094034105 -0.000071542496 0.000373314151 14 0.010339420140 0.003481275822 -0.000029011170 15 0.003074841261 -0.003101259120 0.000002696644 16 0.001819323388 -0.000390224600 0.000010927664 17 0.001381721806 0.002586348387 0.000162605603 18 0.001157764073 0.000137690094 -0.000594249291 19 -0.001029239646 0.000120613720 0.000084372786 20 -0.001633399876 0.001548151572 -0.000236774083 21 -0.000741391550 -0.000522402680 -0.000084169886 22 0.000310009596 0.000822695976 0.000034602165 23 -0.003616324919 -0.000486885480 -0.000242831839 24 0.000876021643 0.001153742247 0.000372455083 25 0.000033177183 -0.000725612757 0.000059249794 26 0.001237149562 -0.000427220354 0.000291255314 27 0.002606109947 -0.000246794144 -0.000136881657 28 0.004528401365 -0.000946959524 0.000039706841 29 0.002659028603 -0.001206449403 0.000352755669 30 -0.002710653976 0.002554214158 -0.000291756999 31 -0.002335853768 -0.001537403259 -0.000101227341 32 0.000335114119 -0.000266503967 0.000334258008 33 -0.000500023165 0.000119206346 -0.000153503806 *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:50:29 2023 Module time: user time = 61.57 seconds = 1.03 minutes system time = 0.56 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 11885.43 seconds = 198.09 minutes system time = 75.38 seconds = 1.26 minutes total time = 11980 seconds = 199.67 minutes ----------------------------------------- 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 -4.20883664 -0.13082794 0.05779774 6.000000 12.000000 -6.84225792 0.05821615 0.10829354 6.000000 12.000000 -6.39201184 4.71504635 0.09620188 6.000000 12.000000 -7.99612991 2.43590811 0.11786560 6.000000 12.000000 -3.81356864 4.40318557 0.06624894 1.000000 1.007825 -12.19968387 2.06359672 0.17590237 1.000000 1.007825 -12.19507132 7.13449626 0.14169380 7.000000 14.003074 -2.92959485 -2.36474994 0.08707631 7.000000 14.003074 -2.77732902 2.04680789 0.04135349 1.000000 1.007825 -7.44246219 8.83863330 0.09760345 6.000000 12.000000 -10.51048869 5.94993572 0.13550933 1.000000 1.007825 -2.45528386 5.95877065 0.05167643 1.000000 1.007825 -7.95479218 -1.67957107 0.15900176 6.000000 12.000000 -10.51843395 3.27312507 0.14802782 6.000000 12.000000 -8.02120466 6.86220808 0.10967705 1.000000 1.007825 -0.82195471 1.87825959 -0.03415897 1.000000 1.007825 -3.92797851 -3.93069374 -0.33480955 1.000000 1.007825 -0.98729128 -2.42416485 -0.14301634 6.000000 12.000000 3.82432007 -0.17313908 -0.20820759 6.000000 12.000000 6.60469895 -0.04026548 -0.22268253 6.000000 12.000000 6.61859721 -4.63024176 -0.02165266 6.000000 12.000000 7.96648362 -2.22311492 -0.12586299 6.000000 12.000000 3.93509729 -4.59589361 -0.05104517 1.000000 1.007825 2.88995165 -6.38184581 0.03009865 1.000000 1.007825 7.44969444 1.83867146 -0.29013125 8.000000 15.994915 2.56376780 1.80848948 -0.23234622 7.000000 14.003074 2.58373372 -2.51329679 -0.15395681 6.000000 12.000000 10.66916980 -2.81147750 -0.06647274 6.000000 12.000000 8.41410344 -6.54496417 0.10685204 6.000000 12.000000 10.89763433 -5.39053705 0.07987089 1.000000 1.007825 12.18208932 -1.43006182 -0.12448068 1.000000 1.007825 12.66790122 -6.44096283 0.17307324 1.000000 1.007825 8.03308867 -8.56709246 0.20546344 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.208837 -2.227220 Y(1) = -0.130828 -0.069231 Z(1) = 0.057798 0.030585 X(2) = -6.842258 -3.620767 Y(2) = 0.058216 0.030807 Z(2) = 0.108294 0.057306 X(3) = -6.392012 -3.382507 Y(3) = 4.715046 2.495095 Z(3) = 0.096202 0.050908 X(4) = -7.996130 -4.231370 Y(4) = 2.435908 1.289027 Z(4) = 0.117866 0.062372 X(5) = -3.813569 -2.018054 Y(5) = 4.403186 2.330065 Z(5) = 0.066249 0.035057 X(6) = -12.199684 -6.455795 Y(6) = 2.063597 1.092008 Z(6) = 0.175902 0.093084 X(7) = -12.195071 -6.453354 Y(7) = 7.134496 3.775413 Z(7) = 0.141694 0.074981 X(8) = -2.929595 -1.550275 Y(8) = -2.364750 -1.251372 Z(8) = 0.087076 0.046079 X(9) = -2.777329 -1.469699 Y(9) = 2.046808 1.083124 Z(9) = 0.041353 0.021883 X(10) = -7.442462 -3.938381 Y(10) = 8.838633 4.677203 Z(10) = 0.097603 0.051650 X(11) = -10.510489 -5.561911 Y(11) = 5.949936 3.148570 Z(11) = 0.135509 0.071708 X(12) = -2.455284 -1.299280 Y(12) = 5.958771 3.153246 Z(12) = 0.051676 0.027346 X(13) = -7.954792 -4.209495 Y(13) = -1.679571 -0.888791 Z(13) = 0.159002 0.084140 X(14) = -10.518434 -5.566116 Y(14) = 3.273125 1.732063 Z(14) = 0.148028 0.078333 X(15) = -8.021205 -4.244639 Y(15) = 6.862208 3.631324 Z(15) = 0.109677 0.058039 X(16) = -0.821955 -0.434960 Y(16) = 1.878260 0.993932 Z(16) = -0.034159 -0.018076 X(17) = -3.927979 -2.078597 Y(17) = -3.930694 -2.080034 Z(17) = -0.334810 -0.177174 X(18) = -0.987291 -0.522452 Y(18) = -2.424165 -1.282813 Z(18) = -0.143016 -0.075681 X(19) = 3.824320 2.023743 Y(19) = -0.173139 -0.091621 Z(19) = -0.208208 -0.110179 X(20) = 6.604699 3.495056 Y(20) = -0.040265 -0.021308 Z(20) = -0.222683 -0.117839 X(21) = 6.618597 3.502411 Y(21) = -4.630242 -2.450218 Z(21) = -0.021653 -0.011458 X(22) = 7.966484 4.215682 Y(22) = -2.223115 -1.176422 Z(22) = -0.125863 -0.066604 X(23) = 3.935097 2.082364 Y(23) = -4.595894 -2.432042 Z(23) = -0.051045 -0.027012 X(24) = 2.889952 1.529297 Y(24) = -6.381846 -3.377127 Z(24) = 0.030099 0.015928 X(25) = 7.449694 3.942209 Y(25) = 1.838671 0.972983 Z(25) = -0.290131 -0.153531 X(26) = 2.563768 1.356687 Y(26) = 1.808489 0.957011 Z(26) = -0.232346 -0.122952 X(27) = 2.583734 1.367253 Y(27) = -2.513297 -1.329979 Z(27) = -0.153957 -0.081470 X(28) = 10.669170 5.645882 Y(28) = -2.811478 -1.487770 Z(28) = -0.066473 -0.035176 X(29) = 8.414103 4.452552 Y(29) = -6.544964 -3.463446 Z(29) = 0.106852 0.056544 X(30) = 10.897634 5.766780 Y(30) = -5.390537 -2.852549 Z(30) = 0.079871 0.042266 X(31) = 12.182089 6.446484 Y(31) = -1.430062 -0.756756 Z(31) = -0.124481 -0.065872 X(32) = 12.667901 6.703565 Y(32) = -6.440963 -3.408411 Z(32) = 0.173073 0.091586 X(33) = 8.033089 4.250927 Y(33) = -8.567092 -4.533510 Z(33) = 0.205463 0.108727 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.22722 0.03394 0.00176 -2.22546 Y(1) -0.06923 0.02371 0.00006 -0.06917 Z(1) 0.03059 -0.00008 -0.00027 0.03032 X(2) -3.62077 -0.01990 -0.00048 -3.62125 Y(2) 0.03081 -0.01882 -0.00172 0.02909 Z(2) 0.05731 -0.00089 -0.00038 0.05692 X(3) -3.38251 0.02238 0.00108 -3.38143 Y(3) 2.49510 -0.03302 -0.00203 2.49307 Z(3) 0.05091 0.00021 0.00054 0.05145 X(4) -4.23137 0.03608 0.00014 -4.23123 Y(4) 1.28903 0.02788 -0.00043 1.28860 Z(4) 0.06237 -0.00094 0.00006 0.06243 X(5) -2.01805 0.00079 0.00048 -2.01758 Y(5) 2.33007 0.02290 -0.00041 2.32966 Z(5) 0.03506 -0.00012 0.00033 0.03539 X(6) -6.45579 0.03137 0.00098 -6.45481 Y(6) 1.09201 0.02179 0.00046 1.09247 Z(6) 0.09308 -0.00156 -0.00027 0.09282 X(7) -6.45335 -0.00534 -0.00021 -6.45356 Y(7) 3.77541 0.00151 -0.00035 3.77506 Z(7) 0.07498 0.00145 -0.00022 0.07477 X(8) -1.55027 0.01913 0.00063 -1.54964 Y(8) -1.25137 0.02171 -0.00008 -1.25145 Z(8) 0.04608 0.00360 -0.00003 0.04605 X(9) -1.46970 0.00558 0.00013 -1.46957 Y(9) 1.08312 -0.03489 -0.00193 1.08119 Z(9) 0.02188 0.00034 -0.00037 0.02152 X(10) -3.93838 0.00144 0.00049 -3.93789 Y(10) 4.67720 -0.00766 -0.00051 4.67670 Z(10) 0.05165 -0.00022 0.00057 0.05222 X(11) -5.56191 0.03092 0.00085 -5.56106 Y(11) 3.14857 0.00485 -0.00064 3.14793 Z(11) 0.07171 0.00100 0.00057 0.07227 X(12) -1.29928 -0.00754 -0.00025 -1.29953 Y(12) 3.15325 -0.00819 -0.00103 3.15221 Z(12) 0.02735 -0.00067 0.00076 0.02810 X(13) -4.20949 -0.00077 -0.00030 -4.20979 Y(13) -0.88879 0.00059 -0.00044 -0.88923 Z(13) 0.08414 -0.00308 -0.00071 0.08343 X(14) -5.56612 -0.08518 -0.00354 -5.56966 Y(14) 1.73206 -0.02868 -0.00158 1.73048 Z(14) 0.07833 0.00024 -0.00042 0.07792 X(15) -4.24464 -0.02533 -0.00060 -4.24524 Y(15) 3.63132 0.02555 0.00038 3.63170 Z(15) 0.05804 -0.00002 0.00036 0.05840 X(16) -0.43496 -0.01499 -0.00125 -0.43621 Y(16) 0.99393 0.00321 -0.00045 0.99349 Z(16) -0.01808 -0.00009 -0.00167 -0.01975 X(17) -2.07860 -0.01138 0.00025 -2.07835 Y(17) -2.08003 -0.02131 -0.00198 -2.08201 Z(17) -0.17717 -0.00134 0.00098 -0.17620 X(18) -0.52245 -0.00954 -0.00012 -0.52258 Y(18) -1.28281 -0.00113 -0.00051 -1.28332 Z(18) -0.07568 0.00490 0.00307 -0.07261 X(19) 2.02374 0.00848 0.00024 2.02399 Y(19) -0.09162 -0.00099 0.00164 -0.08998 Z(19) -0.11018 -0.00070 0.00007 -0.11011 X(20) 3.49506 0.01346 0.00161 3.49666 Y(20) -0.02131 -0.01275 0.00020 -0.02111 Z(20) -0.11784 0.00195 -0.00037 -0.11821 X(21) 3.50241 0.00611 0.00004 3.50245 Y(21) -2.45022 0.00430 0.00196 -2.44826 Z(21) -0.01146 0.00069 0.00018 -0.01127 X(22) 4.21568 -0.00255 0.00091 4.21659 Y(22) -1.17642 -0.00678 0.00009 -1.17633 Z(22) -0.06660 -0.00029 -0.00014 -0.06674 X(23) 2.08236 0.02979 0.00091 2.08328 Y(23) -2.43204 0.00401 0.00178 -2.43026 Z(23) -0.02701 0.00200 0.00016 -0.02685 X(24) 1.52930 -0.00722 -0.00183 1.52746 Y(24) -3.37713 -0.00951 0.00101 -3.37611 Z(24) 0.01593 -0.00307 -0.00220 0.01373 X(25) 3.94221 -0.00027 0.00221 3.94442 Y(25) 0.97298 0.00598 0.00051 0.97349 Z(25) -0.15353 -0.00049 -0.00119 -0.15472 X(26) 1.35669 -0.01019 0.00089 1.35757 Y(26) 0.95701 0.00352 0.00240 0.95941 Z(26) -0.12295 -0.00240 -0.00154 -0.12449 X(27) 1.36725 -0.02147 -0.00102 1.36623 Y(27) -1.32998 0.00203 0.00162 -1.32836 Z(27) -0.08147 0.00113 0.00042 -0.08105 X(28) 5.64588 -0.03731 -0.00072 5.64516 Y(28) -1.48777 0.00780 -0.00092 -1.48869 Z(28) -0.03518 -0.00033 0.00015 -0.03503 X(29) 4.45255 -0.02191 -0.00248 4.45007 Y(29) -3.46345 0.00994 0.00039 -3.46306 Z(29) 0.05654 -0.00291 -0.00047 0.05608 X(30) 5.76678 0.02233 -0.00059 5.76619 Y(30) -2.85255 -0.02104 -0.00189 -2.85444 Z(30) 0.04227 0.00240 0.00082 0.04309 X(31) 6.44648 0.01924 0.00153 6.44802 Y(31) -0.75676 0.01267 -0.00090 -0.75766 Z(31) -0.06587 0.00083 0.00052 -0.06535 X(32) 6.70356 -0.00276 -0.00107 6.70249 Y(32) -3.40841 0.00220 -0.00171 -3.41012 Z(32) 0.09159 -0.00275 0.00001 0.09159 X(33) 4.25093 0.00412 -0.00156 4.24937 Y(33) -4.53351 -0.00098 -0.00053 -4.53404 Z(33) 0.10873 0.00126 0.00098 0.10970 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 46 -856.99906000 1.76e-04 1.03e-02 2.02e-03 o 6.70e-03 2.12e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2254567034 -0.0691725328 0.0303185466 C -3.6212462902 0.0290876486 0.0569239419 C -3.3814290944 2.4930684422 0.0514497937 C -4.2312324129 1.2886016708 0.0624333007 C -2.0175774449 2.3296568549 0.0353891725 H -6.4548112456 1.0924719824 0.0928162954 H -6.4535649720 3.7750615039 0.0747654142 N -1.5496408633 -1.2514546473 0.0460483958 N -1.4695721465 1.0811901517 0.0215178149 H -3.9378885107 4.6766977242 0.0522186579 C -5.5610608813 3.1479319522 0.0722748809 H -1.2995349161 3.1522125187 0.0281022032 H -4.2097920733 -0.8892323570 0.0834306051 C -5.5696588360 1.7304803166 0.0779155256 C -4.2452418022 3.6317045847 0.0584016983 H -0.4362065972 0.9934863672 -0.0197509119 H -2.0783461028 -2.0820133438 -0.1761976038 H -0.5225759562 -1.2833210415 -0.0726113296 C 2.0239857374 -0.0899813385 -0.1101118641 C 3.4966617894 -0.0211064121 -0.1182120521 C 3.5024468738 -2.4482615343 -0.0112737934 C 4.2165946555 -1.1763311146 -0.0667439979 C 2.0832776890 -2.4302626426 -0.0268505190 H 1.5274641942 -3.3761140412 0.0137282737 H 3.9444213424 0.9734881397 -0.1547175601 O 1.3575727339 0.9594100102 -0.1244919471 N 1.3662339637 -1.3283609989 -0.0810466050 C 5.6451608180 -1.4886896581 -0.0350304815 C 4.4500703628 -3.4630592360 0.0560763761 C 5.7661906682 -2.8544363280 0.0430893347 H 6.4480183391 -0.7576602316 -0.0653495875 H 6.7024918289 -3.4101236226 0.0915916507 H 4.2493655110 -4.5340429254 0.1097033998 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.225474216704 -0.069130479603 0.030353610126 C -3.621263803489 0.029129701776 0.056959005459 C -3.381446607769 2.493110495368 0.051484857252 C -4.231249926198 1.288643723958 0.062468364240 C -2.017594958204 2.329698908085 0.035424236067 H -6.454828758956 1.092514035597 0.092851358934 H -6.453582485331 3.775103557098 0.074800477772 N -1.549658376617 -1.251412594149 0.046083459306 N -1.469589659806 1.081232204853 0.021552878428 H -3.937906024040 4.676739777378 0.052253721418 C -5.561078394586 3.147974005360 0.072309944479 H -1.299552429436 3.152254571866 0.028137266754 H -4.209809586647 -0.889190303807 0.083465668622 C -5.569676349369 1.730522369760 0.077950589184 C -4.245259315527 3.631746637825 0.058436761877 H -0.436224110536 0.993528420412 -0.019715848393 H -2.078363616082 -2.081971290655 -0.176162540308 H -0.522593469493 -1.283278988358 -0.072576266084 C 2.023968224059 -0.089939285293 -0.110076800512 C 3.496644276030 -0.021064358930 -0.118176988559 C 3.502429360473 -2.448219481102 -0.011238729863 C 4.216577142208 -1.176289061451 -0.066708934409 C 2.083260175671 -2.430220589405 -0.026815455452 H 1.527446680895 -3.376071987985 0.013763337191 H 3.944403829049 0.973530192912 -0.154682496555 O 1.357555220525 0.959452063339 -0.124456883538 N 1.366216450326 -1.328318945718 -0.081011541435 C 5.645143304646 -1.488647604958 -0.034995417929 C 4.450052849504 -3.463017182799 0.056111439620 C 5.766173154904 -2.854394274869 0.043124398262 H 6.448000825814 -0.757618178392 -0.065314523945 H 6.702474315611 -3.410081569473 0.091626714267 H 4.249347997680 -4.534000872242 0.109738463375 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:50:29 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.225474216704 -0.069130479603 0.030353610126 12.000000000000 C -3.621263803489 0.029129701776 0.056959005459 12.000000000000 C -3.381446607769 2.493110495368 0.051484857252 12.000000000000 C -4.231249926198 1.288643723958 0.062468364240 12.000000000000 C -2.017594958204 2.329698908085 0.035424236067 12.000000000000 H -6.454828758956 1.092514035597 0.092851358934 1.007825032230 H -6.453582485331 3.775103557098 0.074800477772 1.007825032230 N -1.549658376617 -1.251412594149 0.046083459306 14.003074004430 N -1.469589659806 1.081232204853 0.021552878428 14.003074004430 H -3.937906024040 4.676739777378 0.052253721418 1.007825032230 C -5.561078394586 3.147974005360 0.072309944479 12.000000000000 H -1.299552429436 3.152254571866 0.028137266754 1.007825032230 H -4.209809586647 -0.889190303807 0.083465668622 1.007825032230 C -5.569676349369 1.730522369760 0.077950589184 12.000000000000 C -4.245259315527 3.631746637825 0.058436761877 12.000000000000 H -0.436224110536 0.993528420412 -0.019715848393 1.007825032230 H -2.078363616082 -2.081971290655 -0.176162540308 1.007825032230 H -0.522593469493 -1.283278988358 -0.072576266084 1.007825032230 C 2.023968224059 -0.089939285293 -0.110076800512 12.000000000000 C 3.496644276030 -0.021064358930 -0.118176988559 12.000000000000 C 3.502429360473 -2.448219481102 -0.011238729863 12.000000000000 C 4.216577142208 -1.176289061451 -0.066708934409 12.000000000000 C 2.083260175671 -2.430220589405 -0.026815455452 12.000000000000 H 1.527446680895 -3.376071987985 0.013763337191 1.007825032230 H 3.944403829049 0.973530192912 -0.154682496555 1.007825032230 O 1.357555220525 0.959452063339 -0.124456883538 15.994914619570 N 1.366216450326 -1.328318945718 -0.081011541435 14.003074004430 C 5.645143304646 -1.488647604958 -0.034995417929 12.000000000000 C 4.450052849504 -3.463017182799 0.056111439620 12.000000000000 C 5.766173154904 -2.854394274869 0.043124398262 12.000000000000 H 6.448000825814 -0.757618178392 -0.065314523945 1.007825032230 H 6.702474315611 -3.410081569473 0.091626714267 1.007825032230 H 4.249347997681 -4.534000872242 0.109738463375 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04849 B = 0.00392 C = 0.00362 [cm^-1] Rotational constants: A = 1453.77803 B = 117.38437 C = 108.64787 [MHz] Nuclear repulsion = 1324.459426667842763 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682361 Total Blocks = 5015 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.031 GiB; user supplied 45.818 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46917 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3088 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.077 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1819889372E-04. Reciprocal condition number of the overlap matrix is 6.9667153896E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99715763745996 -8.56997e+02 5.79602e-05 @DF-RKS iter 1: -856.99914642543501 -1.98879e-03 2.32469e-05 DIIS @DF-RKS iter 2: -856.99300076619227 6.14566e-03 1.98797e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99919134233653 -6.19058e-03 2.23903e-05 DIIS @DF-RKS iter 4: -856.99921755223136 -2.62099e-05 6.65627e-06 DIIS @DF-RKS iter 5: -856.99922364384145 -6.09161e-06 1.80745e-06 DIIS @DF-RKS iter 6: -856.99922377617872 -1.32337e-07 1.03560e-06 DIIS @DF-RKS iter 7: -856.99922385935417 -8.31755e-08 5.86625e-07 DIIS @DF-RKS iter 8: -856.99922390596305 -4.66089e-08 1.47569e-07 DIIS @DF-RKS iter 9: -856.99922390822576 -2.26271e-09 4.32139e-08 DIIS @DF-RKS iter 10: -856.99922390802362 2.02135e-10 4.69983e-08 DIIS @DF-RKS iter 11: -856.99922390824736 -2.23736e-10 2.72025e-08 DIIS @DF-RKS iter 12: -856.99922390834422 -9.68612e-11 1.21014e-08 DIIS @DF-RKS iter 13: -856.99922390835206 -7.84439e-12 1.42808e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000161844 ; deviation = 1.618e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136498 2A -14.380448 3A -14.341102 4A -14.337194 5A -10.297874 6A -10.273635 7A -10.256130 8A -10.235944 9A -10.222737 10A -10.219348 11A -10.218667 12A -10.210223 13A -10.208989 14A -10.202549 15A -10.185710 16A -10.183681 17A -10.176983 18A -10.170089 19A -10.164263 20A -10.158718 21A -1.048052 22A -0.991402 23A -0.939819 24A -0.904277 25A -0.883824 26A -0.850343 27A -0.788503 28A -0.767542 29A -0.749706 30A -0.738711 31A -0.694290 32A -0.679973 33A -0.644995 34A -0.635037 35A -0.604048 36A -0.590943 37A -0.570399 38A -0.564398 39A -0.542007 40A -0.536505 41A -0.512965 42A -0.498202 43A -0.493863 44A -0.478783 45A -0.473923 46A -0.455132 47A -0.448011 48A -0.440381 49A -0.437688 50A -0.433269 51A -0.430421 52A -0.408004 53A -0.402378 54A -0.387461 55A -0.384972 56A -0.369475 57A -0.367623 58A -0.361097 59A -0.351414 60A -0.335160 61A -0.330583 62A -0.319837 63A -0.297237 64A -0.279590 65A -0.269246 66A -0.249974 67A -0.238235 68A -0.214883 69A -0.154001 Virtual: 70A -0.139852 71A -0.036206 72A -0.025984 73A 0.024491 74A 0.030814 75A 0.056668 76A 0.059030 77A 0.070137 78A 0.080030 79A 0.086655 80A 0.088408 81A 0.098377 82A 0.100997 83A 0.107330 84A 0.117568 85A 0.119121 86A 0.135137 87A 0.145679 88A 0.149869 89A 0.160837 90A 0.166549 91A 0.168759 92A 0.196700 93A 0.204125 94A 0.221339 95A 0.235528 96A 0.249693 97A 0.253027 98A 0.269190 99A 0.281503 100A 0.286069 101A 0.297259 102A 0.306990 103A 0.318725 104A 0.322731 105A 0.347596 106A 0.370548 107A 0.380961 108A 0.387496 109A 0.392504 110A 0.403399 111A 0.413056 112A 0.415221 113A 0.425268 114A 0.430952 115A 0.441664 116A 0.454125 117A 0.460477 118A 0.471414 119A 0.472665 120A 0.478871 121A 0.482800 122A 0.483065 123A 0.489117 124A 0.494630 125A 0.500775 126A 0.504920 127A 0.509944 128A 0.510852 129A 0.513449 130A 0.520758 131A 0.523802 132A 0.539168 133A 0.541338 134A 0.549739 135A 0.551256 136A 0.562466 137A 0.565845 138A 0.583981 139A 0.587865 140A 0.595637 141A 0.598206 142A 0.606717 143A 0.613647 144A 0.618986 145A 0.620575 146A 0.629856 147A 0.644093 148A 0.652993 149A 0.661939 150A 0.676658 151A 0.680816 152A 0.683453 153A 0.693680 154A 0.698429 155A 0.701918 156A 0.705061 157A 0.717200 158A 0.721298 159A 0.724266 160A 0.735018 161A 0.757708 162A 0.771057 163A 0.801405 164A 0.811834 165A 0.813786 166A 0.832782 167A 0.835431 168A 0.848251 169A 0.858456 170A 0.865029 171A 0.876217 172A 0.884853 173A 0.891146 174A 0.897741 175A 0.912741 176A 0.914703 177A 0.922235 178A 0.927587 179A 0.943271 180A 0.957134 181A 0.962416 182A 0.964070 183A 0.989772 184A 0.993846 185A 1.000666 186A 1.009179 187A 1.016582 188A 1.018684 189A 1.028449 190A 1.031789 191A 1.038091 192A 1.041537 193A 1.049370 194A 1.051754 195A 1.059136 196A 1.064995 197A 1.067275 198A 1.102852 199A 1.110418 200A 1.119777 201A 1.129377 202A 1.153277 203A 1.157543 204A 1.170792 205A 1.180922 206A 1.183988 207A 1.191519 208A 1.204804 209A 1.230322 210A 1.244790 211A 1.247022 212A 1.291540 213A 1.298211 214A 1.313914 215A 1.324317 216A 1.347032 217A 1.364799 218A 1.382129 219A 1.391430 220A 1.407067 221A 1.417725 222A 1.423145 223A 1.436591 224A 1.443267 225A 1.450958 226A 1.472496 227A 1.473778 228A 1.494428 229A 1.497812 230A 1.507224 231A 1.513806 232A 1.525438 233A 1.528578 234A 1.538322 235A 1.545803 236A 1.552144 237A 1.557692 238A 1.559129 239A 1.575105 240A 1.588594 241A 1.597333 242A 1.612030 243A 1.613987 244A 1.624661 245A 1.628213 246A 1.633100 247A 1.639149 248A 1.662668 249A 1.673277 250A 1.678092 251A 1.683070 252A 1.687636 253A 1.689787 254A 1.695309 255A 1.701580 256A 1.706274 257A 1.736412 258A 1.740504 259A 1.744936 260A 1.745376 261A 1.776401 262A 1.782086 263A 1.784596 264A 1.796259 265A 1.801229 266A 1.806071 267A 1.818819 268A 1.820622 269A 1.829928 270A 1.847652 271A 1.869552 272A 1.871741 273A 1.879344 274A 1.883877 275A 1.901724 276A 1.906711 277A 1.931586 278A 1.936927 279A 1.958174 280A 1.970621 281A 2.010535 282A 2.026569 283A 2.036785 284A 2.045273 285A 2.056043 286A 2.061029 287A 2.068377 288A 2.079394 289A 2.093197 290A 2.105823 291A 2.120586 292A 2.134113 293A 2.135816 294A 2.148380 295A 2.153648 296A 2.171095 297A 2.176257 298A 2.194765 299A 2.204009 300A 2.221522 301A 2.242530 302A 2.250125 303A 2.256841 304A 2.279125 305A 2.287992 306A 2.330752 307A 2.372982 308A 2.383205 309A 2.397064 310A 2.422731 311A 2.434762 312A 2.440151 313A 2.453008 314A 2.465675 315A 2.467512 316A 2.479782 317A 2.495827 318A 2.505371 319A 2.506767 320A 2.532886 321A 2.547138 322A 2.602983 323A 2.615576 324A 2.624253 325A 2.662121 326A 2.685670 327A 2.707705 328A 2.713228 329A 2.763862 330A 2.806132 331A 2.808265 332A 2.820282 333A 2.871178 334A 2.928819 335A 2.956959 336A 2.997522 337A 3.008155 338A 3.041988 339A 3.216558 340A 3.260238 341A 3.287616 342A 3.344229 343A 3.393405 344A 3.506645 345A 3.547899 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99922390835206 => Energetics <= Nuclear Repulsion Energy = 1324.4594266678427630 One-Electron Energy = -3790.2643406835345559 Two-Electron Energy = 1706.7366473887136635 DFT Exchange-Correlation Energy = -97.9309572813737645 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9992239083519507 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 : 3.8962343 -2.3522114 1.5440229 Dipole Y : 0.0076848 -1.5552452 -1.5475605 Dipole Z : -0.1674194 0.0539878 -0.1134315 Magnitude : 2.1890219 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:53:27 2023 Module time: user time = 176.45 seconds = 2.94 minutes system time = 0.97 seconds = 0.02 minutes total time = 178 seconds = 2.97 minutes Total time: user time = 12062.14 seconds = 201.04 minutes system time = 76.35 seconds = 1.27 minutes total time = 12158 seconds = 202.63 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:53:27 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.225474216704 -0.069130479603 0.030353610126 12.000000000000 C -3.621263803489 0.029129701776 0.056959005459 12.000000000000 C -3.381446607769 2.493110495368 0.051484857252 12.000000000000 C -4.231249926198 1.288643723958 0.062468364240 12.000000000000 C -2.017594958204 2.329698908085 0.035424236067 12.000000000000 H -6.454828758956 1.092514035597 0.092851358934 1.007825032230 H -6.453582485331 3.775103557098 0.074800477772 1.007825032230 N -1.549658376617 -1.251412594149 0.046083459306 14.003074004430 N -1.469589659806 1.081232204853 0.021552878428 14.003074004430 H -3.937906024040 4.676739777378 0.052253721418 1.007825032230 C -5.561078394586 3.147974005360 0.072309944479 12.000000000000 H -1.299552429436 3.152254571866 0.028137266754 1.007825032230 H -4.209809586647 -0.889190303807 0.083465668622 1.007825032230 C -5.569676349369 1.730522369760 0.077950589184 12.000000000000 C -4.245259315527 3.631746637825 0.058436761877 12.000000000000 H -0.436224110536 0.993528420412 -0.019715848393 1.007825032230 H -2.078363616082 -2.081971290655 -0.176162540308 1.007825032230 H -0.522593469493 -1.283278988358 -0.072576266084 1.007825032230 C 2.023968224059 -0.089939285293 -0.110076800512 12.000000000000 C 3.496644276030 -0.021064358930 -0.118176988559 12.000000000000 C 3.502429360473 -2.448219481102 -0.011238729863 12.000000000000 C 4.216577142208 -1.176289061451 -0.066708934409 12.000000000000 C 2.083260175671 -2.430220589405 -0.026815455452 12.000000000000 H 1.527446680895 -3.376071987985 0.013763337191 1.007825032230 H 3.944403829049 0.973530192912 -0.154682496555 1.007825032230 O 1.357555220525 0.959452063339 -0.124456883538 15.994914619570 N 1.366216450326 -1.328318945718 -0.081011541435 14.003074004430 C 5.645143304646 -1.488647604958 -0.034995417929 12.000000000000 C 4.450052849504 -3.463017182799 0.056111439620 12.000000000000 C 5.766173154904 -2.854394274869 0.043124398262 12.000000000000 H 6.448000825814 -0.757618178392 -0.065314523945 1.007825032230 H 6.702474315611 -3.410081569473 0.091626714267 1.007825032230 H 4.249347997681 -4.534000872242 0.109738463375 1.007825032230 Nuclear repulsion = 1324.459426667842763 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682361 Total Blocks = 5015 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001605302491 -0.001416043027 -0.000028692003 2 0.000960002424 0.000413596676 0.000130427410 3 -0.000962678539 0.002049893739 -0.000007964973 4 -0.002622750276 -0.002166410112 0.000163690890 5 0.000044399107 -0.001384168465 0.000022004791 6 -0.001206798430 -0.000936744241 0.000170690631 7 0.000082019041 0.000047525934 -0.000213970376 8 -0.001083145133 -0.001286817506 -0.000232803864 9 -0.000502182660 0.002088951014 -0.000068786583 10 -0.000127904224 0.000584166081 0.000029178304 11 -0.001855506694 -0.000563381603 0.000030951869 12 0.000499411458 0.000606048935 0.000108840801 13 0.000362298854 0.000601296700 0.000348789868 14 0.004321443729 0.001074560894 -0.000075212598 15 0.001705315066 -0.001073496831 -0.000092353183 16 0.000815871612 -0.000180862479 -0.000008665422 17 0.000703503147 0.001325327809 -0.000158485874 18 0.000337098302 0.000189942837 -0.000421851492 19 -0.001084672129 0.000031472619 0.000235758644 20 -0.000912209506 0.000778666591 -0.000242758198 21 -0.000217259192 0.000200134953 -0.000010098558 22 0.000546932313 0.000397908728 -0.000027290372 23 -0.001506644491 -0.000086642274 -0.000091742824 24 -0.000057014527 0.000194012047 0.000299350438 25 0.000186734770 -0.000388465556 0.000034774700 26 0.000843252126 0.000064548667 0.000214476812 27 0.001461024597 -0.000162659004 -0.000217186406 28 0.002564584847 -0.000870262675 -0.000032170211 29 0.001317101097 -0.000295477862 0.000031347064 30 -0.001557563867 0.001439139994 0.000006538721 31 -0.001440712825 -0.000809865855 -0.000112165090 32 0.000102390087 -0.000034256076 0.000255721166 33 -0.000294151737 -0.000477506573 -0.000048953259 *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:54:29 2023 Module time: user time = 61.47 seconds = 1.02 minutes system time = 0.55 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 12123.61 seconds = 202.06 minutes system time = 76.90 seconds = 1.28 minutes total time = 12220 seconds = 203.67 minutes ----------------------------------------- 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 -4.20553677 -0.13063767 0.05736001 6.000000 12.000000 -6.84319682 0.05504716 0.10763692 6.000000 12.000000 -6.39000800 4.71129604 0.09729228 6.000000 12.000000 -7.99590353 2.43518371 0.11804810 6.000000 12.000000 -3.81270190 4.40249289 0.06694210 1.000000 1.007825 -12.19785854 2.06455232 0.17546364 1.000000 1.007825 -12.19550343 7.13391182 0.14135242 7.000000 14.003074 -2.92842992 -2.36482707 0.08708512 7.000000 14.003074 -2.77712197 2.04323275 0.04072904 1.000000 1.007825 -7.44156389 8.83775734 0.09874522 6.000000 12.000000 -10.50891513 5.94880872 0.13664599 1.000000 1.007825 -2.45579818 5.95689782 0.05317173 1.000000 1.007825 -7.95538716 -1.68032615 0.15772725 6.000000 12.000000 -10.52516291 3.27021333 0.14730526 6.000000 12.000000 -8.02237744 6.86300650 0.11042948 1.000000 1.007825 -0.82434410 1.87749661 -0.03725755 1.000000 1.007825 -3.92753802 -3.93435554 -0.33289895 1.000000 1.007825 -0.98755853 -2.42504583 -0.13714927 6.000000 12.000000 3.82474563 -0.16996062 -0.20801501 6.000000 12.000000 6.60770004 -0.03980587 -0.22332214 6.000000 12.000000 6.61863227 -4.62646431 -0.02123812 6.000000 12.000000 7.96817599 -2.22286417 -0.12606162 6.000000 12.000000 3.93679118 -4.59245134 -0.05067387 1.000000 1.007825 2.88645590 -6.37985144 0.02600894 1.000000 1.007825 7.45384297 1.83970544 -0.29230755 8.000000 15.994915 2.56540757 1.81310163 -0.23518942 7.000000 14.003074 2.58177492 -2.51015901 -0.15308963 6.000000 12.000000 10.66777478 -2.81313627 -0.06613176 6.000000 12.000000 8.40938113 -6.54415404 0.10603525 6.000000 12.000000 10.89648805 -5.39402343 0.08149330 1.000000 1.007825 12.18495562 -1.43169086 -0.12342656 1.000000 1.007825 12.66584082 -6.44412023 0.17314940 1.000000 1.007825 8.03010393 -8.56801990 0.20737564 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.205537 -2.225474 Y(1) = -0.130638 -0.069130 Z(1) = 0.057360 0.030354 X(2) = -6.843197 -3.621264 Y(2) = 0.055047 0.029130 Z(2) = 0.107637 0.056959 X(3) = -6.390008 -3.381447 Y(3) = 4.711296 2.493110 Z(3) = 0.097292 0.051485 X(4) = -7.995904 -4.231250 Y(4) = 2.435184 1.288644 Z(4) = 0.118048 0.062468 X(5) = -3.812702 -2.017595 Y(5) = 4.402493 2.329699 Z(5) = 0.066942 0.035424 X(6) = -12.197859 -6.454829 Y(6) = 2.064552 1.092514 Z(6) = 0.175464 0.092851 X(7) = -12.195503 -6.453582 Y(7) = 7.133912 3.775104 Z(7) = 0.141352 0.074800 X(8) = -2.928430 -1.549658 Y(8) = -2.364827 -1.251413 Z(8) = 0.087085 0.046083 X(9) = -2.777122 -1.469590 Y(9) = 2.043233 1.081232 Z(9) = 0.040729 0.021553 X(10) = -7.441564 -3.937906 Y(10) = 8.837757 4.676740 Z(10) = 0.098745 0.052254 X(11) = -10.508915 -5.561078 Y(11) = 5.948809 3.147974 Z(11) = 0.136646 0.072310 X(12) = -2.455798 -1.299552 Y(12) = 5.956898 3.152255 Z(12) = 0.053172 0.028137 X(13) = -7.955387 -4.209810 Y(13) = -1.680326 -0.889190 Z(13) = 0.157727 0.083466 X(14) = -10.525163 -5.569676 Y(14) = 3.270213 1.730522 Z(14) = 0.147305 0.077951 X(15) = -8.022377 -4.245259 Y(15) = 6.863007 3.631747 Z(15) = 0.110429 0.058437 X(16) = -0.824344 -0.436224 Y(16) = 1.877497 0.993528 Z(16) = -0.037258 -0.019716 X(17) = -3.927538 -2.078364 Y(17) = -3.934356 -2.081971 Z(17) = -0.332899 -0.176163 X(18) = -0.987559 -0.522593 Y(18) = -2.425046 -1.283279 Z(18) = -0.137149 -0.072576 X(19) = 3.824746 2.023968 Y(19) = -0.169961 -0.089939 Z(19) = -0.208015 -0.110077 X(20) = 6.607700 3.496644 Y(20) = -0.039806 -0.021064 Z(20) = -0.223322 -0.118177 X(21) = 6.618632 3.502429 Y(21) = -4.626464 -2.448219 Z(21) = -0.021238 -0.011239 X(22) = 7.968176 4.216577 Y(22) = -2.222864 -1.176289 Z(22) = -0.126062 -0.066709 X(23) = 3.936791 2.083260 Y(23) = -4.592451 -2.430221 Z(23) = -0.050674 -0.026815 X(24) = 2.886456 1.527447 Y(24) = -6.379851 -3.376072 Z(24) = 0.026009 0.013763 X(25) = 7.453843 3.944404 Y(25) = 1.839705 0.973530 Z(25) = -0.292308 -0.154682 X(26) = 2.565408 1.357555 Y(26) = 1.813102 0.959452 Z(26) = -0.235189 -0.124457 X(27) = 2.581775 1.366216 Y(27) = -2.510159 -1.328319 Z(27) = -0.153090 -0.081012 X(28) = 10.667775 5.645143 Y(28) = -2.813136 -1.488648 Z(28) = -0.066132 -0.034995 X(29) = 8.409381 4.450053 Y(29) = -6.544154 -3.463017 Z(29) = 0.106035 0.056111 X(30) = 10.896488 5.766173 Y(30) = -5.394023 -2.854394 Z(30) = 0.081493 0.043124 X(31) = 12.184956 6.448001 Y(31) = -1.431691 -0.757618 Z(31) = -0.123427 -0.065315 X(32) = 12.665841 6.702474 Y(32) = -6.444120 -3.410082 Z(32) = 0.173149 0.091627 X(33) = 8.030104 4.249348 Y(33) = -8.568020 -4.534001 Z(33) = 0.207376 0.109738 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.22547 0.01323 0.00138 -2.22410 Y(1) -0.06913 0.01167 0.00004 -0.06909 Z(1) 0.03035 0.00024 -0.00015 0.03020 X(2) -3.62126 -0.00791 -0.00036 -3.62162 Y(2) 0.02913 -0.00341 -0.00040 0.02873 Z(2) 0.05696 -0.00107 -0.00074 0.05622 X(3) -3.38145 0.00793 0.00072 -3.38073 Y(3) 2.49311 -0.01689 -0.00250 2.49061 Z(3) 0.05148 0.00007 0.00050 0.05199 X(4) -4.23125 0.02161 0.00141 -4.22984 Y(4) 1.28864 0.01785 0.00130 1.28994 Z(4) 0.06247 -0.00135 -0.00027 0.06220 X(5) -2.01759 -0.00037 0.00037 -2.01723 Y(5) 2.32970 0.01140 -0.00086 2.32884 Z(5) 0.03542 -0.00018 0.00020 0.03562 X(6) -6.45483 0.00994 -0.00036 -6.45519 Y(6) 1.09251 0.00772 -0.00044 1.09207 Z(6) 0.09285 -0.00141 -0.00072 0.09214 X(7) -6.45358 -0.00068 0.00059 -6.45300 Y(7) 3.77510 -0.00039 -0.00082 3.77428 Z(7) 0.07480 0.00176 0.00041 0.07521 X(8) -1.54966 0.00892 0.00054 -1.54912 Y(8) -1.25141 0.01060 -0.00015 -1.25156 Z(8) 0.04608 0.00192 -0.00004 0.04605 X(9) -1.46959 0.00414 0.00055 -1.46904 Y(9) 1.08123 -0.01721 -0.00127 1.07996 Z(9) 0.02155 0.00057 -0.00012 0.02143 X(10) -3.93791 0.00105 0.00072 -3.93718 Y(10) 4.67674 -0.00481 -0.00102 4.67572 Z(10) 0.05225 -0.00024 0.00051 0.05276 X(11) -5.56108 0.01529 0.00067 -5.56041 Y(11) 3.14797 0.00464 0.00034 3.14831 Z(11) 0.07231 -0.00026 0.00051 0.07282 X(12) -1.29955 -0.00411 -0.00024 -1.29979 Y(12) 3.15225 -0.00499 -0.00113 3.15112 Z(12) 0.02814 -0.00090 0.00028 0.02841 X(13) -4.20981 -0.00298 -0.00091 -4.21072 Y(13) -0.88919 -0.00495 -0.00185 -0.89104 Z(13) 0.08347 -0.00287 -0.00143 0.08203 X(14) -5.56968 -0.03560 -0.00210 -5.57178 Y(14) 1.73052 -0.00885 -0.00032 1.73020 Z(14) 0.07795 0.00062 -0.00031 0.07764 X(15) -4.24526 -0.01405 -0.00068 -4.24594 Y(15) 3.63175 0.00884 -0.00036 3.63139 Z(15) 0.05844 0.00076 0.00060 0.05903 X(16) -0.43622 -0.00672 -0.00107 -0.43729 Y(16) 0.99353 0.00149 -0.00049 0.99304 Z(16) -0.01972 0.00007 -0.00120 -0.02091 X(17) -2.07836 -0.00580 0.00026 -2.07810 Y(17) -2.08197 -0.01092 -0.00188 -2.08385 Z(17) -0.17616 0.00131 0.00211 -0.17405 X(18) -0.52259 -0.00278 0.00042 -0.52218 Y(18) -1.28328 -0.00156 -0.00068 -1.28396 Z(18) -0.07258 0.00348 0.00349 -0.06908 X(19) 2.02397 0.00894 0.00130 2.02527 Y(19) -0.08994 -0.00026 0.00171 -0.08823 Z(19) -0.11008 -0.00194 -0.00057 -0.11065 X(20) 3.49664 0.00752 0.00158 3.49823 Y(20) -0.02106 -0.00642 0.00075 -0.02031 Z(20) -0.11818 0.00200 0.00005 -0.11813 X(21) 3.50243 0.00179 -0.00067 3.50176 Y(21) -2.44822 -0.00165 0.00011 -2.44810 Z(21) -0.01124 0.00008 0.00022 -0.01102 X(22) 4.21658 -0.00451 0.00024 4.21682 Y(22) -1.17629 -0.00328 0.00021 -1.17608 Z(22) -0.06671 0.00022 -0.00003 -0.06674 X(23) 2.08326 0.01241 -0.00001 2.08325 Y(23) -2.43022 0.00071 0.00157 -2.42865 Z(23) -0.02682 0.00076 0.00020 -0.02661 X(24) 1.52745 0.00047 -0.00024 1.52721 Y(24) -3.37607 -0.00160 0.00191 -3.37416 Z(24) 0.01376 -0.00247 -0.00241 0.01136 X(25) 3.94440 -0.00154 0.00135 3.94576 Y(25) 0.97353 0.00320 0.00056 0.97409 Z(25) -0.15468 -0.00029 -0.00103 -0.15571 X(26) 1.35756 -0.00695 0.00032 1.35788 Y(26) 0.95945 -0.00053 0.00126 0.96071 Z(26) -0.12446 -0.00177 -0.00185 -0.12631 X(27) 1.36622 -0.01204 -0.00158 1.36464 Y(27) -1.32832 0.00134 0.00115 -1.32717 Z(27) -0.08101 0.00179 0.00065 -0.08036 X(28) 5.64514 -0.02113 -0.00109 5.64405 Y(28) -1.48865 0.00717 -0.00006 -1.48870 Z(28) -0.03500 0.00027 0.00035 -0.03464 X(29) 4.45005 -0.01085 -0.00238 4.44767 Y(29) -3.46302 0.00243 -0.00011 -3.46313 Z(29) 0.05611 -0.00026 -0.00024 0.05587 X(30) 5.76617 0.01283 -0.00099 5.76518 Y(30) -2.85439 -0.01186 -0.00165 -2.85604 Z(30) 0.04312 -0.00005 0.00043 0.04355 X(31) 6.44800 0.01187 0.00193 6.44993 Y(31) -0.75762 0.00667 -0.00056 -0.75818 Z(31) -0.06531 0.00092 0.00077 -0.06455 X(32) 6.70247 -0.00084 -0.00035 6.70212 Y(32) -3.41008 0.00028 -0.00211 -3.41219 Z(32) 0.09163 -0.00211 -0.00045 0.09118 X(33) 4.24935 0.00242 -0.00156 4.24778 Y(33) -4.53400 0.00393 0.00096 -4.53304 Z(33) 0.10974 0.00040 0.00091 0.11065 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 47 -856.99922391 -1.64e-04 4.32e-03 9.66e-04 o 6.60e-03 2.05e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2240956885 -0.0690862696 0.0302037761 C -3.6216248589 0.0287327411 0.0562218915 C -3.3807305141 2.4906077805 0.0519854838 C -4.2298402987 1.2899413362 0.0621968307 C -2.0172256615 2.3288380867 0.0356249494 H -6.4551893816 1.0920699321 0.0921350102 H -6.4529952044 3.7742813328 0.0752147129 N -1.5491206732 -1.2515631451 0.0460472030 N -1.4690425034 1.0799582917 0.0214340418 H -3.9371810305 4.6757222478 0.0527633187 C -5.5604131715 3.1483147657 0.0728172877 H -1.2997930734 3.1511211424 0.0284131559 H -4.2107234539 -0.8910425494 0.0820313296 C -5.5717784814 1.7302045182 0.0776397905 C -4.2459386368 3.6313876349 0.0590347369 H -0.4372895137 0.9930431228 -0.0209128005 H -2.0780995732 -2.0838467624 -0.1740534815 H -0.5221766588 -1.2839637924 -0.0690832340 C 2.0252712768 -0.0882259795 -0.1106496831 C 3.4982271617 -0.0203136465 -0.1181318725 C 3.5017583112 -2.4481049917 -0.0110164879 C 4.2168203066 -1.1760773680 -0.0667386105 C 2.0832473764 -2.4286491658 -0.0266110266 H 1.5272055668 -3.3741629964 0.0113579559 H 3.9457580681 0.9740945784 -0.1557140698 O 1.3578753724 0.9607083583 -0.1263080404 N 1.3646383701 -1.3271736165 -0.0803632927 C 5.6440535443 -1.4887045187 -0.0346438150 C 4.4476749634 -3.4631303378 0.0558667464 C 5.7651819802 -2.8560447079 0.0435545997 H 6.4499319120 -0.7581808562 -0.0645471702 H 6.7021232049 -3.4121885586 0.0911803574 H 4.2477842928 -4.5330437189 0.1106517746 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.224062822420 -0.069109106354 0.030251351939 C -3.621591992884 0.028709904380 0.056269467240 C -3.380697648085 2.490584943759 0.052033059619 C -4.229807432695 1.289918499487 0.062244406512 C -2.017192795430 2.328815249996 0.035672525235 H -6.455156515581 1.092047095327 0.092182585991 H -6.452962338376 3.774258496096 0.075262288710 N -1.549087807190 -1.251585981872 0.046094778818 N -1.469009637331 1.079935454974 0.021481617575 H -3.937148164421 4.675699411081 0.052810894495 C -5.560380305429 3.148291928966 0.072864863446 H -1.299760207347 3.151098305657 0.028460731641 H -4.210690587867 -0.891065386147 0.082078905402 C -5.571745615295 1.730181681439 0.077687366270 C -4.245905770783 3.631364798168 0.059082312719 H -0.437256647636 0.993020286038 -0.020865224737 H -2.078066707186 -2.083869599112 -0.174005905692 H -0.522143792738 -1.283986629158 -0.069035658258 C 2.025304142836 -0.088248816238 -0.110602107275 C 3.498260027753 -0.020336483206 -0.118084296735 C 3.501791177258 -2.448127828455 -0.010968912089 C 4.216853172695 -1.176100204750 -0.066691034713 C 2.083280242440 -2.428672002512 -0.026563450818 H 1.527238432864 -3.374185833112 0.011405531654 H 3.945790934182 0.974071741646 -0.155666494006 O 1.357908238421 0.960685521572 -0.126260464569 N 1.364671236174 -1.327196453205 -0.080315716881 C 5.644086410332 -1.488727355454 -0.034596239196 C 4.447707829467 -3.463153174488 0.055914322212 C 5.765214846216 -2.856067544673 0.043602175529 H 6.449964778029 -0.758203692979 -0.064499594375 H 6.702156070939 -3.412211395385 0.091227933166 H 4.247817158867 -4.533066555660 0.110699350419 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:54:30 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.224062822420 -0.069109106354 0.030251351939 12.000000000000 C -3.621591992884 0.028709904380 0.056269467240 12.000000000000 C -3.380697648085 2.490584943759 0.052033059619 12.000000000000 C -4.229807432695 1.289918499487 0.062244406512 12.000000000000 C -2.017192795430 2.328815249996 0.035672525235 12.000000000000 H -6.455156515581 1.092047095327 0.092182585991 1.007825032230 H -6.452962338376 3.774258496096 0.075262288710 1.007825032230 N -1.549087807190 -1.251585981872 0.046094778818 14.003074004430 N -1.469009637331 1.079935454974 0.021481617575 14.003074004430 H -3.937148164421 4.675699411081 0.052810894495 1.007825032230 C -5.560380305429 3.148291928966 0.072864863446 12.000000000000 H -1.299760207347 3.151098305657 0.028460731641 1.007825032230 H -4.210690587867 -0.891065386147 0.082078905402 1.007825032230 C -5.571745615295 1.730181681439 0.077687366270 12.000000000000 C -4.245905770783 3.631364798168 0.059082312719 12.000000000000 H -0.437256647636 0.993020286038 -0.020865224737 1.007825032230 H -2.078066707186 -2.083869599112 -0.174005905692 1.007825032230 H -0.522143792738 -1.283986629158 -0.069035658258 1.007825032230 C 2.025304142836 -0.088248816238 -0.110602107275 12.000000000000 C 3.498260027753 -0.020336483206 -0.118084296735 12.000000000000 C 3.501791177258 -2.448127828455 -0.010968912089 12.000000000000 C 4.216853172695 -1.176100204750 -0.066691034713 12.000000000000 C 2.083280242440 -2.428672002512 -0.026563450818 12.000000000000 H 1.527238432864 -3.374185833112 0.011405531654 1.007825032230 H 3.945790934182 0.974071741646 -0.155666494006 1.007825032230 O 1.357908238421 0.960685521572 -0.126260464569 15.994914619570 N 1.364671236174 -1.327196453205 -0.080315716881 14.003074004430 C 5.644086410332 -1.488727355454 -0.034596239196 12.000000000000 C 4.447707829467 -3.463153174488 0.055914322212 12.000000000000 C 5.765214846216 -2.856067544673 0.043602175529 12.000000000000 H 6.449964778029 -0.758203692979 -0.064499594375 1.007825032230 H 6.702156070939 -3.412211395385 0.091227933166 1.007825032230 H 4.247817158867 -4.533066555660 0.110699350419 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04848 B = 0.00392 C = 0.00362 [cm^-1] Rotational constants: A = 1453.51606 B = 117.40394 C = 108.66341 [MHz] Nuclear repulsion = 1324.444723567043184 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682371 Total Blocks = 5008 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.031 GiB; user supplied 45.818 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46917 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.2953 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.076 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1996383257E-04. Reciprocal condition number of the overlap matrix is 6.9968939830E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99789499839790 -8.56998e+02 4.98698e-05 @DF-RKS iter 1: -856.99922547454230 -1.33048e-03 1.94390e-05 DIIS @DF-RKS iter 2: -856.99513366670487 4.09181e-03 1.62529e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99922844209630 -4.09478e-03 2.48191e-05 DIIS @DF-RKS iter 4: -856.99927295417888 -4.45121e-05 3.37961e-06 DIIS @DF-RKS iter 5: -856.99927379553924 -8.41360e-07 1.86849e-06 DIIS @DF-RKS iter 6: -856.99927384364048 -4.81012e-08 1.43920e-06 DIIS @DF-RKS iter 7: -856.99927407433108 -2.30691e-07 6.96246e-07 DIIS @DF-RKS iter 8: -856.99927413872115 -6.43901e-08 1.85674e-07 DIIS @DF-RKS iter 9: -856.99927414163915 -2.91800e-09 1.03359e-07 DIIS @DF-RKS iter 10: -856.99927414264198 -1.00283e-09 5.00562e-08 DIIS @DF-RKS iter 11: -856.99927414287095 -2.28965e-10 2.78672e-08 DIIS @DF-RKS iter 12: -856.99927414297940 -1.08457e-10 4.95057e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000155365 ; deviation = 1.554e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136424 2A -14.380646 3A -14.341219 4A -14.337183 5A -10.297833 6A -10.273938 7A -10.255823 8A -10.236117 9A -10.222438 10A -10.219279 11A -10.218574 12A -10.210290 13A -10.208995 14A -10.202378 15A -10.186188 16A -10.183990 17A -10.177187 18A -10.170100 19A -10.164354 20A -10.158946 21A -1.047797 22A -0.992004 23A -0.939359 24A -0.904385 25A -0.883576 26A -0.850469 27A -0.788459 28A -0.767384 29A -0.749442 30A -0.739198 31A -0.694066 32A -0.679760 33A -0.644668 34A -0.635396 35A -0.604259 36A -0.590889 37A -0.570432 38A -0.564394 39A -0.541842 40A -0.536641 41A -0.513358 42A -0.498250 43A -0.493578 44A -0.478779 45A -0.473902 46A -0.455392 47A -0.447978 48A -0.440111 49A -0.437630 50A -0.433405 51A -0.430779 52A -0.407446 53A -0.402237 54A -0.387282 55A -0.384397 56A -0.369833 57A -0.367606 58A -0.361316 59A -0.351577 60A -0.334973 61A -0.331241 62A -0.319825 63A -0.297338 64A -0.279494 65A -0.269185 66A -0.249914 67A -0.238018 68A -0.215263 69A -0.153861 Virtual: 70A -0.139743 71A -0.036069 72A -0.026268 73A 0.024449 74A 0.030657 75A 0.056488 76A 0.059090 77A 0.070237 78A 0.080003 79A 0.086678 80A 0.088353 81A 0.097948 82A 0.101033 83A 0.107312 84A 0.117448 85A 0.119103 86A 0.135080 87A 0.145621 88A 0.149890 89A 0.160802 90A 0.166500 91A 0.168596 92A 0.197031 93A 0.204460 94A 0.221701 95A 0.235523 96A 0.248844 97A 0.253017 98A 0.269340 99A 0.281281 100A 0.285957 101A 0.297203 102A 0.306822 103A 0.318614 104A 0.322785 105A 0.347565 106A 0.370823 107A 0.380906 108A 0.387193 109A 0.392516 110A 0.403318 111A 0.413039 112A 0.415120 113A 0.425036 114A 0.431082 115A 0.441489 116A 0.453986 117A 0.460521 118A 0.471370 119A 0.472901 120A 0.478782 121A 0.482901 122A 0.483133 123A 0.489196 124A 0.494841 125A 0.500784 126A 0.504846 127A 0.509994 128A 0.510790 129A 0.512924 130A 0.520506 131A 0.523728 132A 0.539276 133A 0.541112 134A 0.549681 135A 0.551410 136A 0.562614 137A 0.565716 138A 0.584102 139A 0.587861 140A 0.595763 141A 0.597979 142A 0.606665 143A 0.613753 144A 0.618700 145A 0.620348 146A 0.630000 147A 0.643968 148A 0.652537 149A 0.661931 150A 0.676763 151A 0.681012 152A 0.683410 153A 0.693424 154A 0.698446 155A 0.701800 156A 0.704862 157A 0.717302 158A 0.721085 159A 0.724131 160A 0.734761 161A 0.757656 162A 0.770990 163A 0.801456 164A 0.811398 165A 0.814011 166A 0.832554 167A 0.835460 168A 0.847973 169A 0.858352 170A 0.864922 171A 0.876261 172A 0.884861 173A 0.890971 174A 0.897848 175A 0.912899 176A 0.914593 177A 0.922123 178A 0.927584 179A 0.943068 180A 0.957024 181A 0.962356 182A 0.964312 183A 0.989651 184A 0.993794 185A 1.000801 186A 1.009371 187A 1.016464 188A 1.018756 189A 1.028705 190A 1.031818 191A 1.038169 192A 1.041272 193A 1.049300 194A 1.051616 195A 1.059167 196A 1.064786 197A 1.067865 198A 1.102632 199A 1.110341 200A 1.119363 201A 1.129168 202A 1.153193 203A 1.157568 204A 1.170682 205A 1.180970 206A 1.183854 207A 1.191430 208A 1.204667 209A 1.230373 210A 1.244615 211A 1.246911 212A 1.291629 213A 1.298580 214A 1.313907 215A 1.324287 216A 1.347002 217A 1.364528 218A 1.382134 219A 1.391685 220A 1.406826 221A 1.417555 222A 1.423157 223A 1.436948 224A 1.443319 225A 1.451276 226A 1.472150 227A 1.473652 228A 1.494796 229A 1.497766 230A 1.506951 231A 1.514063 232A 1.524763 233A 1.528273 234A 1.538318 235A 1.545722 236A 1.552448 237A 1.557784 238A 1.558998 239A 1.574736 240A 1.588568 241A 1.597485 242A 1.611857 243A 1.613774 244A 1.623914 245A 1.628121 246A 1.633412 247A 1.638950 248A 1.662244 249A 1.673490 250A 1.678253 251A 1.683199 252A 1.687437 253A 1.689859 254A 1.694701 255A 1.701708 256A 1.705951 257A 1.736071 258A 1.740333 259A 1.745566 260A 1.745755 261A 1.776522 262A 1.781966 263A 1.784334 264A 1.795582 265A 1.801053 266A 1.805719 267A 1.818731 268A 1.819914 269A 1.829710 270A 1.847943 271A 1.869521 272A 1.871685 273A 1.878979 274A 1.884220 275A 1.901556 276A 1.906119 277A 1.931315 278A 1.936724 279A 1.958634 280A 1.970852 281A 2.010564 282A 2.026184 283A 2.036581 284A 2.045185 285A 2.056426 286A 2.061094 287A 2.068237 288A 2.080106 289A 2.092497 290A 2.105710 291A 2.120389 292A 2.133965 293A 2.135747 294A 2.148380 295A 2.153577 296A 2.170461 297A 2.176389 298A 2.194515 299A 2.204040 300A 2.221102 301A 2.242707 302A 2.250161 303A 2.256678 304A 2.278325 305A 2.287675 306A 2.330578 307A 2.372801 308A 2.383002 309A 2.396656 310A 2.423053 311A 2.435092 312A 2.439831 313A 2.452541 314A 2.465559 315A 2.467378 316A 2.480425 317A 2.495660 318A 2.504918 319A 2.506601 320A 2.532216 321A 2.546944 322A 2.602810 323A 2.615214 324A 2.623622 325A 2.661534 326A 2.684949 327A 2.707418 328A 2.712685 329A 2.763889 330A 2.806466 331A 2.807737 332A 2.820804 333A 2.871432 334A 2.928950 335A 2.957321 336A 2.997338 337A 3.008180 338A 3.041604 339A 3.214981 340A 3.261165 341A 3.287474 342A 3.344266 343A 3.392401 344A 3.506223 345A 3.548334 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99927414297940 => Energetics <= Nuclear Repulsion Energy = 1324.4447235670431837 One-Electron Energy = -3790.2341420894954354 Two-Electron Energy = 1706.7196765803853395 DFT Exchange-Correlation Energy = -97.9295322009125044 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9992741429794023 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 : 3.8808062 -2.3512999 1.5295063 Dipole Y : 0.0199927 -1.5625985 -1.5426058 Dipole Z : -0.1668458 0.0557304 -0.1111155 Magnitude : 2.1751710 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:57:15 2023 Module time: user time = 164.72 seconds = 2.75 minutes system time = 0.83 seconds = 0.01 minutes total time = 165 seconds = 2.75 minutes Total time: user time = 12288.60 seconds = 204.81 minutes system time = 77.73 seconds = 1.30 minutes total time = 12386 seconds = 206.43 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:57:15 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.224062822420 -0.069109106354 0.030251351939 12.000000000000 C -3.621591992884 0.028709904380 0.056269467240 12.000000000000 C -3.380697648085 2.490584943759 0.052033059619 12.000000000000 C -4.229807432695 1.289918499487 0.062244406512 12.000000000000 C -2.017192795430 2.328815249996 0.035672525235 12.000000000000 H -6.455156515581 1.092047095327 0.092182585991 1.007825032230 H -6.452962338376 3.774258496096 0.075262288710 1.007825032230 N -1.549087807190 -1.251585981872 0.046094778818 14.003074004430 N -1.469009637331 1.079935454974 0.021481617575 14.003074004430 H -3.937148164421 4.675699411081 0.052810894495 1.007825032230 C -5.560380305429 3.148291928966 0.072864863446 12.000000000000 H -1.299760207347 3.151098305657 0.028460731641 1.007825032230 H -4.210690587867 -0.891065386147 0.082078905402 1.007825032230 C -5.571745615295 1.730181681439 0.077687366270 12.000000000000 C -4.245905770783 3.631364798168 0.059082312719 12.000000000000 H -0.437256647636 0.993020286038 -0.020865224737 1.007825032230 H -2.078066707186 -2.083869599112 -0.174005905692 1.007825032230 H -0.522143792738 -1.283986629158 -0.069035658258 1.007825032230 C 2.025304142836 -0.088248816238 -0.110602107275 12.000000000000 C 3.498260027753 -0.020336483206 -0.118084296735 12.000000000000 C 3.501791177258 -2.448127828455 -0.010968912089 12.000000000000 C 4.216853172695 -1.176100204750 -0.066691034713 12.000000000000 C 2.083280242440 -2.428672002512 -0.026563450818 12.000000000000 H 1.527238432864 -3.374185833112 0.011405531654 1.007825032230 H 3.945790934182 0.974071741646 -0.155666494006 1.007825032230 O 1.357908238421 0.960685521572 -0.126260464569 15.994914619570 N 1.364671236174 -1.327196453205 -0.080315716881 14.003074004430 C 5.644086410332 -1.488727355454 -0.034596239196 12.000000000000 C 4.447707829467 -3.463153174488 0.055914322212 12.000000000000 C 5.765214846216 -2.856067544673 0.043602175529 12.000000000000 H 6.449964778029 -0.758203692979 -0.064499594375 1.007825032230 H 6.702156070939 -3.412211395385 0.091227933166 1.007825032230 H 4.247817158867 -4.533066555660 0.110699350419 1.007825032230 Nuclear repulsion = 1324.444723567043184 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682371 Total Blocks = 5008 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000232117321 -0.000252002727 -0.000027164128 2 0.000287724228 0.000451464338 0.000110747118 3 -0.000279028155 -0.000711255748 0.000037965883 4 0.000054437492 0.000297045120 0.000125429953 5 0.000020725559 -0.000717218324 0.000018500641 6 -0.000534064175 -0.000507813687 0.000158725733 7 0.000349795268 -0.000385157410 -0.000223772695 8 -0.000275727198 -0.000458779695 -0.000089565907 9 0.000143513504 0.000885577050 -0.000099817164 10 -0.000095817057 0.000420337653 0.000012591828 11 -0.000826016660 0.000385558515 0.000084408545 12 0.000273912601 0.000325618631 0.000116790596 13 -0.000176658262 -0.000359935041 0.000356822483 14 0.000921010310 0.000276592554 -0.000060279777 15 0.000032448465 -0.000272849596 -0.000114305413 16 -0.000340347331 -0.000036423934 -0.000002828830 17 0.000238815461 0.000407022836 -0.000383306959 18 -0.000092803423 0.000205118448 -0.000291231361 19 0.000011287329 0.000463277343 0.000092257443 20 -0.000106199782 0.000725350444 -0.000109547824 21 -0.000061403815 -0.000804876324 0.000113838972 22 0.000693045128 0.000626243589 -0.000169825065 23 -0.000476736285 -0.000148336941 0.000078707521 24 -0.000000435381 0.000411040338 0.000149958737 25 0.000048825009 -0.000484234635 -0.000002646054 26 0.000307609674 0.000197456309 0.000218969582 27 -0.000142652577 -0.000629948985 -0.000166581703 28 0.000661964168 -0.000096911310 -0.000085077999 29 -0.000032272286 -0.000492226992 -0.000126515394 30 -0.001271798691 0.000272158733 0.000193990786 31 -0.000366969461 -0.000043219927 -0.000123721200 32 0.000601954201 -0.000270281648 0.000222975044 33 0.000016457719 0.000275534831 -0.000025391062 *** tstop() called on luna74.fzu.cz at Fri Apr 14 16:58:17 2023 Module time: user time = 61.09 seconds = 1.02 minutes system time = 0.56 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 12349.70 seconds = 205.83 minutes system time = 78.29 seconds = 1.30 minutes total time = 12448 seconds = 207.47 minutes ----------------------------------------- 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 -4.20286962 -0.13059728 0.05716677 6.000000 12.000000 -6.84381700 0.05425386 0.10633388 6.000000 12.000000 -6.38859267 4.70652344 0.09832823 6.000000 12.000000 -7.99317761 2.43759269 0.11762488 6.000000 12.000000 -3.81194193 4.40082302 0.06741130 1.000000 1.007825 -12.19847791 2.06366993 0.17419984 1.000000 1.007825 -12.19433152 7.13231488 0.14222511 7.000000 14.003074 -2.92735170 -2.36515473 0.08710651 7.000000 14.003074 -2.77602589 2.04078224 0.04059437 1.000000 1.007825 -7.44013175 8.83579133 0.09979813 6.000000 12.000000 -10.50759593 5.94940951 0.13769464 1.000000 1.007825 -2.45619082 5.95471279 0.05378299 1.000000 1.007825 -7.95705201 -1.68386954 0.15510665 6.000000 12.000000 -10.52907325 3.26956953 0.14680785 6.000000 12.000000 -8.02359906 6.86228493 0.11164939 1.000000 1.007825 -0.82629531 1.87653638 -0.03942956 1.000000 1.007825 -3.92697695 -3.93794282 -0.32882351 1.000000 1.007825 -0.98670877 -2.42638308 -0.13045849 6.000000 12.000000 3.82727015 -0.16676609 -0.20900769 6.000000 12.000000 6.61075337 -0.03843038 -0.22314698 6.000000 12.000000 6.61742627 -4.62629112 -0.02072824 6.000000 12.000000 7.96869761 -2.22250728 -0.12602779 6.000000 12.000000 3.93682910 -4.58952493 -0.05019765 1.000000 1.007825 2.88606237 -6.37628712 0.02155333 1.000000 1.007825 7.45646421 1.84072882 -0.29416704 8.000000 15.994915 2.56607467 1.81543253 -0.23859770 7.000000 14.003074 2.57885489 -2.50803781 -0.15177471 6.000000 12.000000 10.66577754 -2.81328698 -0.06537742 6.000000 12.000000 8.40494968 -6.54441103 0.10566276 6.000000 12.000000 10.89467711 -5.39718546 0.08239617 1.000000 1.007825 12.18866695 -1.43279733 -0.12188657 1.000000 1.007825 12.66523942 -6.44814502 0.17239581 1.000000 1.007825 8.02721106 -8.56625430 0.20919145 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.202870 -2.224063 Y(1) = -0.130597 -0.069109 Z(1) = 0.057167 0.030251 X(2) = -6.843817 -3.621592 Y(2) = 0.054254 0.028710 Z(2) = 0.106334 0.056269 X(3) = -6.388593 -3.380698 Y(3) = 4.706523 2.490585 Z(3) = 0.098328 0.052033 X(4) = -7.993178 -4.229807 Y(4) = 2.437593 1.289918 Z(4) = 0.117625 0.062244 X(5) = -3.811942 -2.017193 Y(5) = 4.400823 2.328815 Z(5) = 0.067411 0.035673 X(6) = -12.198478 -6.455157 Y(6) = 2.063670 1.092047 Z(6) = 0.174200 0.092183 X(7) = -12.194332 -6.452962 Y(7) = 7.132315 3.774258 Z(7) = 0.142225 0.075262 X(8) = -2.927352 -1.549088 Y(8) = -2.365155 -1.251586 Z(8) = 0.087107 0.046095 X(9) = -2.776026 -1.469010 Y(9) = 2.040782 1.079935 Z(9) = 0.040594 0.021482 X(10) = -7.440132 -3.937148 Y(10) = 8.835791 4.675699 Z(10) = 0.099798 0.052811 X(11) = -10.507596 -5.560380 Y(11) = 5.949410 3.148292 Z(11) = 0.137695 0.072865 X(12) = -2.456191 -1.299760 Y(12) = 5.954713 3.151098 Z(12) = 0.053783 0.028461 X(13) = -7.957052 -4.210691 Y(13) = -1.683870 -0.891065 Z(13) = 0.155107 0.082079 X(14) = -10.529073 -5.571746 Y(14) = 3.269570 1.730182 Z(14) = 0.146808 0.077687 X(15) = -8.023599 -4.245906 Y(15) = 6.862285 3.631365 Z(15) = 0.111649 0.059082 X(16) = -0.826295 -0.437257 Y(16) = 1.876536 0.993020 Z(16) = -0.039430 -0.020865 X(17) = -3.926977 -2.078067 Y(17) = -3.937943 -2.083870 Z(17) = -0.328824 -0.174006 X(18) = -0.986709 -0.522144 Y(18) = -2.426383 -1.283987 Z(18) = -0.130458 -0.069036 X(19) = 3.827270 2.025304 Y(19) = -0.166766 -0.088249 Z(19) = -0.209008 -0.110602 X(20) = 6.610753 3.498260 Y(20) = -0.038430 -0.020336 Z(20) = -0.223147 -0.118084 X(21) = 6.617426 3.501791 Y(21) = -4.626291 -2.448128 Z(21) = -0.020728 -0.010969 X(22) = 7.968698 4.216853 Y(22) = -2.222507 -1.176100 Z(22) = -0.126028 -0.066691 X(23) = 3.936829 2.083280 Y(23) = -4.589525 -2.428672 Z(23) = -0.050198 -0.026563 X(24) = 2.886062 1.527238 Y(24) = -6.376287 -3.374186 Z(24) = 0.021553 0.011406 X(25) = 7.456464 3.945791 Y(25) = 1.840729 0.974072 Z(25) = -0.294167 -0.155666 X(26) = 2.566075 1.357908 Y(26) = 1.815433 0.960686 Z(26) = -0.238598 -0.126260 X(27) = 2.578855 1.364671 Y(27) = -2.508038 -1.327196 Z(27) = -0.151775 -0.080316 X(28) = 10.665778 5.644086 Y(28) = -2.813287 -1.488727 Z(28) = -0.065377 -0.034596 X(29) = 8.404950 4.447708 Y(29) = -6.544411 -3.463153 Z(29) = 0.105663 0.055914 X(30) = 10.894677 5.765215 Y(30) = -5.397185 -2.856068 Z(30) = 0.082396 0.043602 X(31) = 12.188667 6.449965 Y(31) = -1.432797 -0.758204 Z(31) = -0.121887 -0.064500 X(32) = 12.665239 6.702156 Y(32) = -6.448145 -3.412211 Z(32) = 0.172396 0.091228 X(33) = 8.027211 4.247817 Y(33) = -8.566254 -4.533067 Z(33) = 0.209191 0.110699 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.22406 -0.00191 -0.00257 -2.22664 Y(1) -0.06911 0.00208 0.00311 -0.06600 Z(1) 0.03025 0.00022 -0.00044 0.02981 X(2) -3.62159 -0.00237 -0.00284 -3.62443 Y(2) 0.02871 -0.00372 0.00216 0.03087 Z(2) 0.05627 -0.00091 -0.00176 0.05451 X(3) -3.38070 0.00230 0.00027 -3.38043 Y(3) 2.49058 0.00586 0.00626 2.49684 Z(3) 0.05203 -0.00031 -0.00056 0.05148 X(4) -4.22981 -0.00045 -0.00319 -4.23299 Y(4) 1.28992 -0.00245 0.00194 1.29185 Z(4) 0.06224 -0.00103 0.00003 0.06227 X(5) -2.01719 -0.00017 -0.00032 -2.01751 Y(5) 2.32882 0.00591 0.00352 2.33234 Z(5) 0.03567 -0.00015 -0.00078 0.03490 X(6) -6.45516 0.00440 -0.00018 -6.45534 Y(6) 1.09205 0.00418 0.00439 1.09644 Z(6) 0.09218 -0.00131 -0.00175 0.09043 X(7) -6.45296 -0.00288 0.00060 -6.45236 Y(7) 3.77426 0.00317 0.00568 3.77994 Z(7) 0.07526 0.00184 0.00234 0.07761 X(8) -1.54909 0.00227 -0.00237 -1.55146 Y(8) -1.25159 0.00378 0.00385 -1.24773 Z(8) 0.04609 0.00074 -0.00370 0.04239 X(9) -1.46901 -0.00118 -0.00209 -1.47110 Y(9) 1.07994 -0.00730 0.00253 1.08247 Z(9) 0.02148 0.00082 0.00217 0.02366 X(10) -3.93715 0.00079 0.00357 -3.93358 Y(10) 4.67570 -0.00346 0.00119 4.67689 Z(10) 0.05281 -0.00010 -0.00548 0.04733 X(11) -5.56038 0.00681 0.00051 -5.55987 Y(11) 3.14829 -0.00318 0.00400 3.15229 Z(11) 0.07286 -0.00070 0.00137 0.07424 X(12) -1.29976 -0.00226 -0.00135 -1.30111 Y(12) 3.15110 -0.00268 0.00261 3.15371 Z(12) 0.02846 -0.00096 -0.00433 0.02413 X(13) -4.21069 0.00146 -0.00208 -4.21277 Y(13) -0.89107 0.00297 0.00480 -0.88626 Z(13) 0.08208 -0.00294 -0.00396 0.07812 X(14) -5.57175 -0.00759 -0.00100 -5.57275 Y(14) 1.73018 -0.00228 0.00335 1.73353 Z(14) 0.07769 0.00050 0.00074 0.07843 X(15) -4.24591 -0.00027 0.00300 -4.24291 Y(15) 3.63136 0.00225 0.00366 3.63503 Z(15) 0.05908 0.00094 -0.00107 0.05801 X(16) -0.43726 0.00280 -0.00007 -0.43733 Y(16) 0.99302 0.00030 0.00075 0.99377 Z(16) -0.02087 0.00002 0.00461 -0.01625 X(17) -2.07807 -0.00197 -0.00294 -2.08101 Y(17) -2.08387 -0.00335 0.00346 -2.08041 Z(17) -0.17401 0.00316 0.00160 -0.17240 X(18) -0.52214 0.00076 -0.00070 -0.52285 Y(18) -1.28399 -0.00169 0.00085 -1.28314 Z(18) -0.06904 0.00240 0.00740 -0.06163 X(19) 2.02530 -0.00009 -0.00476 2.02054 Y(19) -0.08825 -0.00382 -0.01059 -0.09884 Z(19) -0.11060 -0.00076 0.00098 -0.10962 X(20) 3.49826 0.00087 -0.00458 3.49368 Y(20) -0.02034 -0.00598 -0.00342 -0.02376 Z(20) -0.11808 0.00090 0.00305 -0.11503 X(21) 3.50179 0.00051 0.00423 3.50602 Y(21) -2.44813 0.00663 0.00056 -2.44757 Z(21) -0.01097 -0.00094 0.00113 -0.00984 X(22) 4.21685 -0.00571 -0.00067 4.21618 Y(22) -1.17610 -0.00516 -0.00129 -1.17739 Z(22) -0.06669 0.00140 0.00228 -0.06441 X(23) 2.08328 0.00393 0.00471 2.08799 Y(23) -2.42867 0.00122 -0.00736 -2.43603 Z(23) -0.02656 -0.00065 0.00134 -0.02523 X(24) 1.52724 0.00000 0.01102 1.53826 Y(24) -3.37419 -0.00339 -0.01194 -3.38613 Z(24) 0.01141 -0.00124 -0.00312 0.00828 X(25) 3.94579 -0.00040 -0.00907 3.93672 Y(25) 0.97407 0.00399 0.00100 0.97507 Z(25) -0.15567 0.00002 0.00365 -0.15202 X(26) 1.35791 -0.00253 -0.00715 1.35076 Y(26) 0.96069 -0.00163 -0.01151 0.94918 Z(26) -0.12626 -0.00180 -0.00225 -0.12851 X(27) 1.36467 0.00118 0.00060 1.36527 Y(27) -1.32720 0.00519 -0.00940 -1.33659 Z(27) -0.08032 0.00137 0.00206 -0.07825 X(28) 5.64409 -0.00545 0.00318 5.64726 Y(28) -1.48873 0.00080 0.00357 -1.48515 Z(28) -0.03460 0.00070 0.00061 -0.03399 X(29) 4.44771 0.00027 0.00755 4.45525 Y(29) -3.46315 0.00406 0.00221 -3.46094 Z(29) 0.05591 0.00104 -0.00169 0.05422 X(30) 5.76521 0.01048 0.00749 5.77271 Y(30) -2.85607 -0.00224 0.00459 -2.85147 Z(30) 0.04360 -0.00160 -0.00288 0.04072 X(31) 6.44996 0.00302 -0.00040 6.44957 Y(31) -0.75820 0.00036 0.00774 -0.75046 Z(31) -0.06450 0.00102 0.00141 -0.06309 X(32) 6.70216 -0.00496 0.00661 6.70877 Y(32) -3.41221 0.00223 0.00614 -3.40607 Z(32) 0.09123 -0.00184 -0.00835 0.08288 X(33) 4.24782 -0.00014 0.00893 4.25675 Y(33) -4.53307 -0.00227 -0.00093 -4.53400 Z(33) 0.11070 0.00021 0.00024 0.11094 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 48 -856.99927414 -5.02e-05 1.27e-03 3.70e-04 o 2.26e-02 8.24e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2266366078 -0.0659988401 0.0298071010 C -3.6244318380 0.0308739349 0.0545077811 C -3.3804288749 2.4968413416 0.0514780379 C -4.2329947104 1.2918544915 0.0622709029 C -2.0175090644 2.3323375407 0.0348959312 H -6.4553410626 1.0964351705 0.0904288713 H -6.4523618875 3.7799412278 0.0776060145 N -1.5514563650 -1.2477310889 0.0423910067 N -1.4710985016 1.0824681879 0.0236553339 H -3.9335751830 4.6768937750 0.0473271536 C -5.5598730543 3.1522890291 0.0742394750 H -1.3011104434 3.1537130475 0.0241266916 H -4.2127744016 -0.8862638333 0.0781235014 C -5.5727459509 1.7335327542 0.0784322167 C -4.2429068830 3.6350281833 0.0580095527 H -0.4373251285 0.9937682672 -0.0162504020 H -2.0810068295 -2.0804091865 -0.1724009409 H -0.5228464109 -1.2831384217 -0.0616325645 C 2.0205441070 -0.0988380994 -0.1096221591 C 3.4936844330 -0.0237582684 -0.1150348863 C 3.5060181223 -2.4475659716 -0.0098419071 C 4.2161810294 -1.1773937446 -0.0644096337 C 2.0879865337 -2.4360325860 -0.0252277522 H 1.5382631511 -3.3861305660 0.0082818953 H 3.9367237022 0.9750726684 -0.1520189893 O 1.3507565792 0.9491771618 -0.1285080184 N 1.3652662737 -1.3365933147 -0.0782519935 C 5.6472645472 -1.4851536702 -0.0339886512 C 4.4552533831 -3.4609424195 0.0542249635 C 5.7727074266 -2.8514747496 0.0407241394 H 6.4495689700 -0.7504613347 -0.0630897760 H 6.7087697966 -3.4060665034 0.0828785012 H 4.2567480173 -4.5339998785 0.1109361751 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.226551369044 -0.065979947007 0.029830167521 C -3.624346599264 0.030892827950 0.054530847614 C -3.380343636147 2.496860234678 0.051501104439 C -4.232909471662 1.291873384613 0.062293969444 C -2.017423825698 2.332356433741 0.034918997744 H -6.455255823865 1.096454063617 0.090451937813 H -6.452276648743 3.779960120871 0.077629081065 N -1.551371126269 -1.247712195767 0.042414073230 N -1.471013262909 1.082487081040 0.023678400491 H -3.933489944234 4.676912668046 0.047350220177 C -5.559787815593 3.152307922161 0.074262541551 H -1.301025204669 3.153731940605 0.024149758145 H -4.212689162865 -0.886244940216 0.078146567970 C -5.572660712135 1.733551647278 0.078455283253 C -4.242821644268 3.635047076394 0.058032619283 H -0.437239889784 0.993787160328 -0.016227335429 H -2.080921590732 -2.080390293374 -0.172377874331 H -0.522761172173 -1.283119528652 -0.061609497914 C 2.020629345686 -0.098819206340 -0.109599092576 C 3.493769671779 -0.023739375302 -0.115011819716 C 3.506103361019 -2.447547078498 -0.009818840567 C 4.216266268125 -1.177374851525 -0.064386567115 C 2.088071772397 -2.436013692928 -0.025204685686 H 1.538348389799 -3.386111672867 0.008304961849 H 3.936808940913 0.975091561466 -0.151995922792 O 1.350841817894 0.949196054866 -0.128484951824 N 1.365351512474 -1.336574421639 -0.078228926944 C 5.647349785933 -1.485134777087 -0.033965584616 C 4.455338621789 -3.460923526404 0.054248030040 C 5.772792665371 -2.851455856467 0.040747205935 H 6.449654208765 -0.750442441597 -0.063066709449 H 6.708855035312 -3.406047610287 0.082901567717 H 4.256833255985 -4.533980985458 0.110959241647 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 16:58:17 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.226551369044 -0.065979947007 0.029830167521 12.000000000000 C -3.624346599264 0.030892827950 0.054530847614 12.000000000000 C -3.380343636147 2.496860234678 0.051501104439 12.000000000000 C -4.232909471662 1.291873384613 0.062293969444 12.000000000000 C -2.017423825698 2.332356433741 0.034918997744 12.000000000000 H -6.455255823865 1.096454063617 0.090451937813 1.007825032230 H -6.452276648743 3.779960120871 0.077629081065 1.007825032230 N -1.551371126269 -1.247712195767 0.042414073230 14.003074004430 N -1.471013262909 1.082487081040 0.023678400491 14.003074004430 H -3.933489944234 4.676912668046 0.047350220177 1.007825032230 C -5.559787815593 3.152307922161 0.074262541551 12.000000000000 H -1.301025204669 3.153731940605 0.024149758145 1.007825032230 H -4.212689162865 -0.886244940216 0.078146567970 1.007825032230 C -5.572660712135 1.733551647278 0.078455283253 12.000000000000 C -4.242821644268 3.635047076394 0.058032619283 12.000000000000 H -0.437239889784 0.993787160328 -0.016227335429 1.007825032230 H -2.080921590732 -2.080390293374 -0.172377874331 1.007825032230 H -0.522761172173 -1.283119528652 -0.061609497914 1.007825032230 C 2.020629345686 -0.098819206340 -0.109599092576 12.000000000000 C 3.493769671779 -0.023739375302 -0.115011819716 12.000000000000 C 3.506103361019 -2.447547078498 -0.009818840567 12.000000000000 C 4.216266268125 -1.177374851525 -0.064386567115 12.000000000000 C 2.088071772397 -2.436013692928 -0.025204685686 12.000000000000 H 1.538348389799 -3.386111672867 0.008304961849 1.007825032230 H 3.936808940913 0.975091561466 -0.151995922792 1.007825032230 O 1.350841817894 0.949196054866 -0.128484951824 15.994914619570 N 1.365351512474 -1.336574421639 -0.078228926944 14.003074004430 C 5.647349785933 -1.485134777087 -0.033965584616 12.000000000000 C 4.455338621789 -3.460923526404 0.054248030040 12.000000000000 C 5.772792665371 -2.851455856467 0.040747205935 12.000000000000 H 6.449654208765 -0.750442441597 -0.063066709449 1.007825032230 H 6.708855035312 -3.406047610287 0.082901567717 1.007825032230 H 4.256833255985 -4.533980985458 0.110959241647 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04858 B = 0.00391 C = 0.00362 [cm^-1] Rotational constants: A = 1456.44514 B = 117.27908 C = 108.57201 [MHz] Nuclear repulsion = 1324.362438535048341 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682358 Total Blocks = 5015 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.031 GiB; user supplied 45.819 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46918 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3239 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.076 [GiB]. Minimum eigenvalue in the overlap matrix is 4.2011055107E-04. Reciprocal condition number of the overlap matrix is 7.0012286350E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99956907120577 -8.57000e+02 8.18463e-05 @DF-RKS iter 1: -856.99915825414530 4.10817e-04 3.16716e-05 DIIS @DF-RKS iter 2: -856.99191511433651 7.24314e-03 2.23065e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99856844305714 -6.65333e-03 7.10039e-05 DIIS @DF-RKS iter 4: -856.99925568263711 -6.87240e-04 7.32987e-06 DIIS @DF-RKS iter 5: -856.99924006001879 1.56226e-05 1.20502e-05 DIIS @DF-RKS iter 6: -856.99925325923982 -1.31992e-05 6.91121e-06 DIIS @DF-RKS iter 7: -856.99925951124021 -6.25200e-06 2.50373e-06 DIIS @DF-RKS iter 8: -856.99926033697454 -8.25734e-07 2.55444e-07 DIIS @DF-RKS iter 9: -856.99926034059649 -3.62195e-09 1.06509e-07 DIIS @DF-RKS iter 10: -856.99926034073269 -1.36197e-10 9.49189e-08 DIIS @DF-RKS iter 11: -856.99926034194618 -1.21349e-09 3.21086e-08 DIIS @DF-RKS iter 12: -856.99926034208465 -1.38471e-10 6.59725e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000189920 ; deviation = 1.899e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135874 2A -14.380205 3A -14.341261 4A -14.337215 5A -10.297498 6A -10.273829 7A -10.256017 8A -10.235565 9A -10.222894 10A -10.219402 11A -10.218558 12A -10.210311 13A -10.209347 14A -10.202216 15A -10.185785 16A -10.184010 17A -10.176959 18A -10.170403 19A -10.164082 20A -10.158754 21A -1.047456 22A -0.991579 23A -0.939823 24A -0.904217 25A -0.883775 26A -0.849954 27A -0.788248 28A -0.767250 29A -0.749954 30A -0.738820 31A -0.693701 32A -0.680117 33A -0.645136 34A -0.634850 35A -0.604147 36A -0.590686 37A -0.570559 38A -0.564460 39A -0.541858 40A -0.536563 41A -0.513358 42A -0.498193 43A -0.493595 44A -0.478551 45A -0.473726 46A -0.455545 47A -0.447898 48A -0.440331 49A -0.437703 50A -0.433299 51A -0.430502 52A -0.407552 53A -0.402021 54A -0.387326 55A -0.384998 56A -0.369373 57A -0.367798 58A -0.361398 59A -0.351313 60A -0.334794 61A -0.330666 62A -0.319614 63A -0.297104 64A -0.279368 65A -0.269219 66A -0.249830 67A -0.238297 68A -0.214851 69A -0.153840 Virtual: 70A -0.139687 71A -0.036425 72A -0.025957 73A 0.024790 74A 0.031014 75A 0.056615 76A 0.058675 77A 0.070024 78A 0.079983 79A 0.086553 80A 0.088603 81A 0.098122 82A 0.101252 83A 0.107431 84A 0.117204 85A 0.118963 86A 0.135249 87A 0.145853 88A 0.150266 89A 0.161113 90A 0.166672 91A 0.168737 92A 0.197022 93A 0.204058 94A 0.221171 95A 0.235581 96A 0.249551 97A 0.252878 98A 0.269120 99A 0.281380 100A 0.286535 101A 0.297529 102A 0.306887 103A 0.318548 104A 0.322790 105A 0.347875 106A 0.370679 107A 0.381053 108A 0.387217 109A 0.392480 110A 0.403158 111A 0.413166 112A 0.414823 113A 0.424970 114A 0.431052 115A 0.441449 116A 0.454124 117A 0.460060 118A 0.471216 119A 0.472762 120A 0.478784 121A 0.482962 122A 0.483212 123A 0.489685 124A 0.494451 125A 0.500699 126A 0.505024 127A 0.510047 128A 0.510870 129A 0.513759 130A 0.520766 131A 0.523614 132A 0.539246 133A 0.541516 134A 0.549418 135A 0.551275 136A 0.562417 137A 0.565617 138A 0.583363 139A 0.587835 140A 0.595714 141A 0.598084 142A 0.606692 143A 0.613654 144A 0.618847 145A 0.620201 146A 0.630003 147A 0.644030 148A 0.653216 149A 0.661815 150A 0.676541 151A 0.681018 152A 0.683632 153A 0.693475 154A 0.698157 155A 0.701765 156A 0.705172 157A 0.717502 158A 0.721257 159A 0.724692 160A 0.735263 161A 0.758073 162A 0.770529 163A 0.801379 164A 0.811717 165A 0.813677 166A 0.832595 167A 0.835712 168A 0.848425 169A 0.858099 170A 0.865114 171A 0.876666 172A 0.885411 173A 0.891347 174A 0.897711 175A 0.912879 176A 0.914783 177A 0.922082 178A 0.927502 179A 0.942830 180A 0.957488 181A 0.962562 182A 0.964409 183A 0.989538 184A 0.993794 185A 1.001129 186A 1.009550 187A 1.016563 188A 1.018728 189A 1.029285 190A 1.031527 191A 1.038694 192A 1.041599 193A 1.048440 194A 1.052068 195A 1.059283 196A 1.064786 197A 1.069983 198A 1.102593 199A 1.110487 200A 1.119662 201A 1.129107 202A 1.152797 203A 1.157623 204A 1.171634 205A 1.181356 206A 1.183822 207A 1.192090 208A 1.203701 209A 1.229943 210A 1.244621 211A 1.246743 212A 1.291698 213A 1.298779 214A 1.313871 215A 1.324394 216A 1.346881 217A 1.365288 218A 1.382425 219A 1.391583 220A 1.407145 221A 1.417886 222A 1.423194 223A 1.436544 224A 1.443535 225A 1.450943 226A 1.472293 227A 1.473890 228A 1.494298 229A 1.497981 230A 1.507539 231A 1.513609 232A 1.525282 233A 1.528183 234A 1.538105 235A 1.545325 236A 1.552632 237A 1.557419 238A 1.559204 239A 1.574598 240A 1.588875 241A 1.597009 242A 1.612363 243A 1.614011 244A 1.623968 245A 1.628037 246A 1.633407 247A 1.638715 248A 1.662972 249A 1.672772 250A 1.678094 251A 1.683324 252A 1.687359 253A 1.689130 254A 1.695016 255A 1.701466 256A 1.705551 257A 1.736666 258A 1.739926 259A 1.744909 260A 1.745404 261A 1.777143 262A 1.781872 263A 1.783720 264A 1.795832 265A 1.801396 266A 1.806170 267A 1.818562 268A 1.819744 269A 1.829445 270A 1.848423 271A 1.869521 272A 1.871598 273A 1.878932 274A 1.883261 275A 1.901937 276A 1.907156 277A 1.932729 278A 1.936891 279A 1.959723 280A 1.972073 281A 2.010620 282A 2.025838 283A 2.035876 284A 2.045728 285A 2.056640 286A 2.060985 287A 2.068951 288A 2.079874 289A 2.093704 290A 2.105555 291A 2.120352 292A 2.135072 293A 2.136326 294A 2.147577 295A 2.155561 296A 2.169890 297A 2.177324 298A 2.195444 299A 2.204756 300A 2.221782 301A 2.243676 302A 2.250441 303A 2.257349 304A 2.278518 305A 2.287733 306A 2.329190 307A 2.372856 308A 2.383414 309A 2.397070 310A 2.423118 311A 2.433685 312A 2.440344 313A 2.453402 314A 2.464944 315A 2.467436 316A 2.480720 317A 2.496023 318A 2.505594 319A 2.506560 320A 2.531895 321A 2.546823 322A 2.602182 323A 2.614860 324A 2.623909 325A 2.661305 326A 2.684997 327A 2.707717 328A 2.713542 329A 2.763840 330A 2.805933 331A 2.807985 332A 2.819829 333A 2.873265 334A 2.929017 335A 2.957503 336A 2.999068 337A 3.009040 338A 3.041581 339A 3.214326 340A 3.262021 341A 3.289972 342A 3.345999 343A 3.392925 344A 3.506891 345A 3.549394 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99926034208465 => Energetics <= Nuclear Repulsion Energy = 1324.3624385350483408 One-Electron Energy = -3790.0790092462084431 Two-Electron Energy = 1706.6473102779405053 DFT Exchange-Correlation Energy = -97.9299999088651276 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9992603420845398 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 : 3.8775289 -2.3372070 1.5403219 Dipole Y : -0.0098511 -1.5382767 -1.5481278 Dipole Z : -0.1558945 0.0506187 -0.1052758 Magnitude : 2.1864067 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:01:05 2023 Module time: user time = 166.92 seconds = 2.78 minutes system time = 0.87 seconds = 0.01 minutes total time = 168 seconds = 2.80 minutes Total time: user time = 12516.89 seconds = 208.61 minutes system time = 79.16 seconds = 1.32 minutes total time = 12616 seconds = 210.27 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:01:05 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.226551369044 -0.065979947007 0.029830167521 12.000000000000 C -3.624346599264 0.030892827950 0.054530847614 12.000000000000 C -3.380343636147 2.496860234678 0.051501104439 12.000000000000 C -4.232909471662 1.291873384613 0.062293969444 12.000000000000 C -2.017423825698 2.332356433741 0.034918997744 12.000000000000 H -6.455255823865 1.096454063617 0.090451937813 1.007825032230 H -6.452276648743 3.779960120871 0.077629081065 1.007825032230 N -1.551371126269 -1.247712195767 0.042414073230 14.003074004430 N -1.471013262909 1.082487081040 0.023678400491 14.003074004430 H -3.933489944234 4.676912668046 0.047350220177 1.007825032230 C -5.559787815593 3.152307922161 0.074262541551 12.000000000000 H -1.301025204669 3.153731940605 0.024149758145 1.007825032230 H -4.212689162865 -0.886244940216 0.078146567970 1.007825032230 C -5.572660712135 1.733551647278 0.078455283253 12.000000000000 C -4.242821644268 3.635047076394 0.058032619283 12.000000000000 H -0.437239889784 0.993787160328 -0.016227335429 1.007825032230 H -2.080921590732 -2.080390293374 -0.172377874331 1.007825032230 H -0.522761172173 -1.283119528652 -0.061609497914 1.007825032230 C 2.020629345686 -0.098819206340 -0.109599092576 12.000000000000 C 3.493769671779 -0.023739375302 -0.115011819716 12.000000000000 C 3.506103361019 -2.447547078498 -0.009818840567 12.000000000000 C 4.216266268125 -1.177374851525 -0.064386567115 12.000000000000 C 2.088071772397 -2.436013692928 -0.025204685686 12.000000000000 H 1.538348389799 -3.386111672867 0.008304961849 1.007825032230 H 3.936808940913 0.975091561466 -0.151995922792 1.007825032230 O 1.350841817894 0.949196054866 -0.128484951824 15.994914619570 N 1.365351512474 -1.336574421639 -0.078228926944 14.003074004430 C 5.647349785933 -1.485134777087 -0.033965584616 12.000000000000 C 4.455338621789 -3.460923526404 0.054248030040 12.000000000000 C 5.772792665371 -2.851455856467 0.040747205935 12.000000000000 H 6.449654208765 -0.750442441597 -0.063066709449 1.007825032230 H 6.708855035312 -3.406047610287 0.082901567717 1.007825032230 H 4.256833255985 -4.533980985458 0.110959241647 1.007825032230 Nuclear repulsion = 1324.362438535048341 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682358 Total Blocks = 5015 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000046838528 -0.000453961330 -0.000060719918 2 -0.000424868894 -0.001442883440 0.000116127331 3 0.000394321464 0.003512423862 0.000101093162 4 -0.002729301023 -0.001710926381 0.000175087115 5 0.000493298294 0.000010965929 -0.000023632937 6 0.000296315266 -0.000106950436 0.000028157756 7 -0.000137714050 -0.000023405562 -0.000189717618 8 -0.000848655477 -0.000384575383 -0.000269932112 9 -0.001203082114 0.000642521927 0.000021913334 10 -0.000363357546 -0.001086409874 -0.000129394113 11 -0.001422249262 0.000048021852 0.000268712020 12 -0.000523845843 -0.000225886230 -0.000025696732 13 0.000703810874 0.001245747127 0.000301175650 14 0.000923619708 -0.001268564183 -0.000039521595 15 0.003002480135 0.000396418929 -0.000118547746 16 0.000992134413 -0.000061078696 0.000198777088 17 0.000320786523 0.000794210507 -0.000359650177 18 0.000443839452 0.000186794542 -0.000082989944 19 -0.000883765856 -0.001660927061 0.000024605915 20 -0.000568726723 -0.000249196606 0.000008543288 21 -0.000231781457 0.001977722005 0.000042951515 22 -0.001352582013 -0.001629723461 -0.000172747073 23 -0.000277353566 -0.000198050944 0.000313894787 24 0.000023953000 -0.000198542467 -0.000037243850 25 0.000591410120 0.000957837150 -0.000041457951 26 0.000346358702 0.000118881392 0.000085749737 27 0.000712432425 0.001382144177 -0.000262718398 28 0.002017229205 -0.001107321065 0.000007033816 29 -0.000000376118 0.001302380122 -0.000363631864 30 0.000725394809 0.000514284118 0.000296295037 31 -0.000316968909 0.000068937256 -0.000070614946 32 -0.000459284187 0.000252729152 0.000027588825 33 -0.000369697274 -0.001652892601 0.000219660346 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:02:08 2023 Module time: user time = 61.74 seconds = 1.03 minutes system time = 0.57 seconds = 0.01 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 12578.64 seconds = 209.64 minutes system time = 79.73 seconds = 1.33 minutes total time = 12679 seconds = 211.32 minutes ----------------------------------------- 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 -4.20757229 -0.12468403 0.05637085 6.000000 12.000000 -6.84902246 0.05837898 0.10304837 6.000000 12.000000 -6.38792368 4.71838202 0.09732298 6.000000 12.000000 -7.99903962 2.44128689 0.11771854 6.000000 12.000000 -3.81237851 4.40751489 0.06598734 1.000000 1.007825 -12.19866558 2.07199789 0.17092939 1.000000 1.007825 -12.19303575 7.14308939 0.14669770 7.000000 14.003074 -2.93166655 -2.35783433 0.08015098 7.000000 14.003074 -2.77981219 2.04560412 0.04474569 1.000000 1.007825 -7.43321871 8.83808406 0.08947895 6.000000 12.000000 -10.50647629 5.95699864 0.14033586 1.000000 1.007825 -2.45858132 5.95968964 0.04563643 1.000000 1.007825 -7.96082877 -1.67476022 0.14767561 6.000000 12.000000 -10.53080254 3.27593784 0.14825900 6.000000 12.000000 -8.01777091 6.86924343 0.10966576 1.000000 1.007825 -0.82626364 1.87798556 -0.03066522 1.000000 1.007825 -3.93237190 -3.93136789 -0.32574697 1.000000 1.007825 -0.98787544 -2.42474450 -0.11642508 6.000000 12.000000 3.81843606 -0.18674124 -0.20711227 6.000000 12.000000 6.60226783 -0.04486092 -0.21734084 6.000000 12.000000 6.62557512 -4.62519366 -0.01855492 6.000000 12.000000 7.96758852 -2.22491602 -0.12167298 6.000000 12.000000 3.94588378 -4.60339872 -0.04762995 1.000000 1.007825 2.90705714 -6.39882369 0.01569410 1.000000 1.007825 7.43949071 1.84265600 -0.28723067 8.000000 15.994915 2.55272107 1.79372058 -0.24280137 7.000000 14.003074 2.58014042 -2.52575960 -0.14783125 6.000000 12.000000 10.67194443 -2.80649799 -0.06418565 6.000000 12.000000 8.41936979 -6.54019761 0.10251392 6.000000 12.000000 10.90899712 -5.38847063 0.07700106 1.000000 1.007825 12.18808006 -1.41813069 -0.11917881 1.000000 1.007825 12.67789863 -6.43649715 0.15666126 1.000000 1.007825 8.04424902 -8.56798232 0.20968258 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.207572 -2.226551 Y(1) = -0.124684 -0.065980 Z(1) = 0.056371 0.029830 X(2) = -6.849022 -3.624347 Y(2) = 0.058379 0.030893 Z(2) = 0.103048 0.054531 X(3) = -6.387924 -3.380344 Y(3) = 4.718382 2.496860 Z(3) = 0.097323 0.051501 X(4) = -7.999040 -4.232909 Y(4) = 2.441287 1.291873 Z(4) = 0.117719 0.062294 X(5) = -3.812379 -2.017424 Y(5) = 4.407515 2.332356 Z(5) = 0.065987 0.034919 X(6) = -12.198666 -6.455256 Y(6) = 2.071998 1.096454 Z(6) = 0.170929 0.090452 X(7) = -12.193036 -6.452277 Y(7) = 7.143089 3.779960 Z(7) = 0.146698 0.077629 X(8) = -2.931667 -1.551371 Y(8) = -2.357834 -1.247712 Z(8) = 0.080151 0.042414 X(9) = -2.779812 -1.471013 Y(9) = 2.045604 1.082487 Z(9) = 0.044746 0.023678 X(10) = -7.433219 -3.933490 Y(10) = 8.838084 4.676913 Z(10) = 0.089479 0.047350 X(11) = -10.506476 -5.559788 Y(11) = 5.956999 3.152308 Z(11) = 0.140336 0.074263 X(12) = -2.458581 -1.301025 Y(12) = 5.959690 3.153732 Z(12) = 0.045636 0.024150 X(13) = -7.960829 -4.212689 Y(13) = -1.674760 -0.886245 Z(13) = 0.147676 0.078147 X(14) = -10.530803 -5.572661 Y(14) = 3.275938 1.733552 Z(14) = 0.148259 0.078455 X(15) = -8.017771 -4.242822 Y(15) = 6.869243 3.635047 Z(15) = 0.109666 0.058033 X(16) = -0.826264 -0.437240 Y(16) = 1.877986 0.993787 Z(16) = -0.030665 -0.016227 X(17) = -3.932372 -2.080922 Y(17) = -3.931368 -2.080390 Z(17) = -0.325747 -0.172378 X(18) = -0.987875 -0.522761 Y(18) = -2.424744 -1.283120 Z(18) = -0.116425 -0.061609 X(19) = 3.818436 2.020629 Y(19) = -0.186741 -0.098819 Z(19) = -0.207112 -0.109599 X(20) = 6.602268 3.493770 Y(20) = -0.044861 -0.023739 Z(20) = -0.217341 -0.115012 X(21) = 6.625575 3.506103 Y(21) = -4.625194 -2.447547 Z(21) = -0.018555 -0.009819 X(22) = 7.967589 4.216266 Y(22) = -2.224916 -1.177375 Z(22) = -0.121673 -0.064387 X(23) = 3.945884 2.088072 Y(23) = -4.603399 -2.436014 Z(23) = -0.047630 -0.025205 X(24) = 2.907057 1.538348 Y(24) = -6.398824 -3.386112 Z(24) = 0.015694 0.008305 X(25) = 7.439491 3.936809 Y(25) = 1.842656 0.975092 Z(25) = -0.287231 -0.151996 X(26) = 2.552721 1.350842 Y(26) = 1.793721 0.949196 Z(26) = -0.242801 -0.128485 X(27) = 2.580140 1.365352 Y(27) = -2.525760 -1.336574 Z(27) = -0.147831 -0.078229 X(28) = 10.671944 5.647350 Y(28) = -2.806498 -1.485135 Z(28) = -0.064186 -0.033966 X(29) = 8.419370 4.455339 Y(29) = -6.540198 -3.460924 Z(29) = 0.102514 0.054248 X(30) = 10.908997 5.772793 Y(30) = -5.388471 -2.851456 Z(30) = 0.077001 0.040747 X(31) = 12.188080 6.449654 Y(31) = -1.418131 -0.750442 Z(31) = -0.119179 -0.063067 X(32) = 12.677899 6.708855 Y(32) = -6.436497 -3.406048 Z(32) = 0.156661 0.082902 X(33) = 8.044249 4.256833 Y(33) = -8.567982 -4.533981 Z(33) = 0.209683 0.110959 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.22655 0.00039 0.00091 -2.22564 Y(1) -0.06598 0.00374 -0.00045 -0.06643 Z(1) 0.02983 0.00050 0.00042 0.03025 X(2) -3.62435 0.00350 0.00050 -3.62385 Y(2) 0.03089 0.01189 0.00038 0.03127 Z(2) 0.05453 -0.00096 -0.00149 0.05304 X(3) -3.38034 -0.00325 0.00006 -3.38029 Y(3) 2.49686 -0.02894 -0.00359 2.49327 Z(3) 0.05150 -0.00083 -0.00023 0.05127 X(4) -4.23291 0.02249 0.00194 -4.23097 Y(4) 1.29187 0.01410 0.00084 1.29271 Z(4) 0.06229 -0.00144 -0.00108 0.06122 X(5) -2.01742 -0.00406 0.00072 -2.01670 Y(5) 2.33236 -0.00009 -0.00117 2.33119 Z(5) 0.03492 0.00019 -0.00019 0.03473 X(6) -6.45526 -0.00244 0.00112 -6.45413 Y(6) 1.09645 0.00088 0.00047 1.09693 Z(6) 0.09045 -0.00023 -0.00187 0.08858 X(7) -6.45228 0.00113 0.00162 -6.45065 Y(7) 3.77996 0.00019 -0.00055 3.77941 Z(7) 0.07763 0.00156 0.00284 0.08047 X(8) -1.55137 0.00699 0.00096 -1.55041 Y(8) -1.24771 0.00317 -0.00008 -1.24779 Z(8) 0.04241 0.00222 0.00089 0.04330 X(9) -1.47101 0.00991 0.00139 -1.46962 Y(9) 1.08249 -0.00529 -0.00121 1.08128 Z(9) 0.02368 -0.00018 0.00087 0.02455 X(10) -3.93349 0.00299 0.00174 -3.93175 Y(10) 4.67691 0.00895 0.00010 4.67701 Z(10) 0.04735 0.00107 0.00117 0.04852 X(11) -5.55979 0.01172 0.00034 -5.55945 Y(11) 3.15231 -0.00040 -0.00045 3.15186 Z(11) 0.07426 -0.00221 0.00011 0.07438 X(12) -1.30103 0.00432 0.00127 -1.29975 Y(12) 3.15373 0.00186 0.00003 3.15377 Z(12) 0.02415 0.00021 -0.00118 0.02297 X(13) -4.21269 -0.00580 0.00020 -4.21249 Y(13) -0.88624 -0.01026 -0.00125 -0.88750 Z(13) 0.07815 -0.00248 -0.00370 0.07445 X(14) -5.57266 -0.00761 0.00039 -5.57227 Y(14) 1.73355 0.01045 0.00042 1.73397 Z(14) 0.07846 0.00033 -0.00025 0.07821 X(15) -4.24282 -0.02474 -0.00150 -4.24432 Y(15) 3.63505 -0.00327 -0.00072 3.63432 Z(15) 0.05803 0.00098 0.00120 0.05924 X(16) -0.43724 -0.00817 0.00026 -0.43698 Y(16) 0.99379 0.00050 -0.00025 0.99354 Z(16) -0.01623 -0.00164 0.00059 -0.01563 X(17) -2.08092 -0.00264 0.00069 -2.08023 Y(17) -2.08039 -0.00654 -0.00131 -2.08171 Z(17) -0.17238 0.00296 0.00629 -0.16608 X(18) -0.52276 -0.00366 0.00081 -0.52195 Y(18) -1.28312 -0.00154 -0.00099 -1.28411 Z(18) -0.06161 0.00068 0.00248 -0.05913 X(19) 2.02063 0.00728 0.00051 2.02114 Y(19) -0.09882 0.01368 0.00164 -0.09718 Z(19) -0.10960 -0.00020 -0.00078 -0.11038 X(20) 3.49377 0.00469 0.00011 3.49388 Y(20) -0.02374 0.00205 0.00048 -0.02326 Z(20) -0.11501 -0.00007 0.00023 -0.11478 X(21) 3.50610 0.00191 -0.00015 3.50595 Y(21) -2.44755 -0.01629 -0.00055 -2.44809 Z(21) -0.00982 -0.00035 -0.00017 -0.00999 X(22) 4.21627 0.01114 0.00036 4.21663 Y(22) -1.17737 0.01343 0.00133 -1.17605 Z(22) -0.06439 0.00142 0.00119 -0.06320 X(23) 2.08807 0.00229 -0.00008 2.08800 Y(23) -2.43601 0.00163 0.00083 -2.43519 Z(23) -0.02520 -0.00259 -0.00067 -0.02588 X(24) 1.53835 -0.00020 -0.00033 1.53802 Y(24) -3.38611 0.00164 0.00056 -3.38556 Z(24) 0.00830 0.00031 -0.00051 0.00780 X(25) 3.93681 -0.00487 -0.00168 3.93513 Y(25) 0.97509 -0.00789 -0.00019 0.97490 Z(25) -0.15200 0.00034 0.00025 -0.15174 X(26) 1.35084 -0.00285 -0.00147 1.34937 Y(26) 0.94920 -0.00098 0.00039 0.94958 Z(26) -0.12848 -0.00071 -0.00231 -0.13079 X(27) 1.36535 -0.00587 -0.00070 1.36465 Y(27) -1.33657 -0.01139 0.00057 -1.33601 Z(27) -0.07823 0.00216 0.00045 -0.07778 X(28) 5.64735 -0.01662 -0.00281 5.64454 Y(28) -1.48513 0.00912 0.00150 -1.48364 Z(28) -0.03397 -0.00006 0.00082 -0.03315 X(29) 4.45534 0.00000 -0.00082 4.45452 Y(29) -3.46092 -0.01073 0.00012 -3.46081 Z(29) 0.05425 0.00300 0.00104 0.05529 X(30) 5.77279 -0.00598 -0.00135 5.77145 Y(30) -2.85146 -0.00424 0.00047 -2.85098 Z(30) 0.04075 -0.00244 -0.00104 0.03971 X(31) 6.44965 0.00261 -0.00057 6.44908 Y(31) -0.75044 -0.00057 -0.00159 -0.75203 Z(31) -0.06307 0.00058 0.00139 -0.06168 X(32) 6.70886 0.00378 -0.00150 6.70735 Y(32) -3.40605 -0.00208 -0.00087 -3.40692 Z(32) 0.08290 -0.00023 -0.00110 0.08180 X(33) 4.25683 0.00305 -0.00184 4.25500 Y(33) -4.53398 0.01362 0.00224 -4.53174 Z(33) 0.11096 -0.00181 0.00015 0.11111 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 49 -856.99926034 1.38e-05 3.51e-03 8.77e-04 o 1.19e-02 2.53e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2256401663 -0.0664287316 0.0302514784 C -3.6238487753 0.0312742885 0.0530364658 C -3.3802884223 2.4932705937 0.0512748529 C -4.2309721920 1.2927104948 0.0612184202 C -2.0167016546 2.3311865592 0.0347292059 H -6.4541318631 1.0969267890 0.0885777545 H -6.4506524041 3.7794086735 0.0804671173 N -1.5504113487 -1.2477921820 0.0433009659 N -1.4696215514 1.0812771073 0.0245506765 H -3.9317452573 4.6770139745 0.0485239123 C -5.5594522751 3.1518610239 0.0743756458 H -1.2997530435 3.1537656690 0.0229700826 H -4.2124852625 -0.8874952969 0.0744491413 C -5.5722692133 1.7339669744 0.0782068460 C -4.2443204846 3.6343228138 0.0592357917 H -0.4369834556 0.9935389263 -0.0156323832 H -2.0802272982 -2.0817051135 -0.1660846899 H -0.5219472294 -1.2841069263 -0.0591341831 C 2.0211360772 -0.0971817532 -0.1103805892 C 3.4938821675 -0.0232626663 -0.1147844834 C 3.5059517452 -2.4480947263 -0.0099931415 C 4.2166260462 -1.1760470616 -0.0631998745 C 2.0879963248 -2.4351861617 -0.0258755796 H 1.5380198998 -3.3855557846 0.0077998502 H 3.9351255281 0.9749003172 -0.1517420828 O 1.3493701599 0.9495845636 -0.1307921690 N 1.3646546885 -1.3360068259 -0.0777834051 C 5.6445374640 -1.4836394721 -0.0331490056 C 4.4545197635 -3.4608065627 0.0552918940 C 5.7714453862 -2.8509818260 0.0397083590 H 6.4490812992 -0.7520318977 -0.0616792685 H 6.7073524277 -3.4069188958 0.0817996459 H 4.2549968946 -4.5317421802 0.1111062947 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.225605806905 -0.066448570536 0.030288830425 C -3.623814415849 0.031254449627 0.053073817814 C -3.380254062881 2.493250754841 0.051312204939 C -4.230937832548 1.292690655927 0.061255772228 C -2.016667295156 2.331166720320 0.034766557985 H -6.454097503685 1.096906950145 0.088615106563 H -6.450618044702 3.779388834572 0.080504469338 N -1.550376989275 -1.247812020912 0.043338317962 N -1.469587191977 1.081257268402 0.024588028503 H -3.931710897894 4.676994135628 0.048561264329 C -5.559417915700 3.151841184968 0.074412997810 H -1.299718684032 3.153745830087 0.023007434657 H -4.212450903033 -0.887515135808 0.074486493315 C -5.572234853878 1.733947135520 0.078244198090 C -4.244286125148 3.634302974923 0.059273143740 H -0.436949096122 0.993519087378 -0.015595031191 H -2.080192938805 -2.081724952440 -0.166047337892 H -0.521912869975 -1.284126765225 -0.059096831087 C 2.021170436668 -0.097201592114 -0.110343237191 C 3.493916526904 -0.023282505159 -0.114747131327 C 3.505986104651 -2.448114565244 -0.009955789505 C 4.216660405626 -1.176066900545 -0.063162522495 C 2.088030684237 -2.435206000650 -0.025838227516 H 1.538054259268 -3.385575623486 0.007837202217 H 3.935159887539 0.974880478289 -0.151704730746 O 1.349404519333 0.949564724727 -0.130754817006 N 1.364689047946 -1.336026664811 -0.077746053080 C 5.644571823410 -1.483659311013 -0.033111653555 C 4.454554122932 -3.460826401565 0.055329246060 C 5.771479745673 -2.851001664884 0.039745711020 H 6.449115658604 -0.752051736645 -0.061641916449 H 6.707386787146 -3.406938734657 0.081836997985 H 4.255031253993 -4.531762019083 0.111143646792 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:02:08 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.225605806905 -0.066448570536 0.030288830425 12.000000000000 C -3.623814415849 0.031254449627 0.053073817814 12.000000000000 C -3.380254062881 2.493250754841 0.051312204939 12.000000000000 C -4.230937832548 1.292690655927 0.061255772228 12.000000000000 C -2.016667295156 2.331166720320 0.034766557985 12.000000000000 H -6.454097503685 1.096906950145 0.088615106563 1.007825032230 H -6.450618044702 3.779388834572 0.080504469338 1.007825032230 N -1.550376989275 -1.247812020912 0.043338317962 14.003074004430 N -1.469587191977 1.081257268402 0.024588028503 14.003074004430 H -3.931710897894 4.676994135628 0.048561264329 1.007825032230 C -5.559417915700 3.151841184968 0.074412997810 12.000000000000 H -1.299718684032 3.153745830087 0.023007434657 1.007825032230 H -4.212450903033 -0.887515135808 0.074486493315 1.007825032230 C -5.572234853878 1.733947135520 0.078244198090 12.000000000000 C -4.244286125148 3.634302974923 0.059273143740 12.000000000000 H -0.436949096122 0.993519087378 -0.015595031191 1.007825032230 H -2.080192938805 -2.081724952440 -0.166047337892 1.007825032230 H -0.521912869975 -1.284126765225 -0.059096831087 1.007825032230 C 2.021170436668 -0.097201592114 -0.110343237191 12.000000000000 C 3.493916526904 -0.023282505159 -0.114747131327 12.000000000000 C 3.505986104651 -2.448114565244 -0.009955789505 12.000000000000 C 4.216660405626 -1.176066900545 -0.063162522495 12.000000000000 C 2.088030684237 -2.435206000650 -0.025838227516 12.000000000000 H 1.538054259268 -3.385575623486 0.007837202217 1.007825032230 H 3.935159887539 0.974880478289 -0.151704730746 1.007825032230 O 1.349404519333 0.949564724727 -0.130754817006 15.994914619570 N 1.364689047946 -1.336026664811 -0.077746053080 14.003074004430 C 5.644571823410 -1.483659311013 -0.033111653555 12.000000000000 C 4.454554122932 -3.460826401565 0.055329246060 12.000000000000 C 5.771479745673 -2.851001664884 0.039745711020 12.000000000000 H 6.449115658604 -0.752051736645 -0.061641916449 1.007825032230 H 6.707386787146 -3.406938734657 0.081836997985 1.007825032230 H 4.255031253993 -4.531762019083 0.111143646792 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04860 B = 0.00391 C = 0.00362 [cm^-1] Rotational constants: A = 1457.08383 B = 117.32146 C = 108.61210 [MHz] Nuclear repulsion = 1324.562184782599388 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682342 Total Blocks = 5016 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.031 GiB; user supplied 45.819 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46918 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3088 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.076 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1954652954E-04. Reciprocal condition number of the overlap matrix is 6.9895848182E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00148406833102 -8.57001e+02 5.30944e-05 @DF-RKS iter 1: -856.99930417811436 2.17989e-03 1.38984e-05 DIIS @DF-RKS iter 2: -856.99924527550672 5.89026e-05 2.95467e-05 DIIS @DF-RKS iter 3: -856.99892231679098 3.22959e-04 5.25182e-05 DIIS @DF-RKS iter 4: -856.99931438383692 -3.92067e-04 5.37151e-06 DIIS @DF-RKS iter 5: -856.99931699144111 -2.60760e-06 2.34996e-06 DIIS @DF-RKS iter 6: -856.99931752373391 -5.32293e-07 6.33858e-07 DIIS @DF-RKS iter 7: -856.99931754588386 -2.21499e-08 2.22773e-07 DIIS @DF-RKS iter 8: -856.99931754998988 -4.10603e-09 1.05141e-07 DIIS @DF-RKS iter 9: -856.99931755072248 -7.32598e-10 4.26096e-08 DIIS @DF-RKS iter 10: -856.99931755092814 -2.05659e-10 1.87026e-08 DIIS @DF-RKS iter 11: -856.99931755094588 -1.77351e-11 1.29828e-08 DIIS @DF-RKS iter 12: -856.99931755097009 -2.42153e-11 1.76619e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000166590 ; deviation = 1.666e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135897 2A -14.380350 3A -14.341355 4A -14.337022 5A -10.297448 6A -10.274117 7A -10.255729 8A -10.236069 9A -10.222293 10A -10.219121 11A -10.218307 12A -10.210138 13A -10.208883 14A -10.201948 15A -10.186197 16A -10.184083 17A -10.177130 18A -10.170231 19A -10.164387 20A -10.158852 21A -1.047364 22A -0.991990 23A -0.939371 24A -0.904421 25A -0.883631 26A -0.850487 27A -0.788310 28A -0.767423 29A -0.749563 30A -0.739181 31A -0.693785 32A -0.679939 33A -0.644777 34A -0.635384 35A -0.604357 36A -0.590624 37A -0.570655 38A -0.564497 39A -0.541858 40A -0.536799 41A -0.513647 42A -0.498303 43A -0.493411 44A -0.478681 45A -0.473732 46A -0.455544 47A -0.447949 48A -0.440099 49A -0.437533 50A -0.433408 51A -0.430838 52A -0.407272 53A -0.402064 54A -0.387186 55A -0.384430 56A -0.369830 57A -0.367647 58A -0.361709 59A -0.351655 60A -0.334666 61A -0.331269 62A -0.319761 63A -0.297063 64A -0.279316 65A -0.269160 66A -0.249920 67A -0.237942 68A -0.215218 69A -0.153780 Virtual: 70A -0.139657 71A -0.036128 72A -0.026287 73A 0.024815 74A 0.030928 75A 0.056517 76A 0.059085 77A 0.070302 78A 0.080004 79A 0.086842 80A 0.088341 81A 0.097890 82A 0.101141 83A 0.107464 84A 0.117416 85A 0.119132 86A 0.135132 87A 0.145786 88A 0.150400 89A 0.161143 90A 0.166765 91A 0.168680 92A 0.197357 93A 0.204449 94A 0.221871 95A 0.235760 96A 0.248805 97A 0.253031 98A 0.269450 99A 0.281367 100A 0.286552 101A 0.297625 102A 0.306718 103A 0.318447 104A 0.322908 105A 0.347761 106A 0.371006 107A 0.381069 108A 0.387127 109A 0.392492 110A 0.403163 111A 0.413128 112A 0.415259 113A 0.424974 114A 0.431206 115A 0.441555 116A 0.453930 117A 0.460470 118A 0.471458 119A 0.473018 120A 0.478772 121A 0.483103 122A 0.483407 123A 0.489595 124A 0.494749 125A 0.500846 126A 0.504788 127A 0.510217 128A 0.510691 129A 0.513151 130A 0.520646 131A 0.523726 132A 0.539386 133A 0.541092 134A 0.549525 135A 0.551521 136A 0.562744 137A 0.565468 138A 0.583728 139A 0.587754 140A 0.595975 141A 0.597821 142A 0.606615 143A 0.613876 144A 0.618612 145A 0.620240 146A 0.630222 147A 0.643967 148A 0.652571 149A 0.662075 150A 0.676895 151A 0.681296 152A 0.683645 153A 0.693780 154A 0.698420 155A 0.701596 156A 0.704994 157A 0.717466 158A 0.721316 159A 0.724720 160A 0.734993 161A 0.757969 162A 0.770975 163A 0.801700 164A 0.811555 165A 0.814017 166A 0.832261 167A 0.835938 168A 0.847872 169A 0.858245 170A 0.865060 171A 0.876755 172A 0.885445 173A 0.891213 174A 0.898007 175A 0.913182 176A 0.914922 177A 0.922334 178A 0.927692 179A 0.942891 180A 0.957363 181A 0.962582 182A 0.964741 183A 0.989692 184A 0.993777 185A 1.001285 186A 1.009686 187A 1.016780 188A 1.019068 189A 1.029742 190A 1.031790 191A 1.038774 192A 1.041168 193A 1.048469 194A 1.052314 195A 1.059661 196A 1.064811 197A 1.070672 198A 1.102600 199A 1.110591 200A 1.119301 201A 1.129284 202A 1.152826 203A 1.158095 204A 1.171557 205A 1.181622 206A 1.184096 207A 1.191943 208A 1.203738 209A 1.230399 210A 1.244200 211A 1.246702 212A 1.291732 213A 1.298966 214A 1.314003 215A 1.324482 216A 1.347012 217A 1.365009 218A 1.382746 219A 1.392017 220A 1.407066 221A 1.417697 222A 1.423449 223A 1.437226 224A 1.443464 225A 1.451473 226A 1.472326 227A 1.473993 228A 1.495079 229A 1.498008 230A 1.507604 231A 1.514180 232A 1.524784 233A 1.528238 234A 1.538507 235A 1.545631 236A 1.552947 237A 1.557741 238A 1.559297 239A 1.575013 240A 1.589177 241A 1.597514 242A 1.612014 243A 1.614263 244A 1.623368 245A 1.628083 246A 1.633968 247A 1.638943 248A 1.662853 249A 1.673129 250A 1.678865 251A 1.683418 252A 1.687394 253A 1.689585 254A 1.694735 255A 1.701496 256A 1.705632 257A 1.736562 258A 1.740055 259A 1.745785 260A 1.746067 261A 1.777595 262A 1.782221 263A 1.783738 264A 1.795577 265A 1.801394 266A 1.806026 267A 1.818855 268A 1.819567 269A 1.829509 270A 1.848563 271A 1.869850 272A 1.871609 273A 1.878693 274A 1.883878 275A 1.902020 276A 1.906446 277A 1.932981 278A 1.937174 279A 1.960293 280A 1.972570 281A 2.010966 282A 2.026214 283A 2.037141 284A 2.046031 285A 2.057265 286A 2.061214 287A 2.068812 288A 2.080310 289A 2.093475 290A 2.106148 291A 2.120285 292A 2.135100 293A 2.136841 294A 2.148111 295A 2.155568 296A 2.170958 297A 2.177591 298A 2.195059 299A 2.205084 300A 2.221737 301A 2.243446 302A 2.250705 303A 2.257453 304A 2.277703 305A 2.287854 306A 2.329067 307A 2.373119 308A 2.383527 309A 2.397796 310A 2.423874 311A 2.435491 312A 2.441147 313A 2.453450 314A 2.465330 315A 2.467638 316A 2.481250 317A 2.495803 318A 2.505476 319A 2.506703 320A 2.532123 321A 2.546675 322A 2.602013 323A 2.615043 324A 2.624063 325A 2.661429 326A 2.685593 327A 2.707385 328A 2.713432 329A 2.764633 330A 2.805987 331A 2.807080 332A 2.820442 333A 2.873240 334A 2.930305 335A 2.958941 336A 2.999010 337A 3.009297 338A 3.041481 339A 3.215692 340A 3.262955 341A 3.290503 342A 3.346698 343A 3.392246 344A 3.507143 345A 3.550240 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99931755097009 => Energetics <= Nuclear Repulsion Energy = 1324.5621847825993882 One-Electron Energy = -3790.4741873275497710 Two-Electron Energy = 1706.8444831727349538 DFT Exchange-Correlation Energy = -97.9317981787549030 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9993175509700905 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 : 3.8545354 -2.3351036 1.5194318 Dipole Y : 0.0030090 -1.5418910 -1.5388820 Dipole Z : -0.1584927 0.0574360 -0.1010568 Magnitude : 2.1649580 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:04:54 2023 Module time: user time = 164.56 seconds = 2.74 minutes system time = 0.86 seconds = 0.01 minutes total time = 166 seconds = 2.77 minutes Total time: user time = 12743.47 seconds = 212.39 minutes system time = 80.59 seconds = 1.34 minutes total time = 12845 seconds = 214.08 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:04:54 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.225605806905 -0.066448570536 0.030288830425 12.000000000000 C -3.623814415849 0.031254449627 0.053073817814 12.000000000000 C -3.380254062881 2.493250754841 0.051312204939 12.000000000000 C -4.230937832548 1.292690655927 0.061255772228 12.000000000000 C -2.016667295156 2.331166720320 0.034766557985 12.000000000000 H -6.454097503685 1.096906950145 0.088615106563 1.007825032230 H -6.450618044702 3.779388834572 0.080504469338 1.007825032230 N -1.550376989275 -1.247812020912 0.043338317962 14.003074004430 N -1.469587191977 1.081257268402 0.024588028503 14.003074004430 H -3.931710897894 4.676994135628 0.048561264329 1.007825032230 C -5.559417915700 3.151841184968 0.074412997810 12.000000000000 H -1.299718684032 3.153745830087 0.023007434657 1.007825032230 H -4.212450903033 -0.887515135808 0.074486493315 1.007825032230 C -5.572234853878 1.733947135520 0.078244198090 12.000000000000 C -4.244286125148 3.634302974923 0.059273143740 12.000000000000 H -0.436949096122 0.993519087378 -0.015595031191 1.007825032230 H -2.080192938805 -2.081724952440 -0.166047337892 1.007825032230 H -0.521912869975 -1.284126765225 -0.059096831087 1.007825032230 C 2.021170436668 -0.097201592114 -0.110343237191 12.000000000000 C 3.493916526904 -0.023282505159 -0.114747131327 12.000000000000 C 3.505986104651 -2.448114565244 -0.009955789505 12.000000000000 C 4.216660405626 -1.176066900545 -0.063162522495 12.000000000000 C 2.088030684237 -2.435206000650 -0.025838227516 12.000000000000 H 1.538054259268 -3.385575623486 0.007837202217 1.007825032230 H 3.935159887539 0.974880478289 -0.151704730746 1.007825032230 O 1.349404519333 0.949564724727 -0.130754817006 15.994914619570 N 1.364689047946 -1.336026664811 -0.077746053080 14.003074004430 C 5.644571823410 -1.483659311013 -0.033111653555 12.000000000000 C 4.454554122932 -3.460826401565 0.055329246060 12.000000000000 C 5.771479745673 -2.851001664884 0.039745711020 12.000000000000 H 6.449115658604 -0.752051736645 -0.061641916449 1.007825032230 H 6.707386787146 -3.406938734657 0.081836997985 1.007825032230 H 4.255031253993 -4.531762019083 0.111143646792 1.007825032230 Nuclear repulsion = 1324.562184782599388 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682342 Total Blocks = 5016 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000139769559 -0.000140081702 0.000005401014 2 -0.000477825580 -0.000215718361 0.000105252474 3 -0.000190714421 -0.000235701218 0.000051396744 4 -0.000585088952 0.000063943720 0.000055688877 5 0.000323137755 -0.000186060776 -0.000016681283 6 0.000603678722 0.000184732631 -0.000027903935 7 0.000543275678 -0.000386849923 -0.000086612718 8 -0.000410527703 -0.000157265778 -0.000284225742 9 -0.000190294515 -0.000236492547 0.000027351838 10 0.000134603562 0.000029491833 -0.000182103768 11 -0.001021454482 -0.000007564413 -0.000026602172 12 0.000153971823 0.000408609322 -0.000081666639 13 0.000252710842 0.000306187260 0.000266578951 14 -0.000007446648 -0.000567235557 0.000177252580 15 0.000119719288 0.000209825922 0.000119955461 16 0.000121351270 0.000160149376 0.000245914043 17 0.000322942769 0.000728180855 -0.000364403643 18 0.000141079402 0.000110069906 -0.000042723401 19 0.000168375315 -0.000618628618 -0.000068687340 20 0.000217533658 -0.000419163373 -0.000018579980 21 0.000092313213 0.000389752457 -0.000107127777 22 0.000170764609 -0.000392758849 -0.000006402142 23 0.000082938157 0.000168324764 0.000097486912 24 -0.000057057699 -0.000362214059 -0.000010251941 25 0.000061121767 0.000154632481 -0.000014761282 26 -0.000253591211 0.000039144607 0.000064505940 27 -0.000032660765 0.000887907274 -0.000104170370 28 -0.000037157620 0.000330660670 -0.000004029395 29 -0.000285486127 0.000364424213 0.000110464208 30 0.000614296849 0.000192955878 -0.000051138565 31 -0.000372354637 -0.000372761658 -0.000037380963 32 -0.000243996605 -0.000153364879 0.000082528807 33 -0.000269681581 -0.000329733740 0.000114664994 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:05:55 2023 Module time: user time = 60.88 seconds = 1.01 minutes system time = 0.53 seconds = 0.01 minutes total time = 61 seconds = 1.02 minutes Total time: user time = 12804.36 seconds = 213.41 minutes system time = 81.12 seconds = 1.35 minutes total time = 12906 seconds = 215.10 minutes ----------------------------------------- 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 -4.20578544 -0.12556960 0.05723759 6.000000 12.000000 -6.84801678 0.05906235 0.10029498 6.000000 12.000000 -6.38775441 4.71156109 0.09696601 6.000000 12.000000 -7.99531376 2.44283130 0.11575663 6.000000 12.000000 -3.81094887 4.40526665 0.06569927 1.000000 1.007825 -12.19647667 2.07285372 0.16745828 1.000000 1.007825 -12.18990144 7.14200982 0.15213140 7.000000 14.003074 -2.92978790 -2.35802298 0.08189755 7.000000 14.003074 -2.77711731 2.04328011 0.04646464 1.000000 1.007825 -7.42985680 8.83823801 0.09176749 6.000000 12.000000 -10.50577728 5.95611663 0.14062019 1.000000 1.007825 -2.45611235 5.95971589 0.04347775 1.000000 1.007825 -7.96037852 -1.67716054 0.14075907 6.000000 12.000000 -10.52999778 3.27668520 0.14786011 6.000000 12.000000 -8.02053837 6.86783728 0.11201001 1.000000 1.007825 -0.82571412 1.87747898 -0.02947034 1.000000 1.007825 -3.93099494 -3.93389003 -0.31378399 1.000000 1.007825 -0.98627239 -2.42664790 -0.11167683 6.000000 12.000000 3.81945858 -0.18368439 -0.20851850 6.000000 12.000000 6.60254534 -0.04399756 -0.21684065 6.000000 12.000000 6.62535354 -4.62626605 -0.01881372 6.000000 12.000000 7.96833333 -2.22244435 -0.11935987 6.000000 12.000000 3.94580613 -4.60187240 -0.04882717 1.000000 1.007825 2.90650132 -6.39781071 0.01481017 1.000000 1.007825 7.43637445 1.84225711 -0.28668039 8.000000 15.994915 2.55000497 1.79441727 -0.24709079 7.000000 14.003074 2.57888855 -2.52472449 -0.14691875 6.000000 12.000000 10.66669484 -2.80370976 -0.06257196 6.000000 12.000000 8.41788730 -6.54001407 0.10455712 6.000000 12.000000 10.90651606 -5.38761233 0.07510851 1.000000 1.007825 12.18706235 -1.42117181 -0.11648634 1.000000 1.007825 12.67512405 -6.43818113 0.15464951 1.000000 1.007825 8.04084373 -8.56378908 0.21003105 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.205785 -2.225606 Y(1) = -0.125570 -0.066449 Z(1) = 0.057238 0.030289 X(2) = -6.848017 -3.623814 Y(2) = 0.059062 0.031254 Z(2) = 0.100295 0.053074 X(3) = -6.387754 -3.380254 Y(3) = 4.711561 2.493251 Z(3) = 0.096966 0.051312 X(4) = -7.995314 -4.230938 Y(4) = 2.442831 1.292691 Z(4) = 0.115757 0.061256 X(5) = -3.810949 -2.016667 Y(5) = 4.405267 2.331167 Z(5) = 0.065699 0.034767 X(6) = -12.196477 -6.454098 Y(6) = 2.072854 1.096907 Z(6) = 0.167458 0.088615 X(7) = -12.189901 -6.450618 Y(7) = 7.142010 3.779389 Z(7) = 0.152131 0.080504 X(8) = -2.929788 -1.550377 Y(8) = -2.358023 -1.247812 Z(8) = 0.081898 0.043338 X(9) = -2.777117 -1.469587 Y(9) = 2.043280 1.081257 Z(9) = 0.046465 0.024588 X(10) = -7.429857 -3.931711 Y(10) = 8.838238 4.676994 Z(10) = 0.091767 0.048561 X(11) = -10.505777 -5.559418 Y(11) = 5.956117 3.151841 Z(11) = 0.140620 0.074413 X(12) = -2.456112 -1.299719 Y(12) = 5.959716 3.153746 Z(12) = 0.043478 0.023007 X(13) = -7.960379 -4.212451 Y(13) = -1.677161 -0.887515 Z(13) = 0.140759 0.074486 X(14) = -10.529998 -5.572235 Y(14) = 3.276685 1.733947 Z(14) = 0.147860 0.078244 X(15) = -8.020538 -4.244286 Y(15) = 6.867837 3.634303 Z(15) = 0.112010 0.059273 X(16) = -0.825714 -0.436949 Y(16) = 1.877479 0.993519 Z(16) = -0.029470 -0.015595 X(17) = -3.930995 -2.080193 Y(17) = -3.933890 -2.081725 Z(17) = -0.313784 -0.166047 X(18) = -0.986272 -0.521913 Y(18) = -2.426648 -1.284127 Z(18) = -0.111677 -0.059097 X(19) = 3.819459 2.021170 Y(19) = -0.183684 -0.097202 Z(19) = -0.208518 -0.110343 X(20) = 6.602545 3.493917 Y(20) = -0.043998 -0.023283 Z(20) = -0.216841 -0.114747 X(21) = 6.625354 3.505986 Y(21) = -4.626266 -2.448115 Z(21) = -0.018814 -0.009956 X(22) = 7.968333 4.216660 Y(22) = -2.222444 -1.176067 Z(22) = -0.119360 -0.063163 X(23) = 3.945806 2.088031 Y(23) = -4.601872 -2.435206 Z(23) = -0.048827 -0.025838 X(24) = 2.906501 1.538054 Y(24) = -6.397811 -3.385576 Z(24) = 0.014810 0.007837 X(25) = 7.436374 3.935160 Y(25) = 1.842257 0.974880 Z(25) = -0.286680 -0.151705 X(26) = 2.550005 1.349405 Y(26) = 1.794417 0.949565 Z(26) = -0.247091 -0.130755 X(27) = 2.578889 1.364689 Y(27) = -2.524724 -1.336027 Z(27) = -0.146919 -0.077746 X(28) = 10.666695 5.644572 Y(28) = -2.803710 -1.483659 Z(28) = -0.062572 -0.033112 X(29) = 8.417887 4.454554 Y(29) = -6.540014 -3.460826 Z(29) = 0.104557 0.055329 X(30) = 10.906516 5.771480 Y(30) = -5.387612 -2.851002 Z(30) = 0.075109 0.039746 X(31) = 12.187062 6.449116 Y(31) = -1.421172 -0.752052 Z(31) = -0.116486 -0.061642 X(32) = 12.675124 6.707387 Y(32) = -6.438181 -3.406939 Z(32) = 0.154650 0.081837 X(33) = 8.040844 4.255031 Y(33) = -8.563789 -4.531762 Z(33) = 0.210031 0.111144 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.22561 -0.00115 0.00119 -2.22441 Y(1) -0.06645 0.00115 0.00182 -0.06463 Z(1) 0.03029 -0.00004 0.00038 0.03067 X(2) -3.62381 0.00394 0.00115 -3.62267 Y(2) 0.03125 0.00178 0.00121 0.03247 Z(2) 0.05307 -0.00087 -0.00300 0.05007 X(3) -3.38025 0.00157 0.00132 -3.37893 Y(3) 2.49325 0.00194 0.00283 2.49608 Z(3) 0.05131 -0.00042 -0.00110 0.05021 X(4) -4.23094 0.00482 0.00203 -4.22891 Y(4) 1.29269 -0.00053 0.00184 1.29453 Z(4) 0.06126 -0.00046 -0.00141 0.05984 X(5) -2.01667 -0.00266 -0.00001 -2.01667 Y(5) 2.33117 0.00153 0.00202 2.33319 Z(5) 0.03477 0.00014 -0.00075 0.03402 X(6) -6.45410 -0.00497 -0.00104 -6.45514 Y(6) 1.09691 -0.00152 0.00251 1.09942 Z(6) 0.08862 0.00023 -0.00278 0.08584 X(7) -6.45062 -0.00448 0.00072 -6.44990 Y(7) 3.77939 0.00319 0.00365 3.78304 Z(7) 0.08050 0.00071 0.00515 0.08565 X(8) -1.55038 0.00338 -0.00006 -1.55043 Y(8) -1.24781 0.00130 0.00134 -1.24647 Z(8) 0.04334 0.00234 0.00055 0.04389 X(9) -1.46959 0.00157 0.00049 -1.46910 Y(9) 1.08126 0.00195 0.00216 1.08342 Z(9) 0.02459 -0.00023 0.00234 0.02692 X(10) -3.93171 -0.00111 0.00262 -3.92909 Y(10) 4.67699 -0.00024 -0.00022 4.67677 Z(10) 0.04856 0.00150 -0.00082 0.04774 X(11) -5.55942 0.00842 0.00266 -5.55676 Y(11) 3.15184 0.00006 0.00373 3.15557 Z(11) 0.07441 0.00022 0.00117 0.07559 X(12) -1.29972 -0.00127 -0.00023 -1.29995 Y(12) 3.15375 -0.00337 -0.00037 3.15338 Z(12) 0.02301 0.00067 -0.00366 0.01935 X(13) -4.21245 -0.00208 -0.00131 -4.21376 Y(13) -0.88752 -0.00252 0.00097 -0.88655 Z(13) 0.07449 -0.00220 -0.00750 0.06698 X(14) -5.57223 0.00006 0.00078 -5.57145 Y(14) 1.73395 0.00467 0.00297 1.73692 Z(14) 0.07824 -0.00146 -0.00089 0.07735 X(15) -4.24429 -0.00099 0.00242 -4.24187 Y(15) 3.63430 -0.00173 0.00179 3.63609 Z(15) 0.05927 -0.00099 -0.00019 0.05908 X(16) -0.43695 -0.00100 0.00021 -0.43674 Y(16) 0.99352 -0.00132 -0.00047 0.99304 Z(16) -0.01560 -0.00203 0.00281 -0.01279 X(17) -2.08019 -0.00266 -0.00148 -2.08168 Y(17) -2.08172 -0.00600 -0.00090 -2.08262 Z(17) -0.16605 0.00300 0.00986 -0.15619 X(18) -0.52191 -0.00116 0.00013 -0.52178 Y(18) -1.28413 -0.00091 -0.00079 -1.28492 Z(18) -0.05910 0.00035 0.00526 -0.05384 X(19) 2.02117 -0.00139 -0.00298 2.01819 Y(19) -0.09720 0.00510 -0.00348 -0.10068 Z(19) -0.11034 0.00057 0.00041 -0.10993 X(20) 3.49392 -0.00179 -0.00474 3.48917 Y(20) -0.02328 0.00345 0.00011 -0.02317 Z(20) -0.11475 0.00015 0.00217 -0.11258 X(21) 3.50599 -0.00076 0.00264 3.50863 Y(21) -2.44811 -0.00321 -0.00110 -2.44921 Z(21) -0.00996 0.00088 0.00103 -0.00892 X(22) 4.21666 -0.00141 -0.00249 4.21417 Y(22) -1.17607 0.00324 0.00133 -1.17474 Z(22) -0.06316 0.00005 0.00259 -0.06057 X(23) 2.08803 -0.00068 0.00345 2.09148 Y(23) -2.43521 -0.00139 -0.00605 -2.44126 Z(23) -0.02584 -0.00080 -0.00026 -0.02609 X(24) 1.53805 0.00047 0.00582 1.54388 Y(24) -3.38558 0.00298 -0.00507 -3.39064 Z(24) 0.00784 0.00008 -0.00101 0.00683 X(25) 3.93516 -0.00050 -0.00770 3.92746 Y(25) 0.97488 -0.00127 -0.00006 0.97482 Z(25) -0.15170 0.00012 0.00302 -0.14869 X(26) 1.34940 0.00209 -0.00556 1.34384 Y(26) 0.94956 -0.00032 -0.00531 0.94426 Z(26) -0.13075 -0.00053 -0.00353 -0.13428 X(27) 1.36469 0.00027 -0.00060 1.36409 Y(27) -1.33603 -0.00732 -0.00868 -1.34471 Z(27) -0.07775 0.00086 0.00178 -0.07596 X(28) 5.64457 0.00031 -0.00030 5.64427 Y(28) -1.48366 -0.00272 0.00258 -1.48108 Z(28) -0.03311 0.00003 0.00107 -0.03205 X(29) 4.45455 0.00235 0.00373 4.45829 Y(29) -3.46083 -0.00300 0.00105 -3.45977 Z(29) 0.05533 -0.00091 -0.00068 0.05465 X(30) 5.77148 -0.00506 0.00163 5.77311 Y(30) -2.85100 -0.00159 0.00180 -2.84920 Z(30) 0.03975 0.00042 -0.00237 0.03738 X(31) 6.44912 0.00307 0.00027 6.44938 Y(31) -0.75205 0.00307 0.00504 -0.74701 Z(31) -0.06164 0.00031 0.00235 -0.05930 X(32) 6.70739 0.00201 0.00268 6.71006 Y(32) -3.40694 0.00126 0.00488 -3.40205 Z(32) 0.08184 -0.00068 -0.00622 0.07562 X(33) 4.25503 0.00222 0.00522 4.26025 Y(33) -4.53176 0.00272 0.00232 -4.52944 Z(33) 0.11114 -0.00094 -0.00059 0.11055 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 50 -856.99931755 -5.72e-05 1.02e-03 2.91e-04 o 1.86e-02 5.81e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2244145056 -0.0646279009 0.0306657263 C -3.6226666742 0.0324663153 0.0500735130 C -3.3789290915 2.4960836336 0.0502130646 C -4.2289080419 1.2945318435 0.0598443048 C -2.0166745906 2.3331856317 0.0340212077 H -6.4551409186 1.0994204018 0.0858384619 H -6.4499016401 3.7830422323 0.0856548855 N -1.5504333812 -1.2464681574 0.0438929600 N -1.4690954467 1.0834204556 0.0269236532 H -3.9290937571 4.6767743437 0.0477403607 C -5.5567557995 3.1555666227 0.0755858399 H -1.2999489547 3.1533802435 0.0193510362 H -4.2137632794 -0.8865478845 0.0669833475 C -5.5714510062 1.7369187628 0.0773529214 C -4.2418659614 3.6360884052 0.0590783769 H -0.4367390731 0.9930448351 -0.0127867809 H -2.0816766607 -2.0826208079 -0.1561911862 H -0.5217849505 -1.2849189178 -0.0538395522 C 2.0181947785 -0.1006821240 -0.1099346903 C 3.4891716674 -0.0231721209 -0.1125804912 C 3.5086266203 -2.4492132729 -0.0089208206 C 4.2141734521 -1.1747401408 -0.0605749670 C 2.0914808429 -2.4412605981 -0.0260933395 H 1.5438759058 -3.3906448813 0.0068266969 H 3.9274574518 0.9748170438 -0.1486859105 O 1.3438414929 0.9442596052 -0.1342844412 N 1.3640884094 -1.3447076594 -0.0759627521 C 5.6442691669 -1.4810778355 -0.0320455643 C 4.4582876882 -3.4597729912 0.0546496660 C 5.7731090810 -2.8491989064 0.0373773908 H 6.4493809919 -0.7470093630 -0.0592951906 H 6.7100635295 -3.4020538771 0.0756205207 H 4.2602490131 -4.5294445077 0.1105545435 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.224659977665 -0.064733067467 0.030692646001 C -3.622912146290 0.032361148662 0.050100432672 C -3.379174563597 2.495978466997 0.050239984306 C -4.229153513971 1.294426676851 0.059871224517 C -2.016920062730 2.333080465132 0.034048127384 H -6.455386390650 1.099315235224 0.085865381570 H -6.450147112161 3.782937065745 0.085681805191 N -1.550678853310 -1.246573324048 0.043919879714 N -1.469340918822 1.083315288957 0.026950572917 H -3.929339229227 4.676669177113 0.047767280439 C -5.557001271586 3.155461456132 0.075612759541 H -1.300194426794 3.153275076882 0.019377955924 H -4.214008751509 -0.886653051078 0.067010267191 C -5.571696478270 1.736813596156 0.077379841086 C -4.242111433516 3.635983238574 0.059105296635 H -0.436984545143 0.992939668513 -0.012759861189 H -2.081922132823 -2.082725974506 -0.156164266480 H -0.522030422546 -1.285024084393 -0.053812632548 C 2.017949306386 -0.100787290633 -0.109907770659 C 3.488926195363 -0.023277287516 -0.112553571490 C 3.508381148182 -2.449318439540 -0.008893900925 C 4.213927980002 -1.174845307435 -0.060548047265 C 2.091235370855 -2.441365764704 -0.026066419821 H 1.543630433739 -3.390750047857 0.006853616603 H 3.927211979695 0.974711877147 -0.148658990777 O 1.343596020809 0.944154438604 -0.134257521515 N 1.363842937275 -1.344812825978 -0.075935832437 C 5.644023694837 -1.481183002111 -0.032018644581 C 4.458042216159 -3.459878157768 0.054676585705 C 5.772863608930 -2.849304072985 0.037404310463 H 6.449135519859 -0.747114529627 -0.059268270910 H 6.709818057450 -3.402159043724 0.075647440417 H 4.260003540978 -4.529549674292 0.110581463214 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:05:56 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.224659977665 -0.064733067467 0.030692646001 12.000000000000 C -3.622912146290 0.032361148662 0.050100432672 12.000000000000 C -3.379174563597 2.495978466997 0.050239984306 12.000000000000 C -4.229153513971 1.294426676851 0.059871224517 12.000000000000 C -2.016920062730 2.333080465132 0.034048127384 12.000000000000 H -6.455386390650 1.099315235224 0.085865381570 1.007825032230 H -6.450147112161 3.782937065745 0.085681805191 1.007825032230 N -1.550678853310 -1.246573324048 0.043919879714 14.003074004430 N -1.469340918822 1.083315288957 0.026950572917 14.003074004430 H -3.929339229227 4.676669177113 0.047767280439 1.007825032230 C -5.557001271586 3.155461456132 0.075612759541 12.000000000000 H -1.300194426794 3.153275076882 0.019377955924 1.007825032230 H -4.214008751509 -0.886653051078 0.067010267191 1.007825032230 C -5.571696478270 1.736813596156 0.077379841086 12.000000000000 C -4.242111433516 3.635983238574 0.059105296635 12.000000000000 H -0.436984545143 0.992939668513 -0.012759861189 1.007825032230 H -2.081922132823 -2.082725974506 -0.156164266480 1.007825032230 H -0.522030422546 -1.285024084393 -0.053812632548 1.007825032230 C 2.017949306386 -0.100787290633 -0.109907770659 12.000000000000 C 3.488926195363 -0.023277287516 -0.112553571490 12.000000000000 C 3.508381148182 -2.449318439540 -0.008893900925 12.000000000000 C 4.213927980002 -1.174845307435 -0.060548047265 12.000000000000 C 2.091235370855 -2.441365764704 -0.026066419821 12.000000000000 H 1.543630433739 -3.390750047857 0.006853616603 1.007825032230 H 3.927211979695 0.974711877147 -0.148658990777 1.007825032230 O 1.343596020809 0.944154438604 -0.134257521515 15.994914619570 N 1.363842937275 -1.344812825978 -0.075935832437 14.003074004430 C 5.644023694837 -1.481183002111 -0.032018644581 12.000000000000 C 4.458042216159 -3.459878157768 0.054676585705 12.000000000000 C 5.772863608930 -2.849304072985 0.037404310463 12.000000000000 H 6.449135519859 -0.747114529627 -0.059268270910 1.007825032230 H 6.709818057450 -3.402159043724 0.075647440417 1.007825032230 H 4.260003540978 -4.529549674292 0.110581463214 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04864 B = 0.00391 C = 0.00362 [cm^-1] Rotational constants: A = 1458.10935 B = 117.31707 C = 108.61371 [MHz] Nuclear repulsion = 1324.623044154833906 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682348 Total Blocks = 5013 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.031 GiB; user supplied 45.818 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46917 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.2987 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.076 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1961794089E-04. Reciprocal condition number of the overlap matrix is 6.9905294395E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00007739607531 -8.57000e+02 5.89140e-05 @DF-RKS iter 1: -856.99927132759865 8.06068e-04 2.41682e-05 DIIS @DF-RKS iter 2: -856.99555548329738 3.71584e-03 1.68563e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99833656412147 -2.78108e-03 8.33348e-05 DIIS @DF-RKS iter 4: -856.99929435800857 -9.57794e-04 1.31452e-05 DIIS @DF-RKS iter 5: -856.99931622206611 -2.18641e-05 4.76209e-06 DIIS @DF-RKS iter 6: -856.99931820537029 -1.98330e-06 2.25123e-06 DIIS @DF-RKS iter 7: -856.99931888253604 -6.77166e-07 6.72625e-07 DIIS @DF-RKS iter 8: -856.99931894059716 -5.80611e-08 1.19822e-07 DIIS @DF-RKS iter 9: -856.99931894042982 1.67347e-10 1.06213e-07 DIIS @DF-RKS iter 10: -856.99931894178860 -1.35879e-09 3.73141e-08 DIIS @DF-RKS iter 11: -856.99931894196402 -1.75419e-10 9.79674e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000185303 ; deviation = 1.853e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.136057 2A -14.380223 3A -14.341522 4A -14.336904 5A -10.297497 6A -10.274236 7A -10.255126 8A -10.235857 9A -10.221800 10A -10.218938 11A -10.218269 12A -10.209858 13A -10.209019 14A -10.201544 15A -10.186403 16A -10.184327 17A -10.177066 18A -10.170475 19A -10.164219 20A -10.159278 21A -1.047347 22A -0.992019 23A -0.938893 24A -0.904456 25A -0.883341 26A -0.850555 27A -0.788490 28A -0.767516 29A -0.749212 30A -0.739462 31A -0.693669 32A -0.680014 33A -0.644621 34A -0.635418 35A -0.604409 36A -0.590491 37A -0.570793 38A -0.564433 39A -0.541839 40A -0.536880 41A -0.513697 42A -0.498529 43A -0.493248 44A -0.478746 45A -0.473847 46A -0.455698 47A -0.448203 48A -0.439834 49A -0.437237 50A -0.433295 51A -0.430961 52A -0.407021 53A -0.402201 54A -0.387086 55A -0.384547 56A -0.369969 57A -0.367587 58A -0.361674 59A -0.351795 60A -0.334574 61A -0.331277 62A -0.319778 63A -0.297263 64A -0.279366 65A -0.268948 66A -0.250021 67A -0.237637 68A -0.215324 69A -0.153771 Virtual: 70A -0.139639 71A -0.035778 72A -0.026265 73A 0.024684 74A 0.030990 75A 0.056470 76A 0.059266 77A 0.070419 78A 0.080117 79A 0.087038 80A 0.088591 81A 0.097858 82A 0.101000 83A 0.107556 84A 0.117365 85A 0.119223 86A 0.135149 87A 0.145564 88A 0.150499 89A 0.161400 90A 0.166929 91A 0.168625 92A 0.197244 93A 0.204574 94A 0.221994 95A 0.235816 96A 0.248763 97A 0.253342 98A 0.269509 99A 0.281419 100A 0.286140 101A 0.297667 102A 0.306726 103A 0.318527 104A 0.323233 105A 0.347916 106A 0.371252 107A 0.381182 108A 0.387135 109A 0.392881 110A 0.403103 111A 0.413280 112A 0.415363 113A 0.424843 114A 0.431323 115A 0.441453 116A 0.453772 117A 0.461046 118A 0.471160 119A 0.473259 120A 0.478677 121A 0.483111 122A 0.483244 123A 0.489707 124A 0.494779 125A 0.500798 126A 0.504727 127A 0.509985 128A 0.510397 129A 0.513142 130A 0.520292 131A 0.523446 132A 0.539488 133A 0.541031 134A 0.549450 135A 0.551732 136A 0.563004 137A 0.565284 138A 0.583751 139A 0.587636 140A 0.596112 141A 0.597778 142A 0.606647 143A 0.613928 144A 0.618553 145A 0.620359 146A 0.630730 147A 0.643838 148A 0.652583 149A 0.662434 150A 0.677744 151A 0.681537 152A 0.683672 153A 0.693505 154A 0.698481 155A 0.701326 156A 0.704846 157A 0.717538 158A 0.720871 159A 0.724936 160A 0.735081 161A 0.758066 162A 0.771063 163A 0.801791 164A 0.811722 165A 0.814120 166A 0.832001 167A 0.836240 168A 0.847999 169A 0.858321 170A 0.865001 171A 0.876960 172A 0.885824 173A 0.891454 174A 0.898416 175A 0.913288 176A 0.915150 177A 0.922490 178A 0.927717 179A 0.942888 180A 0.957666 181A 0.962883 182A 0.965037 183A 0.989619 184A 0.993673 185A 1.001486 186A 1.009698 187A 1.016899 188A 1.019481 189A 1.030287 190A 1.032204 191A 1.038923 192A 1.040836 193A 1.047919 194A 1.052611 195A 1.059960 196A 1.064827 197A 1.072374 198A 1.102078 199A 1.110881 200A 1.119192 201A 1.129636 202A 1.152941 203A 1.158187 204A 1.171659 205A 1.181813 206A 1.184207 207A 1.192215 208A 1.203975 209A 1.230317 210A 1.244362 211A 1.246547 212A 1.292329 213A 1.299262 214A 1.314110 215A 1.324593 216A 1.346634 217A 1.365472 218A 1.383248 219A 1.392069 220A 1.407577 221A 1.417582 222A 1.424047 223A 1.437679 224A 1.443610 225A 1.451998 226A 1.472293 227A 1.474629 228A 1.495596 229A 1.498568 230A 1.507654 231A 1.513962 232A 1.524762 233A 1.528274 234A 1.538554 235A 1.545712 236A 1.553037 237A 1.558059 238A 1.559584 239A 1.574744 240A 1.589541 241A 1.598276 242A 1.612439 243A 1.615014 244A 1.622472 245A 1.628259 246A 1.634381 247A 1.638821 248A 1.662990 249A 1.673326 250A 1.679342 251A 1.683287 252A 1.687424 253A 1.689348 254A 1.695108 255A 1.701443 256A 1.705587 257A 1.736638 258A 1.740229 259A 1.746058 260A 1.746284 261A 1.778028 262A 1.782513 263A 1.783584 264A 1.795492 265A 1.801431 266A 1.805982 267A 1.818808 268A 1.819156 269A 1.829606 270A 1.848988 271A 1.869795 272A 1.871439 273A 1.878534 274A 1.884858 275A 1.902533 276A 1.906510 277A 1.933700 278A 1.937244 279A 1.960588 280A 1.973644 281A 2.010607 282A 2.026334 283A 2.036921 284A 2.046470 285A 2.056773 286A 2.060874 287A 2.069120 288A 2.081226 289A 2.092896 290A 2.106534 291A 2.120114 292A 2.135983 293A 2.138206 294A 2.148746 295A 2.157199 296A 2.170955 297A 2.177659 298A 2.195848 299A 2.204239 300A 2.222629 301A 2.244035 302A 2.251202 303A 2.257655 304A 2.277210 305A 2.287740 306A 2.328412 307A 2.373267 308A 2.383464 309A 2.398202 310A 2.424521 311A 2.435959 312A 2.442416 313A 2.453880 314A 2.465208 315A 2.467335 316A 2.479521 317A 2.495234 318A 2.505854 319A 2.506712 320A 2.532652 321A 2.546769 322A 2.600977 323A 2.613667 324A 2.623667 325A 2.660801 326A 2.685639 327A 2.707453 328A 2.713194 329A 2.763850 330A 2.806880 331A 2.809296 332A 2.821382 333A 2.875380 334A 2.931130 335A 2.959739 336A 3.000794 337A 3.009840 338A 3.041433 339A 3.216442 340A 3.262067 341A 3.291666 342A 3.347641 343A 3.391265 344A 3.507274 345A 3.551495 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99931894196402 => Energetics <= Nuclear Repulsion Energy = 1324.6230441548339058 One-Electron Energy = -3790.5981057493763728 Two-Electron Energy = 1706.9083970902154306 DFT Exchange-Correlation Energy = -97.9326544376370691 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9993189419639066 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 : 3.8409157 -2.3326075 1.5083083 Dipole Y : 0.0015486 -1.5324032 -1.5308546 Dipole Z : -0.1565439 0.0632311 -0.0933128 Magnitude : 2.1510967 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:08:34 2023 Module time: user time = 157.29 seconds = 2.62 minutes system time = 0.85 seconds = 0.01 minutes total time = 158 seconds = 2.63 minutes Total time: user time = 12961.91 seconds = 216.03 minutes system time = 81.97 seconds = 1.37 minutes total time = 13065 seconds = 217.75 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:08:34 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.224659977665 -0.064733067467 0.030692646001 12.000000000000 C -3.622912146290 0.032361148662 0.050100432672 12.000000000000 C -3.379174563597 2.495978466997 0.050239984306 12.000000000000 C -4.229153513971 1.294426676851 0.059871224517 12.000000000000 C -2.016920062730 2.333080465132 0.034048127384 12.000000000000 H -6.455386390650 1.099315235224 0.085865381570 1.007825032230 H -6.450147112161 3.782937065745 0.085681805191 1.007825032230 N -1.550678853310 -1.246573324048 0.043919879714 14.003074004430 N -1.469340918822 1.083315288957 0.026950572917 14.003074004430 H -3.929339229227 4.676669177113 0.047767280439 1.007825032230 C -5.557001271586 3.155461456132 0.075612759541 12.000000000000 H -1.300194426794 3.153275076882 0.019377955924 1.007825032230 H -4.214008751509 -0.886653051078 0.067010267191 1.007825032230 C -5.571696478270 1.736813596156 0.077379841086 12.000000000000 C -4.242111433516 3.635983238574 0.059105296635 12.000000000000 H -0.436984545143 0.992939668513 -0.012759861189 1.007825032230 H -2.081922132823 -2.082725974506 -0.156164266480 1.007825032230 H -0.522030422546 -1.285024084393 -0.053812632548 1.007825032230 C 2.017949306386 -0.100787290633 -0.109907770659 12.000000000000 C 3.488926195363 -0.023277287516 -0.112553571490 12.000000000000 C 3.508381148182 -2.449318439540 -0.008893900925 12.000000000000 C 4.213927980002 -1.174845307435 -0.060548047265 12.000000000000 C 2.091235370855 -2.441365764704 -0.026066419821 12.000000000000 H 1.543630433739 -3.390750047857 0.006853616603 1.007825032230 H 3.927211979695 0.974711877147 -0.148658990777 1.007825032230 O 1.343596020809 0.944154438604 -0.134257521515 15.994914619570 N 1.363842937275 -1.344812825978 -0.075935832437 14.003074004430 C 5.644023694837 -1.481183002111 -0.032018644581 12.000000000000 C 4.458042216159 -3.459878157768 0.054676585705 12.000000000000 C 5.772863608930 -2.849304072985 0.037404310463 12.000000000000 H 6.449135519859 -0.747114529627 -0.059268270910 1.007825032230 H 6.709818057450 -3.402159043724 0.075647440417 1.007825032230 H 4.260003540978 -4.529549674292 0.110581463214 1.007825032230 Nuclear repulsion = 1324.623044154833906 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682348 Total Blocks = 5013 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000469325003 0.000342479308 0.000024330049 2 0.000419143547 -0.000139667753 0.000075797388 3 0.000267792979 0.001056838918 -0.000009605355 4 0.000673856823 -0.000240064594 0.000113448646 5 -0.000368675151 0.000746279604 0.000012958233 6 -0.000372168467 -0.000546432900 -0.000097113063 7 -0.000465896546 0.000058144459 0.000046897893 8 -0.000155559897 0.000021126931 -0.000224774675 9 0.000037627030 0.000414379439 0.000139175939 10 -0.000245420132 -0.001231230326 -0.000241845963 11 0.000722536443 0.000562053991 -0.000050742841 12 -0.000657174134 -0.000681653119 -0.000182700792 13 -0.000412316559 -0.000479402036 0.000183261850 14 -0.000234829233 -0.000083318464 0.000183496300 15 0.000530670377 0.000196481176 0.000135246343 16 -0.000008161140 -0.000202584190 0.000345182017 17 -0.000012808146 0.000041954249 -0.000471770508 18 -0.000061486166 0.000294459843 0.000052015194 19 0.001348049642 0.001190722196 -0.000042525487 20 -0.000046819848 0.000695492665 -0.000148127253 21 0.000711725288 -0.000038596093 -0.000007488013 22 -0.001395456768 0.000091044949 0.000074302187 23 0.000423873206 -0.001218428650 -0.000222208956 24 0.000427442362 0.000937287037 -0.000030338596 25 -0.000383452714 -0.000663515146 0.000051660053 26 -0.000164583775 0.000322318423 -0.000103117074 27 -0.000731625405 -0.001361854927 0.000114356359 28 -0.000309021484 -0.000461086895 0.000037253761 29 -0.000378644019 0.000252067330 0.000238912309 30 0.000268260423 -0.001441203484 -0.000104020816 31 0.000663663514 0.000584902593 -0.000019221077 32 -0.000660399579 0.000224406790 -0.000022836091 33 -0.000061914292 0.000696067551 0.000138676709 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:09:36 2023 Module time: user time = 61.80 seconds = 1.03 minutes system time = 0.61 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 13023.71 seconds = 217.06 minutes system time = 82.58 seconds = 1.38 minutes total time = 13127 seconds = 218.78 minutes ----------------------------------------- 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 -4.20399808 -0.12232777 0.05800070 6.000000 12.000000 -6.84631173 0.06115371 0.09467610 6.000000 12.000000 -6.38571446 4.71671572 0.09493981 6.000000 12.000000 -7.99194188 2.44611191 0.11314022 6.000000 12.000000 -3.81142654 4.40888311 0.06434164 1.000000 1.007825 -12.19891231 2.07740472 0.16226205 1.000000 1.007825 -12.18901151 7.14871500 0.16191515 7.000000 14.003074 -2.93035834 -2.35568218 0.08299654 7.000000 14.003074 -2.77665192 2.04716920 0.05092920 1.000000 1.007825 -7.42537500 8.83762392 0.09026708 6.000000 12.000000 -10.50121048 5.96295795 0.14288741 1.000000 1.007825 -2.45701138 5.95882629 0.03661903 1.000000 1.007825 -7.96332243 -1.67553143 0.12663105 6.000000 12.000000 -10.52898040 3.28210203 0.14622671 6.000000 12.000000 -8.01642880 6.87101252 0.11169282 1.000000 1.007825 -0.82578111 1.87638403 -0.02411264 1.000000 1.007825 -3.93426265 -3.93578169 -0.29510769 1.000000 1.007825 -0.98649453 -2.42834358 -0.10169114 6.000000 12.000000 3.81337152 -0.19046038 -0.20769559 6.000000 12.000000 6.59311498 -0.04398770 -0.21269542 6.000000 12.000000 6.62987951 -4.62854104 -0.01680704 6.000000 12.000000 7.96316979 -2.22013587 -0.11441923 6.000000 12.000000 3.95186211 -4.61351267 -0.04925839 1.000000 1.007825 2.91703876 -6.40758895 0.01295146 1.000000 1.007825 7.42135508 1.84193850 -0.28092478 8.000000 15.994915 2.53902850 1.78419331 -0.25370995 7.000000 14.003074 2.57728963 -2.54132793 -0.14349793 6.000000 12.000000 10.66565903 -2.79903022 -0.06050647 6.000000 12.000000 8.42447884 -6.53822215 0.10332377 6.000000 12.000000 10.90913118 -5.38440435 0.07068390 1.000000 1.007825 12.18709988 -1.41184185 -0.11200080 1.000000 1.007825 12.67971848 -6.42914883 0.14295294 1.000000 1.007825 8.05023999 -8.55960836 0.20896868 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.203998 -2.224660 Y(1) = -0.122328 -0.064733 Z(1) = 0.058001 0.030693 X(2) = -6.846312 -3.622912 Y(2) = 0.061154 0.032361 Z(2) = 0.094676 0.050100 X(3) = -6.385714 -3.379175 Y(3) = 4.716716 2.495978 Z(3) = 0.094940 0.050240 X(4) = -7.991942 -4.229154 Y(4) = 2.446112 1.294427 Z(4) = 0.113140 0.059871 X(5) = -3.811427 -2.016920 Y(5) = 4.408883 2.333080 Z(5) = 0.064342 0.034048 X(6) = -12.198912 -6.455386 Y(6) = 2.077405 1.099315 Z(6) = 0.162262 0.085865 X(7) = -12.189012 -6.450147 Y(7) = 7.148715 3.782937 Z(7) = 0.161915 0.085682 X(8) = -2.930358 -1.550679 Y(8) = -2.355682 -1.246573 Z(8) = 0.082997 0.043920 X(9) = -2.776652 -1.469341 Y(9) = 2.047169 1.083315 Z(9) = 0.050929 0.026951 X(10) = -7.425375 -3.929339 Y(10) = 8.837624 4.676669 Z(10) = 0.090267 0.047767 X(11) = -10.501210 -5.557001 Y(11) = 5.962958 3.155461 Z(11) = 0.142887 0.075613 X(12) = -2.457011 -1.300194 Y(12) = 5.958826 3.153275 Z(12) = 0.036619 0.019378 X(13) = -7.963322 -4.214009 Y(13) = -1.675531 -0.886653 Z(13) = 0.126631 0.067010 X(14) = -10.528980 -5.571696 Y(14) = 3.282102 1.736814 Z(14) = 0.146227 0.077380 X(15) = -8.016429 -4.242111 Y(15) = 6.871013 3.635983 Z(15) = 0.111693 0.059105 X(16) = -0.825781 -0.436985 Y(16) = 1.876384 0.992940 Z(16) = -0.024113 -0.012760 X(17) = -3.934263 -2.081922 Y(17) = -3.935782 -2.082726 Z(17) = -0.295108 -0.156164 X(18) = -0.986495 -0.522030 Y(18) = -2.428344 -1.285024 Z(18) = -0.101691 -0.053813 X(19) = 3.813372 2.017949 Y(19) = -0.190460 -0.100787 Z(19) = -0.207696 -0.109908 X(20) = 6.593115 3.488926 Y(20) = -0.043988 -0.023277 Z(20) = -0.212695 -0.112554 X(21) = 6.629880 3.508381 Y(21) = -4.628541 -2.449318 Z(21) = -0.016807 -0.008894 X(22) = 7.963170 4.213928 Y(22) = -2.220136 -1.174845 Z(22) = -0.114419 -0.060548 X(23) = 3.951862 2.091235 Y(23) = -4.613513 -2.441366 Z(23) = -0.049258 -0.026066 X(24) = 2.917039 1.543630 Y(24) = -6.407589 -3.390750 Z(24) = 0.012951 0.006854 X(25) = 7.421355 3.927212 Y(25) = 1.841938 0.974712 Z(25) = -0.280925 -0.148659 X(26) = 2.539029 1.343596 Y(26) = 1.784193 0.944154 Z(26) = -0.253710 -0.134258 X(27) = 2.577290 1.363843 Y(27) = -2.541328 -1.344813 Z(27) = -0.143498 -0.075936 X(28) = 10.665659 5.644024 Y(28) = -2.799030 -1.481183 Z(28) = -0.060506 -0.032019 X(29) = 8.424479 4.458042 Y(29) = -6.538222 -3.459878 Z(29) = 0.103324 0.054677 X(30) = 10.909131 5.772864 Y(30) = -5.384404 -2.849304 Z(30) = 0.070684 0.037404 X(31) = 12.187100 6.449136 Y(31) = -1.411842 -0.747115 Z(31) = -0.112001 -0.059268 X(32) = 12.679718 6.709818 Y(32) = -6.429149 -3.402159 Z(32) = 0.142953 0.075647 X(33) = 8.050240 4.260004 Y(33) = -8.559608 -4.529550 Z(33) = 0.208969 0.110581 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.22466 -0.00387 -0.00043 -2.22509 Y(1) -0.06473 -0.00282 0.00032 -0.06441 Z(1) 0.03069 -0.00020 0.00010 0.03079 X(2) -3.62291 -0.00345 -0.00025 -3.62317 Y(2) 0.03236 0.00115 0.00142 0.03378 Z(2) 0.05010 -0.00062 -0.00125 0.04885 X(3) -3.37917 -0.00221 -0.00004 -3.37922 Y(3) 2.49598 -0.00871 -0.00033 2.49565 Z(3) 0.05024 0.00008 -0.00066 0.04958 X(4) -4.22915 -0.00555 0.00082 -4.22833 Y(4) 1.29443 0.00198 0.00201 1.29643 Z(4) 0.05987 -0.00093 -0.00093 0.05894 X(5) -2.01692 0.00304 0.00018 -2.01674 Y(5) 2.33308 -0.00615 0.00011 2.33319 Z(5) 0.03405 -0.00011 -0.00037 0.03368 X(6) -6.45539 0.00307 -0.00116 -6.45654 Y(6) 1.09932 0.00450 0.00222 1.10154 Z(6) 0.08587 0.00080 -0.00036 0.08551 X(7) -6.45015 0.00384 0.00088 -6.44927 Y(7) 3.78294 -0.00048 0.00164 3.78458 Z(7) 0.08568 -0.00039 0.00165 0.08733 X(8) -1.55068 0.00128 -0.00013 -1.55081 Y(8) -1.24657 -0.00017 -0.00001 -1.24658 Z(8) 0.04392 0.00185 0.00149 0.04541 X(9) -1.46934 -0.00031 -0.00012 -1.46946 Y(9) 1.08332 -0.00341 0.00020 1.08351 Z(9) 0.02695 -0.00115 0.00047 0.02742 X(10) -3.92934 0.00202 0.00060 -3.92874 Y(10) 4.67667 0.01014 0.00214 4.67881 Z(10) 0.04777 0.00199 0.00039 0.04815 X(11) -5.55700 -0.00595 0.00008 -5.55693 Y(11) 3.15546 -0.00463 0.00143 3.15689 Z(11) 0.07561 0.00042 0.00052 0.07613 X(12) -1.30019 0.00541 0.00075 -1.29944 Y(12) 3.15328 0.00562 0.00051 3.15378 Z(12) 0.01938 0.00151 -0.00075 0.01863 X(13) -4.21401 0.00340 -0.00022 -4.21423 Y(13) -0.88665 0.00395 0.00103 -0.88563 Z(13) 0.06701 -0.00151 -0.00332 0.06369 X(14) -5.57170 0.00193 0.00034 -5.57135 Y(14) 1.73681 0.00069 0.00189 1.73870 Z(14) 0.07738 -0.00151 -0.00118 0.07620 X(15) -4.24211 -0.00437 -0.00019 -4.24230 Y(15) 3.63598 -0.00162 0.00115 3.63714 Z(15) 0.05911 -0.00111 -0.00102 0.05808 X(16) -0.43698 0.00007 -0.00014 -0.43713 Y(16) 0.99294 0.00167 0.00012 0.99306 Z(16) -0.01276 -0.00284 -0.00015 -0.01291 X(17) -2.08192 0.00011 -0.00116 -2.08308 Y(17) -2.08273 -0.00035 -0.00061 -2.08334 Z(17) -0.15616 0.00389 0.00473 -0.15143 X(18) -0.52203 0.00051 -0.00009 -0.52212 Y(18) -1.28502 -0.00243 -0.00121 -1.28623 Z(18) -0.05381 -0.00043 0.00039 -0.05343 X(19) 2.01795 -0.01111 -0.00446 2.01349 Y(19) -0.10079 -0.00981 -0.00474 -0.10553 Z(19) -0.10991 0.00035 0.00054 -0.10937 X(20) 3.48893 0.00039 -0.00218 3.48674 Y(20) -0.02328 -0.00573 -0.00181 -0.02509 Z(20) -0.11255 0.00122 0.00145 -0.11111 X(21) 3.50838 -0.00586 0.00011 3.50849 Y(21) -2.44932 0.00032 -0.00094 -2.45026 Z(21) -0.00889 0.00006 0.00063 -0.00827 X(22) 4.21393 0.01150 0.00118 4.21510 Y(22) -1.17485 -0.00075 -0.00016 -1.17500 Z(22) -0.06055 -0.00061 0.00054 -0.06001 X(23) 2.09124 -0.00349 0.00052 2.09176 Y(23) -2.44137 0.01004 -0.00121 -2.44257 Z(23) -0.02607 0.00183 0.00057 -0.02549 X(24) 1.54363 -0.00352 0.00168 1.54531 Y(24) -3.39075 -0.00772 -0.00389 -3.39464 Z(24) 0.00685 0.00025 0.00022 0.00708 X(25) 3.92721 0.00316 -0.00208 3.92513 Y(25) 0.97471 0.00547 0.00174 0.97645 Z(25) -0.14866 -0.00043 0.00124 -0.14742 X(26) 1.34360 0.00136 -0.00198 1.34161 Y(26) 0.94415 -0.00266 -0.00301 0.94114 Z(26) -0.13426 0.00085 -0.00058 -0.13484 X(27) 1.36384 0.00603 0.00108 1.36492 Y(27) -1.34481 0.01122 -0.00080 -1.34562 Z(27) -0.07594 -0.00094 0.00059 -0.07535 X(28) 5.64402 0.00255 0.00021 5.64423 Y(28) -1.48118 0.00380 0.00262 -1.47856 Z(28) -0.03202 -0.00031 0.00001 -0.03201 X(29) 4.45804 0.00312 0.00194 4.45998 Y(29) -3.45988 -0.00208 -0.00031 -3.46019 Z(29) 0.05468 -0.00197 -0.00148 0.05320 X(30) 5.77286 -0.00221 0.00134 5.77420 Y(30) -2.84930 0.01187 0.00257 -2.84674 Z(30) 0.03740 0.00086 -0.00041 0.03700 X(31) 6.44914 -0.00547 -0.00021 6.44892 Y(31) -0.74711 -0.00482 0.00201 -0.74511 Z(31) -0.05927 0.00016 0.00072 -0.05855 X(32) 6.70982 0.00544 0.00312 6.71294 Y(32) -3.40216 -0.00185 0.00261 -3.39955 Z(32) 0.07565 0.00019 -0.00239 0.07325 X(33) 4.26000 0.00051 0.00387 4.26387 Y(33) -4.52955 -0.00573 -0.00094 -4.53049 Z(33) 0.11058 -0.00114 -0.00109 0.10949 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 51 -856.99931894 -1.39e-06 1.44e-03 5.05e-04 o 8.96e-03 2.97e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2250880754 -0.0644104612 0.0307949260 C -3.6231657705 0.0337772216 0.0488542578 C -3.3792171238 2.4956482342 0.0495796497 C -4.2283316171 1.2964344140 0.0589437109 C -2.0167409850 2.3331936467 0.0336788729 H -6.4565435967 1.1015395821 0.0855087091 H -6.4492702408 3.7845804440 0.0873298821 N -1.5508051752 -1.2465795815 0.0454078345 N -1.4694559447 1.0835131880 0.0274205920 H -3.9287406382 4.6788116601 0.0481530086 C -5.5569257204 3.1568888120 0.0761311541 H -1.2994416591 3.1537839118 0.0186259322 H -4.2142278257 -0.8856260338 0.0636906281 C -5.5713526751 1.7387044092 0.0761999223 C -4.2422972824 3.6371352712 0.0580805627 H -0.4371290710 0.9930617606 -0.0129128536 H -2.0830779922 -2.0833360692 -0.1514349137 H -0.5221200957 -1.2862334936 -0.0534263912 C 2.0134888230 -0.1055286664 -0.1093710703 C 3.4867437241 -0.0250867506 -0.1111058108 C 3.5084894964 -2.4502555825 -0.0082668777 C 4.2151032522 -1.1750042916 -0.0600105751 C 2.0917595229 -2.4425733400 -0.0254931600 H 1.5453132055 -3.3946370406 0.0070772428 H 3.9251286936 0.9764518589 -0.1474175148 O 1.3416119641 0.9411430487 -0.1348399327 N 1.3649238834 -1.3456162501 -0.0753471198 C 5.6442322761 -1.4785647664 -0.0320076067 C 4.4599813150 -3.4601879200 0.0531994483 C 5.7742041570 -2.8467366005 0.0369977303 H 6.4489232864 -0.7451059781 -0.0585453756 H 6.7129408794 -3.3995513277 0.0732534231 H 4.2638721818 -4.5304904689 0.1094868709 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.224996353249 -0.064406480807 0.030823923606 C -3.623074048392 0.033781201981 0.048883255320 C -3.379125401739 2.495652214601 0.049608647246 C -4.228239894982 1.296438394394 0.058972708509 C -2.016649262930 2.333197627128 0.033707870450 H -6.456451874641 1.101543562522 0.085537706653 H -6.449178518696 3.784584424398 0.087358879646 N -1.550713453058 -1.246575601084 0.045436832094 N -1.469364222647 1.083517168372 0.027449589520 H -3.928648916124 4.678815640500 0.048182006155 C -5.556833998333 3.156892792354 0.076160151629 H -1.299349936962 3.153787892186 0.018654929724 H -4.214136103598 -0.885622053369 0.063719625678 C -5.571260952997 1.738708389645 0.076228919854 C -4.242205560265 3.637139251619 0.058109560303 H -0.437037348907 0.993065740963 -0.012883856063 H -2.082986270141 -2.083332088764 -0.151405916168 H -0.522028373627 -1.286229513185 -0.053397393622 C 2.013580545140 -0.105524685958 -0.109342072694 C 3.486835446245 -0.025082770201 -0.111076813253 C 3.508581218480 -2.450251602139 -0.008237880141 C 4.215194974309 -1.175000311225 -0.059981577513 C 2.091851245027 -2.442569359571 -0.025464162412 H 1.545404927553 -3.394633060171 0.007106240401 H 3.925220415654 0.976455839300 -0.147388517224 O 1.341703686180 0.941147029117 -0.134810935108 N 1.365015605539 -1.345612269710 -0.075318122269 C 5.644323998212 -1.478560785953 -0.031978609144 C 4.460073037055 -3.460183939594 0.053228445897 C 5.774295879130 -2.846732620090 0.037026727893 H 6.449015008467 -0.745101997664 -0.058516378034 H 6.713032601488 -3.399547347298 0.073282420642 H 4.263963903898 -4.530486488533 0.109515868476 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:09:37 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.224996353249 -0.064406480807 0.030823923606 12.000000000000 C -3.623074048392 0.033781201981 0.048883255320 12.000000000000 C -3.379125401739 2.495652214601 0.049608647246 12.000000000000 C -4.228239894982 1.296438394394 0.058972708509 12.000000000000 C -2.016649262930 2.333197627128 0.033707870450 12.000000000000 H -6.456451874641 1.101543562522 0.085537706653 1.007825032230 H -6.449178518696 3.784584424398 0.087358879646 1.007825032230 N -1.550713453058 -1.246575601084 0.045436832094 14.003074004430 N -1.469364222647 1.083517168372 0.027449589520 14.003074004430 H -3.928648916124 4.678815640500 0.048182006155 1.007825032230 C -5.556833998333 3.156892792354 0.076160151629 12.000000000000 H -1.299349936962 3.153787892186 0.018654929724 1.007825032230 H -4.214136103598 -0.885622053369 0.063719625678 1.007825032230 C -5.571260952997 1.738708389645 0.076228919854 12.000000000000 C -4.242205560265 3.637139251619 0.058109560303 12.000000000000 H -0.437037348907 0.993065740963 -0.012883856063 1.007825032230 H -2.082986270141 -2.083332088764 -0.151405916168 1.007825032230 H -0.522028373627 -1.286229513185 -0.053397393622 1.007825032230 C 2.013580545140 -0.105524685958 -0.109342072694 12.000000000000 C 3.486835446245 -0.025082770201 -0.111076813253 12.000000000000 C 3.508581218480 -2.450251602139 -0.008237880141 12.000000000000 C 4.215194974309 -1.175000311225 -0.059981577513 12.000000000000 C 2.091851245027 -2.442569359571 -0.025464162412 12.000000000000 H 1.545404927553 -3.394633060171 0.007106240401 1.007825032230 H 3.925220415654 0.976455839300 -0.147388517224 1.007825032230 O 1.341703686180 0.941147029117 -0.134810935108 15.994914619570 N 1.365015605539 -1.345612269710 -0.075318122269 14.003074004430 C 5.644323998212 -1.478560785953 -0.031978609144 12.000000000000 C 4.460073037055 -3.460183939594 0.053228445897 12.000000000000 C 5.774295879130 -2.846732620090 0.037026727893 12.000000000000 H 6.449015008467 -0.745101997664 -0.058516378034 1.007825032230 H 6.713032601488 -3.399547347298 0.073282420642 1.007825032230 H 4.263963903898 -4.530486488533 0.109515868476 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04868 B = 0.00391 C = 0.00362 [cm^-1] Rotational constants: A = 1459.43982 B = 117.29894 C = 108.60511 [MHz] Nuclear repulsion = 1324.684907005249670 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682347 Total Blocks = 5008 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.031 GiB; user supplied 45.819 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46918 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3037 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.076 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1924468361E-04. Reciprocal condition number of the overlap matrix is 6.9832868976E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99863691374435 -8.56999e+02 5.64804e-05 @DF-RKS iter 1: -856.99927462878566 -6.37715e-04 2.55159e-05 DIIS @DF-RKS iter 2: -856.99542268684604 3.85194e-03 1.64807e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99823336048348 -2.81067e-03 8.94567e-05 DIIS @DF-RKS iter 4: -856.99932657657871 -1.09322e-03 7.07146e-06 DIIS @DF-RKS iter 5: -856.99932147625964 5.10032e-06 8.64808e-06 DIIS @DF-RKS iter 6: -856.99932785040403 -6.37414e-06 5.05888e-06 DIIS @DF-RKS iter 7: -856.99933110692837 -3.25652e-06 1.95196e-06 DIIS @DF-RKS iter 8: -856.99933161872923 -5.11801e-07 4.26779e-07 DIIS @DF-RKS iter 9: -856.99933164284835 -2.41191e-08 4.01058e-08 DIIS @DF-RKS iter 10: -856.99933164304593 -1.97588e-10 1.68301e-08 DIIS @DF-RKS iter 11: -856.99933164306731 -2.13731e-11 5.90649e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000161509 ; deviation = 1.615e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135648 2A -14.380219 3A -14.341638 4A -14.336677 5A -10.297242 6A -10.274306 7A -10.255510 8A -10.236056 9A -10.221946 10A -10.219003 11A -10.218137 12A -10.210005 13A -10.208975 14A -10.201669 15A -10.186526 16A -10.184318 17A -10.177080 18A -10.170352 19A -10.164374 20A -10.159384 21A -1.047278 22A -0.992056 23A -0.939555 24A -0.904383 25A -0.883402 26A -0.850766 27A -0.787797 28A -0.767576 29A -0.749583 30A -0.739549 31A -0.693798 32A -0.679850 33A -0.644645 34A -0.635634 35A -0.604348 36A -0.590438 37A -0.570698 38A -0.564388 39A -0.541721 40A -0.536829 41A -0.513611 42A -0.498527 43A -0.493469 44A -0.478614 45A -0.473501 46A -0.455646 47A -0.447785 48A -0.440080 49A -0.437375 50A -0.433152 51A -0.431053 52A -0.406987 53A -0.402051 54A -0.387037 55A -0.384298 56A -0.370098 57A -0.367381 58A -0.361614 59A -0.351892 60A -0.334499 61A -0.331578 62A -0.319804 63A -0.296886 64A -0.279065 65A -0.268887 66A -0.250016 67A -0.237759 68A -0.215423 69A -0.153749 Virtual: 70A -0.139631 71A -0.036000 72A -0.026378 73A 0.025130 74A 0.031026 75A 0.056299 76A 0.059282 77A 0.070356 78A 0.079910 79A 0.086905 80A 0.088452 81A 0.097768 82A 0.100878 83A 0.107451 84A 0.117305 85A 0.119072 86A 0.135139 87A 0.145423 88A 0.150732 89A 0.161374 90A 0.167101 91A 0.168738 92A 0.197456 93A 0.204708 94A 0.222069 95A 0.236205 96A 0.248568 97A 0.253089 98A 0.269302 99A 0.281462 100A 0.286905 101A 0.297713 102A 0.306833 103A 0.318448 104A 0.323116 105A 0.348071 106A 0.370974 107A 0.381061 108A 0.386946 109A 0.392506 110A 0.403104 111A 0.413252 112A 0.415045 113A 0.424814 114A 0.431329 115A 0.441618 116A 0.453709 117A 0.460709 118A 0.471246 119A 0.473207 120A 0.478630 121A 0.483236 122A 0.483339 123A 0.489586 124A 0.494709 125A 0.500630 126A 0.504648 127A 0.510101 128A 0.510647 129A 0.512797 130A 0.520776 131A 0.523647 132A 0.539431 133A 0.540735 134A 0.549346 135A 0.551666 136A 0.562930 137A 0.565213 138A 0.583834 139A 0.587607 140A 0.596269 141A 0.597749 142A 0.606891 143A 0.613826 144A 0.618449 145A 0.620218 146A 0.630397 147A 0.643856 148A 0.652251 149A 0.662083 150A 0.677308 151A 0.681481 152A 0.683626 153A 0.693542 154A 0.698435 155A 0.701295 156A 0.704731 157A 0.717444 158A 0.720758 159A 0.724920 160A 0.734827 161A 0.758060 162A 0.771021 163A 0.801747 164A 0.811459 165A 0.814393 166A 0.831840 167A 0.836155 168A 0.847961 169A 0.858214 170A 0.865100 171A 0.877046 172A 0.885639 173A 0.891225 174A 0.898001 175A 0.913262 176A 0.915276 177A 0.922434 178A 0.927642 179A 0.942657 180A 0.957688 181A 0.962945 182A 0.965021 183A 0.989447 184A 0.993661 185A 1.001517 186A 1.009843 187A 1.016769 188A 1.019280 189A 1.029904 190A 1.032178 191A 1.038873 192A 1.040665 193A 1.047939 194A 1.052586 195A 1.060023 196A 1.064906 197A 1.072438 198A 1.102218 199A 1.111035 200A 1.119282 201A 1.129716 202A 1.152553 203A 1.158092 204A 1.171942 205A 1.182071 206A 1.184507 207A 1.191886 208A 1.203900 209A 1.230333 210A 1.243992 211A 1.246701 212A 1.292050 213A 1.299268 214A 1.313986 215A 1.324647 216A 1.346748 217A 1.365258 218A 1.383130 219A 1.392138 220A 1.407604 221A 1.417424 222A 1.423717 223A 1.436921 224A 1.443578 225A 1.451232 226A 1.472151 227A 1.474115 228A 1.494978 229A 1.498302 230A 1.507632 231A 1.514160 232A 1.524543 233A 1.528598 234A 1.538808 235A 1.545931 236A 1.553165 237A 1.558117 238A 1.559853 239A 1.575007 240A 1.589445 241A 1.597697 242A 1.612345 243A 1.614583 244A 1.621845 245A 1.628107 246A 1.634101 247A 1.639016 248A 1.662734 249A 1.672864 250A 1.678881 251A 1.683086 252A 1.687301 253A 1.689192 254A 1.694682 255A 1.701499 256A 1.705506 257A 1.736421 258A 1.739655 259A 1.745957 260A 1.746150 261A 1.777416 262A 1.782036 263A 1.783129 264A 1.795630 265A 1.801569 266A 1.806399 267A 1.818813 268A 1.819099 269A 1.829916 270A 1.848663 271A 1.869928 272A 1.871429 273A 1.878524 274A 1.883455 275A 1.902466 276A 1.906190 277A 1.934125 278A 1.936838 279A 1.960481 280A 1.973520 281A 2.010379 282A 2.025651 283A 2.036867 284A 2.046333 285A 2.057898 286A 2.060797 287A 2.069076 288A 2.081332 289A 2.092376 290A 2.106290 291A 2.120097 292A 2.135561 293A 2.137518 294A 2.147904 295A 2.156816 296A 2.170610 297A 2.176896 298A 2.195076 299A 2.204026 300A 2.221467 301A 2.243479 302A 2.251035 303A 2.256615 304A 2.276799 305A 2.287231 306A 2.328098 307A 2.373094 308A 2.384492 309A 2.397399 310A 2.424121 311A 2.435833 312A 2.441454 313A 2.453572 314A 2.464879 315A 2.466806 316A 2.479317 317A 2.494758 318A 2.505564 319A 2.506565 320A 2.531291 321A 2.546270 322A 2.600747 323A 2.613594 324A 2.623766 325A 2.660763 326A 2.685445 327A 2.707307 328A 2.714092 329A 2.763267 330A 2.807485 331A 2.808384 332A 2.819762 333A 2.875504 334A 2.930350 335A 2.959409 336A 3.000565 337A 3.009981 338A 3.042024 339A 3.215022 340A 3.261437 341A 3.291552 342A 3.347627 343A 3.392663 344A 3.507699 345A 3.551988 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99933164306731 => Energetics <= Nuclear Repulsion Energy = 1324.6849070052496700 One-Electron Energy = -3790.7236344206507965 Two-Electron Energy = 1706.9707557564074705 DFT Exchange-Correlation Energy = -97.9313599840738220 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9993316430673076 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 : 3.8299103 -2.3260266 1.5038837 Dipole Y : -0.0067994 -1.5254516 -1.5322510 Dipole Z : -0.1560171 0.0647624 -0.0912547 Magnitude : 2.1489036 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:12:14 2023 Module time: user time = 155.95 seconds = 2.60 minutes system time = 0.86 seconds = 0.01 minutes total time = 157 seconds = 2.62 minutes Total time: user time = 13179.92 seconds = 219.67 minutes system time = 83.44 seconds = 1.39 minutes total time = 13285 seconds = 221.42 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:12:14 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.224996353249 -0.064406480807 0.030823923606 12.000000000000 C -3.623074048392 0.033781201981 0.048883255320 12.000000000000 C -3.379125401739 2.495652214601 0.049608647246 12.000000000000 C -4.228239894982 1.296438394394 0.058972708509 12.000000000000 C -2.016649262930 2.333197627128 0.033707870450 12.000000000000 H -6.456451874641 1.101543562522 0.085537706653 1.007825032230 H -6.449178518696 3.784584424398 0.087358879646 1.007825032230 N -1.550713453058 -1.246575601084 0.045436832094 14.003074004430 N -1.469364222647 1.083517168372 0.027449589520 14.003074004430 H -3.928648916124 4.678815640500 0.048182006155 1.007825032230 C -5.556833998333 3.156892792354 0.076160151629 12.000000000000 H -1.299349936962 3.153787892186 0.018654929724 1.007825032230 H -4.214136103598 -0.885622053369 0.063719625678 1.007825032230 C -5.571260952997 1.738708389645 0.076228919854 12.000000000000 C -4.242205560265 3.637139251619 0.058109560303 12.000000000000 H -0.437037348907 0.993065740963 -0.012883856063 1.007825032230 H -2.082986270141 -2.083332088764 -0.151405916168 1.007825032230 H -0.522028373627 -1.286229513185 -0.053397393622 1.007825032230 C 2.013580545140 -0.105524685958 -0.109342072694 12.000000000000 C 3.486835446245 -0.025082770201 -0.111076813253 12.000000000000 C 3.508581218480 -2.450251602139 -0.008237880141 12.000000000000 C 4.215194974309 -1.175000311225 -0.059981577513 12.000000000000 C 2.091851245027 -2.442569359571 -0.025464162412 12.000000000000 H 1.545404927553 -3.394633060171 0.007106240401 1.007825032230 H 3.925220415654 0.976455839300 -0.147388517224 1.007825032230 O 1.341703686180 0.941147029117 -0.134810935108 15.994914619570 N 1.365015605539 -1.345612269710 -0.075318122269 14.003074004430 C 5.644323998212 -1.478560785953 -0.031978609144 12.000000000000 C 4.460073037055 -3.460183939594 0.053228445897 12.000000000000 C 5.774295879130 -2.846732620090 0.037026727893 12.000000000000 H 6.449015008467 -0.745101997664 -0.058516378034 1.007825032230 H 6.713032601488 -3.399547347298 0.073282420642 1.007825032230 H 4.263963903898 -4.530486488533 0.109515868476 1.007825032230 Nuclear repulsion = 1324.684907005249670 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682347 Total Blocks = 5008 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000107622952 0.000477378488 0.000009167284 2 0.000384186109 0.000271273044 0.000099676048 3 -0.000105899069 -0.000713880614 0.000050034599 4 0.001669714479 0.000845586860 0.000165081881 5 -0.000499710038 0.000472386147 0.000040520125 6 -0.001033456211 -0.000836974254 -0.000063752790 7 -0.000144582211 -0.000088876028 0.000051353059 8 0.000221348443 0.000093504940 -0.000123029784 9 0.000051322125 0.000395653447 0.000188016270 10 -0.000037848242 -0.000438764133 -0.000216331608 11 0.000464837078 0.000441289798 0.000168708532 12 -0.000312047181 -0.000342294605 -0.000192327629 13 -0.000401856471 -0.000713205901 0.000124202728 14 0.000368752472 0.000603613284 -0.000002990551 15 -0.000350196032 -0.000131420885 -0.000082955196 16 -0.000146674909 -0.000140352489 0.000310421608 17 -0.000219084846 -0.000249382644 -0.000506400445 18 0.000105187657 0.000192348014 0.000008467694 19 -0.002087173930 -0.001424804822 -0.000014940497 20 -0.000689467425 -0.000915898332 0.000001472941 21 -0.000426802499 -0.000191582046 0.000197974548 22 0.000486936122 -0.000406014820 -0.000031348530 23 0.000244560840 0.000070885261 -0.000250675671 24 0.000095121871 -0.000225421753 -0.000006549802 25 0.000664166529 0.001309500477 -0.000030228303 26 0.000485773868 0.000218595722 -0.000113292705 27 0.001645621622 0.001085460189 0.000061132020 28 -0.000324255155 0.000451422705 -0.000079482340 29 -0.000572141541 -0.000194736462 -0.000041576775 30 -0.000245090835 -0.000351616230 0.000100703259 31 0.000386696281 0.000171565287 0.000020269787 32 0.000169982197 -0.000289955448 -0.000063860940 33 -0.000116855963 0.000496937908 0.000210249782 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:13:14 2023 Module time: user time = 59.78 seconds = 1.00 minutes system time = 0.58 seconds = 0.01 minutes total time = 60 seconds = 1.00 minutes Total time: user time = 13239.71 seconds = 220.66 minutes system time = 84.02 seconds = 1.40 minutes total time = 13345 seconds = 222.42 minutes ----------------------------------------- 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 -4.20463374 -0.12171061 0.05824877 6.000000 12.000000 -6.84661768 0.06383722 0.09237596 6.000000 12.000000 -6.38562155 4.71609919 0.09374676 6.000000 12.000000 -7.99021539 2.44991350 0.11144227 6.000000 12.000000 -3.81091480 4.40910451 0.06369864 1.000000 1.007825 -12.20092579 2.08161565 0.16164284 1.000000 1.007825 -12.18718113 7.15182806 0.16508436 7.000000 14.003074 -2.93042373 -2.35568648 0.08586317 7.000000 14.003074 -2.77669596 2.04755070 0.05187221 1.000000 1.007825 -7.42407049 8.84168015 0.09105080 6.000000 12.000000 -10.50089438 5.96566278 0.14392183 1.000000 1.007825 -2.45541552 5.95979537 0.03525271 1.000000 1.007825 -7.96356309 -1.67358313 0.12041264 6.000000 12.000000 -10.52815737 3.28568267 0.14405178 6.000000 12.000000 -8.01660668 6.87319707 0.10981115 1.000000 1.007825 -0.82588090 1.87662227 -0.02434696 1.000000 1.007825 -3.93627357 -3.93692708 -0.28611572 1.000000 1.007825 -0.98649066 -2.43062151 -0.10090645 6.000000 12.000000 3.80511576 -0.19941276 -0.20662657 6.000000 12.000000 6.58916404 -0.04739957 -0.20990476 6.000000 12.000000 6.63025759 -4.63030447 -0.01556734 6.000000 12.000000 7.96556407 -2.22042879 -0.11334875 6.000000 12.000000 3.95302595 -4.61578713 -0.04812029 1.000000 1.007825 2.92039207 -6.41492678 0.01342885 1.000000 1.007825 7.41759157 1.84523411 -0.27852393 8.000000 15.994915 2.53545251 1.77851013 -0.25475575 7.000000 14.003074 2.57950565 -2.54283866 -0.14233062 6.000000 12.000000 10.66622652 -2.79407495 -0.06043081 6.000000 12.000000 8.42831654 -6.53879999 0.10058718 6.000000 12.000000 10.91183778 -5.37954500 0.06997038 1.000000 1.007825 12.18687214 -1.40803871 -0.11057993 1.000000 1.007825 12.68579309 -6.42421344 0.13848370 1.000000 1.007825 8.05772399 -8.56137868 0.20695500 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.204634 -2.224996 Y(1) = -0.121711 -0.064406 Z(1) = 0.058249 0.030824 X(2) = -6.846618 -3.623074 Y(2) = 0.063837 0.033781 Z(2) = 0.092376 0.048883 X(3) = -6.385622 -3.379125 Y(3) = 4.716099 2.495652 Z(3) = 0.093747 0.049609 X(4) = -7.990215 -4.228240 Y(4) = 2.449914 1.296438 Z(4) = 0.111442 0.058973 X(5) = -3.810915 -2.016649 Y(5) = 4.409105 2.333198 Z(5) = 0.063699 0.033708 X(6) = -12.200926 -6.456452 Y(6) = 2.081616 1.101544 Z(6) = 0.161643 0.085538 X(7) = -12.187181 -6.449179 Y(7) = 7.151828 3.784584 Z(7) = 0.165084 0.087359 X(8) = -2.930424 -1.550713 Y(8) = -2.355686 -1.246576 Z(8) = 0.085863 0.045437 X(9) = -2.776696 -1.469364 Y(9) = 2.047551 1.083517 Z(9) = 0.051872 0.027450 X(10) = -7.424070 -3.928649 Y(10) = 8.841680 4.678816 Z(10) = 0.091051 0.048182 X(11) = -10.500894 -5.556834 Y(11) = 5.965663 3.156893 Z(11) = 0.143922 0.076160 X(12) = -2.455416 -1.299350 Y(12) = 5.959795 3.153788 Z(12) = 0.035253 0.018655 X(13) = -7.963563 -4.214136 Y(13) = -1.673583 -0.885622 Z(13) = 0.120413 0.063720 X(14) = -10.528157 -5.571261 Y(14) = 3.285683 1.738708 Z(14) = 0.144052 0.076229 X(15) = -8.016607 -4.242206 Y(15) = 6.873197 3.637139 Z(15) = 0.109811 0.058110 X(16) = -0.825881 -0.437037 Y(16) = 1.876622 0.993066 Z(16) = -0.024347 -0.012884 X(17) = -3.936274 -2.082986 Y(17) = -3.936927 -2.083332 Z(17) = -0.286116 -0.151406 X(18) = -0.986491 -0.522028 Y(18) = -2.430622 -1.286230 Z(18) = -0.100906 -0.053397 X(19) = 3.805116 2.013581 Y(19) = -0.199413 -0.105525 Z(19) = -0.206627 -0.109342 X(20) = 6.589164 3.486835 Y(20) = -0.047400 -0.025083 Z(20) = -0.209905 -0.111077 X(21) = 6.630258 3.508581 Y(21) = -4.630304 -2.450252 Z(21) = -0.015567 -0.008238 X(22) = 7.965564 4.215195 Y(22) = -2.220429 -1.175000 Z(22) = -0.113349 -0.059982 X(23) = 3.953026 2.091851 Y(23) = -4.615787 -2.442569 Z(23) = -0.048120 -0.025464 X(24) = 2.920392 1.545405 Y(24) = -6.414927 -3.394633 Z(24) = 0.013429 0.007106 X(25) = 7.417592 3.925220 Y(25) = 1.845234 0.976456 Z(25) = -0.278524 -0.147389 X(26) = 2.535453 1.341704 Y(26) = 1.778510 0.941147 Z(26) = -0.254756 -0.134811 X(27) = 2.579506 1.365016 Y(27) = -2.542839 -1.345612 Z(27) = -0.142331 -0.075318 X(28) = 10.666227 5.644324 Y(28) = -2.794075 -1.478561 Z(28) = -0.060431 -0.031979 X(29) = 8.428317 4.460073 Y(29) = -6.538800 -3.460184 Z(29) = 0.100587 0.053228 X(30) = 10.911838 5.774296 Y(30) = -5.379545 -2.846733 Z(30) = 0.069970 0.037027 X(31) = 12.186872 6.449015 Y(31) = -1.408039 -0.745102 Z(31) = -0.110580 -0.058516 X(32) = 12.685793 6.713033 Y(32) = -6.424213 -3.399547 Z(32) = 0.138484 0.073282 X(33) = 8.057724 4.263964 Y(33) = -8.561379 -4.530486 Z(33) = 0.206955 0.109516 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.22500 -0.00089 -0.00079 -2.22578 Y(1) -0.06441 -0.00393 -0.00031 -0.06471 Z(1) 0.03082 -0.00008 0.00020 0.03102 X(2) -3.62307 -0.00317 -0.00074 -3.62381 Y(2) 0.03378 -0.00223 0.00135 0.03513 Z(2) 0.04888 -0.00082 -0.00181 0.04707 X(3) -3.37913 0.00087 0.00014 -3.37898 Y(3) 2.49565 0.00588 0.00097 2.49662 Z(3) 0.04961 -0.00041 -0.00089 0.04872 X(4) -4.22824 -0.01376 -0.00130 -4.22954 Y(4) 1.29644 -0.00697 0.00077 1.29720 Z(4) 0.05897 -0.00136 -0.00143 0.05755 X(5) -2.01665 0.00412 0.00072 -2.01593 Y(5) 2.33320 -0.00389 -0.00010 2.33309 Z(5) 0.03371 -0.00033 -0.00050 0.03321 X(6) -6.45645 0.00851 -0.00010 -6.45655 Y(6) 1.10154 0.00690 0.00386 1.10540 Z(6) 0.08554 0.00053 -0.00067 0.08487 X(7) -6.44918 0.00119 0.00104 -6.44813 Y(7) 3.78458 0.00073 0.00249 3.78707 Z(7) 0.08736 -0.00042 0.00235 0.08971 X(8) -1.55071 -0.00182 -0.00036 -1.55107 Y(8) -1.24658 -0.00077 0.00002 -1.24655 Z(8) 0.04544 0.00101 0.00199 0.04742 X(9) -1.46936 -0.00042 -0.00004 -1.46941 Y(9) 1.08352 -0.00326 -0.00064 1.08288 Z(9) 0.02745 -0.00155 0.00053 0.02798 X(10) -3.92865 0.00031 0.00104 -3.92761 Y(10) 4.67882 0.00361 0.00255 4.68136 Z(10) 0.04818 0.00178 0.00074 0.04892 X(11) -5.55683 -0.00383 0.00028 -5.55655 Y(11) 3.15689 -0.00364 0.00099 3.15788 Z(11) 0.07616 -0.00139 0.00043 0.07659 X(12) -1.29935 0.00257 0.00116 -1.29819 Y(12) 3.15379 0.00282 0.00065 3.15444 Z(12) 0.01865 0.00158 -0.00093 0.01772 X(13) -4.21414 0.00331 -0.00003 -4.21416 Y(13) -0.88562 0.00588 0.00208 -0.88354 Z(13) 0.06372 -0.00102 -0.00463 0.05909 X(14) -5.57126 -0.00304 -0.00018 -5.57144 Y(14) 1.73871 -0.00497 0.00175 1.74046 Z(14) 0.07623 0.00002 -0.00133 0.07490 X(15) -4.24221 0.00289 0.00025 -4.24195 Y(15) 3.63714 0.00108 0.00180 3.63894 Z(15) 0.05811 0.00068 -0.00086 0.05725 X(16) -0.43704 0.00121 0.00008 -0.43695 Y(16) 0.99307 0.00116 0.00010 0.99316 Z(16) -0.01288 -0.00256 -0.00023 -0.01311 X(17) -2.08299 0.00180 -0.00122 -2.08420 Y(17) -2.08333 0.00205 -0.00061 -2.08394 Z(17) -0.15141 0.00417 0.00716 -0.14424 X(18) -0.52203 -0.00087 -0.00041 -0.52244 Y(18) -1.28623 -0.00158 -0.00180 -1.28803 Z(18) -0.05340 -0.00007 0.00084 -0.05256 X(19) 2.01358 0.01720 -0.00085 2.01273 Y(19) -0.10552 0.01174 -0.00225 -0.10778 Z(19) -0.10934 0.00012 0.00055 -0.10879 X(20) 3.48684 0.00568 -0.00139 3.48544 Y(20) -0.02508 0.00755 -0.00034 -0.02542 Z(20) -0.11108 -0.00001 0.00174 -0.10934 X(21) 3.50858 0.00352 0.00142 3.51000 Y(21) -2.45025 0.00158 -0.00058 -2.45083 Z(21) -0.00824 -0.00163 0.00044 -0.00780 X(22) 4.21519 -0.00401 0.00032 4.21552 Y(22) -1.17500 0.00335 0.00079 -1.17421 Z(22) -0.05998 0.00026 0.00095 -0.05903 X(23) 2.09185 -0.00201 0.00051 2.09236 Y(23) -2.44257 -0.00058 -0.00218 -2.44475 Z(23) -0.02546 0.00207 0.00100 -0.02446 X(24) 1.54540 -0.00078 0.00249 1.54789 Y(24) -3.39463 0.00186 -0.00384 -3.39847 Z(24) 0.00711 0.00005 0.00015 0.00725 X(25) 3.92522 -0.00547 -0.00388 3.92134 Y(25) 0.97646 -0.01079 -0.00046 0.97599 Z(25) -0.14739 0.00025 0.00167 -0.14572 X(26) 1.34170 -0.00400 -0.00332 1.33839 Y(26) 0.94115 -0.00180 -0.00406 0.93708 Z(26) -0.13481 0.00093 -0.00099 -0.13580 X(27) 1.36502 -0.01356 -0.00181 1.36321 Y(27) -1.34561 -0.00894 -0.00375 -1.34936 Z(27) -0.07532 -0.00050 0.00077 -0.07455 X(28) 5.64432 0.00267 0.00053 5.64485 Y(28) -1.47856 -0.00372 0.00220 -1.47636 Z(28) -0.03198 0.00065 0.00033 -0.03165 X(29) 4.46007 0.00471 0.00330 4.46337 Y(29) -3.46018 0.00160 -0.00012 -3.46030 Z(29) 0.05323 0.00034 -0.00149 0.05174 X(30) 5.77430 0.00202 0.00254 5.77684 Y(30) -2.84673 0.00290 0.00285 -2.84389 Z(30) 0.03703 -0.00083 -0.00085 0.03618 X(31) 6.44902 -0.00319 -0.00029 6.44873 Y(31) -0.74510 -0.00141 0.00225 -0.74285 Z(31) -0.05852 -0.00017 0.00111 -0.05741 X(32) 6.71303 -0.00140 0.00301 6.71604 Y(32) -3.39955 0.00239 0.00361 -3.39594 Z(32) 0.07328 0.00053 -0.00310 0.07018 X(33) 4.26396 0.00096 0.00478 4.26874 Y(33) -4.53049 -0.00409 -0.00134 -4.53183 Z(33) 0.10952 -0.00173 -0.00154 0.10798 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 52 -856.99933164 -1.27e-05 2.09e-03 5.15e-04 o 1.35e-02 3.58e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2257839124 -0.0647142946 0.0310245991 C -3.6238107189 0.0351317145 0.0470724955 C -3.3789846080 2.4966226925 0.0487235577 C -4.2295350104 1.2972039652 0.0575475425 C -2.0159299408 2.3330929612 0.0332074816 H -6.4565504510 1.1054015876 0.0848684628 H -6.4481342405 3.7870719121 0.0897087687 N -1.5510708284 -1.2465516636 0.0474248855 N -1.4694069511 1.0828751871 0.0279829896 H -3.9276099596 4.6813647682 0.0489182517 C -5.5565538324 3.1578825011 0.0765877409 H -1.2981939249 3.1544399707 0.0177208280 H -4.2141640695 -0.8835416454 0.0590872985 C -5.5714424618 1.7404597003 0.0748965326 C -4.2419507044 3.6389397946 0.0572532782 H -0.4369541168 0.9931629668 -0.0131142669 H -2.0842035242 -2.0839421125 -0.1442422481 H -0.5224391779 -1.2880257213 -0.0525613620 C 2.0127305837 -0.1077760083 -0.1087901430 C 3.4854448006 -0.0254249896 -0.1093402117 C 3.5100032816 -2.4508274814 -0.0077955196 C 4.2155151129 -1.1742066626 -0.0590328087 C 2.0923623359 -2.4447505452 -0.0244606610 H 1.5478937911 -3.3984699797 0.0072538248 H 3.9213408571 0.9759930329 -0.1457217851 O 1.3383869716 0.9370838980 -0.1358014093 N 1.3632098907 -1.3493611728 -0.0745529195 C 5.6448543161 -1.4763606563 -0.0316511113 C 4.4633718095 -3.4603013424 0.0517430108 C 5.7768389165 -2.8438864474 0.0361810961 H 6.4487286254 -0.7428502417 -0.0574074085 H 6.7160401171 -3.3959399332 0.0701789153 H 4.2687445568 -4.5318274871 0.1079803489 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.225712265985 -0.064617459432 0.031058498464 C -3.623739072507 0.035228549666 0.047106394854 C -3.378912961616 2.496719527626 0.048757457076 C -4.229463363952 1.297300800396 0.057581441872 C -2.015858294405 2.333189796356 0.033241380924 H -6.456478804616 1.105498422762 0.084902362180 H -6.448062594048 3.787168747294 0.089742668025 N -1.550999181954 -1.246454828439 0.047458784817 N -1.469335304744 1.082972022284 0.028016888970 H -3.927538313216 4.681461603395 0.048952151076 C -5.556482185993 3.157979336306 0.076621640227 H -1.298122278536 3.154536805873 0.017754727317 H -4.214092423084 -0.883444810212 0.059121197839 C -5.571370815387 1.740556535415 0.074930431901 C -4.241879058045 3.639036629798 0.057287177583 H -0.436882470367 0.993259801982 -0.013080367533 H -2.084131877815 -2.083845277324 -0.144208348796 H -0.522367531487 -1.287928886121 -0.052527462688 C 2.012802230077 -0.107679173091 -0.108756243675 C 3.485516446999 -0.025328154484 -0.109306312406 C 3.510074927968 -2.450730646206 -0.007761620286 C 4.215586759255 -1.174109827396 -0.058998909374 C 2.092433982319 -2.444653709998 -0.024426761670 H 1.547965437495 -3.398373144496 0.007287724177 H 3.921412503465 0.976089868032 -0.145687885730 O 1.338458618005 0.937180733160 -0.135767509956 N 1.363281537078 -1.349264337618 -0.074519020172 C 5.644925962530 -1.476263821178 -0.031617211981 C 4.463443455874 -3.460204507260 0.051776910104 C 5.776910562941 -2.843789612266 0.036214995405 H 6.448800271839 -0.742753406578 -0.057373509131 H 6.716111763483 -3.395843098048 0.070212814680 H 4.268816203197 -4.531730651916 0.108014248247 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:13:14 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.225712265985 -0.064617459432 0.031058498464 12.000000000000 C -3.623739072507 0.035228549666 0.047106394854 12.000000000000 C -3.378912961616 2.496719527626 0.048757457076 12.000000000000 C -4.229463363952 1.297300800396 0.057581441872 12.000000000000 C -2.015858294405 2.333189796356 0.033241380924 12.000000000000 H -6.456478804616 1.105498422762 0.084902362180 1.007825032230 H -6.448062594048 3.787168747294 0.089742668025 1.007825032230 N -1.550999181954 -1.246454828439 0.047458784817 14.003074004430 N -1.469335304744 1.082972022284 0.028016888970 14.003074004430 H -3.927538313216 4.681461603395 0.048952151076 1.007825032230 C -5.556482185993 3.157979336306 0.076621640227 12.000000000000 H -1.298122278536 3.154536805873 0.017754727317 1.007825032230 H -4.214092423084 -0.883444810212 0.059121197839 1.007825032230 C -5.571370815387 1.740556535415 0.074930431901 12.000000000000 C -4.241879058045 3.639036629798 0.057287177583 12.000000000000 H -0.436882470367 0.993259801982 -0.013080367533 1.007825032230 H -2.084131877815 -2.083845277324 -0.144208348796 1.007825032230 H -0.522367531487 -1.287928886121 -0.052527462688 1.007825032230 C 2.012802230077 -0.107679173091 -0.108756243675 12.000000000000 C 3.485516446999 -0.025328154484 -0.109306312406 12.000000000000 C 3.510074927968 -2.450730646206 -0.007761620286 12.000000000000 C 4.215586759255 -1.174109827396 -0.058998909374 12.000000000000 C 2.092433982319 -2.444653709998 -0.024426761670 12.000000000000 H 1.547965437495 -3.398373144496 0.007287724177 1.007825032230 H 3.921412503465 0.976089868032 -0.145687885730 1.007825032230 O 1.338458618005 0.937180733160 -0.135767509956 15.994914619570 N 1.363281537078 -1.349264337618 -0.074519020172 14.003074004430 C 5.644925962530 -1.476263821178 -0.031617211981 12.000000000000 C 4.463443455874 -3.460204507260 0.051776910104 12.000000000000 C 5.776910562941 -2.843789612266 0.036214995405 12.000000000000 H 6.448800271839 -0.742753406578 -0.057373509131 1.007825032230 H 6.716111763483 -3.395843098048 0.070212814680 1.007825032230 H 4.268816203197 -4.531730651916 0.108014248247 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04870 B = 0.00391 C = 0.00362 [cm^-1] Rotational constants: A = 1459.87737 B = 117.26618 C = 108.57895 [MHz] Nuclear repulsion = 1324.561725950604568 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682340 Total Blocks = 5008 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.031 GiB; user supplied 45.819 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46918 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.2953 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.075 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1896393767E-04. Reciprocal condition number of the overlap matrix is 6.9796239160E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99716984490203 -8.56997e+02 3.24242e-05 @DF-RKS iter 1: -856.99932349184144 -2.15365e-03 1.80998e-05 DIIS @DF-RKS iter 2: -856.99597784368530 3.34565e-03 1.50638e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99912755817763 -3.14971e-03 4.21504e-05 DIIS @DF-RKS iter 4: -856.99935475159236 -2.27193e-04 6.02222e-06 DIIS @DF-RKS iter 5: -856.99935740817887 -2.65659e-06 4.12282e-06 DIIS @DF-RKS iter 6: -856.99935893403574 -1.52586e-06 2.19234e-06 DIIS @DF-RKS iter 7: -856.99935950070869 -5.66673e-07 8.85427e-07 DIIS @DF-RKS iter 8: -856.99935960273922 -1.02031e-07 2.10745e-07 DIIS @DF-RKS iter 9: -856.99935960854805 -5.80883e-09 2.93839e-08 DIIS @DF-RKS iter 10: -856.99935960859295 -4.49063e-11 1.66257e-08 DIIS @DF-RKS iter 11: -856.99935960861569 -2.27374e-11 9.74362e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000159447 ; deviation = 1.594e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135786 2A -14.380060 3A -14.341659 4A -14.336888 5A -10.297403 6A -10.274331 7A -10.255574 8A -10.236100 9A -10.222135 10A -10.219030 11A -10.218276 12A -10.210024 13A -10.208862 14A -10.201895 15A -10.186407 16A -10.184318 17A -10.177146 18A -10.170317 19A -10.164503 20A -10.159191 21A -1.047470 22A -0.991890 23A -0.939325 24A -0.904284 25A -0.883269 26A -0.850677 27A -0.787929 28A -0.767553 29A -0.749391 30A -0.739363 31A -0.693676 32A -0.679899 33A -0.644547 34A -0.635487 35A -0.604443 36A -0.590453 37A -0.570683 38A -0.564278 39A -0.541710 40A -0.536746 41A -0.513573 42A -0.498453 43A -0.493363 44A -0.478685 45A -0.473607 46A -0.455486 47A -0.447886 48A -0.440016 49A -0.437348 50A -0.433115 51A -0.430938 52A -0.407073 53A -0.402007 54A -0.386993 55A -0.384387 56A -0.369889 57A -0.367321 58A -0.361786 59A -0.351821 60A -0.334579 61A -0.331376 62A -0.319748 63A -0.297128 64A -0.279126 65A -0.269029 66A -0.250007 67A -0.237751 68A -0.215332 69A -0.153762 Virtual: 70A -0.139633 71A -0.035975 72A -0.026311 73A 0.024882 74A 0.031057 75A 0.056339 76A 0.059259 77A 0.070309 78A 0.079917 79A 0.086961 80A 0.088397 81A 0.097894 82A 0.100908 83A 0.107474 84A 0.117373 85A 0.119042 86A 0.135141 87A 0.145535 88A 0.150459 89A 0.161296 90A 0.167070 91A 0.168568 92A 0.197539 93A 0.204482 94A 0.221967 95A 0.235915 96A 0.248490 97A 0.253040 98A 0.269308 99A 0.281560 100A 0.286693 101A 0.297672 102A 0.306774 103A 0.318265 104A 0.323117 105A 0.347876 106A 0.370904 107A 0.380752 108A 0.386966 109A 0.392526 110A 0.402953 111A 0.413252 112A 0.415170 113A 0.424856 114A 0.431361 115A 0.441609 116A 0.453772 117A 0.460540 118A 0.471191 119A 0.473211 120A 0.478671 121A 0.483207 122A 0.483319 123A 0.489458 124A 0.494664 125A 0.500648 126A 0.504686 127A 0.510005 128A 0.510615 129A 0.512749 130A 0.520600 131A 0.523587 132A 0.539439 133A 0.540619 134A 0.549270 135A 0.551654 136A 0.562975 137A 0.565205 138A 0.583700 139A 0.587595 140A 0.596252 141A 0.597707 142A 0.606829 143A 0.613828 144A 0.618570 145A 0.620080 146A 0.630230 147A 0.643885 148A 0.652218 149A 0.661977 150A 0.676991 151A 0.681414 152A 0.683705 153A 0.693677 154A 0.698399 155A 0.701354 156A 0.704653 157A 0.717397 158A 0.721013 159A 0.725048 160A 0.734837 161A 0.757887 162A 0.770980 163A 0.801922 164A 0.811496 165A 0.814401 166A 0.831799 167A 0.835943 168A 0.847845 169A 0.858052 170A 0.865204 171A 0.876989 172A 0.885721 173A 0.891007 174A 0.898123 175A 0.913020 176A 0.915526 177A 0.922331 178A 0.927502 179A 0.942625 180A 0.957644 181A 0.962916 182A 0.964874 183A 0.989390 184A 0.993639 185A 1.001437 186A 1.009744 187A 1.016671 188A 1.019239 189A 1.029977 190A 1.032389 191A 1.038788 192A 1.040497 193A 1.047838 194A 1.052509 195A 1.060081 196A 1.064848 197A 1.072621 198A 1.101926 199A 1.111075 200A 1.119353 201A 1.129567 202A 1.152625 203A 1.158098 204A 1.172017 205A 1.181925 206A 1.184319 207A 1.191760 208A 1.203799 209A 1.230287 210A 1.244139 211A 1.246385 212A 1.292085 213A 1.299423 214A 1.313858 215A 1.324657 216A 1.346940 217A 1.365220 218A 1.383197 219A 1.391968 220A 1.407883 221A 1.417306 222A 1.423580 223A 1.436845 224A 1.443468 225A 1.451595 226A 1.472026 227A 1.473984 228A 1.494950 229A 1.498291 230A 1.507763 231A 1.514230 232A 1.524576 233A 1.528699 234A 1.538847 235A 1.545691 236A 1.553131 237A 1.557966 238A 1.559821 239A 1.575059 240A 1.589329 241A 1.597575 242A 1.612286 243A 1.614493 244A 1.621630 245A 1.628272 246A 1.634024 247A 1.639063 248A 1.662669 249A 1.672788 250A 1.678468 251A 1.682912 252A 1.687136 253A 1.689080 254A 1.694470 255A 1.701238 256A 1.705415 257A 1.736287 258A 1.739309 259A 1.745706 260A 1.745960 261A 1.777535 262A 1.782108 263A 1.782956 264A 1.795892 265A 1.801324 266A 1.806182 267A 1.818702 268A 1.819224 269A 1.829496 270A 1.848441 271A 1.869776 272A 1.871491 273A 1.878782 274A 1.883540 275A 1.902309 276A 1.906267 277A 1.933905 278A 1.936894 279A 1.960633 280A 1.973718 281A 2.010388 282A 2.025522 283A 2.036982 284A 2.045828 285A 2.057272 286A 2.060654 287A 2.068817 288A 2.080826 289A 2.093109 290A 2.106101 291A 2.120118 292A 2.135221 293A 2.137245 294A 2.147902 295A 2.156736 296A 2.170629 297A 2.177010 298A 2.195208 299A 2.204573 300A 2.221886 301A 2.243561 302A 2.250631 303A 2.256753 304A 2.276472 305A 2.287197 306A 2.328115 307A 2.372904 308A 2.383923 309A 2.397188 310A 2.423367 311A 2.435513 312A 2.441099 313A 2.453406 314A 2.464452 315A 2.466790 316A 2.479664 317A 2.494458 318A 2.505482 319A 2.506388 320A 2.531574 321A 2.546354 322A 2.600498 323A 2.613880 324A 2.623534 325A 2.660561 326A 2.685496 327A 2.707416 328A 2.713856 329A 2.763895 330A 2.806453 331A 2.806831 332A 2.819530 333A 2.875528 334A 2.930002 335A 2.958787 336A 3.000131 337A 3.010194 338A 3.041777 339A 3.214422 340A 3.261361 341A 3.291070 342A 3.347208 343A 3.392069 344A 3.507587 345A 3.552243 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99935960861569 => Energetics <= Nuclear Repulsion Energy = 1324.5617259506045684 One-Electron Energy = -3790.4796747856557886 Two-Electron Energy = 1706.8483745117855506 DFT Exchange-Correlation Energy = -97.9297852853501638 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9993596086155776 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 : 3.8251016 -2.3179644 1.5071372 Dipole Y : -0.0152138 -1.5153385 -1.5305523 Dipole Z : -0.1560464 0.0678836 -0.0881628 Magnitude : 2.1498431 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:15:53 2023 Module time: user time = 157.22 seconds = 2.62 minutes system time = 0.84 seconds = 0.01 minutes total time = 159 seconds = 2.65 minutes Total time: user time = 13397.18 seconds = 223.29 minutes system time = 84.86 seconds = 1.41 minutes total time = 13504 seconds = 225.07 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:15:53 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.225712265985 -0.064617459432 0.031058498464 12.000000000000 C -3.623739072507 0.035228549666 0.047106394854 12.000000000000 C -3.378912961616 2.496719527626 0.048757457076 12.000000000000 C -4.229463363952 1.297300800396 0.057581441872 12.000000000000 C -2.015858294405 2.333189796356 0.033241380924 12.000000000000 H -6.456478804616 1.105498422762 0.084902362180 1.007825032230 H -6.448062594048 3.787168747294 0.089742668025 1.007825032230 N -1.550999181954 -1.246454828439 0.047458784817 14.003074004430 N -1.469335304744 1.082972022284 0.028016888970 14.003074004430 H -3.927538313216 4.681461603395 0.048952151076 1.007825032230 C -5.556482185993 3.157979336306 0.076621640227 12.000000000000 H -1.298122278536 3.154536805873 0.017754727317 1.007825032230 H -4.214092423084 -0.883444810212 0.059121197839 1.007825032230 C -5.571370815387 1.740556535415 0.074930431901 12.000000000000 C -4.241879058045 3.639036629798 0.057287177583 12.000000000000 H -0.436882470367 0.993259801982 -0.013080367533 1.007825032230 H -2.084131877815 -2.083845277324 -0.144208348796 1.007825032230 H -0.522367531487 -1.287928886121 -0.052527462688 1.007825032230 C 2.012802230077 -0.107679173091 -0.108756243675 12.000000000000 C 3.485516446999 -0.025328154484 -0.109306312406 12.000000000000 C 3.510074927968 -2.450730646206 -0.007761620286 12.000000000000 C 4.215586759255 -1.174109827396 -0.058998909374 12.000000000000 C 2.092433982319 -2.444653709998 -0.024426761670 12.000000000000 H 1.547965437495 -3.398373144496 0.007287724177 1.007825032230 H 3.921412503465 0.976089868032 -0.145687885730 1.007825032230 O 1.338458618005 0.937180733160 -0.135767509956 15.994914619570 N 1.363281537078 -1.349264337618 -0.074519020172 14.003074004430 C 5.644925962530 -1.476263821178 -0.031617211981 12.000000000000 C 4.463443455874 -3.460204507260 0.051776910104 12.000000000000 C 5.776910562941 -2.843789612266 0.036214995405 12.000000000000 H 6.448800271839 -0.742753406578 -0.057373509131 1.007825032230 H 6.716111763483 -3.395843098048 0.070212814680 1.007825032230 H 4.268816203197 -4.531730651916 0.108014248247 1.007825032230 Nuclear repulsion = 1324.561725950604568 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682340 Total Blocks = 5008 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000310564337 -0.000036349155 0.000022200481 2 0.000100589460 0.000396426669 0.000135114013 3 -0.000220853127 -0.000648482101 0.000093999014 4 0.000508633130 0.000209160506 0.000197398491 5 -0.000078704766 0.000130031556 0.000069348581 6 -0.000348422851 -0.000249797493 -0.000049467944 7 -0.000176865223 0.000136329126 0.000087838939 8 0.000545000619 0.000300168756 -0.000061885058 9 0.000121718863 -0.000104722963 0.000240927013 10 0.000210107397 0.000183966411 -0.000193835334 11 0.000416764985 -0.000581678290 0.000301835121 12 0.000011788624 0.000171381320 -0.000206081911 13 0.000045401967 -0.000110578319 0.000031478598 14 0.000313782616 0.000422527683 -0.000119313709 15 -0.000797404587 0.000013651934 -0.000263464489 16 -0.000041601094 0.000116188951 0.000254078701 17 -0.000216389918 -0.000208785954 -0.000475510215 18 0.000179306956 0.000031729094 -0.000049340235 19 -0.000988986417 -0.000689501999 -0.000048292788 20 -0.000357449330 -0.000353518974 0.000058444381 21 -0.000566372409 0.000045046214 0.000241169388 22 0.000734521522 0.000149093976 -0.000126092420 23 -0.000017263163 0.000482277422 -0.000118048803 24 -0.000000680453 -0.000473180072 -0.000051090064 25 0.000323584207 0.000644638295 -0.000026105874 26 0.000130466356 -0.000094296579 -0.000121642458 27 0.000463875043 0.000564245567 0.000030793650 28 -0.000139759763 0.000370647626 -0.000120243728 29 -0.000029326169 -0.000530345777 -0.000214894989 30 0.000057174304 0.000302303707 0.000253543070 31 0.000128137640 -0.000159736853 0.000055575316 32 0.000087109258 -0.000336524885 -0.000130586878 33 -0.000243193230 -0.000154487589 0.000290789337 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:16:54 2023 Module time: user time = 60.97 seconds = 1.02 minutes system time = 0.53 seconds = 0.01 minutes total time = 61 seconds = 1.02 minutes Total time: user time = 13458.15 seconds = 224.30 minutes system time = 85.39 seconds = 1.42 minutes total time = 13565 seconds = 226.08 minutes ----------------------------------------- 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 -4.20598662 -0.12210930 0.05869206 6.000000 12.000000 -6.84787440 0.06657231 0.08901819 6.000000 12.000000 -6.38522010 4.71811612 0.09213824 6.000000 12.000000 -7.99252742 2.45154322 0.10881316 6.000000 12.000000 -3.80942008 4.40908971 0.06281711 1.000000 1.007825 -12.20097668 2.08908925 0.16044221 1.000000 1.007825 -12.18507234 7.15671172 0.16958906 7.000000 14.003074 -2.93096367 -2.35545825 0.08968411 7.000000 14.003074 -2.77664131 2.04652052 0.05294425 1.000000 1.007825 -7.42197176 8.84668030 0.09250616 6.000000 12.000000 -10.50022955 5.96771606 0.14479392 1.000000 1.007825 -2.45309558 5.96121062 0.03355157 1.000000 1.007825 -7.96348055 -1.66946874 0.11172287 6.000000 12.000000 -10.52836498 3.28917516 0.14159799 6.000000 12.000000 -8.01598968 6.87678259 0.10825708 1.000000 1.007825 -0.82558822 1.87698900 -0.02471831 1.000000 1.007825 -3.93843846 -3.93789686 -0.27251428 1.000000 1.007825 -0.98713157 -2.43383286 -0.09926252 6.000000 12.000000 3.80364496 -0.20348415 -0.20551951 6.000000 12.000000 6.58667149 -0.04786328 -0.20655899 6.000000 12.000000 6.63308029 -4.63120973 -0.01466734 6.000000 12.000000 7.96630443 -2.21874601 -0.11149178 6.000000 12.000000 3.95412716 -4.61972598 -0.04615989 1.000000 1.007825 2.92523073 -6.42199452 0.01377180 1.000000 1.007825 7.41039566 1.84454252 -0.27531020 8.000000 15.994915 2.52932022 1.77101492 -0.25656341 7.000000 14.003074 2.57622874 -2.54974007 -0.14082054 6.000000 12.000000 10.66736407 -2.78973431 -0.05974787 6.000000 12.000000 8.43468571 -6.53883886 0.09784418 6.000000 12.000000 10.91677882 -5.37398353 0.06843642 1.000000 1.007825 12.18646635 -1.40360052 -0.10842022 1.000000 1.007825 12.69161186 -6.41721342 0.13268299 1.000000 1.007825 8.06689350 -8.56372981 0.20411735 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.205987 -2.225712 Y(1) = -0.122109 -0.064617 Z(1) = 0.058692 0.031058 X(2) = -6.847874 -3.623739 Y(2) = 0.066572 0.035229 Z(2) = 0.089018 0.047106 X(3) = -6.385220 -3.378913 Y(3) = 4.718116 2.496720 Z(3) = 0.092138 0.048757 X(4) = -7.992527 -4.229463 Y(4) = 2.451543 1.297301 Z(4) = 0.108813 0.057581 X(5) = -3.809420 -2.015858 Y(5) = 4.409090 2.333190 Z(5) = 0.062817 0.033241 X(6) = -12.200977 -6.456479 Y(6) = 2.089089 1.105498 Z(6) = 0.160442 0.084902 X(7) = -12.185072 -6.448063 Y(7) = 7.156712 3.787169 Z(7) = 0.169589 0.089743 X(8) = -2.930964 -1.550999 Y(8) = -2.355458 -1.246455 Z(8) = 0.089684 0.047459 X(9) = -2.776641 -1.469335 Y(9) = 2.046521 1.082972 Z(9) = 0.052944 0.028017 X(10) = -7.421972 -3.927538 Y(10) = 8.846680 4.681462 Z(10) = 0.092506 0.048952 X(11) = -10.500230 -5.556482 Y(11) = 5.967716 3.157979 Z(11) = 0.144794 0.076622 X(12) = -2.453096 -1.298122 Y(12) = 5.961211 3.154537 Z(12) = 0.033552 0.017755 X(13) = -7.963481 -4.214092 Y(13) = -1.669469 -0.883445 Z(13) = 0.111723 0.059121 X(14) = -10.528365 -5.571371 Y(14) = 3.289175 1.740557 Z(14) = 0.141598 0.074930 X(15) = -8.015990 -4.241879 Y(15) = 6.876783 3.639037 Z(15) = 0.108257 0.057287 X(16) = -0.825588 -0.436882 Y(16) = 1.876989 0.993260 Z(16) = -0.024718 -0.013080 X(17) = -3.938438 -2.084132 Y(17) = -3.937897 -2.083845 Z(17) = -0.272514 -0.144208 X(18) = -0.987132 -0.522368 Y(18) = -2.433833 -1.287929 Z(18) = -0.099263 -0.052527 X(19) = 3.803645 2.012802 Y(19) = -0.203484 -0.107679 Z(19) = -0.205520 -0.108756 X(20) = 6.586671 3.485516 Y(20) = -0.047863 -0.025328 Z(20) = -0.206559 -0.109306 X(21) = 6.633080 3.510075 Y(21) = -4.631210 -2.450731 Z(21) = -0.014667 -0.007762 X(22) = 7.966304 4.215587 Y(22) = -2.218746 -1.174110 Z(22) = -0.111492 -0.058999 X(23) = 3.954127 2.092434 Y(23) = -4.619726 -2.444654 Z(23) = -0.046160 -0.024427 X(24) = 2.925231 1.547965 Y(24) = -6.421995 -3.398373 Z(24) = 0.013772 0.007288 X(25) = 7.410396 3.921413 Y(25) = 1.844543 0.976090 Z(25) = -0.275310 -0.145688 X(26) = 2.529320 1.338459 Y(26) = 1.771015 0.937181 Z(26) = -0.256563 -0.135768 X(27) = 2.576229 1.363282 Y(27) = -2.549740 -1.349264 Z(27) = -0.140821 -0.074519 X(28) = 10.667364 5.644926 Y(28) = -2.789734 -1.476264 Z(28) = -0.059748 -0.031617 X(29) = 8.434686 4.463443 Y(29) = -6.538839 -3.460205 Z(29) = 0.097844 0.051777 X(30) = 10.916779 5.776911 Y(30) = -5.373984 -2.843790 Z(30) = 0.068436 0.036215 X(31) = 12.186466 6.448800 Y(31) = -1.403601 -0.742753 Z(31) = -0.108420 -0.057374 X(32) = 12.691612 6.716112 Y(32) = -6.417213 -3.395843 Z(32) = 0.132683 0.070213 X(33) = 8.066894 4.268816 Y(33) = -8.563730 -4.531731 Z(33) = 0.204117 0.108014 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.22571 0.00256 -0.00102 -2.22673 Y(1) -0.06462 0.00030 -0.00051 -0.06513 Z(1) 0.03106 -0.00018 0.00035 0.03141 X(2) -3.62374 -0.00083 -0.00116 -3.62490 Y(2) 0.03523 -0.00327 0.00076 0.03599 Z(2) 0.04711 -0.00111 -0.00425 0.04286 X(3) -3.37891 0.00182 0.00063 -3.37828 Y(3) 2.49672 0.00534 0.00074 2.49746 Z(3) 0.04876 -0.00077 -0.00158 0.04717 X(4) -4.22946 -0.00419 -0.00149 -4.23096 Y(4) 1.29730 -0.00172 0.00084 1.29814 Z(4) 0.05758 -0.00163 -0.00356 0.05402 X(5) -2.01586 0.00065 0.00063 -2.01523 Y(5) 2.33319 -0.00107 -0.00072 2.33247 Z(5) 0.03324 -0.00057 -0.00094 0.03230 X(6) -6.45648 0.00287 -0.00126 -6.45773 Y(6) 1.10550 0.00206 0.00552 1.11101 Z(6) 0.08490 0.00041 -0.00184 0.08306 X(7) -6.44806 0.00146 0.00175 -6.44632 Y(7) 3.78717 -0.00112 0.00384 3.79101 Z(7) 0.08974 -0.00072 0.00444 0.09419 X(8) -1.55100 -0.00449 -0.00141 -1.55241 Y(8) -1.24645 -0.00247 -0.00065 -1.24711 Z(8) 0.04746 0.00051 0.00418 0.05164 X(9) -1.46934 -0.00100 -0.00016 -1.46949 Y(9) 1.08297 0.00086 -0.00099 1.08198 Z(9) 0.02802 -0.00198 -0.00011 0.02791 X(10) -3.92754 -0.00173 0.00144 -3.92610 Y(10) 4.68146 -0.00152 0.00253 4.68400 Z(10) 0.04895 0.00160 0.00322 0.05218 X(11) -5.55648 -0.00343 0.00165 -5.55483 Y(11) 3.15798 0.00479 0.00339 3.16137 Z(11) 0.07662 -0.00249 -0.00035 0.07628 X(12) -1.29812 -0.00010 0.00168 -1.29644 Y(12) 3.15454 -0.00141 -0.00145 3.15309 Z(12) 0.01775 0.00170 -0.00055 0.01721 X(13) -4.21409 -0.00037 -0.00161 -4.21571 Y(13) -0.88344 0.00091 0.00162 -0.88183 Z(13) 0.05912 -0.00026 -0.00910 0.05002 X(14) -5.57137 -0.00259 -0.00051 -5.57188 Y(14) 1.74056 -0.00348 0.00331 1.74387 Z(14) 0.07493 0.00098 -0.00177 0.07316 X(15) -4.24188 0.00657 0.00242 -4.23946 Y(15) 3.63904 -0.00011 0.00186 3.64089 Z(15) 0.05729 0.00217 0.00098 0.05827 X(16) -0.43688 0.00034 -0.00014 -0.43702 Y(16) 0.99326 -0.00096 -0.00157 0.99169 Z(16) -0.01308 -0.00209 -0.00165 -0.01473 X(17) -2.08413 0.00178 -0.00178 -2.08591 Y(17) -2.08385 0.00172 -0.00310 -2.08695 Z(17) -0.14421 0.00392 0.01710 -0.12710 X(18) -0.52237 -0.00148 -0.00194 -0.52431 Y(18) -1.28793 -0.00026 -0.00356 -1.29149 Z(18) -0.05253 0.00041 0.00370 -0.04883 X(19) 2.01280 0.00815 -0.00090 2.01190 Y(19) -0.10768 0.00568 -0.00197 -0.10965 Z(19) -0.10876 0.00040 0.00076 -0.10800 X(20) 3.48552 0.00294 -0.00136 3.48416 Y(20) -0.02533 0.00291 -0.00062 -0.02595 Z(20) -0.10931 -0.00048 0.00224 -0.10706 X(21) 3.51007 0.00467 0.00213 3.51220 Y(21) -2.45073 -0.00037 -0.00013 -2.45086 Z(21) -0.00776 -0.00199 -0.00035 -0.00811 X(22) 4.21559 -0.00605 0.00037 4.21595 Y(22) -1.17411 -0.00123 0.00062 -1.17349 Z(22) -0.05900 0.00104 0.00268 -0.05632 X(23) 2.09243 0.00014 0.00164 2.09408 Y(23) -2.44465 -0.00397 -0.00251 -2.44716 Z(23) -0.02443 0.00097 0.00179 -0.02263 X(24) 1.54797 0.00001 0.00264 1.55060 Y(24) -3.39837 0.00390 -0.00326 -3.40164 Z(24) 0.00729 0.00042 -0.00018 0.00711 X(25) 3.92141 -0.00267 -0.00456 3.91685 Y(25) 0.97609 -0.00531 -0.00041 0.97568 Z(25) -0.14569 0.00022 0.00219 -0.14350 X(26) 1.33846 -0.00107 -0.00340 1.33506 Y(26) 0.93718 0.00078 -0.00361 0.93357 Z(26) -0.13577 0.00100 -0.00277 -0.13853 X(27) 1.36328 -0.00382 0.00000 1.36329 Y(27) -1.34926 -0.00465 -0.00373 -1.35300 Z(27) -0.07452 -0.00025 0.00106 -0.07345 X(28) 5.64493 0.00115 0.00105 5.64598 Y(28) -1.47626 -0.00305 0.00181 -1.47446 Z(28) -0.03162 0.00099 0.00173 -0.02989 X(29) 4.46344 0.00024 0.00348 4.46692 Y(29) -3.46020 0.00437 0.00137 -3.45884 Z(29) 0.05178 0.00177 -0.00076 0.05102 X(30) 5.77691 -0.00047 0.00220 5.77911 Y(30) -2.84379 -0.00249 0.00243 -2.84136 Z(30) 0.03621 -0.00209 -0.00248 0.03373 X(31) 6.44880 -0.00106 -0.00009 6.44871 Y(31) -0.74275 0.00132 0.00271 -0.74005 Z(31) -0.05737 -0.00046 0.00249 -0.05488 X(32) 6.71611 -0.00072 0.00351 6.71962 Y(32) -3.39584 0.00277 0.00526 -3.39058 Z(32) 0.07021 0.00108 -0.00434 0.06587 X(33) 4.26882 0.00200 0.00657 4.27538 Y(33) -4.53173 0.00127 0.00077 -4.53097 Z(33) 0.10801 -0.00240 -0.00345 0.10456 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 53 -856.99935961 -2.80e-05 9.89e-04 3.07e-04 o 3.23e-02 5.77e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2267287203 -0.0651255892 0.0314070994 C -3.6248953392 0.0359926312 0.0428589021 C -3.3782787809 2.4974582113 0.0471744692 C -4.2309567464 1.2981382356 0.0540218346 C -2.0152257965 2.3324741611 0.0323002994 H -6.4577346936 1.1110146169 0.0830624008 H -6.4463163571 3.7910051879 0.0941873070 N -1.5524087018 -1.2471050033 0.0516396203 N -1.4694931414 1.0819827410 0.0279072460 H -3.9261010758 4.6839956052 0.0521767341 C -5.5548272407 3.1613718175 0.0762753395 H -1.2964440626 3.1530907259 0.0172068842 H -4.2157061021 -0.8818293481 0.0500177701 C -5.5718774579 1.7438706478 0.0731569085 C -4.2394605878 3.6408921139 0.0582692768 H -0.4370222352 0.9916922042 -0.0147289289 H -2.0859131853 -2.0869456823 -0.1271034090 H -0.5243065197 -1.2914878504 -0.0488281197 C 2.0118975927 -0.1096531075 -0.1079968297 C 3.4841575565 -0.0259457323 -0.1070618997 C 3.5122001368 -2.4508632185 -0.0081073560 C 4.2159535864 -1.1734932208 -0.0563200651 C 2.0940766996 -2.4471611679 -0.0226326039 H 1.5506049957 -3.4016376907 0.0071054072 H 3.9168538759 0.9756805064 -0.1435005041 O 1.3350593346 0.9335720466 -0.1385343561 N 1.3632857404 -1.3529986966 -0.0734540594 C 5.6459803662 -1.4744572312 -0.0298874669 C 4.4669189962 -3.4588392300 0.0510201174 C 5.7791077399 -2.8413625187 0.0337302740 H 6.4487138093 -0.7400463733 -0.0548823600 H 6.7196245455 -3.3905798594 0.0658683550 H 4.2753841921 -4.5309656414 0.1045643953 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.226908054982 -0.065140563766 0.031506737476 C -3.625074673902 0.035977656670 0.042958540214 C -3.378458115611 2.497443236743 0.047274107341 C -4.231136081126 1.298123261075 0.054121472698 C -2.015405131237 2.332459186577 0.032399937567 H -6.457914028307 1.110999642418 0.083162038895 H -6.446495691794 3.790990213378 0.094286945124 N -1.552588036539 -1.247119977850 0.051739258432 N -1.469672476119 1.081967766493 0.028006884110 H -3.926280410501 4.683980630653 0.052276372238 C -5.555006575408 3.161356842989 0.076374977639 H -1.296623397315 3.153075751369 0.017306522285 H -4.215885436759 -0.881844322588 0.050117408236 C -5.572056792575 1.743855673264 0.073256546611 C -4.239639922490 3.640877139328 0.058368914924 H -0.437201569852 0.991677229716 -0.014629290801 H -2.086092520044 -2.086960656820 -0.127003770911 H -0.524485854392 -1.291502824901 -0.048728481549 C 2.011718258033 -0.109668082045 -0.107897191536 C 3.483978221822 -0.025960706845 -0.106962261563 C 3.512020802133 -2.450878192988 -0.008007717896 C 4.215774251678 -1.173508195359 -0.056220426927 C 2.093897364932 -2.447176142432 -0.022532965788 H 1.550425661004 -3.401652665215 0.007205045361 H 3.916674541175 0.975665531844 -0.143400865985 O 1.334879999893 0.933557072057 -0.138434718018 N 1.363106405697 -1.353013671095 -0.073354421250 C 5.645801031546 -1.474472205738 -0.029787828728 C 4.466739661505 -3.458854204484 0.051119755534 C 5.778928405233 -2.841377493188 0.033829912089 H 6.448534474609 -0.740061347868 -0.054782721863 H 6.719445210771 -3.390594833946 0.065967993132 H 4.275204857446 -4.530980615912 0.104664033380 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:16:55 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.226908054982 -0.065140563766 0.031506737476 12.000000000000 C -3.625074673902 0.035977656670 0.042958540214 12.000000000000 C -3.378458115611 2.497443236743 0.047274107341 12.000000000000 C -4.231136081126 1.298123261075 0.054121472698 12.000000000000 C -2.015405131237 2.332459186577 0.032399937567 12.000000000000 H -6.457914028307 1.110999642418 0.083162038895 1.007825032230 H -6.446495691794 3.790990213378 0.094286945124 1.007825032230 N -1.552588036539 -1.247119977850 0.051739258432 14.003074004430 N -1.469672476119 1.081967766493 0.028006884110 14.003074004430 H -3.926280410501 4.683980630653 0.052276372238 1.007825032230 C -5.555006575408 3.161356842989 0.076374977639 12.000000000000 H -1.296623397315 3.153075751369 0.017306522285 1.007825032230 H -4.215885436759 -0.881844322588 0.050117408236 1.007825032230 C -5.572056792575 1.743855673264 0.073256546611 12.000000000000 C -4.239639922490 3.640877139328 0.058368914924 12.000000000000 H -0.437201569852 0.991677229716 -0.014629290801 1.007825032230 H -2.086092520044 -2.086960656820 -0.127003770911 1.007825032230 H -0.524485854392 -1.291502824901 -0.048728481549 1.007825032230 C 2.011718258033 -0.109668082045 -0.107897191536 12.000000000000 C 3.483978221822 -0.025960706845 -0.106962261563 12.000000000000 C 3.512020802133 -2.450878192988 -0.008007717896 12.000000000000 C 4.215774251678 -1.173508195359 -0.056220426927 12.000000000000 C 2.093897364932 -2.447176142432 -0.022532965788 12.000000000000 H 1.550425661004 -3.401652665215 0.007205045361 1.007825032230 H 3.916674541175 0.975665531844 -0.143400865985 1.007825032230 O 1.334879999893 0.933557072057 -0.138434718018 15.994914619570 N 1.363106405697 -1.353013671095 -0.073354421250 14.003074004430 C 5.645801031546 -1.474472205738 -0.029787828728 12.000000000000 C 4.466739661505 -3.458854204484 0.051119755534 12.000000000000 C 5.778928405233 -2.841377493188 0.033829912089 12.000000000000 H 6.448534474609 -0.740061347868 -0.054782721863 1.007825032230 H 6.719445210771 -3.390594833946 0.065967993132 1.007825032230 H 4.275204857446 -4.530980615912 0.104664033380 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04870 B = 0.00391 C = 0.00362 [cm^-1] Rotational constants: A = 1460.13429 B = 117.23145 C = 108.55011 [MHz] Nuclear repulsion = 1324.474250968668684 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682321 Total Blocks = 5021 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.031 GiB; user supplied 45.820 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46919 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3088 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.075 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1893603202E-04. Reciprocal condition number of the overlap matrix is 6.9806777083E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99936041650517 -8.56999e+02 4.24884e-05 @DF-RKS iter 1: -856.99934746654833 1.29500e-05 1.62105e-05 DIIS @DF-RKS iter 2: -856.98830823124342 1.10392e-02 2.83323e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99936976454796 -1.10615e-02 1.25535e-05 DIIS @DF-RKS iter 4: -856.99937790484591 -8.14030e-06 6.63143e-06 DIIS @DF-RKS iter 5: -856.99938310258449 -5.19774e-06 2.03290e-06 DIIS @DF-RKS iter 6: -856.99938341009602 -3.07512e-07 7.27080e-07 DIIS @DF-RKS iter 7: -856.99938346739759 -5.73016e-08 3.22977e-07 DIIS @DF-RKS iter 8: -856.99938347487193 -7.47434e-09 1.10611e-07 DIIS @DF-RKS iter 9: -856.99938347649982 -1.62788e-09 2.02973e-08 DIIS @DF-RKS iter 10: -856.99938347631632 1.83491e-10 3.85497e-08 DIIS @DF-RKS iter 11: -856.99938347652187 -2.05546e-10 9.22139e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000159787 ; deviation = 1.598e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135890 2A -14.379909 3A -14.341787 4A -14.336920 5A -10.297486 6A -10.274440 7A -10.255564 8A -10.236027 9A -10.222042 10A -10.218992 11A -10.218303 12A -10.209828 13A -10.208738 14A -10.201899 15A -10.186386 16A -10.184404 17A -10.177187 18A -10.170306 19A -10.164550 20A -10.159133 21A -1.047492 22A -0.991794 23A -0.939187 24A -0.904288 25A -0.883370 26A -0.850509 27A -0.788077 28A -0.767493 29A -0.749329 30A -0.739248 31A -0.693673 32A -0.679951 33A -0.644567 34A -0.635377 35A -0.604514 36A -0.590470 37A -0.570770 38A -0.564268 39A -0.541790 40A -0.536699 41A -0.513529 42A -0.498519 43A -0.493316 44A -0.478745 45A -0.473702 46A -0.455353 47A -0.447970 48A -0.439965 49A -0.437445 50A -0.433051 51A -0.430897 52A -0.407072 53A -0.402061 54A -0.387061 55A -0.384556 56A -0.369787 57A -0.367348 58A -0.361694 59A -0.351741 60A -0.334599 61A -0.331234 62A -0.319702 63A -0.297185 64A -0.279219 65A -0.269062 66A -0.249985 67A -0.237751 68A -0.215221 69A -0.153765 Virtual: 70A -0.139631 71A -0.035898 72A -0.026219 73A 0.024768 74A 0.031126 75A 0.056271 76A 0.059404 77A 0.070327 78A 0.079926 79A 0.087092 80A 0.088465 81A 0.097972 82A 0.100932 83A 0.107523 84A 0.117490 85A 0.119020 86A 0.135195 87A 0.145591 88A 0.150423 89A 0.161306 90A 0.167065 91A 0.168425 92A 0.197621 93A 0.204218 94A 0.221979 95A 0.235842 96A 0.248531 97A 0.253040 98A 0.269226 99A 0.281637 100A 0.286615 101A 0.297639 102A 0.306818 103A 0.318228 104A 0.323146 105A 0.347769 106A 0.370910 107A 0.380691 108A 0.386954 109A 0.392646 110A 0.402920 111A 0.413409 112A 0.415211 113A 0.424779 114A 0.431360 115A 0.441702 116A 0.453792 117A 0.460661 118A 0.471149 119A 0.473162 120A 0.478578 121A 0.483239 122A 0.483289 123A 0.489487 124A 0.494750 125A 0.500748 126A 0.504760 127A 0.510078 128A 0.510452 129A 0.512698 130A 0.520492 131A 0.523426 132A 0.539484 133A 0.540554 134A 0.549136 135A 0.551645 136A 0.562999 137A 0.565115 138A 0.583655 139A 0.587574 140A 0.596309 141A 0.597666 142A 0.606741 143A 0.613868 144A 0.618680 145A 0.620087 146A 0.630270 147A 0.643877 148A 0.652283 149A 0.662160 150A 0.677163 151A 0.681417 152A 0.683749 153A 0.693909 154A 0.698391 155A 0.701568 156A 0.704472 157A 0.717422 158A 0.721031 159A 0.725195 160A 0.734961 161A 0.757885 162A 0.771154 163A 0.802223 164A 0.811825 165A 0.814215 166A 0.831723 167A 0.836025 168A 0.847702 169A 0.857843 170A 0.865331 171A 0.877121 172A 0.885847 173A 0.891010 174A 0.898322 175A 0.912872 176A 0.916138 177A 0.922275 178A 0.927356 179A 0.942659 180A 0.957599 181A 0.962990 182A 0.964927 183A 0.989498 184A 0.993582 185A 1.001491 186A 1.009744 187A 1.016752 188A 1.019380 189A 1.030204 190A 1.032913 191A 1.038250 192A 1.040503 193A 1.047880 194A 1.052514 195A 1.060268 196A 1.064776 197A 1.073822 198A 1.101555 199A 1.111124 200A 1.119295 201A 1.129508 202A 1.152664 203A 1.157981 204A 1.171891 205A 1.181784 206A 1.184369 207A 1.191690 208A 1.203366 209A 1.230373 210A 1.244049 211A 1.245906 212A 1.292088 213A 1.299599 214A 1.313902 215A 1.324647 216A 1.347239 217A 1.365254 218A 1.383309 219A 1.391894 220A 1.407929 221A 1.417102 222A 1.423635 223A 1.437013 224A 1.443258 225A 1.451806 226A 1.471763 227A 1.474156 228A 1.495194 229A 1.498877 230A 1.507970 231A 1.514142 232A 1.524681 233A 1.528815 234A 1.539030 235A 1.545614 236A 1.553185 237A 1.558078 238A 1.559888 239A 1.575108 240A 1.589301 241A 1.597669 242A 1.612226 243A 1.615033 244A 1.621244 245A 1.628646 246A 1.634314 247A 1.638975 248A 1.662710 249A 1.672938 250A 1.678550 251A 1.682996 252A 1.687281 253A 1.689203 254A 1.694741 255A 1.700914 256A 1.705376 257A 1.736010 258A 1.739412 259A 1.745793 260A 1.746127 261A 1.777670 262A 1.782242 263A 1.782572 264A 1.796062 265A 1.801258 266A 1.806001 267A 1.818260 268A 1.819379 269A 1.829474 270A 1.848441 271A 1.869758 272A 1.871623 273A 1.879076 274A 1.884061 275A 1.902357 276A 1.906605 277A 1.934117 278A 1.937032 279A 1.960941 280A 1.974644 281A 2.010447 282A 2.025753 283A 2.037193 284A 2.045790 285A 2.057213 286A 2.060274 287A 2.068906 288A 2.080505 289A 2.093591 290A 2.106472 291A 2.120159 292A 2.134887 293A 2.137666 294A 2.148030 295A 2.157609 296A 2.171123 297A 2.177406 298A 2.195393 299A 2.204601 300A 2.222306 301A 2.243748 302A 2.250654 303A 2.256979 304A 2.275709 305A 2.287116 306A 2.327464 307A 2.372723 308A 2.383832 309A 2.397569 310A 2.423249 311A 2.436436 312A 2.441429 313A 2.453932 314A 2.464039 315A 2.466835 316A 2.479923 317A 2.493810 318A 2.505186 319A 2.506115 320A 2.532579 321A 2.546544 322A 2.599921 323A 2.613639 324A 2.623622 325A 2.660389 326A 2.685869 327A 2.707341 328A 2.713846 329A 2.764543 330A 2.806303 331A 2.806879 332A 2.819617 333A 2.876068 334A 2.930204 335A 2.959046 336A 2.999618 337A 3.010801 338A 3.041637 339A 3.215320 340A 3.260789 341A 3.292219 342A 3.347371 343A 3.391356 344A 3.507662 345A 3.552629 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99938347652187 => Energetics <= Nuclear Repulsion Energy = 1324.4742509686686844 One-Electron Energy = -3790.3053838181649553 Two-Electron Energy = 1706.7616739329030224 DFT Exchange-Correlation Energy = -97.9299245599284234 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9993834765218708 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 : 3.8236784 -2.3143419 1.5093365 Dipole Y : -0.0248740 -1.5071881 -1.5320622 Dipole Z : -0.1599623 0.0803523 -0.0796101 Magnitude : 2.1521266 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:19:34 2023 Module time: user time = 157.90 seconds = 2.63 minutes system time = 0.91 seconds = 0.02 minutes total time = 159 seconds = 2.65 minutes Total time: user time = 13616.31 seconds = 226.94 minutes system time = 86.30 seconds = 1.44 minutes total time = 13725 seconds = 228.75 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:19:34 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.226908054982 -0.065140563766 0.031506737476 12.000000000000 C -3.625074673902 0.035977656670 0.042958540214 12.000000000000 C -3.378458115611 2.497443236743 0.047274107341 12.000000000000 C -4.231136081126 1.298123261075 0.054121472698 12.000000000000 C -2.015405131237 2.332459186577 0.032399937567 12.000000000000 H -6.457914028307 1.110999642418 0.083162038895 1.007825032230 H -6.446495691794 3.790990213378 0.094286945124 1.007825032230 N -1.552588036539 -1.247119977850 0.051739258432 14.003074004430 N -1.469672476119 1.081967766493 0.028006884110 14.003074004430 H -3.926280410501 4.683980630653 0.052276372238 1.007825032230 C -5.555006575408 3.161356842989 0.076374977639 12.000000000000 H -1.296623397315 3.153075751369 0.017306522285 1.007825032230 H -4.215885436759 -0.881844322588 0.050117408236 1.007825032230 C -5.572056792575 1.743855673264 0.073256546611 12.000000000000 C -4.239639922490 3.640877139328 0.058368914924 12.000000000000 H -0.437201569852 0.991677229716 -0.014629290801 1.007825032230 H -2.086092520044 -2.086960656820 -0.127003770911 1.007825032230 H -0.524485854392 -1.291502824901 -0.048728481549 1.007825032230 C 2.011718258033 -0.109668082045 -0.107897191536 12.000000000000 C 3.483978221822 -0.025960706845 -0.106962261563 12.000000000000 C 3.512020802133 -2.450878192988 -0.008007717896 12.000000000000 C 4.215774251678 -1.173508195359 -0.056220426927 12.000000000000 C 2.093897364932 -2.447176142432 -0.022532965788 12.000000000000 H 1.550425661004 -3.401652665215 0.007205045361 1.007825032230 H 3.916674541175 0.975665531844 -0.143400865985 1.007825032230 O 1.334879999893 0.933557072057 -0.138434718018 15.994914619570 N 1.363106405697 -1.353013671095 -0.073354421250 14.003074004430 C 5.645801031546 -1.474472205738 -0.029787828728 12.000000000000 C 4.466739661505 -3.458854204484 0.051119755534 12.000000000000 C 5.778928405233 -2.841377493188 0.033829912089 12.000000000000 H 6.448534474609 -0.740061347868 -0.054782721863 1.007825032230 H 6.719445210771 -3.390594833946 0.065967993132 1.007825032230 H 4.275204857446 -4.530980615912 0.104664033380 1.007825032230 Nuclear repulsion = 1324.474250968668684 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682321 Total Blocks = 5021 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000334076189 -0.000128072052 0.000216041599 2 0.000138926342 0.000215267058 0.000108022513 3 -0.000210658478 -0.000290660622 -0.000000806818 4 -0.000331851762 -0.000405515300 0.000047246922 5 -0.000003771365 0.000052257885 0.000130128602 6 0.000027356880 0.000042381599 -0.000043385208 7 -0.000365372719 0.000155507736 0.000238895212 8 0.000720769394 0.000368158623 -0.000045847677 9 0.000186945559 -0.000030125925 0.000257809634 10 0.000061876768 0.000487803042 -0.000191076140 11 0.000496239055 -0.000473180358 -0.000094111535 12 0.000110568977 0.000198208504 -0.000193062862 13 0.000210921416 0.000230562374 -0.000123345809 14 0.000006166278 0.000201881555 0.000134179777 15 -0.000381255426 -0.000167840493 -0.000089610530 16 0.000036495368 0.000171828847 0.000139704304 17 -0.000020227513 -0.000265540703 -0.000371457625 18 -0.000047415609 -0.000194307112 -0.000092115278 19 -0.000277660532 0.000025831663 0.000150617608 20 -0.000004311858 -0.000130723859 -0.000049972260 21 -0.000183285902 0.000252559923 -0.000326994957 22 0.000594725349 0.000178006499 0.000125894934 23 -0.000142251786 0.000395229175 0.000336125239 24 -0.000118763020 -0.000499440697 -0.000178383662 25 -0.000126446136 0.000016515956 -0.000036533079 26 -0.000290054341 -0.000069660357 -0.000221852224 27 0.000164021659 0.000118071702 -0.000163937144 28 0.000284547106 -0.000301019963 0.000056472544 29 0.000110902448 -0.000069670069 0.000210914926 30 -0.000354794073 0.000266394719 -0.000103336117 31 -0.000013008713 -0.000263703229 0.000061821240 32 -0.000029561573 -0.000036027606 -0.000126070684 33 -0.000064501510 -0.000117499064 0.000227492363 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:20:34 2023 Module time: user time = 59.76 seconds = 1.00 minutes system time = 0.57 seconds = 0.01 minutes total time = 60 seconds = 1.00 minutes Total time: user time = 13676.08 seconds = 227.93 minutes system time = 86.87 seconds = 1.45 minutes total time = 13785 seconds = 229.75 minutes ----------------------------------------- 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 -4.20824633 -0.12309783 0.05953910 6.000000 12.000000 -6.85039832 0.06798792 0.08117988 6.000000 12.000000 -6.38436056 4.71948373 0.08933512 6.000000 12.000000 -7.99568839 2.45309744 0.10227476 6.000000 12.000000 -3.80856373 4.40770906 0.06122701 1.000000 1.007825 -12.20368886 2.09948505 0.15715348 1.000000 1.007825 -12.18211133 7.16393325 0.17817650 7.000000 14.003074 -2.93396617 -2.35671520 0.09777303 7.000000 14.003074 -2.77727847 2.04462276 0.05292534 1.000000 1.007825 -7.41959467 8.85144057 0.09878803 6.000000 12.000000 -10.49744105 5.97409862 0.14432779 1.000000 1.007825 -2.45026311 5.95844962 0.03270459 1.000000 1.007825 -7.96686885 -1.66644425 0.09470818 6.000000 12.000000 -10.52966129 3.29540962 0.13843481 6.000000 12.000000 -8.01175832 6.88026065 0.11030126 1.000000 1.007825 -0.82619123 1.87399837 -0.02764535 1.000000 1.007825 -3.94214354 -3.94378408 -0.24000234 1.000000 1.007825 -0.99113462 -2.44058663 -0.09208348 6.000000 12.000000 3.80159655 -0.20724264 -0.20389614 6.000000 12.000000 6.58376467 -0.04905863 -0.20212938 6.000000 12.000000 6.63675746 -4.63148855 -0.01513239 6.000000 12.000000 7.96665874 -2.21760910 -0.10624121 6.000000 12.000000 3.95689255 -4.62449269 -0.04258113 1.000000 1.007825 2.92987988 -6.42819191 0.01361556 1.000000 1.007825 7.40144221 1.84374065 -0.27098836 8.000000 15.994915 2.52255761 1.76416719 -0.26160370 7.000000 14.003074 2.57589779 -2.55682528 -0.13861977 6.000000 12.000000 10.66901771 -2.78634865 -0.05629084 6.000000 12.000000 8.44091463 -6.53628715 0.09660234 6.000000 12.000000 10.92059198 -5.36942528 0.06392927 1.000000 1.007825 12.18596407 -1.39851326 -0.10352434 1.000000 1.007825 12.69791116 -6.40729564 0.12466144 1.000000 1.007825 8.07896631 -8.56231244 0.19778636 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.208246 -2.226908 Y(1) = -0.123098 -0.065141 Z(1) = 0.059539 0.031507 X(2) = -6.850398 -3.625075 Y(2) = 0.067988 0.035978 Z(2) = 0.081180 0.042959 X(3) = -6.384361 -3.378458 Y(3) = 4.719484 2.497443 Z(3) = 0.089335 0.047274 X(4) = -7.995688 -4.231136 Y(4) = 2.453097 1.298123 Z(4) = 0.102275 0.054121 X(5) = -3.808564 -2.015405 Y(5) = 4.407709 2.332459 Z(5) = 0.061227 0.032400 X(6) = -12.203689 -6.457914 Y(6) = 2.099485 1.111000 Z(6) = 0.157153 0.083162 X(7) = -12.182111 -6.446496 Y(7) = 7.163933 3.790990 Z(7) = 0.178177 0.094287 X(8) = -2.933966 -1.552588 Y(8) = -2.356715 -1.247120 Z(8) = 0.097773 0.051739 X(9) = -2.777278 -1.469672 Y(9) = 2.044623 1.081968 Z(9) = 0.052925 0.028007 X(10) = -7.419595 -3.926280 Y(10) = 8.851441 4.683981 Z(10) = 0.098788 0.052276 X(11) = -10.497441 -5.555007 Y(11) = 5.974099 3.161357 Z(11) = 0.144328 0.076375 X(12) = -2.450263 -1.296623 Y(12) = 5.958450 3.153076 Z(12) = 0.032705 0.017307 X(13) = -7.966869 -4.215885 Y(13) = -1.666444 -0.881844 Z(13) = 0.094708 0.050117 X(14) = -10.529661 -5.572057 Y(14) = 3.295410 1.743856 Z(14) = 0.138435 0.073257 X(15) = -8.011758 -4.239640 Y(15) = 6.880261 3.640877 Z(15) = 0.110301 0.058369 X(16) = -0.826191 -0.437202 Y(16) = 1.873998 0.991677 Z(16) = -0.027645 -0.014629 X(17) = -3.942144 -2.086093 Y(17) = -3.943784 -2.086961 Z(17) = -0.240002 -0.127004 X(18) = -0.991135 -0.524486 Y(18) = -2.440587 -1.291503 Z(18) = -0.092083 -0.048728 X(19) = 3.801597 2.011718 Y(19) = -0.207243 -0.109668 Z(19) = -0.203896 -0.107897 X(20) = 6.583765 3.483978 Y(20) = -0.049059 -0.025961 Z(20) = -0.202129 -0.106962 X(21) = 6.636757 3.512021 Y(21) = -4.631489 -2.450878 Z(21) = -0.015132 -0.008008 X(22) = 7.966659 4.215774 Y(22) = -2.217609 -1.173508 Z(22) = -0.106241 -0.056220 X(23) = 3.956893 2.093897 Y(23) = -4.624493 -2.447176 Z(23) = -0.042581 -0.022533 X(24) = 2.929880 1.550426 Y(24) = -6.428192 -3.401653 Z(24) = 0.013616 0.007205 X(25) = 7.401442 3.916675 Y(25) = 1.843741 0.975666 Z(25) = -0.270988 -0.143401 X(26) = 2.522558 1.334880 Y(26) = 1.764167 0.933557 Z(26) = -0.261604 -0.138435 X(27) = 2.575898 1.363106 Y(27) = -2.556825 -1.353014 Z(27) = -0.138620 -0.073354 X(28) = 10.669018 5.645801 Y(28) = -2.786349 -1.474472 Z(28) = -0.056291 -0.029788 X(29) = 8.440915 4.466740 Y(29) = -6.536287 -3.458854 Z(29) = 0.096602 0.051120 X(30) = 10.920592 5.778928 Y(30) = -5.369425 -2.841377 Z(30) = 0.063929 0.033830 X(31) = 12.185964 6.448534 Y(31) = -1.398513 -0.740061 Z(31) = -0.103524 -0.054783 X(32) = 12.697911 6.719445 Y(32) = -6.407296 -3.390595 Z(32) = 0.124661 0.065968 X(33) = 8.078966 4.275205 Y(33) = -8.562312 -4.530981 Z(33) = 0.197786 0.104664 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.22691 0.00275 -0.00234 -2.22924 Y(1) -0.06514 0.00106 -0.00088 -0.06602 Z(1) 0.03151 -0.00178 -0.00113 0.03038 X(2) -3.62507 -0.00114 -0.00256 -3.62763 Y(2) 0.03598 -0.00177 0.00080 0.03678 Z(2) 0.04296 -0.00089 -0.00434 0.03862 X(3) -3.37846 0.00174 0.00037 -3.37809 Y(3) 2.49744 0.00239 0.00154 2.49898 Z(3) 0.04727 0.00001 -0.00118 0.04610 X(4) -4.23114 0.00273 -0.00119 -4.23232 Y(4) 1.29812 0.00334 0.00202 1.30015 Z(4) 0.05412 -0.00039 -0.00326 0.05086 X(5) -2.01541 0.00003 0.00014 -2.01527 Y(5) 2.33246 -0.00043 -0.00115 2.33131 Z(5) 0.03240 -0.00107 -0.00142 0.03098 X(6) -6.45791 -0.00023 -0.00211 -6.46003 Y(6) 1.11100 -0.00035 0.00600 1.11700 Z(6) 0.08316 0.00036 -0.00078 0.08238 X(7) -6.44650 0.00301 0.00192 -6.44457 Y(7) 3.79099 -0.00128 0.00457 3.79556 Z(7) 0.09429 -0.00197 0.00198 0.09626 X(8) -1.55259 -0.00594 -0.00318 -1.55577 Y(8) -1.24712 -0.00303 -0.00117 -1.24829 Z(8) 0.05174 0.00038 0.00462 0.05636 X(9) -1.46967 -0.00154 -0.00113 -1.47080 Y(9) 1.08197 0.00025 -0.00165 1.08032 Z(9) 0.02801 -0.00212 -0.00197 0.02603 X(10) -3.92628 -0.00051 0.00120 -3.92508 Y(10) 4.68398 -0.00402 0.00163 4.68561 Z(10) 0.05228 0.00157 0.00418 0.05646 X(11) -5.55501 -0.00409 0.00063 -5.55438 Y(11) 3.16136 0.00390 0.00361 3.16497 Z(11) 0.07637 0.00078 0.00052 0.07689 X(12) -1.29662 -0.00091 0.00122 -1.29541 Y(12) 3.15308 -0.00163 -0.00223 3.15084 Z(12) 0.01731 0.00159 0.00146 0.01877 X(13) -4.21589 -0.00174 -0.00330 -4.21919 Y(13) -0.88184 -0.00190 0.00106 -0.88078 Z(13) 0.05012 0.00102 -0.00738 0.04273 X(14) -5.57206 -0.00005 -0.00068 -5.57274 Y(14) 1.74386 -0.00166 0.00361 1.74747 Z(14) 0.07326 -0.00111 -0.00276 0.07049 X(15) -4.23964 0.00314 0.00144 -4.23820 Y(15) 3.64088 0.00138 0.00193 3.64281 Z(15) 0.05837 0.00074 0.00101 0.05938 X(16) -0.43720 -0.00030 -0.00099 -0.43819 Y(16) 0.99168 -0.00142 -0.00260 0.98908 Z(16) -0.01463 -0.00115 -0.00341 -0.01804 X(17) -2.08609 0.00017 -0.00364 -2.08974 Y(17) -2.08696 0.00219 -0.00309 -2.09005 Z(17) -0.12700 0.00306 0.01740 -0.10961 X(18) -0.52449 0.00039 -0.00317 -0.52765 Y(18) -1.29150 0.00160 -0.00270 -1.29420 Z(18) -0.04873 0.00076 0.00430 -0.04443 X(19) 2.01172 0.00229 -0.00037 2.01135 Y(19) -0.10967 -0.00021 -0.00285 -0.11252 Z(19) -0.10790 -0.00124 0.00033 -0.10757 X(20) 3.48398 0.00004 -0.00102 3.48296 Y(20) -0.02596 0.00108 -0.00033 -0.02629 Z(20) -0.10696 0.00041 0.00259 -0.10437 X(21) 3.51202 0.00151 0.00225 3.51427 Y(21) -2.45088 -0.00208 -0.00126 -2.45214 Z(21) -0.00801 0.00269 0.00201 -0.00600 X(22) 4.21577 -0.00490 -0.00067 4.21511 Y(22) -1.17351 -0.00147 0.00011 -1.17339 Z(22) -0.05622 -0.00104 0.00157 -0.05465 X(23) 2.09390 0.00117 0.00213 2.09603 Y(23) -2.44718 -0.00326 -0.00250 -2.44968 Z(23) -0.02253 -0.00277 -0.00022 -0.02275 X(24) 1.55043 0.00098 0.00269 1.55312 Y(24) -3.40165 0.00411 -0.00138 -3.40304 Z(24) 0.00721 0.00147 0.00040 0.00761 X(25) 3.91667 0.00104 -0.00238 3.91429 Y(25) 0.97567 -0.00014 -0.00005 0.97561 Z(25) -0.14340 0.00030 0.00197 -0.14143 X(26) 1.33488 0.00239 -0.00076 1.33412 Y(26) 0.93356 0.00057 -0.00340 0.93016 Z(26) -0.13843 0.00183 -0.00113 -0.13957 X(27) 1.36311 -0.00135 -0.00031 1.36280 Y(27) -1.35301 -0.00097 -0.00376 -1.35677 Z(27) -0.07335 0.00135 0.00257 -0.07078 X(28) 5.64580 -0.00234 0.00020 5.64600 Y(28) -1.47447 0.00248 0.00277 -1.47171 Z(28) -0.02979 -0.00047 0.00118 -0.02860 X(29) 4.46674 -0.00091 0.00473 4.47147 Y(29) -3.45885 0.00057 0.00044 -3.45841 Z(29) 0.05112 -0.00174 -0.00263 0.04849 X(30) 5.77893 0.00292 0.00359 5.78252 Y(30) -2.84138 -0.00219 0.00296 -2.83842 Z(30) 0.03383 0.00085 -0.00125 0.03258 X(31) 6.44853 0.00011 -0.00031 6.44823 Y(31) -0.74006 0.00217 0.00320 -0.73686 Z(31) -0.05478 -0.00051 0.00203 -0.05276 X(32) 6.71945 0.00024 0.00486 6.72430 Y(32) -3.39059 0.00030 0.00437 -3.38623 Z(32) 0.06597 0.00104 -0.00329 0.06267 X(33) 4.27520 0.00053 0.00696 4.28216 Y(33) -4.53098 0.00097 -0.00007 -4.53105 Z(33) 0.10466 -0.00187 -0.00448 0.10019 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 54 -856.99938348 -2.39e-05 7.21e-04 2.31e-04 o 3.29e-02 5.94e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2292437769 -0.0660172993 0.0303814585 C -3.6276333883 0.0367763886 0.0386217272 C -3.3780890577 2.4989807957 0.0460988159 C -4.2323230968 1.3001457474 0.0508581387 C -2.0152684900 2.3313125774 0.0309756019 H -6.4600282543 1.1170037001 0.0823783186 H -6.4445713244 3.7955633464 0.0962636185 N -1.5557678198 -1.2482904181 0.0563563816 N -1.4708047200 1.0803170473 0.0260344875 H -3.9250796924 4.6856089589 0.0564603333 C -5.5543752152 3.1649703345 0.0768948385 H -1.2954074817 3.1508417911 0.0187711621 H -4.2191896099 -0.8807838190 0.0427333738 C -5.5727356883 1.7474680990 0.0704946068 C -4.2381968831 3.6428078337 0.0593770358 H -0.4381934743 0.9890787698 -0.0180378944 H -2.0897353296 -2.0900512121 -0.1096066586 H -0.5276546517 -1.2942034423 -0.0444255537 C 2.0113456594 -0.1125223440 -0.1075677684 C 3.4829589438 -0.0262876621 -0.1043687033 C 3.5142710620 -2.4521381497 -0.0059980602 C 4.2151092201 -1.1733941638 -0.0546524389 C 2.0960285246 -2.4496783864 -0.0227521297 H 1.5531163985 -3.4030357178 0.0076089062 H 3.9142923947 0.9756145092 -0.1414281937 O 1.3341218325 0.9301586790 -0.1395656198 N 1.3627980699 -1.3567707285 -0.0707794724 C 5.6459969458 -1.4717064135 -0.0286048843 C 4.4714661109 -3.4584099237 0.0484892411 C 5.7825150290 -2.8384171519 0.0325799939 H 6.4482294427 -0.7368566991 -0.0527560648 H 6.7243020335 -3.3862293291 0.0626735752 H 4.2821645454 -4.5310480508 0.1001889151 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.229266486566 -0.065988048151 0.030526656509 C -3.627656098014 0.036805639800 0.038766925226 C -3.378111767363 2.499010046849 0.046244013969 C -4.232345806490 1.300174998631 0.051003336750 C -2.015291199686 2.331341828585 0.031120799977 H -6.460050963967 1.117032951270 0.082523516683 H -6.444594034121 3.795592597584 0.096408816530 N -1.555790529432 -1.248261166863 0.056501579620 N -1.470827429717 1.080346298514 0.026179685562 H -3.925102402104 4.685638210108 0.056605531340 C -5.554397924878 3.164999585659 0.077040036553 H -1.295430191352 3.150871042251 0.018916360171 H -4.219212319535 -0.880754567786 0.042878571843 C -5.572758397941 1.747497350208 0.070639804833 C -4.238219592802 3.642837084926 0.059522233833 H -0.438216184000 0.989108021032 -0.017892696312 H -2.089758039283 -2.090021960870 -0.109461460571 H -0.527677361412 -1.294174191066 -0.044280355645 C 2.011322949719 -0.112493092799 -0.107422570379 C 3.482936234106 -0.026258410907 -0.104223505214 C 3.514248352349 -2.452108898468 -0.005852862195 C 4.215086510436 -1.173364912597 -0.054507240908 C 2.096005814875 -2.449649135219 -0.022606931651 H 1.553093688784 -3.403006466630 0.007754104271 H 3.914269685053 0.975643760430 -0.141282995668 O 1.334099122845 0.930187930185 -0.139420421774 N 1.362775360215 -1.356741477348 -0.070634274320 C 5.645974236168 -1.471677162263 -0.028459686210 C 4.471443401187 -3.458380672534 0.048634439096 C 5.782492319318 -2.838387900672 0.032725191937 H 6.448206732974 -0.736827447929 -0.052610866711 H 6.724279323788 -3.386200077873 0.062818773240 H 4.282141835717 -4.531018799617 0.100334113123 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:20:34 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.229266486566 -0.065988048151 0.030526656509 12.000000000000 C -3.627656098014 0.036805639800 0.038766925226 12.000000000000 C -3.378111767363 2.499010046849 0.046244013969 12.000000000000 C -4.232345806490 1.300174998631 0.051003336750 12.000000000000 C -2.015291199686 2.331341828585 0.031120799977 12.000000000000 H -6.460050963967 1.117032951270 0.082523516683 1.007825032230 H -6.444594034121 3.795592597584 0.096408816530 1.007825032230 N -1.555790529432 -1.248261166863 0.056501579620 14.003074004430 N -1.470827429717 1.080346298514 0.026179685562 14.003074004430 H -3.925102402104 4.685638210108 0.056605531340 1.007825032230 C -5.554397924878 3.164999585659 0.077040036553 12.000000000000 H -1.295430191352 3.150871042251 0.018916360171 1.007825032230 H -4.219212319535 -0.880754567786 0.042878571843 1.007825032230 C -5.572758397941 1.747497350208 0.070639804833 12.000000000000 C -4.238219592802 3.642837084926 0.059522233833 12.000000000000 H -0.438216184000 0.989108021032 -0.017892696312 1.007825032230 H -2.089758039283 -2.090021960870 -0.109461460571 1.007825032230 H -0.527677361412 -1.294174191066 -0.044280355645 1.007825032230 C 2.011322949719 -0.112493092799 -0.107422570379 12.000000000000 C 3.482936234106 -0.026258410907 -0.104223505214 12.000000000000 C 3.514248352349 -2.452108898468 -0.005852862195 12.000000000000 C 4.215086510436 -1.173364912597 -0.054507240908 12.000000000000 C 2.096005814875 -2.449649135219 -0.022606931651 12.000000000000 H 1.553093688784 -3.403006466630 0.007754104271 1.007825032230 H 3.914269685053 0.975643760430 -0.141282995668 1.007825032230 O 1.334099122845 0.930187930185 -0.139420421774 15.994914619570 N 1.362775360215 -1.356741477348 -0.070634274320 14.003074004430 C 5.645974236168 -1.471677162263 -0.028459686210 12.000000000000 C 4.471443401187 -3.458380672534 0.048634439096 12.000000000000 C 5.782492319318 -2.838387900672 0.032725191937 12.000000000000 H 6.448206732974 -0.736827447929 -0.052610866711 1.007825032230 H 6.724279323788 -3.386200077873 0.062818773240 1.007825032230 H 4.282141835717 -4.531018799617 0.100334113123 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04870 B = 0.00391 C = 0.00362 [cm^-1] Rotational constants: A = 1459.84329 B = 117.16970 C = 108.49485 [MHz] Nuclear repulsion = 1324.284577513138629 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682332 Total Blocks = 5001 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.031 GiB; user supplied 45.819 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46918 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3256 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.075 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1952071376E-04. Reciprocal condition number of the overlap matrix is 6.9913995224E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99865683409485 -8.56999e+02 4.33342e-05 @DF-RKS iter 1: -856.99940015926484 -7.43325e-04 7.32247e-06 DIIS @DF-RKS iter 2: -856.99931100554807 8.91537e-05 2.68751e-05 DIIS @DF-RKS iter 3: -856.99921328093671 9.77246e-05 3.61254e-05 DIIS @DF-RKS iter 4: -856.99940334802500 -1.90067e-04 2.76081e-06 DIIS @DF-RKS iter 5: -856.99940399454260 -6.46518e-07 1.15618e-06 DIIS @DF-RKS iter 6: -856.99940405925986 -6.47173e-08 5.15342e-07 DIIS @DF-RKS iter 7: -856.99940408391421 -2.46544e-08 2.28176e-07 DIIS @DF-RKS iter 8: -856.99940408774955 -3.83534e-09 4.94314e-08 DIIS @DF-RKS iter 9: -856.99940408792065 -1.71099e-10 1.55692e-08 DIIS @DF-RKS iter 10: -856.99940408794396 -2.33058e-11 6.11757e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000161072 ; deviation = 1.611e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135873 2A -14.379921 3A -14.341952 4A -14.337016 5A -10.297408 6A -10.274513 7A -10.255434 8A -10.236002 9A -10.222121 10A -10.218960 11A -10.218287 12A -10.209842 13A -10.208730 14A -10.201971 15A -10.186455 16A -10.184473 17A -10.177209 18A -10.170215 19A -10.164475 20A -10.159081 21A -1.047566 22A -0.991778 23A -0.939058 24A -0.904335 25A -0.883317 26A -0.850402 27A -0.788181 28A -0.767379 29A -0.749253 30A -0.739219 31A -0.693602 32A -0.679936 33A -0.644597 34A -0.635377 35A -0.604498 36A -0.590489 37A -0.570764 38A -0.564219 39A -0.541800 40A -0.536722 41A -0.513506 42A -0.498593 43A -0.493290 44A -0.478815 45A -0.473810 46A -0.455277 47A -0.448005 48A -0.439930 49A -0.437468 50A -0.433024 51A -0.430890 52A -0.406955 53A -0.402030 54A -0.387044 55A -0.384642 56A -0.369798 57A -0.367441 58A -0.361538 59A -0.351704 60A -0.334580 61A -0.331193 62A -0.319678 63A -0.297376 64A -0.279254 65A -0.269045 66A -0.249930 67A -0.237727 68A -0.215183 69A -0.153732 Virtual: 70A -0.139600 71A -0.035889 72A -0.026217 73A 0.024778 74A 0.031216 75A 0.056235 76A 0.059374 77A 0.070319 78A 0.080002 79A 0.087074 80A 0.088536 81A 0.098037 82A 0.100996 83A 0.107514 84A 0.117466 85A 0.119041 86A 0.135270 87A 0.145599 88A 0.150376 89A 0.161290 90A 0.167045 91A 0.168228 92A 0.197428 93A 0.204136 94A 0.221932 95A 0.235654 96A 0.248573 97A 0.252993 98A 0.269159 99A 0.281689 100A 0.286486 101A 0.297620 102A 0.306876 103A 0.318159 104A 0.323125 105A 0.347797 106A 0.370912 107A 0.380572 108A 0.386943 109A 0.392680 110A 0.402916 111A 0.413477 112A 0.415335 113A 0.424686 114A 0.431395 115A 0.441725 116A 0.453808 117A 0.460588 118A 0.471220 119A 0.473193 120A 0.478463 121A 0.483168 122A 0.483369 123A 0.489481 124A 0.494720 125A 0.500811 126A 0.504839 127A 0.510048 128A 0.510538 129A 0.512774 130A 0.520426 131A 0.523351 132A 0.539486 133A 0.540500 134A 0.549025 135A 0.551617 136A 0.563045 137A 0.565063 138A 0.583628 139A 0.587558 140A 0.596306 141A 0.597699 142A 0.606770 143A 0.613913 144A 0.618735 145A 0.619859 146A 0.630272 147A 0.643909 148A 0.652320 149A 0.662137 150A 0.677159 151A 0.681415 152A 0.683748 153A 0.693821 154A 0.698501 155A 0.701784 156A 0.704282 157A 0.717447 158A 0.721025 159A 0.725271 160A 0.735057 161A 0.757920 162A 0.771115 163A 0.802364 164A 0.811840 165A 0.814302 166A 0.831617 167A 0.835853 168A 0.847808 169A 0.857767 170A 0.865399 171A 0.877127 172A 0.885954 173A 0.890895 174A 0.898406 175A 0.912755 176A 0.916810 177A 0.922115 178A 0.927103 179A 0.942541 180A 0.957552 181A 0.963008 182A 0.964789 183A 0.989475 184A 0.993542 185A 1.001443 186A 1.009693 187A 1.016609 188A 1.019603 189A 1.030173 190A 1.033244 191A 1.038368 192A 1.040402 193A 1.048098 194A 1.052341 195A 1.060088 196A 1.064774 197A 1.074497 198A 1.100805 199A 1.111538 200A 1.118876 201A 1.129733 202A 1.152486 203A 1.157618 204A 1.172028 205A 1.181797 206A 1.184131 207A 1.191411 208A 1.202899 209A 1.229974 210A 1.244274 211A 1.245364 212A 1.292316 213A 1.299598 214A 1.314040 215A 1.324456 216A 1.347272 217A 1.365074 218A 1.382991 219A 1.391917 220A 1.407753 221A 1.416886 222A 1.423569 223A 1.436957 224A 1.443164 225A 1.452053 226A 1.471490 227A 1.474353 228A 1.495466 229A 1.499098 230A 1.508012 231A 1.514151 232A 1.524931 233A 1.529010 234A 1.539162 235A 1.545504 236A 1.553386 237A 1.558183 238A 1.559802 239A 1.574800 240A 1.589370 241A 1.597895 242A 1.612334 243A 1.615167 244A 1.620711 245A 1.628875 246A 1.634335 247A 1.638878 248A 1.662483 249A 1.672895 250A 1.678901 251A 1.683201 252A 1.687426 253A 1.689154 254A 1.694471 255A 1.700595 256A 1.705293 257A 1.736069 258A 1.739314 259A 1.745704 260A 1.746494 261A 1.777783 262A 1.782066 263A 1.782526 264A 1.796111 265A 1.801261 266A 1.805800 267A 1.817702 268A 1.819622 269A 1.829226 270A 1.848606 271A 1.869757 272A 1.871714 273A 1.879366 274A 1.884455 275A 1.902476 276A 1.906734 277A 1.934125 278A 1.936908 279A 1.961250 280A 1.975279 281A 2.010183 282A 2.025475 283A 2.037154 284A 2.046046 285A 2.057205 286A 2.059835 287A 2.069024 288A 2.080692 289A 2.093572 290A 2.106603 291A 2.120209 292A 2.134839 293A 2.138150 294A 2.148519 295A 2.158228 296A 2.171004 297A 2.177478 298A 2.195622 299A 2.204870 300A 2.222429 301A 2.243549 302A 2.250858 303A 2.256528 304A 2.275317 305A 2.287118 306A 2.326174 307A 2.372411 308A 2.383587 309A 2.397694 310A 2.422910 311A 2.436908 312A 2.441030 313A 2.453997 314A 2.463330 315A 2.466947 316A 2.480710 317A 2.493305 318A 2.505398 319A 2.506404 320A 2.532261 321A 2.546447 322A 2.599099 323A 2.613545 324A 2.623762 325A 2.660211 326A 2.685844 327A 2.707245 328A 2.713408 329A 2.764544 330A 2.806726 331A 2.807450 332A 2.819962 333A 2.875786 334A 2.930808 335A 2.959109 336A 2.999730 337A 3.010883 338A 3.041648 339A 3.214809 340A 3.260957 341A 3.292632 342A 3.346715 343A 3.391733 344A 3.507679 345A 3.552106 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99940408794396 => Energetics <= Nuclear Repulsion Energy = 1324.2845775131386290 One-Electron Energy = -3789.9269398949445531 Two-Electron Energy = 1706.5725078234252123 DFT Exchange-Correlation Energy = -97.9295495295632890 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994040879439581 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 : 3.8230779 -2.3118535 1.5112244 Dipole Y : -0.0352762 -1.4986626 -1.5339388 Dipole Z : -0.1687567 0.0955839 -0.0731728 Magnitude : 2.1545584 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:23:03 2023 Module time: user time = 147.43 seconds = 2.46 minutes system time = 0.80 seconds = 0.01 minutes total time = 149 seconds = 2.48 minutes Total time: user time = 13823.76 seconds = 230.40 minutes system time = 87.67 seconds = 1.46 minutes total time = 13934 seconds = 232.23 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:23:03 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.229266486566 -0.065988048151 0.030526656509 12.000000000000 C -3.627656098014 0.036805639800 0.038766925226 12.000000000000 C -3.378111767363 2.499010046849 0.046244013969 12.000000000000 C -4.232345806490 1.300174998631 0.051003336750 12.000000000000 C -2.015291199686 2.331341828585 0.031120799977 12.000000000000 H -6.460050963967 1.117032951270 0.082523516683 1.007825032230 H -6.444594034121 3.795592597584 0.096408816530 1.007825032230 N -1.555790529432 -1.248261166863 0.056501579620 14.003074004430 N -1.470827429717 1.080346298514 0.026179685562 14.003074004430 H -3.925102402104 4.685638210108 0.056605531340 1.007825032230 C -5.554397924878 3.164999585659 0.077040036553 12.000000000000 H -1.295430191352 3.150871042251 0.018916360171 1.007825032230 H -4.219212319535 -0.880754567786 0.042878571843 1.007825032230 C -5.572758397941 1.747497350208 0.070639804833 12.000000000000 C -4.238219592802 3.642837084926 0.059522233833 12.000000000000 H -0.438216184000 0.989108021032 -0.017892696312 1.007825032230 H -2.089758039283 -2.090021960870 -0.109461460571 1.007825032230 H -0.527677361412 -1.294174191066 -0.044280355645 1.007825032230 C 2.011322949719 -0.112493092799 -0.107422570379 12.000000000000 C 3.482936234106 -0.026258410907 -0.104223505214 12.000000000000 C 3.514248352349 -2.452108898468 -0.005852862195 12.000000000000 C 4.215086510436 -1.173364912597 -0.054507240908 12.000000000000 C 2.096005814875 -2.449649135219 -0.022606931651 12.000000000000 H 1.553093688784 -3.403006466630 0.007754104271 1.007825032230 H 3.914269685053 0.975643760430 -0.141282995668 1.007825032230 O 1.334099122845 0.930187930185 -0.139420421774 15.994914619570 N 1.362775360215 -1.356741477348 -0.070634274320 14.003074004430 C 5.645974236168 -1.471677162263 -0.028459686210 12.000000000000 C 4.471443401187 -3.458380672534 0.048634439096 12.000000000000 C 5.782492319318 -2.838387900672 0.032725191937 12.000000000000 H 6.448206732974 -0.736827447929 -0.052610866711 1.007825032230 H 6.724279323788 -3.386200077873 0.062818773240 1.007825032230 H 4.282141835717 -4.531018799617 0.100334113123 1.007825032230 Nuclear repulsion = 1324.284577513138629 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682332 Total Blocks = 5001 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000088534920 -0.000146737987 0.000141189194 2 0.000024046972 0.000011702854 0.000063655261 3 -0.000175035575 0.000340819623 -0.000002068592 4 -0.000462602146 -0.000195674845 0.000113099565 5 0.000022365794 -0.000144590728 0.000053817982 6 0.000057674192 0.000254873379 0.000062307032 7 -0.000100865661 -0.000004776088 0.000209802825 8 0.000311701264 0.000136005561 0.000056186756 9 0.000112132032 0.000000199844 0.000312042361 10 -0.000124527690 0.000259906031 -0.000140610961 11 -0.000108296892 -0.000181981284 -0.000001042635 12 0.000030641777 0.000115655178 -0.000060480457 13 0.000207418807 0.000090366490 -0.000221879331 14 0.000029269655 0.000024252196 -0.000015915940 15 -0.000064095788 -0.000226153195 -0.000157442771 16 0.000216268144 0.000152632978 -0.000027889927 17 0.000162129795 -0.000123193664 -0.000216139321 18 0.000116949056 -0.000182397024 -0.000149629791 19 0.000160138738 0.000154614774 -0.000308150499 20 0.000158335445 0.000355963368 0.000214543620 21 -0.000096618448 0.000110427497 0.000405585294 22 -0.000265222426 0.000223950546 -0.000269681806 23 -0.000082664555 -0.000016217691 -0.000247654919 24 0.000123225527 0.000305609344 -0.000118287174 25 -0.000201451632 -0.000103241100 -0.000050547873 26 0.000079246787 -0.000292628102 -0.000123370912 27 -0.000600971729 -0.000292568095 0.000275230712 28 0.000142979273 -0.000137908349 0.000111576273 29 0.000337625236 -0.000088284991 -0.000133571372 30 -0.000222544880 0.000295021798 0.000038352427 31 0.000038667402 -0.000441179896 0.000063013542 32 0.000166191258 -0.000191403895 -0.000148768853 33 -0.000047429461 -0.000129581272 0.000264089100 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:24:03 2023 Module time: user time = 59.86 seconds = 1.00 minutes system time = 0.53 seconds = 0.01 minutes total time = 60 seconds = 1.00 minutes Total time: user time = 13883.63 seconds = 231.39 minutes system time = 88.20 seconds = 1.47 minutes total time = 13994 seconds = 233.23 minutes ----------------------------------------- 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 -4.21270312 -0.12469934 0.05768702 6.000000 12.000000 -6.85527650 0.06955258 0.07325887 6.000000 12.000000 -6.38370606 4.72244457 0.08738852 6.000000 12.000000 -7.99797444 2.45697466 0.09638234 6.000000 12.000000 -3.80834843 4.40559756 0.05880979 1.000000 1.007825 -12.20772708 2.11088635 0.15594685 1.000000 1.007825 -12.17851771 7.17263049 0.18218626 7.000000 14.003074 -2.94001801 -2.35887174 0.10677251 7.000000 14.003074 -2.77946102 2.04155862 0.04947244 1.000000 1.007825 -7.41736855 8.85457294 0.10696895 6.000000 12.000000 -10.49629087 5.98098240 0.14558457 1.000000 1.007825 -2.44800828 5.95428333 0.03574674 1.000000 1.007825 -7.97315575 -1.66438492 0.08102876 6.000000 12.000000 -10.53098714 3.30229140 0.13348988 6.000000 12.000000 -8.00907429 6.88396441 0.11248072 1.000000 1.007825 -0.82810857 1.86914327 -0.03381230 1.000000 1.007825 -3.94907036 -3.94956910 -0.20685218 1.000000 1.007825 -0.99716570 -2.44563478 -0.08367774 6.000000 12.000000 3.80084952 -0.21258114 -0.20299924 6.000000 12.000000 6.58179559 -0.04962121 -0.19695388 6.000000 12.000000 6.64096692 -4.63381425 -0.01106031 6.000000 12.000000 7.96535910 -2.21733833 -0.10300376 6.000000 12.000000 3.96087695 -4.62916597 -0.04272091 1.000000 1.007825 2.93492172 -6.43075023 0.01465313 1.000000 1.007825 7.39689769 1.84369950 -0.26698617 8.000000 15.994915 2.52108197 1.75780043 -0.26346641 7.000000 14.003074 2.57527220 -2.56386982 -0.13347943 6.000000 12.000000 10.66934502 -2.78106678 -0.05378101 6.000000 12.000000 8.44980341 -6.53539231 0.09190577 6.000000 12.000000 10.92732681 -5.36377577 0.06184165 1.000000 1.007825 12.18534473 -1.39240208 -0.09942013 1.000000 1.007825 12.70704631 -6.39899075 0.11871028 1.000000 1.007825 8.09207530 -8.56238460 0.18960399 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.212703 -2.229266 Y(1) = -0.124699 -0.065988 Z(1) = 0.057687 0.030527 X(2) = -6.855277 -3.627656 Y(2) = 0.069553 0.036806 Z(2) = 0.073259 0.038767 X(3) = -6.383706 -3.378112 Y(3) = 4.722445 2.499010 Z(3) = 0.087389 0.046244 X(4) = -7.997974 -4.232346 Y(4) = 2.456975 1.300175 Z(4) = 0.096382 0.051003 X(5) = -3.808348 -2.015291 Y(5) = 4.405598 2.331342 Z(5) = 0.058810 0.031121 X(6) = -12.207727 -6.460051 Y(6) = 2.110886 1.117033 Z(6) = 0.155947 0.082524 X(7) = -12.178518 -6.444594 Y(7) = 7.172630 3.795593 Z(7) = 0.182186 0.096409 X(8) = -2.940018 -1.555791 Y(8) = -2.358872 -1.248261 Z(8) = 0.106773 0.056502 X(9) = -2.779461 -1.470827 Y(9) = 2.041559 1.080346 Z(9) = 0.049472 0.026180 X(10) = -7.417369 -3.925102 Y(10) = 8.854573 4.685638 Z(10) = 0.106969 0.056606 X(11) = -10.496291 -5.554398 Y(11) = 5.980982 3.165000 Z(11) = 0.145585 0.077040 X(12) = -2.448008 -1.295430 Y(12) = 5.954283 3.150871 Z(12) = 0.035747 0.018916 X(13) = -7.973156 -4.219212 Y(13) = -1.664385 -0.880755 Z(13) = 0.081029 0.042879 X(14) = -10.530987 -5.572758 Y(14) = 3.302291 1.747497 Z(14) = 0.133490 0.070640 X(15) = -8.009074 -4.238220 Y(15) = 6.883964 3.642837 Z(15) = 0.112481 0.059522 X(16) = -0.828109 -0.438216 Y(16) = 1.869143 0.989108 Z(16) = -0.033812 -0.017893 X(17) = -3.949070 -2.089758 Y(17) = -3.949569 -2.090022 Z(17) = -0.206852 -0.109461 X(18) = -0.997166 -0.527677 Y(18) = -2.445635 -1.294174 Z(18) = -0.083678 -0.044280 X(19) = 3.800850 2.011323 Y(19) = -0.212581 -0.112493 Z(19) = -0.202999 -0.107423 X(20) = 6.581796 3.482936 Y(20) = -0.049621 -0.026258 Z(20) = -0.196954 -0.104224 X(21) = 6.640967 3.514248 Y(21) = -4.633814 -2.452109 Z(21) = -0.011060 -0.005853 X(22) = 7.965359 4.215087 Y(22) = -2.217338 -1.173365 Z(22) = -0.103004 -0.054507 X(23) = 3.960877 2.096006 Y(23) = -4.629166 -2.449649 Z(23) = -0.042721 -0.022607 X(24) = 2.934922 1.553094 Y(24) = -6.430750 -3.403006 Z(24) = 0.014653 0.007754 X(25) = 7.396898 3.914270 Y(25) = 1.843700 0.975644 Z(25) = -0.266986 -0.141283 X(26) = 2.521082 1.334099 Y(26) = 1.757800 0.930188 Z(26) = -0.263466 -0.139420 X(27) = 2.575272 1.362775 Y(27) = -2.563870 -1.356741 Z(27) = -0.133479 -0.070634 X(28) = 10.669345 5.645974 Y(28) = -2.781067 -1.471677 Z(28) = -0.053781 -0.028460 X(29) = 8.449803 4.471443 Y(29) = -6.535392 -3.458381 Z(29) = 0.091906 0.048634 X(30) = 10.927327 5.782492 Y(30) = -5.363776 -2.838388 Z(30) = 0.061842 0.032725 X(31) = 12.185345 6.448207 Y(31) = -1.392402 -0.736827 Z(31) = -0.099420 -0.052611 X(32) = 12.707046 6.724279 Y(32) = -6.398991 -3.386200 Z(32) = 0.118710 0.062819 X(33) = 8.092075 4.282142 Y(33) = -8.562385 -4.531019 Z(33) = 0.189604 0.100334 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.22927 0.00073 -0.00312 -2.23239 Y(1) -0.06599 0.00121 0.00012 -0.06587 Z(1) 0.03053 -0.00116 -0.00186 0.02866 X(2) -3.62766 -0.00020 -0.00300 -3.63065 Y(2) 0.03681 -0.00010 0.00169 0.03849 Z(2) 0.03877 -0.00052 -0.00355 0.03522 X(3) -3.37811 0.00144 0.00039 -3.37772 Y(3) 2.49901 -0.00281 0.00191 2.50092 Z(3) 0.04624 0.00002 -0.00100 0.04525 X(4) -4.23235 0.00381 -0.00092 -4.23327 Y(4) 1.30017 0.00161 0.00301 1.30318 Z(4) 0.05100 -0.00093 -0.00300 0.04800 X(5) -2.01529 -0.00018 -0.00010 -2.01539 Y(5) 2.33134 0.00119 -0.00008 2.33126 Z(5) 0.03112 -0.00044 -0.00152 0.02960 X(6) -6.46005 -0.00048 -0.00210 -6.46215 Y(6) 1.11703 -0.00210 0.00556 1.12259 Z(6) 0.08252 -0.00051 -0.00002 0.08250 X(7) -6.44459 0.00083 0.00158 -6.44301 Y(7) 3.79559 0.00004 0.00570 3.80129 Z(7) 0.09641 -0.00173 -0.00038 0.09603 X(8) -1.55579 -0.00257 -0.00441 -1.56020 Y(8) -1.24826 -0.00112 -0.00040 -1.24866 Z(8) 0.05650 -0.00046 0.00333 0.05984 X(9) -1.47083 -0.00092 -0.00220 -1.47303 Y(9) 1.08035 -0.00000 -0.00086 1.07949 Z(9) 0.02618 -0.00257 -0.00359 0.02258 X(10) -3.92510 0.00103 0.00169 -3.92342 Y(10) 4.68564 -0.00214 0.00207 4.68770 Z(10) 0.05661 0.00116 0.00343 0.06003 X(11) -5.55440 0.00089 0.00065 -5.55375 Y(11) 3.16500 0.00150 0.00444 3.16944 Z(11) 0.07704 0.00001 0.00039 0.07743 X(12) -1.29543 -0.00025 0.00091 -1.29452 Y(12) 3.15087 -0.00095 -0.00114 3.14973 Z(12) 0.01892 0.00050 0.00186 0.02077 X(13) -4.21921 -0.00171 -0.00433 -4.22354 Y(13) -0.88075 -0.00074 0.00242 -0.87833 Z(13) 0.04288 0.00183 -0.00398 0.03889 X(14) -5.57276 -0.00024 -0.00080 -5.57356 Y(14) 1.74750 -0.00020 0.00417 1.75167 Z(14) 0.07064 0.00013 -0.00208 0.06856 X(15) -4.23822 0.00053 0.00137 -4.23685 Y(15) 3.64284 0.00186 0.00265 3.64549 Z(15) 0.05952 0.00130 0.00086 0.06039 X(16) -0.43822 -0.00178 -0.00261 -0.44083 Y(16) 0.98911 -0.00126 -0.00253 0.98658 Z(16) -0.01789 0.00023 -0.00271 -0.02060 X(17) -2.08976 -0.00134 -0.00560 -2.09536 Y(17) -2.09002 0.00101 -0.00135 -2.09138 Z(17) -0.10946 0.00178 0.01402 -0.09544 X(18) -0.52768 -0.00096 -0.00455 -0.53223 Y(18) -1.29417 0.00150 -0.00107 -1.29525 Z(18) -0.04428 0.00123 0.00395 -0.04033 X(19) 2.01132 -0.00132 -0.00078 2.01055 Y(19) -0.11249 -0.00127 -0.00369 -0.11619 Z(19) -0.10742 0.00254 0.00288 -0.10454 X(20) 3.48294 -0.00130 -0.00108 3.48185 Y(20) -0.02626 -0.00293 -0.00199 -0.02824 Z(20) -0.10422 -0.00177 0.00162 -0.10260 X(21) 3.51425 0.00080 0.00331 3.51756 Y(21) -2.45211 -0.00091 -0.00262 -2.45473 Z(21) -0.00585 -0.00334 -0.00045 -0.00630 X(22) 4.21509 0.00219 0.00040 4.21548 Y(22) -1.17336 -0.00185 -0.00086 -1.17422 Z(22) -0.05451 0.00222 0.00305 -0.05146 X(23) 2.09601 0.00068 0.00291 2.09892 Y(23) -2.44965 0.00013 -0.00415 -2.45380 Z(23) -0.02261 0.00204 0.00177 -0.02083 X(24) 1.55309 -0.00102 0.00388 1.55697 Y(24) -3.40301 -0.00252 -0.00490 -3.40790 Z(24) 0.00775 0.00097 0.00139 0.00914 X(25) 3.91427 0.00166 -0.00281 3.91146 Y(25) 0.97564 0.00085 -0.00099 0.97465 Z(25) -0.14128 0.00042 0.00280 -0.13848 X(26) 1.33410 -0.00065 -0.00221 1.33188 Y(26) 0.93019 0.00241 -0.00453 0.92566 Z(26) -0.13942 0.00102 0.00110 -0.13832 X(27) 1.36278 0.00495 0.00174 1.36452 Y(27) -1.35674 0.00241 -0.00489 -1.36163 Z(27) -0.07063 -0.00227 0.00111 -0.06953 X(28) 5.64597 -0.00118 0.00132 5.64730 Y(28) -1.47168 0.00114 0.00345 -1.46822 Z(28) -0.02846 -0.00092 0.00008 -0.02838 X(29) 4.47144 -0.00278 0.00612 4.47757 Y(29) -3.45838 0.00073 0.00011 -3.45827 Z(29) 0.04863 0.00110 -0.00201 0.04663 X(30) 5.78249 0.00183 0.00482 5.78731 Y(30) -2.83839 -0.00243 0.00362 -2.83477 Z(30) 0.03273 -0.00032 -0.00148 0.03125 X(31) 6.44821 -0.00032 -0.00103 6.44718 Y(31) -0.73683 0.00363 0.00674 -0.73009 Z(31) -0.05261 -0.00052 0.00102 -0.05159 X(32) 6.72428 -0.00137 0.00623 6.73051 Y(32) -3.38620 0.00158 0.00624 -3.37996 Z(32) 0.06282 0.00123 -0.00258 0.06024 X(33) 4.28214 0.00039 0.00929 4.29143 Y(33) -4.53102 0.00107 -0.00046 -4.53148 Z(33) 0.10033 -0.00218 -0.00587 0.09447 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 55 -856.99940409 -2.06e-05 6.01e-04 1.94e-04 o 2.65e-02 6.40e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2323877678 -0.0658665641 0.0286635849 C -3.6306546411 0.0384915477 0.0352172667 C -3.3777222850 2.5009232538 0.0452490043 C -4.2332677218 1.3031833213 0.0480007738 C -2.0153863288 2.3312569924 0.0296023682 H -6.4621478821 1.1225908940 0.0824998642 H -6.4430122035 3.8012946494 0.0960319744 N -1.5601995155 -1.2486592961 0.0598361032 N -1.4730270335 1.0794865736 0.0225848771 H -3.9234172974 4.6877041577 0.0600337923 C -5.5537505362 3.1694433434 0.0774331620 H -1.2945206675 3.1497284496 0.0207749187 H -4.2235417794 -0.8783338438 0.0388940332 C -5.5735613832 1.7516686843 0.0685618309 C -4.2368483671 3.6454918388 0.0603864295 H -0.4408308326 0.9865770559 -0.0205993687 H -2.0953585325 -2.0913753744 -0.0954368274 H -0.5322311355 -1.2952475408 -0.0403322229 C 2.0105470683 -0.1161866419 -0.1045444422 C 3.4818535242 -0.0282436434 -0.1026003582 C 3.5175584871 -2.4547276939 -0.0063030071 C 4.2154828871 -1.1742228660 -0.0514603415 C 2.0989202762 -2.4537985434 -0.0208342490 H 1.5569703357 -3.4079047297 0.0091435334 H 3.9114603570 0.9746499227 -0.1384817528 O 1.3318845396 0.9256592047 -0.1383248701 N 1.3645153345 -1.3616311289 -0.0695255828 C 5.6472972611 -1.4682235513 -0.0283833356 C 4.4775662458 -3.4582700352 0.0466280075 C 5.7873145865 -2.8347659120 0.0312497782 H 6.4471786418 -0.7300906063 -0.0515899949 H 6.7305083088 -3.3799586570 0.0602433488 H 4.2914270357 -4.5314761213 0.0944662111 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.232520513752 -0.065864377690 0.028788892516 C -3.630787387018 0.038493734146 0.035342574235 C -3.377855030937 2.500925440189 0.045374311834 C -4.233400467785 1.303185507714 0.048126081420 C -2.015519074716 2.331259178801 0.029727675785 H -6.462280628066 1.122593080416 0.082625171784 H -6.443144949436 3.801296835857 0.096157281997 N -1.560332261477 -1.248657109668 0.059961410790 N -1.473159779430 1.079488760043 0.022710184626 H -3.923550043378 4.687706344175 0.060159099859 C -5.553883282144 3.169445529799 0.077558469601 H -1.294653413473 3.149730636086 0.020900226274 H -4.223674525356 -0.878331657411 0.039019340726 C -5.573694129153 1.751670870733 0.068687138446 C -4.236981113072 3.645494025270 0.060511737101 H -0.440963578520 0.986579242345 -0.020474061135 H -2.095491278486 -2.091373187959 -0.095311519787 H -0.532363881444 -1.295245354354 -0.040206915370 C 2.010414322322 -0.116184455467 -0.104419134583 C 3.481720778265 -0.028241456957 -0.102475050632 C 3.517425741109 -2.454725507447 -0.006177699562 C 4.215350141191 -1.174220679555 -0.051335033882 C 2.098787530244 -2.453796356958 -0.020708941387 H 1.556837589729 -3.407902543252 0.009268841006 H 3.911327610997 0.974652109162 -0.138356445186 O 1.331751793650 0.925661391105 -0.138199562496 N 1.364382588514 -1.361628942498 -0.069400275200 C 5.647164515156 -1.468221364847 -0.028258028058 C 4.477433499867 -3.458267848723 0.046753315040 C 5.787181840581 -2.834763725602 0.031375085728 H 6.447045895805 -0.730088419891 -0.051464687370 H 6.730375562879 -3.379956470610 0.060368656331 H 4.291294289750 -4.531473934887 0.094591518655 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:24:03 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.232520513752 -0.065864377690 0.028788892516 12.000000000000 C -3.630787387018 0.038493734146 0.035342574235 12.000000000000 C -3.377855030937 2.500925440189 0.045374311834 12.000000000000 C -4.233400467785 1.303185507714 0.048126081420 12.000000000000 C -2.015519074716 2.331259178801 0.029727675785 12.000000000000 H -6.462280628066 1.122593080416 0.082625171784 1.007825032230 H -6.443144949436 3.801296835857 0.096157281997 1.007825032230 N -1.560332261477 -1.248657109668 0.059961410790 14.003074004430 N -1.473159779430 1.079488760043 0.022710184626 14.003074004430 H -3.923550043378 4.687706344175 0.060159099859 1.007825032230 C -5.553883282144 3.169445529799 0.077558469601 12.000000000000 H -1.294653413473 3.149730636086 0.020900226274 1.007825032230 H -4.223674525356 -0.878331657411 0.039019340726 1.007825032230 C -5.573694129153 1.751670870733 0.068687138446 12.000000000000 C -4.236981113072 3.645494025270 0.060511737101 12.000000000000 H -0.440963578520 0.986579242345 -0.020474061135 1.007825032230 H -2.095491278486 -2.091373187959 -0.095311519787 1.007825032230 H -0.532363881444 -1.295245354354 -0.040206915370 1.007825032230 C 2.010414322322 -0.116184455467 -0.104419134583 12.000000000000 C 3.481720778265 -0.028241456957 -0.102475050632 12.000000000000 C 3.517425741109 -2.454725507447 -0.006177699562 12.000000000000 C 4.215350141191 -1.174220679555 -0.051335033882 12.000000000000 C 2.098787530244 -2.453796356958 -0.020708941387 12.000000000000 H 1.556837589729 -3.407902543252 0.009268841006 1.007825032230 H 3.911327610997 0.974652109162 -0.138356445186 1.007825032230 O 1.331751793650 0.925661391105 -0.138199562496 15.994914619570 N 1.364382588514 -1.361628942498 -0.069400275200 14.003074004430 C 5.647164515156 -1.468221364847 -0.028258028058 12.000000000000 C 4.477433499867 -3.458267848723 0.046753315040 12.000000000000 C 5.787181840581 -2.834763725602 0.031375085728 12.000000000000 H 6.447045895805 -0.730088419891 -0.051464687370 1.007825032230 H 6.730375562879 -3.379956470610 0.060368656331 1.007825032230 H 4.291294289750 -4.531473934887 0.094591518655 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04870 B = 0.00390 C = 0.00362 [cm^-1] Rotational constants: A = 1459.89387 B = 117.06870 C = 108.40743 [MHz] Nuclear repulsion = 1324.040530873882290 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682325 Total Blocks = 4998 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.030 GiB; user supplied 45.820 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46919 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3457 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.075 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1986477720E-04. Reciprocal condition number of the overlap matrix is 6.9974831469E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99928390025843 -8.56999e+02 4.02274e-05 @DF-RKS iter 1: -856.99941799258681 -1.34092e-04 6.85201e-06 DIIS @DF-RKS iter 2: -856.99917360659208 2.44386e-04 4.12106e-05 DIIS @DF-RKS iter 3: -856.99936259530182 -1.88989e-04 2.14287e-05 DIIS @DF-RKS iter 4: -856.99942145549448 -5.88602e-05 2.98471e-06 DIIS @DF-RKS iter 5: -856.99942224490223 -7.89408e-07 1.41543e-06 DIIS @DF-RKS iter 6: -856.99942236655556 -1.21653e-07 4.49639e-07 DIIS @DF-RKS iter 7: -856.99942238356675 -1.70112e-08 1.90811e-07 DIIS @DF-RKS iter 8: -856.99942238642984 -2.86309e-09 5.38687e-08 DIIS @DF-RKS iter 9: -856.99942238664767 -2.17824e-10 1.99263e-08 DIIS @DF-RKS iter 10: -856.99942238668859 -4.09273e-11 6.28880e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000163347 ; deviation = 1.633e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135859 2A -14.379924 3A -14.342178 4A -14.336980 5A -10.297351 6A -10.274534 7A -10.255504 8A -10.235985 9A -10.222181 10A -10.218880 11A -10.218212 12A -10.209863 13A -10.208770 14A -10.202023 15A -10.186469 16A -10.184506 17A -10.177201 18A -10.170195 19A -10.164388 20A -10.159101 21A -1.047452 22A -0.991946 23A -0.938971 24A -0.904496 25A -0.883263 26A -0.850331 27A -0.788124 28A -0.767373 29A -0.749209 30A -0.739300 31A -0.693626 32A -0.679902 33A -0.644549 34A -0.635451 35A -0.604475 36A -0.590453 37A -0.570787 38A -0.564235 39A -0.541792 40A -0.536845 41A -0.513499 42A -0.498697 43A -0.493249 44A -0.478816 45A -0.473768 46A -0.455371 47A -0.448000 48A -0.439872 49A -0.437536 50A -0.433014 51A -0.430996 52A -0.406928 53A -0.401969 54A -0.387002 55A -0.384590 56A -0.369806 57A -0.367455 58A -0.361383 59A -0.351699 60A -0.334510 61A -0.331261 62A -0.319709 63A -0.297275 64A -0.279204 65A -0.268975 66A -0.249913 67A -0.237734 68A -0.215189 69A -0.153704 Virtual: 70A -0.139587 71A -0.035869 72A -0.026228 73A 0.024856 74A 0.031311 75A 0.056179 76A 0.059335 77A 0.070331 78A 0.079960 79A 0.087054 80A 0.088565 81A 0.098008 82A 0.101011 83A 0.107509 84A 0.117451 85A 0.118983 86A 0.135326 87A 0.145527 88A 0.150428 89A 0.161236 90A 0.167083 91A 0.168228 92A 0.197140 93A 0.204073 94A 0.221901 95A 0.235596 96A 0.248593 97A 0.253001 98A 0.269058 99A 0.281678 100A 0.286398 101A 0.297623 102A 0.306945 103A 0.318132 104A 0.323143 105A 0.347828 106A 0.370905 107A 0.380542 108A 0.386921 109A 0.392657 110A 0.402847 111A 0.413428 112A 0.415264 113A 0.424559 114A 0.431430 115A 0.441737 116A 0.453776 117A 0.460521 118A 0.471219 119A 0.473172 120A 0.478334 121A 0.483182 122A 0.483357 123A 0.489510 124A 0.494702 125A 0.500761 126A 0.504859 127A 0.509992 128A 0.510615 129A 0.512796 130A 0.520381 131A 0.523341 132A 0.539520 133A 0.540432 134A 0.548808 135A 0.551606 136A 0.563018 137A 0.565012 138A 0.583618 139A 0.587550 140A 0.596341 141A 0.597665 142A 0.606684 143A 0.613917 144A 0.618686 145A 0.619733 146A 0.630235 147A 0.643941 148A 0.652348 149A 0.662105 150A 0.677081 151A 0.681458 152A 0.683751 153A 0.693836 154A 0.698458 155A 0.701921 156A 0.704149 157A 0.717487 158A 0.720942 159A 0.725361 160A 0.735131 161A 0.758179 162A 0.771007 163A 0.802335 164A 0.811824 165A 0.814260 166A 0.831590 167A 0.835889 168A 0.848026 169A 0.857654 170A 0.865475 171A 0.877113 172A 0.885982 173A 0.890865 174A 0.898548 175A 0.912680 176A 0.917287 177A 0.921911 178A 0.926800 179A 0.942223 180A 0.957635 181A 0.962981 182A 0.964731 183A 0.989467 184A 0.993499 185A 1.001545 186A 1.009631 187A 1.016362 188A 1.019470 189A 1.030097 190A 1.033306 191A 1.038618 192A 1.040297 193A 1.048360 194A 1.052286 195A 1.059976 196A 1.064797 197A 1.075084 198A 1.100614 199A 1.111626 200A 1.119199 201A 1.129739 202A 1.152075 203A 1.157586 204A 1.171968 205A 1.181821 206A 1.184300 207A 1.191203 208A 1.202253 209A 1.229430 210A 1.243863 211A 1.244686 212A 1.292214 213A 1.299742 214A 1.313926 215A 1.324152 216A 1.347216 217A 1.364957 218A 1.382684 219A 1.391979 220A 1.407649 221A 1.416835 222A 1.423568 223A 1.437043 224A 1.443199 225A 1.452018 226A 1.471313 227A 1.474351 228A 1.495464 229A 1.499017 230A 1.507999 231A 1.514166 232A 1.525036 233A 1.529068 234A 1.539350 235A 1.545559 236A 1.553633 237A 1.558361 238A 1.559738 239A 1.574685 240A 1.589403 241A 1.597871 242A 1.612349 243A 1.614890 244A 1.620468 245A 1.628573 246A 1.634406 247A 1.638850 248A 1.662131 249A 1.672681 250A 1.678919 251A 1.683173 252A 1.687185 253A 1.689027 254A 1.694311 255A 1.700055 256A 1.705143 257A 1.736011 258A 1.739326 259A 1.745629 260A 1.746478 261A 1.777766 262A 1.782255 263A 1.782355 264A 1.796066 265A 1.801199 266A 1.805669 267A 1.817239 268A 1.819786 269A 1.829166 270A 1.848847 271A 1.869812 272A 1.871782 273A 1.879485 274A 1.884501 275A 1.902436 276A 1.906697 277A 1.934526 278A 1.937064 279A 1.961510 280A 1.975634 281A 2.009877 282A 2.025548 283A 2.036778 284A 2.045895 285A 2.057216 286A 2.059750 287A 2.069297 288A 2.080908 289A 2.093397 290A 2.106823 291A 2.120227 292A 2.134726 293A 2.138382 294A 2.148457 295A 2.158785 296A 2.170850 297A 2.177382 298A 2.195745 299A 2.204877 300A 2.222246 301A 2.243027 302A 2.250691 303A 2.256146 304A 2.275059 305A 2.287124 306A 2.324293 307A 2.372268 308A 2.383610 309A 2.397383 310A 2.423177 311A 2.436415 312A 2.441139 313A 2.454245 314A 2.462882 315A 2.466842 316A 2.480770 317A 2.493046 318A 2.505228 319A 2.506192 320A 2.532027 321A 2.546169 322A 2.598238 323A 2.613223 324A 2.623577 325A 2.660281 326A 2.685764 327A 2.706735 328A 2.713567 329A 2.764103 330A 2.807108 331A 2.807510 332A 2.819584 333A 2.875889 334A 2.931244 335A 2.958857 336A 3.000409 337A 3.011150 338A 3.041616 339A 3.214630 340A 3.260764 341A 3.293494 342A 3.345527 343A 3.391584 344A 3.507761 345A 3.552493 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99942238668859 => Energetics <= Nuclear Repulsion Energy = 1324.0405308738822896 One-Electron Energy = -3789.4393670981889954 Two-Electron Energy = 1706.3284765597773003 DFT Exchange-Correlation Energy = -97.9290627221591592 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994223866885932 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 : 3.8244114 -2.3129661 1.5114454 Dipole Y : -0.0519762 -1.4833824 -1.5353586 Dipole Z : -0.1748357 0.1092406 -0.0655951 Magnitude : 2.1554804 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:26:33 2023 Module time: user time = 148.55 seconds = 2.48 minutes system time = 0.78 seconds = 0.01 minutes total time = 150 seconds = 2.50 minutes Total time: user time = 14032.43 seconds = 233.87 minutes system time = 88.98 seconds = 1.48 minutes total time = 14144 seconds = 235.73 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:26:33 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.232520513752 -0.065864377690 0.028788892516 12.000000000000 C -3.630787387018 0.038493734146 0.035342574235 12.000000000000 C -3.377855030937 2.500925440189 0.045374311834 12.000000000000 C -4.233400467785 1.303185507714 0.048126081420 12.000000000000 C -2.015519074716 2.331259178801 0.029727675785 12.000000000000 H -6.462280628066 1.122593080416 0.082625171784 1.007825032230 H -6.443144949436 3.801296835857 0.096157281997 1.007825032230 N -1.560332261477 -1.248657109668 0.059961410790 14.003074004430 N -1.473159779430 1.079488760043 0.022710184626 14.003074004430 H -3.923550043378 4.687706344175 0.060159099859 1.007825032230 C -5.553883282144 3.169445529799 0.077558469601 12.000000000000 H -1.294653413473 3.149730636086 0.020900226274 1.007825032230 H -4.223674525356 -0.878331657411 0.039019340726 1.007825032230 C -5.573694129153 1.751670870733 0.068687138446 12.000000000000 C -4.236981113072 3.645494025270 0.060511737101 12.000000000000 H -0.440963578520 0.986579242345 -0.020474061135 1.007825032230 H -2.095491278486 -2.091373187959 -0.095311519787 1.007825032230 H -0.532363881444 -1.295245354354 -0.040206915370 1.007825032230 C 2.010414322322 -0.116184455467 -0.104419134583 12.000000000000 C 3.481720778265 -0.028241456957 -0.102475050632 12.000000000000 C 3.517425741109 -2.454725507447 -0.006177699562 12.000000000000 C 4.215350141191 -1.174220679555 -0.051335033882 12.000000000000 C 2.098787530244 -2.453796356958 -0.020708941387 12.000000000000 H 1.556837589729 -3.407902543252 0.009268841006 1.007825032230 H 3.911327610997 0.974652109162 -0.138356445186 1.007825032230 O 1.331751793650 0.925661391105 -0.138199562496 15.994914619570 N 1.364382588514 -1.361628942498 -0.069400275200 14.003074004430 C 5.647164515156 -1.468221364847 -0.028258028058 12.000000000000 C 4.477433499867 -3.458267848723 0.046753315040 12.000000000000 C 5.787181840581 -2.834763725602 0.031375085728 12.000000000000 H 6.447045895805 -0.730088419891 -0.051464687370 1.007825032230 H 6.730375562879 -3.379956470610 0.060368656331 1.007825032230 H 4.291294289750 -4.531473934887 0.094591518655 1.007825032230 Nuclear repulsion = 1324.040530873882290 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682325 Total Blocks = 4998 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000229121206 -0.000028633246 0.000040084344 2 0.000038031824 -0.000198704102 0.000008368701 3 0.000131784007 0.000360608360 0.000059519485 4 -0.000082939454 0.000162842322 0.000069604027 5 0.000002871330 -0.000178314184 0.000015264203 6 -0.000155296638 0.000218628819 0.000173631063 7 -0.000074282945 0.000000082385 0.000098844587 8 -0.000045695720 -0.000199222541 0.000119380953 9 -0.000033992693 -0.000021758880 0.000192777598 10 -0.000290126650 -0.000048160894 -0.000087184736 11 -0.000366559948 0.000110241902 0.000167906278 12 -0.000072747210 0.000062974853 0.000073656533 13 0.000187011719 0.000002245156 -0.000249713609 14 0.000032007564 -0.000147668324 -0.000117665428 15 0.000137730555 -0.000077764757 -0.000236298415 16 0.000008323209 0.000117783223 -0.000080805250 17 0.000167726481 0.000040063653 -0.000082468636 18 0.000157294879 0.000058858183 -0.000132315617 19 0.000116685245 0.000172396002 0.000317529554 20 0.000202920674 0.000100096889 -0.000273366134 21 -0.000022370124 -0.000259274285 -0.000126408346 22 -0.000400985200 0.000029293126 0.000419861084 23 -0.000177090006 0.000009452460 0.000136080285 24 0.000079650274 0.000199008409 -0.000117783911 25 -0.000231217608 0.000045746887 0.000002919493 26 0.000019647352 -0.000082109272 -0.000293487832 27 -0.000207854629 -0.000187393282 -0.000157029406 28 0.000092581386 -0.000062959102 -0.000196227618 29 0.000197289484 -0.000123785756 0.000013082943 30 -0.000101543915 0.000133426141 0.000109320848 31 0.000240082029 -0.000154829811 0.000066003633 32 0.000113216023 -0.000103427079 -0.000118590373 33 -0.000027491984 -0.000017315007 0.000178075222 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:27:34 2023 Module time: user time = 60.31 seconds = 1.01 minutes system time = 0.56 seconds = 0.01 minutes total time = 61 seconds = 1.02 minutes Total time: user time = 14092.74 seconds = 234.88 minutes system time = 89.55 seconds = 1.49 minutes total time = 14205 seconds = 236.75 minutes ----------------------------------------- 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 -4.21885234 -0.12446564 0.05440312 6.000000 12.000000 -6.86119378 0.07274262 0.06678779 6.000000 12.000000 -6.38322090 4.72606414 0.08574502 6.000000 12.000000 -7.99996746 2.46266370 0.09094511 6.000000 12.000000 -3.80877905 4.40544138 0.05617717 1.000000 1.007825 -12.21194053 2.12139347 0.15613895 1.000000 1.007825 -12.17577934 7.18340994 0.18171093 7.000000 14.003074 -2.94860064 -2.35961996 0.11331064 7.000000 14.003074 -2.78386852 2.03993811 0.04291603 1.000000 1.007825 -7.41443502 8.85848115 0.11368422 6.000000 12.000000 -10.49531834 5.98938402 0.14656427 1.000000 1.007825 -2.44654038 5.95212827 0.03949570 1.000000 1.007825 -7.98158810 -1.65980628 0.07373587 6.000000 12.000000 -10.53275541 3.31017821 0.12979988 6.000000 12.000000 -8.00673390 6.88898530 0.11435061 1.000000 1.007825 -0.83330039 1.86436457 -0.03869037 1.000000 1.007825 -3.95990461 -3.95212255 -0.18011267 1.000000 1.007825 -1.00602194 -2.44765899 -0.07598006 6.000000 12.000000 3.79913247 -0.21955680 -0.19732357 6.000000 12.000000 6.57949872 -0.05336862 -0.19364978 6.000000 12.000000 6.64697132 -4.63875892 -0.01167416 6.000000 12.000000 7.96585729 -2.21895550 -0.09700915 6.000000 12.000000 3.96613363 -4.63700308 -0.03913423 1.000000 1.007825 2.94199667 -6.44000247 0.01751557 1.000000 1.007825 7.39133797 1.84182555 -0.26145579 8.000000 15.994915 2.51664616 1.74924651 -0.26115932 7.000000 14.003074 2.57830942 -2.57310579 -0.13114751 6.000000 12.000000 10.67159432 -2.77453627 -0.05339993 6.000000 12.000000 8.46112306 -6.53517910 0.08835096 6.000000 12.000000 10.93618872 -5.35692707 0.05929032 1.000000 1.007825 12.18315106 -1.37966716 -0.09725416 1.000000 1.007825 12.71856654 -6.38719205 0.11408023 1.000000 1.007825 8.10937093 -8.56324468 0.17875206 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.218852 -2.232521 Y(1) = -0.124466 -0.065864 Z(1) = 0.054403 0.028789 X(2) = -6.861194 -3.630787 Y(2) = 0.072743 0.038494 Z(2) = 0.066788 0.035343 X(3) = -6.383221 -3.377855 Y(3) = 4.726064 2.500925 Z(3) = 0.085745 0.045374 X(4) = -7.999967 -4.233400 Y(4) = 2.462664 1.303186 Z(4) = 0.090945 0.048126 X(5) = -3.808779 -2.015519 Y(5) = 4.405441 2.331259 Z(5) = 0.056177 0.029728 X(6) = -12.211941 -6.462281 Y(6) = 2.121393 1.122593 Z(6) = 0.156139 0.082625 X(7) = -12.175779 -6.443145 Y(7) = 7.183410 3.801297 Z(7) = 0.181711 0.096157 X(8) = -2.948601 -1.560332 Y(8) = -2.359620 -1.248657 Z(8) = 0.113311 0.059961 X(9) = -2.783869 -1.473160 Y(9) = 2.039938 1.079489 Z(9) = 0.042916 0.022710 X(10) = -7.414435 -3.923550 Y(10) = 8.858481 4.687706 Z(10) = 0.113684 0.060159 X(11) = -10.495318 -5.553883 Y(11) = 5.989384 3.169446 Z(11) = 0.146564 0.077558 X(12) = -2.446540 -1.294653 Y(12) = 5.952128 3.149731 Z(12) = 0.039496 0.020900 X(13) = -7.981588 -4.223675 Y(13) = -1.659806 -0.878332 Z(13) = 0.073736 0.039019 X(14) = -10.532755 -5.573694 Y(14) = 3.310178 1.751671 Z(14) = 0.129800 0.068687 X(15) = -8.006734 -4.236981 Y(15) = 6.888985 3.645494 Z(15) = 0.114351 0.060512 X(16) = -0.833300 -0.440964 Y(16) = 1.864365 0.986579 Z(16) = -0.038690 -0.020474 X(17) = -3.959905 -2.095491 Y(17) = -3.952123 -2.091373 Z(17) = -0.180113 -0.095312 X(18) = -1.006022 -0.532364 Y(18) = -2.447659 -1.295245 Z(18) = -0.075980 -0.040207 X(19) = 3.799132 2.010414 Y(19) = -0.219557 -0.116184 Z(19) = -0.197324 -0.104419 X(20) = 6.579499 3.481721 Y(20) = -0.053369 -0.028241 Z(20) = -0.193650 -0.102475 X(21) = 6.646971 3.517426 Y(21) = -4.638759 -2.454726 Z(21) = -0.011674 -0.006178 X(22) = 7.965857 4.215350 Y(22) = -2.218955 -1.174221 Z(22) = -0.097009 -0.051335 X(23) = 3.966134 2.098788 Y(23) = -4.637003 -2.453796 Z(23) = -0.039134 -0.020709 X(24) = 2.941997 1.556838 Y(24) = -6.440002 -3.407903 Z(24) = 0.017516 0.009269 X(25) = 7.391338 3.911328 Y(25) = 1.841826 0.974652 Z(25) = -0.261456 -0.138356 X(26) = 2.516646 1.331752 Y(26) = 1.749247 0.925661 Z(26) = -0.261159 -0.138200 X(27) = 2.578309 1.364383 Y(27) = -2.573106 -1.361629 Z(27) = -0.131148 -0.069400 X(28) = 10.671594 5.647165 Y(28) = -2.774536 -1.468221 Z(28) = -0.053400 -0.028258 X(29) = 8.461123 4.477433 Y(29) = -6.535179 -3.458268 Z(29) = 0.088351 0.046753 X(30) = 10.936189 5.787182 Y(30) = -5.356927 -2.834764 Z(30) = 0.059290 0.031375 X(31) = 12.183151 6.447046 Y(31) = -1.379667 -0.730088 Z(31) = -0.097254 -0.051465 X(32) = 12.718567 6.730376 Y(32) = -6.387192 -3.379956 Z(32) = 0.114080 0.060369 X(33) = 8.109371 4.291294 Y(33) = -8.563245 -4.531474 Z(33) = 0.178752 0.094592 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.23252 -0.00189 -0.00421 -2.23673 Y(1) -0.06586 0.00024 0.00107 -0.06480 Z(1) 0.02879 -0.00033 -0.00197 0.02682 X(2) -3.63079 -0.00031 -0.00403 -3.63482 Y(2) 0.03849 0.00164 0.00208 0.04057 Z(2) 0.03534 -0.00007 -0.00308 0.03226 X(3) -3.37786 -0.00109 -0.00064 -3.37849 Y(3) 2.50093 -0.00297 0.00142 2.50235 Z(3) 0.04537 -0.00049 -0.00128 0.04409 X(4) -4.23340 0.00068 -0.00213 -4.23553 Y(4) 1.30319 -0.00134 0.00275 1.30593 Z(4) 0.04813 -0.00057 -0.00297 0.04516 X(5) -2.01552 -0.00002 -0.00093 -2.01645 Y(5) 2.33126 0.00147 0.00075 2.33201 Z(5) 0.02973 -0.00013 -0.00144 0.02829 X(6) -6.46228 0.00128 -0.00113 -6.46341 Y(6) 1.12259 -0.00180 0.00478 1.12737 Z(6) 0.08263 -0.00143 -0.00081 0.08181 X(7) -6.44314 0.00061 0.00224 -6.44091 Y(7) 3.80130 -0.00000 0.00586 3.80716 Z(7) 0.09616 -0.00081 -0.00110 0.09506 X(8) -1.56033 0.00038 -0.00561 -1.56594 Y(8) -1.24866 0.00164 0.00046 -1.24820 Z(8) 0.05996 -0.00098 0.00216 0.06212 X(9) -1.47316 0.00028 -0.00280 -1.47596 Y(9) 1.07949 0.00018 -0.00006 1.07943 Z(9) 0.02271 -0.00159 -0.00447 0.01824 X(10) -3.92355 0.00239 0.00323 -3.92032 Y(10) 4.68771 0.00040 0.00260 4.69030 Z(10) 0.06016 0.00072 0.00349 0.06365 X(11) -5.55388 0.00302 0.00118 -5.55271 Y(11) 3.16945 -0.00091 0.00487 3.17431 Z(11) 0.07756 -0.00138 -0.00067 0.07688 X(12) -1.29465 0.00060 0.00098 -1.29368 Y(12) 3.14973 -0.00052 -0.00094 3.14879 Z(12) 0.02090 -0.00061 0.00126 0.02216 X(13) -4.22367 -0.00154 -0.00588 -4.22955 Y(13) -0.87833 -0.00002 0.00323 -0.87510 Z(13) 0.03902 0.00206 -0.00157 0.03745 X(14) -5.57369 -0.00026 -0.00140 -5.57510 Y(14) 1.75167 0.00122 0.00474 1.75641 Z(14) 0.06869 0.00097 -0.00089 0.06779 X(15) -4.23698 -0.00113 0.00148 -4.23550 Y(15) 3.64549 0.00064 0.00314 3.64863 Z(15) 0.06051 0.00195 0.00219 0.06270 X(16) -0.44096 -0.00007 -0.00301 -0.44397 Y(16) 0.98658 -0.00097 -0.00324 0.98334 Z(16) -0.02047 0.00067 -0.00141 -0.02188 X(17) -2.09549 -0.00138 -0.00676 -2.10225 Y(17) -2.09137 -0.00033 -0.00072 -2.09210 Z(17) -0.09531 0.00068 0.01343 -0.08188 X(18) -0.53236 -0.00130 -0.00589 -0.53826 Y(18) -1.29525 -0.00048 -0.00102 -1.29626 Z(18) -0.04021 0.00109 0.00436 -0.03585 X(19) 2.01041 -0.00096 -0.00122 2.00920 Y(19) -0.11618 -0.00142 -0.00465 -0.12084 Z(19) -0.10442 -0.00262 0.00068 -0.10374 X(20) 3.48172 -0.00167 -0.00134 3.48039 Y(20) -0.02824 -0.00082 -0.00228 -0.03052 Z(20) -0.10248 0.00225 0.00383 -0.09865 X(21) 3.51743 0.00018 0.00416 3.52158 Y(21) -2.45473 0.00214 -0.00165 -2.45637 Z(21) -0.00618 0.00104 0.00087 -0.00531 X(22) 4.21535 0.00330 0.00162 4.21697 Y(22) -1.17422 -0.00024 -0.00055 -1.17477 Z(22) -0.05134 -0.00346 0.00026 -0.05108 X(23) 2.09879 0.00146 0.00393 2.10272 Y(23) -2.45380 -0.00008 -0.00498 -2.45878 Z(23) -0.02071 -0.00112 0.00083 -0.01988 X(24) 1.55684 -0.00066 0.00468 1.56152 Y(24) -3.40790 -0.00164 -0.00634 -3.41424 Z(24) 0.00927 0.00097 0.00276 0.01203 X(25) 3.91133 0.00190 -0.00230 3.90903 Y(25) 0.97465 -0.00038 -0.00194 0.97271 Z(25) -0.13836 -0.00002 0.00329 -0.13507 X(26) 1.33175 -0.00016 -0.00259 1.32916 Y(26) 0.92566 0.00068 -0.00520 0.92046 Z(26) -0.13820 0.00242 0.00378 -0.13442 X(27) 1.36438 0.00171 0.00233 1.36672 Y(27) -1.36163 0.00154 -0.00583 -1.36746 Z(27) -0.06940 0.00129 0.00228 -0.06712 X(28) 5.64716 -0.00076 0.00168 5.64884 Y(28) -1.46822 0.00052 0.00353 -1.46469 Z(28) -0.02826 0.00162 0.00156 -0.02669 X(29) 4.47743 -0.00163 0.00627 4.48370 Y(29) -3.45827 0.00102 0.00065 -3.45761 Z(29) 0.04675 -0.00011 -0.00197 0.04478 X(30) 5.78718 0.00084 0.00501 5.79219 Y(30) -2.83476 -0.00110 0.00362 -2.83114 Z(30) 0.03138 -0.00090 -0.00221 0.02917 X(31) 6.44705 -0.00198 -0.00248 6.44457 Y(31) -0.73009 0.00128 0.00826 -0.72182 Z(31) -0.05146 -0.00054 0.00051 -0.05095 X(32) 6.73038 -0.00093 0.00657 6.73695 Y(32) -3.37996 0.00085 0.00710 -3.37286 Z(32) 0.06037 0.00098 -0.00193 0.05843 X(33) 4.29129 0.00023 0.01006 4.30136 Y(33) -4.53147 0.00014 -0.00024 -4.53171 Z(33) 0.09459 -0.00147 -0.00702 0.08757 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 56 -856.99942239 -1.83e-05 4.20e-04 1.58e-04 o 2.54e-02 7.06e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2367295803 -0.0647982675 0.0268163761 C -3.6348211667 0.0405726298 0.0322593872 C -3.3784901432 2.5023468974 0.0440924972 C -4.2355304836 1.3059340841 0.0451559235 C -2.0164514073 2.3320104057 0.0282880956 H -6.4634108134 1.1273723331 0.0818144653 H -6.4409085182 3.8071594924 0.0950569634 N -1.5659397306 -1.2481989784 0.0621166444 N -1.4759603619 1.0794304606 0.0182359650 H -3.9203206738 4.6903032672 0.0636479900 C -5.5527071215 3.1743131698 0.0768849568 H -1.2936758701 3.1487872756 0.0221571453 H -4.2295533022 -0.8751041263 0.0374536870 C -5.5750974500 1.7564140839 0.0677940511 C -4.2355024632 3.6486313072 0.0627007964 H -0.4439702771 0.9833426493 -0.0218817988 H -2.1022486130 -2.0920959706 -0.0818818474 H -0.5382572383 -1.2962646948 -0.0358463528 C 2.0091978994 -0.1208387747 -0.1037396718 C 3.4803854264 -0.0305192887 -0.0986493179 C 3.5215832171 -2.4563732044 -0.0053115553 C 4.2169669482 -1.1747739318 -0.0510778498 C 2.1027174959 -2.4587779557 -0.0198793702 H 1.5615189840 -3.4142432480 0.0120325612 H 3.9090289460 0.9727143648 -0.1350660949 O 1.3291593886 0.9204605187 -0.1344223544 N 1.3667161414 -1.3674581988 -0.0671235718 C 5.6488421995 -1.4646940889 -0.0266939126 C 4.4837004251 -3.4576135742 0.0447786879 C 5.7921895007 -2.8311397712 0.0291686016 H 6.4445707044 -0.7218238001 -0.0509511328 H 6.7369467587 -3.3728572234 0.0584345647 H 4.3013573272 -4.5317132634 0.0875706306 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.236679354987 -0.064921308516 0.026817123379 C -3.634770941327 0.040449588870 0.032260134481 C -3.378439917828 2.502223856387 0.044093244493 C -4.235480258227 1.305811043090 0.045156670789 C -2.016401181959 2.331887364735 0.028288842973 H -6.463360588102 1.127249292121 0.081815212626 H -6.440858292875 3.807036451478 0.095057710761 N -1.565889505309 -1.248322019419 0.062117391739 N -1.475910136557 1.079307419643 0.018236712276 H -3.920270448493 4.690180226223 0.063648737335 C -5.552656896219 3.174190128793 0.076885704119 H -1.293625644792 3.148664234634 0.022157892651 H -4.229503076839 -0.875227167253 0.037454434340 C -5.575047224691 1.756291042906 0.067794798407 C -4.235452237837 3.648508266250 0.062701543701 H -0.443920051789 0.983219608356 -0.021881051436 H -2.102198387671 -2.092219011527 -0.081881100075 H -0.538207012942 -1.296387735785 -0.035845605476 C 2.009248124761 -0.120961815670 -0.103738924492 C 3.480435651734 -0.030642329719 -0.098648570622 C 3.521633442406 -2.456496245334 -0.005310807940 C 4.217017173510 -1.174896972758 -0.051077102516 C 2.102767721266 -2.458900996657 -0.019878622877 H 1.561569209303 -3.414366288960 0.012033308526 H 3.909079171374 0.972591323857 -0.135065347585 O 1.329209613882 0.920337477718 -0.134421607090 N 1.366766366709 -1.367581239765 -0.067122824445 C 5.648892424826 -1.464817129844 -0.026693165298 C 4.483750650444 -3.457736615157 0.044779435242 C 5.792239726038 -2.831262812199 0.029169348949 H 6.444620929711 -0.721946841108 -0.050950385473 H 6.736996984006 -3.372980264387 0.058435311984 H 4.301407552482 -4.531836304397 0.087571377916 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:27:34 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.236679354987 -0.064921308516 0.026817123379 12.000000000000 C -3.634770941327 0.040449588870 0.032260134481 12.000000000000 C -3.378439917828 2.502223856387 0.044093244493 12.000000000000 C -4.235480258227 1.305811043090 0.045156670789 12.000000000000 C -2.016401181959 2.331887364735 0.028288842973 12.000000000000 H -6.463360588102 1.127249292121 0.081815212626 1.007825032230 H -6.440858292875 3.807036451478 0.095057710761 1.007825032230 N -1.565889505309 -1.248322019419 0.062117391739 14.003074004430 N -1.475910136557 1.079307419643 0.018236712276 14.003074004430 H -3.920270448493 4.690180226223 0.063648737335 1.007825032230 C -5.552656896219 3.174190128793 0.076885704119 12.000000000000 H -1.293625644792 3.148664234634 0.022157892651 1.007825032230 H -4.229503076839 -0.875227167253 0.037454434340 1.007825032230 C -5.575047224691 1.756291042906 0.067794798407 12.000000000000 C -4.235452237837 3.648508266250 0.062701543701 12.000000000000 H -0.443920051789 0.983219608356 -0.021881051436 1.007825032230 H -2.102198387671 -2.092219011527 -0.081881100075 1.007825032230 H -0.538207012942 -1.296387735785 -0.035845605476 1.007825032230 C 2.009248124761 -0.120961815670 -0.103738924492 12.000000000000 C 3.480435651734 -0.030642329719 -0.098648570622 12.000000000000 C 3.521633442406 -2.456496245334 -0.005310807940 12.000000000000 C 4.217017173510 -1.174896972758 -0.051077102516 12.000000000000 C 2.102767721266 -2.458900996657 -0.019878622877 12.000000000000 H 1.561569209303 -3.414366288960 0.012033308526 1.007825032230 H 3.909079171374 0.972591323857 -0.135065347585 1.007825032230 O 1.329209613882 0.920337477718 -0.134421607090 15.994914619570 N 1.366766366709 -1.367581239765 -0.067122824445 14.003074004430 C 5.648892424826 -1.464817129844 -0.026693165298 12.000000000000 C 4.483750650444 -3.457736615157 0.044779435242 12.000000000000 C 5.792239726038 -2.831262812199 0.029169348949 12.000000000000 H 6.444620929711 -0.721946841108 -0.050950385473 1.007825032230 H 6.736996984006 -3.372980264387 0.058435311984 1.007825032230 H 4.301407552482 -4.531836304397 0.087571377916 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04871 B = 0.00390 C = 0.00361 [cm^-1] Rotational constants: A = 1460.14434 B = 116.94484 C = 108.30121 [MHz] Nuclear repulsion = 1323.798660833401300 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682357 Total Blocks = 5011 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.030 GiB; user supplied 45.821 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46921 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3844 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.073 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1955112386E-04. Reciprocal condition number of the overlap matrix is 6.9914170753E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00039893610062 -8.57000e+02 4.48109e-05 @DF-RKS iter 1: -856.99942730509451 9.71631e-04 8.05381e-06 DIIS @DF-RKS iter 2: -856.99884304690647 5.84258e-04 6.33229e-05 DIIS @DF-RKS iter 3: -856.99941055814588 -5.67511e-04 1.36110e-05 DIIS @DF-RKS iter 4: -856.99943242922518 -2.18711e-05 3.46167e-06 DIIS @DF-RKS iter 5: -856.99943355387040 -1.12465e-06 1.21637e-06 DIIS @DF-RKS iter 6: -856.99943364438673 -9.05163e-08 4.85374e-07 DIIS @DF-RKS iter 7: -856.99943366029356 -1.59068e-08 2.07226e-07 DIIS @DF-RKS iter 8: -856.99943366431444 -4.02088e-09 5.26532e-08 DIIS @DF-RKS iter 9: -856.99943366448724 -1.72804e-10 1.82168e-08 DIIS @DF-RKS iter 10: -856.99943366451510 -2.78533e-11 7.12065e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000172060 ; deviation = 1.721e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135863 2A -14.379883 3A -14.342442 4A -14.336886 5A -10.297331 6A -10.274567 7A -10.255629 8A -10.235942 9A -10.222184 10A -10.218764 11A -10.218053 12A -10.209850 13A -10.208737 14A -10.201983 15A -10.186428 16A -10.184421 17A -10.177148 18A -10.170113 19A -10.164301 20A -10.159014 21A -1.047304 22A -0.992033 23A -0.938919 24A -0.904620 25A -0.883333 26A -0.850334 27A -0.788037 28A -0.767447 29A -0.749194 30A -0.739333 31A -0.693682 32A -0.679928 33A -0.644511 34A -0.635490 35A -0.604427 36A -0.590386 37A -0.570842 38A -0.564303 39A -0.541794 40A -0.536950 41A -0.513539 42A -0.498781 43A -0.493178 44A -0.478793 45A -0.473775 46A -0.455423 47A -0.447991 48A -0.439821 49A -0.437614 50A -0.433012 51A -0.431072 52A -0.406973 53A -0.401944 54A -0.387012 55A -0.384483 56A -0.369762 57A -0.367404 58A -0.361466 59A -0.351716 60A -0.334423 61A -0.331300 62A -0.319741 63A -0.297114 64A -0.279137 65A -0.268904 66A -0.249951 67A -0.237728 68A -0.215143 69A -0.153689 Virtual: 70A -0.139589 71A -0.035870 72A -0.026163 73A 0.024986 74A 0.031401 75A 0.056093 76A 0.059345 77A 0.070353 78A 0.079882 79A 0.087014 80A 0.088544 81A 0.098022 82A 0.101047 83A 0.107486 84A 0.117540 85A 0.118893 86A 0.135351 87A 0.145536 88A 0.150547 89A 0.161229 90A 0.167160 91A 0.168324 92A 0.196762 93A 0.204024 94A 0.222050 95A 0.235678 96A 0.248580 97A 0.253071 98A 0.268890 99A 0.281697 100A 0.286383 101A 0.297663 102A 0.306909 103A 0.318224 104A 0.323300 105A 0.347801 106A 0.370895 107A 0.380632 108A 0.386829 109A 0.392722 110A 0.402848 111A 0.413393 112A 0.415142 113A 0.424562 114A 0.431454 115A 0.441722 116A 0.453758 117A 0.460507 118A 0.471289 119A 0.473154 120A 0.478139 121A 0.483247 122A 0.483356 123A 0.489619 124A 0.494667 125A 0.500687 126A 0.504847 127A 0.510160 128A 0.510601 129A 0.512766 130A 0.520392 131A 0.523329 132A 0.539530 133A 0.540439 134A 0.548524 135A 0.551600 136A 0.562975 137A 0.564963 138A 0.583559 139A 0.587588 140A 0.596448 141A 0.597534 142A 0.606496 143A 0.613946 144A 0.618577 145A 0.619683 146A 0.630204 147A 0.643997 148A 0.652392 149A 0.662160 150A 0.677009 151A 0.681557 152A 0.683853 153A 0.693993 154A 0.698467 155A 0.701968 156A 0.704146 157A 0.717633 158A 0.721018 159A 0.725473 160A 0.735234 161A 0.758455 162A 0.770996 163A 0.802217 164A 0.811768 165A 0.814304 166A 0.831461 167A 0.836210 168A 0.848080 169A 0.857610 170A 0.865354 171A 0.877203 172A 0.886105 173A 0.890890 174A 0.898455 175A 0.912835 176A 0.917747 177A 0.921915 178A 0.926718 179A 0.942067 180A 0.957702 181A 0.962994 182A 0.964718 183A 0.989645 184A 0.993500 185A 1.001633 186A 1.009663 187A 1.016024 188A 1.019356 189A 1.029877 190A 1.033616 191A 1.038776 192A 1.040395 193A 1.048764 194A 1.052354 195A 1.060030 196A 1.064792 197A 1.076008 198A 1.100453 199A 1.112068 200A 1.119187 201A 1.129818 202A 1.152052 203A 1.157174 204A 1.172206 205A 1.181625 206A 1.184598 207A 1.191100 208A 1.201596 209A 1.228938 210A 1.242621 211A 1.244288 212A 1.291912 213A 1.299696 214A 1.314133 215A 1.323993 216A 1.347311 217A 1.365059 218A 1.382623 219A 1.392240 220A 1.407471 221A 1.417054 222A 1.423558 223A 1.437330 224A 1.443306 225A 1.452005 226A 1.471429 227A 1.474462 228A 1.495276 229A 1.498801 230A 1.507971 231A 1.514208 232A 1.524903 233A 1.528911 234A 1.539600 235A 1.545781 236A 1.553866 237A 1.558721 238A 1.559782 239A 1.575000 240A 1.589551 241A 1.597606 242A 1.612248 243A 1.614657 244A 1.620634 245A 1.628135 246A 1.634494 247A 1.639020 248A 1.661867 249A 1.672433 250A 1.678587 251A 1.683245 252A 1.686976 253A 1.688790 254A 1.694490 255A 1.699589 256A 1.705000 257A 1.735510 258A 1.739377 259A 1.745877 260A 1.746304 261A 1.777836 262A 1.782189 263A 1.782435 264A 1.795952 265A 1.801270 266A 1.805262 267A 1.817142 268A 1.820373 269A 1.829360 270A 1.849140 271A 1.869776 272A 1.871772 273A 1.879274 274A 1.884435 275A 1.902609 276A 1.906818 277A 1.935221 278A 1.937216 279A 1.962125 280A 1.976297 281A 2.009486 282A 2.026110 283A 2.036672 284A 2.045669 285A 2.057233 286A 2.060403 287A 2.069558 288A 2.080818 289A 2.093486 290A 2.107431 291A 2.120082 292A 2.134616 293A 2.138564 294A 2.148438 295A 2.159539 296A 2.170909 297A 2.177852 298A 2.195766 299A 2.204796 300A 2.222218 301A 2.242462 302A 2.250787 303A 2.255783 304A 2.274517 305A 2.286782 306A 2.321754 307A 2.372342 308A 2.383434 309A 2.397308 310A 2.423749 311A 2.435794 312A 2.441549 313A 2.455045 314A 2.462934 315A 2.466638 316A 2.481281 317A 2.492878 318A 2.504459 319A 2.505667 320A 2.532191 321A 2.546115 322A 2.597329 323A 2.613375 324A 2.623675 325A 2.660584 326A 2.686542 327A 2.706145 328A 2.713074 329A 2.763796 330A 2.806910 331A 2.807896 332A 2.818703 333A 2.875770 334A 2.931671 335A 2.958746 336A 3.000686 337A 3.011761 338A 3.041512 339A 3.215187 340A 3.261565 341A 3.295156 342A 3.344537 343A 3.391499 344A 3.507866 345A 3.552995 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99943366451510 => Energetics <= Nuclear Repulsion Energy = 1323.7986608334012999 One-Electron Energy = -3788.9563614195708396 Two-Electron Energy = 1706.0877438045301915 DFT Exchange-Correlation Energy = -97.9294768828756048 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994336645149815 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 : 3.8238790 -2.3120502 1.5118288 Dipole Y : -0.0689978 -1.4685877 -1.5375855 Dipole Z : -0.1849622 0.1235777 -0.0613845 Magnitude : 2.1572120 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:29:59 2023 Module time: user time = 144.10 seconds = 2.40 minutes system time = 0.78 seconds = 0.01 minutes total time = 145 seconds = 2.42 minutes Total time: user time = 14237.08 seconds = 237.28 minutes system time = 90.33 seconds = 1.51 minutes total time = 14350 seconds = 239.17 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:29:59 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.236679354987 -0.064921308516 0.026817123379 12.000000000000 C -3.634770941327 0.040449588870 0.032260134481 12.000000000000 C -3.378439917828 2.502223856387 0.044093244493 12.000000000000 C -4.235480258227 1.305811043090 0.045156670789 12.000000000000 C -2.016401181959 2.331887364735 0.028288842973 12.000000000000 H -6.463360588102 1.127249292121 0.081815212626 1.007825032230 H -6.440858292875 3.807036451478 0.095057710761 1.007825032230 N -1.565889505309 -1.248322019419 0.062117391739 14.003074004430 N -1.475910136557 1.079307419643 0.018236712276 14.003074004430 H -3.920270448493 4.690180226223 0.063648737335 1.007825032230 C -5.552656896219 3.174190128793 0.076885704119 12.000000000000 H -1.293625644792 3.148664234634 0.022157892651 1.007825032230 H -4.229503076839 -0.875227167253 0.037454434340 1.007825032230 C -5.575047224691 1.756291042906 0.067794798407 12.000000000000 C -4.235452237837 3.648508266250 0.062701543701 12.000000000000 H -0.443920051789 0.983219608356 -0.021881051436 1.007825032230 H -2.102198387671 -2.092219011527 -0.081881100075 1.007825032230 H -0.538207012942 -1.296387735785 -0.035845605476 1.007825032230 C 2.009248124761 -0.120961815670 -0.103738924492 12.000000000000 C 3.480435651734 -0.030642329719 -0.098648570622 12.000000000000 C 3.521633442406 -2.456496245334 -0.005310807940 12.000000000000 C 4.217017173510 -1.174896972758 -0.051077102516 12.000000000000 C 2.102767721266 -2.458900996657 -0.019878622877 12.000000000000 H 1.561569209303 -3.414366288960 0.012033308526 1.007825032230 H 3.909079171374 0.972591323857 -0.135065347585 1.007825032230 O 1.329209613882 0.920337477718 -0.134421607090 15.994914619570 N 1.366766366709 -1.367581239765 -0.067122824445 14.003074004430 C 5.648892424826 -1.464817129844 -0.026693165298 12.000000000000 C 4.483750650444 -3.457736615157 0.044779435242 12.000000000000 C 5.792239726038 -2.831262812199 0.029169348949 12.000000000000 H 6.444620929711 -0.721946841108 -0.050950385473 1.007825032230 H 6.736996984006 -3.372980264387 0.058435311984 1.007825032230 H 4.301407552482 -4.531836304397 0.087571377916 1.007825032230 Nuclear repulsion = 1323.798660833401300 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682357 Total Blocks = 5011 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000333170621 0.000196145244 0.000036076661 2 0.000048905907 -0.000185451246 -0.000097890134 3 0.000006099311 -0.000121296055 -0.000089095790 4 0.000047761824 -0.000056045517 -0.000102599139 5 -0.000217464294 0.000138409622 0.000114862119 6 0.000081239695 0.000161439357 0.000206713533 7 0.000101826124 -0.000135627294 0.000036558455 8 -0.000230591592 -0.000287322999 0.000167687472 9 -0.000118930876 0.000256969548 -0.000059755813 10 -0.000282074211 -0.000037116371 -0.000078664680 11 -0.000063157925 0.000255752736 -0.000144829865 12 0.000042041696 -0.000039788053 0.000140578531 13 0.000080640590 0.000021883289 -0.000221764554 14 -0.000314767632 -0.000182598649 0.000179968730 15 0.000048333985 0.000152786914 0.000117077864 16 -0.000020079121 -0.000108506943 -0.000053629835 17 0.000113078620 0.000021315999 0.000003342018 18 0.000069333248 0.000230961259 -0.000101732291 19 -0.000259633015 -0.000018588442 -0.000651853992 20 -0.000042520555 -0.000064024835 0.000426005725 21 0.000230578268 -0.000026788765 0.000324229892 22 0.000325758262 -0.000205653051 -0.000283441479 23 0.000006148405 -0.000031675979 -0.000140075087 24 -0.000272447389 -0.000289241197 -0.000030249193 25 -0.000167399340 -0.000055090187 -0.000095289940 26 -0.000018376971 0.000291457468 0.000007259215 27 0.000512073054 0.000080728195 0.000190630152 28 -0.000029979122 -0.000177937966 0.000280515785 29 -0.000198968744 0.000137702986 0.000177178260 30 -0.000097906330 -0.000257091013 -0.000208514114 31 0.000129437460 0.000178102503 -0.000044916645 32 -0.000044145081 0.000146262086 -0.000036274801 33 0.000071337351 -0.000057201335 0.000027485846 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:31:01 2023 Module time: user time = 61.17 seconds = 1.02 minutes system time = 0.55 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 14298.25 seconds = 238.30 minutes system time = 90.88 seconds = 1.51 minutes total time = 14412 seconds = 240.20 minutes ----------------------------------------- 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 -4.22671141 -0.12268349 0.05067702 6.000000 12.000000 -6.86872161 0.07643864 0.06096282 6.000000 12.000000 -6.38432618 4.72851779 0.08332416 6.000000 12.000000 -8.00389770 2.46762524 0.08533374 6.000000 12.000000 -3.81044599 4.40662847 0.05345817 1.000000 1.007825 -12.21398136 2.13019244 0.15460834 1.000000 1.007825 -12.17145819 7.19425624 0.17963304 7.000000 14.003074 -2.95910231 -2.35898673 0.11738486 7.000000 14.003074 -2.78906594 2.03959543 0.03446239 1.000000 1.007825 -7.40823749 8.86315611 0.12027868 6.000000 12.000000 -10.49300080 5.99835001 0.14529292 1.000000 1.007825 -2.44459818 5.95011306 0.04187235 1.000000 1.007825 -7.99260246 -1.65393964 0.07077862 6.000000 12.000000 -10.53531239 3.31890907 0.12811360 6.000000 12.000000 -8.00384475 6.89468139 0.11848875 1.000000 1.007825 -0.83888732 1.85801578 -0.04134919 1.000000 1.007825 -3.97257921 -3.95372093 -0.15473285 1.000000 1.007825 -1.01706385 -2.44981777 -0.06773838 6.000000 12.000000 3.79692867 -0.22858470 -0.19603816 6.000000 12.000000 6.57707018 -0.05790561 -0.18641878 6.000000 12.000000 6.65492272 -4.64210513 -0.01003597 6.000000 12.000000 7.96900752 -2.22023350 -0.09652174 6.000000 12.000000 3.97365510 -4.64664945 -0.03756515 1.000000 1.007825 2.95093813 -6.45221718 0.02273966 1.000000 1.007825 7.38708904 1.83793123 -0.25523652 8.000000 15.994915 2.51184213 1.73918578 -0.25402002 7.000000 14.003074 2.58281411 -2.58435400 -0.12684375 6.000000 12.000000 10.67485960 -2.76810320 -0.05044277 6.000000 12.000000 8.47306074 -6.53417522 0.08462087 6.000000 12.000000 10.94574674 -5.35031130 0.05512208 1.000000 1.007825 12.17856854 -1.36428181 -0.09628227 1.000000 1.007825 12.73107921 -6.37400893 0.11042674 1.000000 1.007825 8.12848223 -8.56392946 0.16548592 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.226711 -2.236679 Y(1) = -0.122683 -0.064921 Z(1) = 0.050677 0.026817 X(2) = -6.868722 -3.634771 Y(2) = 0.076439 0.040450 Z(2) = 0.060963 0.032260 X(3) = -6.384326 -3.378440 Y(3) = 4.728518 2.502224 Z(3) = 0.083324 0.044093 X(4) = -8.003898 -4.235480 Y(4) = 2.467625 1.305811 Z(4) = 0.085334 0.045157 X(5) = -3.810446 -2.016401 Y(5) = 4.406628 2.331887 Z(5) = 0.053458 0.028289 X(6) = -12.213981 -6.463361 Y(6) = 2.130192 1.127249 Z(6) = 0.154608 0.081815 X(7) = -12.171458 -6.440858 Y(7) = 7.194256 3.807036 Z(7) = 0.179633 0.095058 X(8) = -2.959102 -1.565890 Y(8) = -2.358987 -1.248322 Z(8) = 0.117385 0.062117 X(9) = -2.789066 -1.475910 Y(9) = 2.039595 1.079307 Z(9) = 0.034462 0.018237 X(10) = -7.408237 -3.920270 Y(10) = 8.863156 4.690180 Z(10) = 0.120279 0.063649 X(11) = -10.493001 -5.552657 Y(11) = 5.998350 3.174190 Z(11) = 0.145293 0.076886 X(12) = -2.444598 -1.293626 Y(12) = 5.950113 3.148664 Z(12) = 0.041872 0.022158 X(13) = -7.992602 -4.229503 Y(13) = -1.653940 -0.875227 Z(13) = 0.070779 0.037454 X(14) = -10.535312 -5.575047 Y(14) = 3.318909 1.756291 Z(14) = 0.128114 0.067795 X(15) = -8.003845 -4.235452 Y(15) = 6.894681 3.648508 Z(15) = 0.118489 0.062702 X(16) = -0.838887 -0.443920 Y(16) = 1.858016 0.983220 Z(16) = -0.041349 -0.021881 X(17) = -3.972579 -2.102198 Y(17) = -3.953721 -2.092219 Z(17) = -0.154733 -0.081881 X(18) = -1.017064 -0.538207 Y(18) = -2.449818 -1.296388 Z(18) = -0.067738 -0.035846 X(19) = 3.796929 2.009248 Y(19) = -0.228585 -0.120962 Z(19) = -0.196038 -0.103739 X(20) = 6.577070 3.480436 Y(20) = -0.057906 -0.030642 Z(20) = -0.186419 -0.098649 X(21) = 6.654923 3.521633 Y(21) = -4.642105 -2.456496 Z(21) = -0.010036 -0.005311 X(22) = 7.969008 4.217017 Y(22) = -2.220234 -1.174897 Z(22) = -0.096522 -0.051077 X(23) = 3.973655 2.102768 Y(23) = -4.646649 -2.458901 Z(23) = -0.037565 -0.019879 X(24) = 2.950938 1.561569 Y(24) = -6.452217 -3.414366 Z(24) = 0.022740 0.012033 X(25) = 7.387089 3.909079 Y(25) = 1.837931 0.972591 Z(25) = -0.255237 -0.135065 X(26) = 2.511842 1.329210 Y(26) = 1.739186 0.920337 Z(26) = -0.254020 -0.134422 X(27) = 2.582814 1.366766 Y(27) = -2.584354 -1.367581 Z(27) = -0.126844 -0.067123 X(28) = 10.674860 5.648892 Y(28) = -2.768103 -1.464817 Z(28) = -0.050443 -0.026693 X(29) = 8.473061 4.483751 Y(29) = -6.534175 -3.457737 Z(29) = 0.084621 0.044779 X(30) = 10.945747 5.792240 Y(30) = -5.350311 -2.831263 Z(30) = 0.055122 0.029169 X(31) = 12.178569 6.444621 Y(31) = -1.364282 -0.721947 Z(31) = -0.096282 -0.050950 X(32) = 12.731079 6.736997 Y(32) = -6.374009 -3.372980 Z(32) = 0.110427 0.058435 X(33) = 8.128482 4.301408 Y(33) = -8.563929 -4.531836 Z(33) = 0.165486 0.087571 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.23668 -0.00274 -0.00150 -2.23818 Y(1) -0.06492 -0.00162 -0.00000 -0.06492 Z(1) 0.02682 -0.00030 -0.00058 0.02624 X(2) -3.63477 -0.00040 -0.00133 -3.63610 Y(2) 0.04045 0.00153 0.00032 0.04077 Z(2) 0.03226 0.00081 -0.00006 0.03220 X(3) -3.37844 -0.00005 0.00033 -3.37811 Y(3) 2.50222 0.00100 0.00014 2.50237 Z(3) 0.04409 0.00073 0.00010 0.04419 X(4) -4.23548 -0.00039 -0.00017 -4.23565 Y(4) 1.30581 0.00046 0.00068 1.30649 Z(4) 0.04516 0.00085 -0.00012 0.04503 X(5) -2.01640 0.00179 0.00022 -2.01618 Y(5) 2.33189 -0.00114 -0.00042 2.33147 Z(5) 0.02829 -0.00095 -0.00068 0.02761 X(6) -6.46336 -0.00067 0.00027 -6.46309 Y(6) 1.12725 -0.00133 -0.00037 1.12688 Z(6) 0.08182 -0.00170 -0.00163 0.08018 X(7) -6.44086 -0.00084 0.00065 -6.44020 Y(7) 3.80704 0.00112 0.00103 3.80807 Z(7) 0.09506 -0.00030 -0.00034 0.09472 X(8) -1.56589 0.00190 -0.00123 -1.56712 Y(8) -1.24832 0.00237 0.00052 -1.24780 Z(8) 0.06212 -0.00138 -0.00084 0.06128 X(9) -1.47591 0.00098 -0.00040 -1.47631 Y(9) 1.07931 -0.00212 -0.00060 1.07871 Z(9) 0.01824 0.00049 -0.00075 0.01748 X(10) -3.92027 0.00232 0.00240 -3.91787 Y(10) 4.69018 0.00031 -0.00002 4.69016 Z(10) 0.06365 0.00065 0.00122 0.06487 X(11) -5.55266 0.00052 0.00041 -5.55224 Y(11) 3.17419 -0.00211 0.00052 3.17471 Z(11) 0.07689 0.00119 0.00024 0.07713 X(12) -1.29363 -0.00035 -0.00006 -1.29368 Y(12) 3.14866 0.00033 -0.00035 3.14832 Z(12) 0.02216 -0.00116 -0.00070 0.02145 X(13) -4.22950 -0.00066 -0.00179 -4.23129 Y(13) -0.87523 -0.00018 0.00032 -0.87490 Z(13) 0.03745 0.00183 0.00128 0.03873 X(14) -5.57505 0.00259 0.00006 -5.57498 Y(14) 1.75629 0.00150 0.00051 1.75680 Z(14) 0.06779 -0.00148 -0.00053 0.06726 X(15) -4.23545 -0.00040 0.00061 -4.23485 Y(15) 3.64851 -0.00126 0.00032 3.64882 Z(15) 0.06270 -0.00096 0.00063 0.06333 X(16) -0.44392 0.00017 -0.00033 -0.44425 Y(16) 0.98322 0.00089 -0.00069 0.98253 Z(16) -0.02188 0.00044 0.00057 -0.02132 X(17) -2.10220 -0.00093 -0.00124 -2.10344 Y(17) -2.09222 -0.00018 0.00017 -2.09205 Z(17) -0.08188 -0.00003 0.00283 -0.07905 X(18) -0.53821 -0.00057 -0.00126 -0.53947 Y(18) -1.29639 -0.00190 -0.00100 -1.29739 Z(18) -0.03585 0.00084 0.00176 -0.03408 X(19) 2.00925 0.00214 -0.00003 2.00922 Y(19) -0.12096 0.00015 -0.00118 -0.12215 Z(19) -0.10374 0.00537 0.00207 -0.10167 X(20) 3.48044 0.00035 -0.00002 3.48041 Y(20) -0.03064 0.00053 0.00010 -0.03054 Z(20) -0.09865 -0.00351 -0.00075 -0.09940 X(21) 3.52163 -0.00190 0.00047 3.52210 Y(21) -2.45650 0.00022 0.00019 -2.45631 Z(21) -0.00531 -0.00267 -0.00085 -0.00616 X(22) 4.21702 -0.00268 -0.00017 4.21685 Y(22) -1.17490 0.00169 0.00034 -1.17456 Z(22) -0.05108 0.00234 0.00049 -0.05059 X(23) 2.10277 -0.00005 0.00063 2.10340 Y(23) -2.45890 0.00026 -0.00012 -2.45902 Z(23) -0.01988 0.00115 0.00028 -0.01959 X(24) 1.56157 0.00224 0.00172 1.56329 Y(24) -3.41437 0.00238 -0.00003 -3.41440 Z(24) 0.01203 0.00025 0.00105 0.01308 X(25) 3.90908 0.00138 0.00103 3.91011 Y(25) 0.97259 0.00045 -0.00002 0.97257 Z(25) -0.13507 0.00079 0.00101 -0.13406 X(26) 1.32921 0.00015 0.00009 1.32930 Y(26) 0.92034 -0.00240 -0.00138 0.91896 Z(26) -0.13442 -0.00006 0.00114 -0.13328 X(27) 1.36677 -0.00422 -0.00071 1.36605 Y(27) -1.36758 -0.00067 -0.00096 -1.36855 Z(27) -0.06712 -0.00157 -0.00035 -0.06747 X(28) 5.64889 0.00025 -0.00030 5.64859 Y(28) -1.46482 0.00147 0.00087 -1.46394 Z(28) -0.02669 -0.00231 -0.00029 -0.02698 X(29) 4.48375 0.00164 0.00098 4.48473 Y(29) -3.45774 -0.00113 0.00049 -3.45725 Z(29) 0.04478 -0.00146 -0.00088 0.04390 X(30) 5.79224 0.00081 0.00084 5.79308 Y(30) -2.83126 0.00212 0.00099 -2.83028 Z(30) 0.02917 0.00172 0.00033 0.02950 X(31) 6.44462 -0.00107 -0.00101 6.44362 Y(31) -0.72195 -0.00147 0.00107 -0.72088 Z(31) -0.05095 0.00037 0.00023 -0.05072 X(32) 6.73700 0.00036 0.00074 6.73774 Y(32) -3.37298 -0.00121 0.00044 -3.37254 Z(32) 0.05844 0.00030 0.00017 0.05860 X(33) 4.30141 -0.00059 0.00074 4.30215 Y(33) -4.53184 0.00047 0.00055 -4.53129 Z(33) 0.08757 -0.00023 -0.00158 0.08599 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 57 -856.99943366 -1.13e-05 6.52e-04 1.83e-04 o 5.34e-03 1.64e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2381765211 -0.0649226742 0.0262358339 C -3.6361042697 0.0407690524 0.0322012798 C -3.3781077440 2.5023650529 0.0441943948 C -4.2356500490 1.3064901901 0.0450343124 C -2.0161807898 2.3314686173 0.0276056473 H -6.4630872430 1.1268808110 0.0801815195 H -6.4402042182 3.8080655839 0.0947155522 N -1.5671230997 -1.2478045115 0.0612759234 N -1.4763090651 1.0787075404 0.0174840440 H -3.9178666903 4.6901632362 0.0648733067 C -5.5522438546 3.1747072840 0.0771299115 H -1.2936835204 3.1483179467 0.0214549766 H -4.2312883245 -0.8749046122 0.0387302269 C -5.5749837822 1.7567988277 0.0672627817 C -4.2348463065 3.6488232964 0.0633329952 H -0.4442476801 0.9825274703 -0.0213153885 H -2.1034379416 -2.0920450265 -0.0790544941 H -0.5394717044 -1.2973850554 -0.0340827540 C 2.0092210695 -0.1221455495 -0.1016722507 C 3.4804148624 -0.0305416689 -0.0993985769 C 3.5221010917 -2.4563054740 -0.0061574173 C 4.2168505193 -1.1745573613 -0.0505899459 C 2.1034001131 -2.4590234790 -0.0195942962 H 1.5632895430 -3.4143989489 0.0130810035 H 3.9101079683 0.9725741418 -0.1340561197 O 1.3292995188 0.9189556366 -0.1332773789 N 1.3660525597 -1.3685456198 -0.0674717570 C 5.6485896098 -1.4639441839 -0.0269846702 C 4.4847256979 -3.4572455104 0.0439015599 C 5.7930831800 -2.8302775838 0.0294971130 H 6.4436150772 -0.7208815836 -0.0507238135 H 6.7377393510 -3.3725367727 0.0586010002 H 4.3021460164 -4.5312885817 0.0859895098 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.238111559807 -0.064957507584 0.026274712229 C -3.636039308395 0.040734219063 0.032240158134 C -3.378042782648 2.502330219549 0.044233273076 C -4.235585087646 1.306455356731 0.045073190676 C -2.016115828425 2.331433783918 0.027644525660 H -6.463022281630 1.126845977623 0.080220397773 H -6.440139256846 3.808030750562 0.094754430515 N -1.567058138414 -1.247839344833 0.061314801762 N -1.476244103745 1.078672707034 0.017522922349 H -3.917801728968 4.690128402849 0.064912185040 C -5.552178893223 3.174672450610 0.077168789819 H -1.293618559017 3.148283113385 0.021493854922 H -4.231223363135 -0.874939445542 0.038769105227 C -5.574918820840 1.756763994372 0.067301660001 C -4.234781345181 3.648788463096 0.063371873549 H -0.444182718774 0.982492636948 -0.021276510149 H -2.103372980293 -2.092079859870 -0.079015615778 H -0.539406743083 -1.297419888735 -0.034043875648 C 2.009286030830 -0.122180382822 -0.101633372369 C 3.480479823687 -0.030576502254 -0.099359698574 C 3.522166053081 -2.456340307388 -0.006118538995 C 4.216915480607 -1.174592194698 -0.050551067606 C 2.103465074479 -2.459058312382 -0.019555417891 H 1.563354504357 -3.414433782246 0.013119881820 H 3.910172929661 0.972539308422 -0.134017241333 O 1.329364480106 0.918920803239 -0.133238500532 N 1.366117521066 -1.368580453108 -0.067432878632 C 5.648654571120 -1.463979017249 -0.026945791902 C 4.484790659218 -3.457280343776 0.043940438184 C 5.793148141343 -2.830312417139 0.029535991367 H 6.443680038568 -0.720916416978 -0.050684935139 H 6.737804312363 -3.372571606005 0.058639878538 H 4.302210977753 -4.531323415012 0.086028388165 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:31:01 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.238111559807 -0.064957507584 0.026274712229 12.000000000000 C -3.636039308395 0.040734219063 0.032240158134 12.000000000000 C -3.378042782648 2.502330219549 0.044233273076 12.000000000000 C -4.235585087646 1.306455356731 0.045073190676 12.000000000000 C -2.016115828425 2.331433783918 0.027644525660 12.000000000000 H -6.463022281630 1.126845977623 0.080220397773 1.007825032230 H -6.440139256846 3.808030750562 0.094754430515 1.007825032230 N -1.567058138414 -1.247839344833 0.061314801762 14.003074004430 N -1.476244103745 1.078672707034 0.017522922349 14.003074004430 H -3.917801728968 4.690128402849 0.064912185040 1.007825032230 C -5.552178893223 3.174672450610 0.077168789819 12.000000000000 H -1.293618559017 3.148283113385 0.021493854922 1.007825032230 H -4.231223363135 -0.874939445542 0.038769105227 1.007825032230 C -5.574918820840 1.756763994372 0.067301660001 12.000000000000 C -4.234781345181 3.648788463096 0.063371873549 12.000000000000 H -0.444182718774 0.982492636948 -0.021276510149 1.007825032230 H -2.103372980293 -2.092079859870 -0.079015615778 1.007825032230 H -0.539406743083 -1.297419888735 -0.034043875648 1.007825032230 C 2.009286030830 -0.122180382822 -0.101633372369 12.000000000000 C 3.480479823687 -0.030576502254 -0.099359698574 12.000000000000 C 3.522166053081 -2.456340307388 -0.006118538995 12.000000000000 C 4.216915480607 -1.174592194698 -0.050551067606 12.000000000000 C 2.103465074479 -2.459058312382 -0.019555417891 12.000000000000 H 1.563354504357 -3.414433782246 0.013119881820 1.007825032230 H 3.910172929661 0.972539308422 -0.134017241333 1.007825032230 O 1.329364480106 0.918920803239 -0.133238500532 15.994914619570 N 1.366117521066 -1.368580453108 -0.067432878632 14.003074004430 C 5.648654571120 -1.463979017249 -0.026945791902 12.000000000000 C 4.484790659218 -3.457280343776 0.043940438184 12.000000000000 C 5.793148141343 -2.830312417139 0.029535991367 12.000000000000 H 6.443680038568 -0.720916416978 -0.050684935139 1.007825032230 H 6.737804312363 -3.372571606005 0.058639878538 1.007825032230 H 4.302210977753 -4.531323415012 0.086028388165 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04871 B = 0.00390 C = 0.00361 [cm^-1] Rotational constants: A = 1460.30545 B = 116.93783 C = 108.29570 [MHz] Nuclear repulsion = 1323.830601897808492 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682359 Total Blocks = 4999 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.029 GiB; user supplied 45.821 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46920 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3961 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.074 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1940847877E-04. Reciprocal condition number of the overlap matrix is 6.9884516776E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00022447149809 -8.57000e+02 1.68006e-05 @DF-RKS iter 1: -856.99943998249023 7.84489e-04 3.93745e-06 DIIS @DF-RKS iter 2: -856.99928714368684 1.52839e-04 3.24881e-05 DIIS @DF-RKS iter 3: -856.99943520659076 -1.48063e-04 7.36417e-06 DIIS @DF-RKS iter 4: -856.99944125630680 -6.04972e-06 1.48339e-06 DIIS @DF-RKS iter 5: -856.99944140910736 -1.52801e-07 6.36149e-07 DIIS @DF-RKS iter 6: -856.99944144366373 -3.45564e-08 1.76361e-07 DIIS @DF-RKS iter 7: -856.99944144562596 -1.96223e-09 8.69008e-08 DIIS @DF-RKS iter 8: -856.99944144597077 -3.44812e-10 2.90918e-08 DIIS @DF-RKS iter 9: -856.99944144606116 -9.03810e-11 7.84910e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000169891 ; deviation = 1.699e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135791 2A -14.379845 3A -14.342422 4A -14.336956 5A -10.297292 6A -10.274563 7A -10.255536 8A -10.235886 9A -10.222194 10A -10.218775 11A -10.217995 12A -10.209898 13A -10.208700 14A -10.201949 15A -10.186401 16A -10.184316 17A -10.177056 18A -10.170125 19A -10.164284 20A -10.158969 21A -1.047388 22A -0.992063 23A -0.938944 24A -0.904680 25A -0.883379 26A -0.850338 27A -0.788101 28A -0.767480 29A -0.749224 30A -0.739288 31A -0.693624 32A -0.679933 33A -0.644530 34A -0.635455 35A -0.604425 36A -0.590410 37A -0.570898 38A -0.564352 39A -0.541805 40A -0.536984 41A -0.513536 42A -0.498704 43A -0.493188 44A -0.478820 45A -0.473849 46A -0.455416 47A -0.447979 48A -0.439865 49A -0.437611 50A -0.433030 51A -0.431105 52A -0.406988 53A -0.401926 54A -0.387035 55A -0.384395 56A -0.369718 57A -0.367394 58A -0.361508 59A -0.351724 60A -0.334438 61A -0.331261 62A -0.319762 63A -0.297231 64A -0.279161 65A -0.268943 66A -0.249930 67A -0.237730 68A -0.215087 69A -0.153649 Virtual: 70A -0.139548 71A -0.035886 72A -0.026127 73A 0.025026 74A 0.031511 75A 0.056142 76A 0.059326 77A 0.070357 78A 0.079926 79A 0.086907 80A 0.088547 81A 0.098034 82A 0.101056 83A 0.107463 84A 0.117537 85A 0.118940 86A 0.135341 87A 0.145524 88A 0.150569 89A 0.161249 90A 0.167240 91A 0.168316 92A 0.196827 93A 0.204086 94A 0.222088 95A 0.235624 96A 0.248583 97A 0.253061 98A 0.268887 99A 0.281809 100A 0.286450 101A 0.297810 102A 0.306837 103A 0.318225 104A 0.323384 105A 0.347802 106A 0.371046 107A 0.380676 108A 0.386797 109A 0.392802 110A 0.402870 111A 0.413396 112A 0.415249 113A 0.424628 114A 0.431455 115A 0.441747 116A 0.453767 117A 0.460468 118A 0.471374 119A 0.473142 120A 0.478097 121A 0.483272 122A 0.483393 123A 0.489669 124A 0.494646 125A 0.500755 126A 0.504829 127A 0.510199 128A 0.510637 129A 0.512760 130A 0.520443 131A 0.523405 132A 0.539499 133A 0.540459 134A 0.548535 135A 0.551597 136A 0.563013 137A 0.564966 138A 0.583588 139A 0.587615 140A 0.596387 141A 0.597612 142A 0.606554 143A 0.613961 144A 0.618541 145A 0.619571 146A 0.630232 147A 0.644048 148A 0.652412 149A 0.662161 150A 0.676993 151A 0.681614 152A 0.683877 153A 0.693961 154A 0.698588 155A 0.701946 156A 0.704225 157A 0.717689 158A 0.721062 159A 0.725524 160A 0.735266 161A 0.758501 162A 0.770995 163A 0.802199 164A 0.811754 165A 0.814292 166A 0.831413 167A 0.836275 168A 0.848164 169A 0.857639 170A 0.865516 171A 0.877105 172A 0.886182 173A 0.891076 174A 0.898574 175A 0.912900 176A 0.917963 177A 0.922040 178A 0.926777 179A 0.942024 180A 0.957719 181A 0.962927 182A 0.964741 183A 0.989695 184A 0.993566 185A 1.001695 186A 1.009677 187A 1.016054 188A 1.019422 189A 1.030003 190A 1.033685 191A 1.038982 192A 1.040451 193A 1.048772 194A 1.052435 195A 1.060030 196A 1.064800 197A 1.076703 198A 1.100222 199A 1.111943 200A 1.119279 201A 1.129753 202A 1.151818 203A 1.157323 204A 1.172523 205A 1.181722 206A 1.184638 207A 1.191305 208A 1.201148 209A 1.228887 210A 1.242533 211A 1.244285 212A 1.291942 213A 1.299757 214A 1.314183 215A 1.323925 216A 1.347173 217A 1.365196 218A 1.382669 219A 1.392405 220A 1.407342 221A 1.417248 222A 1.423530 223A 1.437409 224A 1.443457 225A 1.452271 226A 1.471590 227A 1.474646 228A 1.495339 229A 1.498683 230A 1.508097 231A 1.514371 232A 1.524745 233A 1.528809 234A 1.539673 235A 1.545804 236A 1.554093 237A 1.558834 238A 1.559806 239A 1.575091 240A 1.589787 241A 1.597733 242A 1.612290 243A 1.614481 244A 1.620848 245A 1.628139 246A 1.634295 247A 1.639001 248A 1.662020 249A 1.672486 250A 1.678726 251A 1.683290 252A 1.687079 253A 1.688626 254A 1.694578 255A 1.699332 256A 1.704944 257A 1.735598 258A 1.739244 259A 1.745876 260A 1.746332 261A 1.777860 262A 1.782350 263A 1.782618 264A 1.795829 265A 1.801163 266A 1.805290 267A 1.817255 268A 1.820405 269A 1.829281 270A 1.849470 271A 1.869756 272A 1.871782 273A 1.879082 274A 1.884445 275A 1.902793 276A 1.906892 277A 1.935332 278A 1.937281 279A 1.962256 280A 1.976901 281A 2.009536 282A 2.026248 283A 2.036798 284A 2.045900 285A 2.057415 286A 2.060581 287A 2.069692 288A 2.080891 289A 2.093333 290A 2.107624 291A 2.119984 292A 2.134879 293A 2.139045 294A 2.149055 295A 2.160025 296A 2.170956 297A 2.178213 298A 2.195923 299A 2.205073 300A 2.222325 301A 2.242607 302A 2.250914 303A 2.255633 304A 2.274361 305A 2.286653 306A 2.321374 307A 2.372274 308A 2.383445 309A 2.397720 310A 2.423877 311A 2.435976 312A 2.441483 313A 2.455235 314A 2.462896 315A 2.466816 316A 2.480871 317A 2.492997 318A 2.504595 319A 2.506043 320A 2.532134 321A 2.546068 322A 2.596936 323A 2.613486 324A 2.623943 325A 2.660802 326A 2.685981 327A 2.706438 328A 2.713399 329A 2.764070 330A 2.807186 331A 2.807878 332A 2.818990 333A 2.875743 334A 2.932073 335A 2.959043 336A 3.000553 337A 3.011470 338A 3.041595 339A 3.215390 340A 3.261624 341A 3.296061 342A 3.344980 343A 3.392074 344A 3.507859 345A 3.553438 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99944144606116 => Energetics <= Nuclear Repulsion Energy = 1323.8306018978084921 One-Electron Energy = -3789.0198142836175066 Two-Electron Energy = 1706.1200758806805879 DFT Exchange-Correlation Energy = -97.9303049409329844 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994414460611551 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 : 3.8239481 -2.3094888 1.5144593 Dipole Y : -0.0711523 -1.4679741 -1.5391264 Dipole Z : -0.1868852 0.1295411 -0.0573441 Magnitude : 2.1600429 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:33:18 2023 Module time: user time = 135.95 seconds = 2.27 minutes system time = 0.69 seconds = 0.01 minutes total time = 137 seconds = 2.28 minutes Total time: user time = 14434.47 seconds = 240.57 minutes system time = 91.57 seconds = 1.53 minutes total time = 14549 seconds = 242.48 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:33:18 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.238111559807 -0.064957507584 0.026274712229 12.000000000000 C -3.636039308395 0.040734219063 0.032240158134 12.000000000000 C -3.378042782648 2.502330219549 0.044233273076 12.000000000000 C -4.235585087646 1.306455356731 0.045073190676 12.000000000000 C -2.016115828425 2.331433783918 0.027644525660 12.000000000000 H -6.463022281630 1.126845977623 0.080220397773 1.007825032230 H -6.440139256846 3.808030750562 0.094754430515 1.007825032230 N -1.567058138414 -1.247839344833 0.061314801762 14.003074004430 N -1.476244103745 1.078672707034 0.017522922349 14.003074004430 H -3.917801728968 4.690128402849 0.064912185040 1.007825032230 C -5.552178893223 3.174672450610 0.077168789819 12.000000000000 H -1.293618559017 3.148283113385 0.021493854922 1.007825032230 H -4.231223363135 -0.874939445542 0.038769105227 1.007825032230 C -5.574918820840 1.756763994372 0.067301660001 12.000000000000 C -4.234781345181 3.648788463096 0.063371873549 12.000000000000 H -0.444182718774 0.982492636948 -0.021276510149 1.007825032230 H -2.103372980293 -2.092079859870 -0.079015615778 1.007825032230 H -0.539406743083 -1.297419888735 -0.034043875648 1.007825032230 C 2.009286030830 -0.122180382822 -0.101633372369 12.000000000000 C 3.480479823687 -0.030576502254 -0.099359698574 12.000000000000 C 3.522166053081 -2.456340307388 -0.006118538995 12.000000000000 C 4.216915480607 -1.174592194698 -0.050551067606 12.000000000000 C 2.103465074479 -2.459058312382 -0.019555417891 12.000000000000 H 1.563354504357 -3.414433782246 0.013119881820 1.007825032230 H 3.910172929661 0.972539308422 -0.134017241333 1.007825032230 O 1.329364480106 0.918920803239 -0.133238500532 15.994914619570 N 1.366117521066 -1.368580453108 -0.067432878632 14.003074004430 C 5.648654571120 -1.463979017249 -0.026945791902 12.000000000000 C 4.484790659218 -3.457280343776 0.043940438184 12.000000000000 C 5.793148141343 -2.830312417139 0.029535991367 12.000000000000 H 6.443680038568 -0.720916416978 -0.050684935139 1.007825032230 H 6.737804312363 -3.372571606005 0.058639878538 1.007825032230 H 4.302210977753 -4.531323415012 0.086028388165 1.007825032230 Nuclear repulsion = 1323.830601897808492 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682359 Total Blocks = 4999 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000103218977 0.000100396182 -0.000040291130 2 -0.000023626196 0.000001425305 -0.000114825468 3 0.000094079407 -0.000094466022 -0.000064193839 4 0.000082629784 0.000091124350 -0.000066006234 5 -0.000099021799 0.000094108908 0.000033343103 6 -0.000056939598 -0.000044091916 0.000184123847 7 0.000067890375 -0.000084176289 0.000005872938 8 -0.000154490895 0.000068458084 0.000128642748 9 0.000011945408 0.000061062182 -0.000053803754 10 -0.000095318026 0.000056398396 -0.000069445342 11 -0.000003575557 0.000058091902 -0.000082549216 12 -0.000072915264 -0.000060517215 0.000140654028 13 -0.000006451366 -0.000137938251 -0.000166869639 14 -0.000104226517 -0.000174091149 0.000139028607 15 -0.000076859179 0.000103482690 0.000127987356 16 0.000026643152 -0.000009502785 0.000015337853 17 0.000222274920 0.000184972050 0.000015269529 18 -0.000020982800 0.000058859174 -0.000040108946 19 -0.000160779334 -0.000279594972 0.000194522023 20 -0.000023450101 -0.000019824675 -0.000127605858 21 0.000154039467 -0.000022115789 0.000063753418 22 0.000100643998 -0.000060236335 0.000093853432 23 0.000102838477 -0.000002154572 0.000016359052 24 -0.000069156575 0.000060523420 0.000023601779 25 0.000072798369 0.000060403931 -0.000003045972 26 0.000225950532 -0.000039528098 -0.000225331520 27 -0.000022753312 0.000072016656 -0.000246041837 28 -0.000151306196 -0.000012025055 0.000082721748 29 -0.000073816861 0.000055748234 0.000118689398 30 0.000064683593 -0.000104506374 -0.000034331689 31 -0.000079361605 -0.000020446419 -0.000026694149 32 0.000020590886 -0.000013226049 -0.000045085593 33 0.000023169496 -0.000014850333 0.000017583251 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:34:20 2023 Module time: user time = 60.67 seconds = 1.01 minutes system time = 0.54 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 14495.15 seconds = 241.59 minutes system time = 92.11 seconds = 1.54 minutes total time = 14611 seconds = 243.52 minutes ----------------------------------------- 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 -4.22941789 -0.12275190 0.04965201 6.000000 12.000000 -6.87111847 0.07697652 0.06092507 6.000000 12.000000 -6.38357570 4.72871879 0.08358877 6.000000 12.000000 -8.00409580 2.46884282 0.08517599 6.000000 12.000000 -3.80990675 4.40577133 0.05224058 1.000000 1.007825 -12.21334206 2.12943028 0.15159458 1.000000 1.007825 -12.17009941 7.19613520 0.17905992 7.000000 14.003074 -2.96131070 -2.35807461 0.11586818 7.000000 14.003074 -2.78969705 2.03839600 0.03311352 1.000000 1.007825 -7.40357228 8.86305817 0.12266625 6.000000 12.000000 -10.49209751 5.99926147 0.14582788 1.000000 1.007825 -2.44458479 5.94939285 0.04061750 1.000000 1.007825 -7.99585333 -1.65339593 0.07326299 6.000000 12.000000 -10.53506974 3.31980282 0.12718171 6.000000 12.000000 -8.00257694 6.89521088 0.11975549 1.000000 1.007825 -0.83938369 1.85664200 -0.04020678 1.000000 1.007825 -3.97479887 -3.95345797 -0.14931787 1.000000 1.007825 -1.01933101 -2.45176826 -0.06433360 6.000000 12.000000 3.79700031 -0.23088746 -0.19205924 6.000000 12.000000 6.57715365 -0.05778122 -0.18776262 6.000000 12.000000 6.65592921 -4.64181045 -0.01156236 6.000000 12.000000 7.96881535 -2.21965756 -0.09552767 6.000000 12.000000 3.97497291 -4.64694674 -0.03695438 1.000000 1.007825 2.95431185 -6.45234472 0.02479298 1.000000 1.007825 7.38915594 1.83783294 -0.25325588 8.000000 15.994915 2.51213479 1.73650865 -0.25178428 7.000000 14.003074 2.58158797 -2.58624224 -0.12742967 6.000000 12.000000 10.67441012 -2.76651940 -0.05092017 6.000000 12.000000 8.47502608 -6.53331299 0.08303539 6.000000 12.000000 10.94746339 -5.34851532 0.05581493 1.000000 1.007825 12.17679051 -1.36233459 -0.09578065 1.000000 1.007825 12.73260484 -6.37323667 0.11081331 1.000000 1.007825 8.13000048 -8.56296024 0.16257009 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.229418 -2.238112 Y(1) = -0.122752 -0.064958 Z(1) = 0.049652 0.026275 X(2) = -6.871118 -3.636039 Y(2) = 0.076977 0.040734 Z(2) = 0.060925 0.032240 X(3) = -6.383576 -3.378043 Y(3) = 4.728719 2.502330 Z(3) = 0.083589 0.044233 X(4) = -8.004096 -4.235585 Y(4) = 2.468843 1.306455 Z(4) = 0.085176 0.045073 X(5) = -3.809907 -2.016116 Y(5) = 4.405771 2.331434 Z(5) = 0.052241 0.027645 X(6) = -12.213342 -6.463022 Y(6) = 2.129430 1.126846 Z(6) = 0.151595 0.080220 X(7) = -12.170099 -6.440139 Y(7) = 7.196135 3.808031 Z(7) = 0.179060 0.094754 X(8) = -2.961311 -1.567058 Y(8) = -2.358075 -1.247839 Z(8) = 0.115868 0.061315 X(9) = -2.789697 -1.476244 Y(9) = 2.038396 1.078673 Z(9) = 0.033114 0.017523 X(10) = -7.403572 -3.917802 Y(10) = 8.863058 4.690128 Z(10) = 0.122666 0.064912 X(11) = -10.492098 -5.552179 Y(11) = 5.999261 3.174672 Z(11) = 0.145828 0.077169 X(12) = -2.444585 -1.293619 Y(12) = 5.949393 3.148283 Z(12) = 0.040617 0.021494 X(13) = -7.995853 -4.231223 Y(13) = -1.653396 -0.874939 Z(13) = 0.073263 0.038769 X(14) = -10.535070 -5.574919 Y(14) = 3.319803 1.756764 Z(14) = 0.127182 0.067302 X(15) = -8.002577 -4.234781 Y(15) = 6.895211 3.648788 Z(15) = 0.119755 0.063372 X(16) = -0.839384 -0.444183 Y(16) = 1.856642 0.982493 Z(16) = -0.040207 -0.021277 X(17) = -3.974799 -2.103373 Y(17) = -3.953458 -2.092080 Z(17) = -0.149318 -0.079016 X(18) = -1.019331 -0.539407 Y(18) = -2.451768 -1.297420 Z(18) = -0.064334 -0.034044 X(19) = 3.797000 2.009286 Y(19) = -0.230887 -0.122180 Z(19) = -0.192059 -0.101633 X(20) = 6.577154 3.480480 Y(20) = -0.057781 -0.030577 Z(20) = -0.187763 -0.099360 X(21) = 6.655929 3.522166 Y(21) = -4.641810 -2.456340 Z(21) = -0.011562 -0.006119 X(22) = 7.968815 4.216915 Y(22) = -2.219658 -1.174592 Z(22) = -0.095528 -0.050551 X(23) = 3.974973 2.103465 Y(23) = -4.646947 -2.459058 Z(23) = -0.036954 -0.019555 X(24) = 2.954312 1.563355 Y(24) = -6.452345 -3.414434 Z(24) = 0.024793 0.013120 X(25) = 7.389156 3.910173 Y(25) = 1.837833 0.972539 Z(25) = -0.253256 -0.134017 X(26) = 2.512135 1.329364 Y(26) = 1.736509 0.918921 Z(26) = -0.251784 -0.133239 X(27) = 2.581588 1.366118 Y(27) = -2.586242 -1.368580 Z(27) = -0.127430 -0.067433 X(28) = 10.674410 5.648655 Y(28) = -2.766519 -1.463979 Z(28) = -0.050920 -0.026946 X(29) = 8.475026 4.484791 Y(29) = -6.533313 -3.457280 Z(29) = 0.083035 0.043940 X(30) = 10.947463 5.793148 Y(30) = -5.348515 -2.830312 Z(30) = 0.055815 0.029536 X(31) = 12.176791 6.443680 Y(31) = -1.362335 -0.720916 Z(31) = -0.095781 -0.050685 X(32) = 12.732605 6.737804 Y(32) = -6.373237 -3.372572 Z(32) = 0.110813 0.058640 X(33) = 8.130000 4.302211 Y(33) = -8.562960 -4.531323 Z(33) = 0.162570 0.086028 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.23811 0.00085 -0.00051 -2.23862 Y(1) -0.06496 -0.00083 -0.00047 -0.06543 Z(1) 0.02627 0.00033 -0.00044 0.02584 X(2) -3.63604 0.00019 -0.00049 -3.63653 Y(2) 0.04073 -0.00001 0.00039 0.04112 Z(2) 0.03224 0.00095 -0.00005 0.03219 X(3) -3.37804 -0.00078 0.00068 -3.37737 Y(3) 2.50233 0.00078 -0.00003 2.50230 Z(3) 0.04423 0.00053 0.00029 0.04452 X(4) -4.23559 -0.00068 0.00027 -4.23532 Y(4) 1.30646 -0.00075 0.00051 1.30697 Z(4) 0.04507 0.00054 -0.00027 0.04480 X(5) -2.01612 0.00082 0.00074 -2.01538 Y(5) 2.33143 -0.00078 -0.00037 2.33107 Z(5) 0.02764 -0.00027 -0.00088 0.02676 X(6) -6.46302 0.00047 0.00109 -6.46194 Y(6) 1.12685 0.00036 0.00016 1.12701 Z(6) 0.08022 -0.00152 -0.00257 0.07765 X(7) -6.44014 -0.00056 0.00089 -6.43925 Y(7) 3.80803 0.00069 0.00128 3.80931 Z(7) 0.09475 -0.00005 0.00005 0.09480 X(8) -1.56706 0.00127 -0.00079 -1.56785 Y(8) -1.24784 -0.00056 -0.00052 -1.24836 Z(8) 0.06131 -0.00106 -0.00077 0.06055 X(9) -1.47624 -0.00010 -0.00000 -1.47625 Y(9) 1.07867 -0.00050 -0.00069 1.07798 Z(9) 0.01752 0.00044 -0.00076 0.01677 X(10) -3.91780 0.00079 0.00295 -3.91485 Y(10) 4.69013 -0.00046 -0.00048 4.68965 Z(10) 0.06491 0.00057 0.00209 0.06700 X(11) -5.55218 0.00003 0.00081 -5.55136 Y(11) 3.17467 -0.00048 0.00091 3.17559 Z(11) 0.07717 0.00068 0.00076 0.07792 X(12) -1.29362 0.00060 0.00090 -1.29272 Y(12) 3.14828 0.00050 -0.00027 3.14802 Z(12) 0.02149 -0.00116 -0.00121 0.02029 X(13) -4.23122 0.00005 -0.00140 -4.23263 Y(13) -0.87494 0.00114 0.00096 -0.87398 Z(13) 0.03877 0.00137 0.00109 0.03986 X(14) -5.57492 0.00086 0.00055 -5.57437 Y(14) 1.75676 0.00143 0.00111 1.75787 Z(14) 0.06730 -0.00115 -0.00141 0.06589 X(15) -4.23478 0.00063 0.00122 -4.23356 Y(15) 3.64879 -0.00085 0.00011 3.64890 Z(15) 0.06337 -0.00105 0.00024 0.06362 X(16) -0.44418 -0.00022 -0.00001 -0.44420 Y(16) 0.98249 0.00008 -0.00084 0.98165 Z(16) -0.02128 -0.00013 0.00005 -0.02123 X(17) -2.10337 -0.00183 -0.00224 -2.10561 Y(17) -2.09208 -0.00152 -0.00080 -2.09288 Z(17) -0.07902 -0.00013 0.00478 -0.07424 X(18) -0.53941 0.00017 -0.00044 -0.53984 Y(18) -1.29742 -0.00048 -0.00126 -1.29868 Z(18) -0.03404 0.00033 0.00266 -0.03138 X(19) 2.00929 0.00132 -0.00031 2.00897 Y(19) -0.12218 0.00230 -0.00032 -0.12250 Z(19) -0.10163 -0.00160 0.00063 -0.10100 X(20) 3.48048 0.00019 -0.00058 3.47990 Y(20) -0.03058 0.00016 -0.00003 -0.03060 Z(20) -0.09936 0.00105 0.00065 -0.09871 X(21) 3.52217 -0.00127 0.00008 3.52224 Y(21) -2.45634 0.00018 -0.00012 -2.45646 Z(21) -0.00612 -0.00053 -0.00096 -0.00708 X(22) 4.21692 -0.00083 -0.00054 4.21638 Y(22) -1.17459 0.00050 0.00013 -1.17447 Z(22) -0.05055 -0.00077 0.00007 -0.05048 X(23) 2.10347 -0.00085 0.00014 2.10361 Y(23) -2.45906 0.00002 -0.00067 -2.45973 Z(23) -0.01956 -0.00013 0.00035 -0.01920 X(24) 1.56335 0.00057 0.00154 1.56490 Y(24) -3.41443 -0.00050 -0.00140 -3.41583 Z(24) 0.01312 -0.00019 0.00074 0.01386 X(25) 3.91017 -0.00060 -0.00030 3.90987 Y(25) 0.97254 -0.00050 -0.00028 0.97226 Z(25) -0.13402 0.00003 0.00119 -0.13283 X(26) 1.32936 -0.00186 -0.00189 1.32748 Y(26) 0.91892 0.00033 -0.00120 0.91772 Z(26) -0.13324 0.00186 0.00227 -0.13097 X(27) 1.36612 0.00019 -0.00009 1.36603 Y(27) -1.36858 -0.00059 -0.00078 -1.36936 Z(27) -0.06743 0.00203 0.00150 -0.06594 X(28) 5.64865 0.00125 -0.00011 5.64855 Y(28) -1.46398 0.00010 0.00128 -1.46270 Z(28) -0.02695 -0.00068 -0.00043 -0.02737 X(29) 4.48479 0.00061 0.00091 4.48570 Y(29) -3.45728 -0.00046 0.00055 -3.45673 Z(29) 0.04394 -0.00098 -0.00149 0.04245 X(30) 5.79315 -0.00053 0.00060 5.79375 Y(30) -2.83031 0.00086 0.00145 -2.82887 Z(30) 0.02954 0.00028 0.00021 0.02974 X(31) 6.44368 0.00065 -0.00097 6.44271 Y(31) -0.72092 0.00017 0.00221 -0.71871 Z(31) -0.05068 0.00022 0.00056 -0.05013 X(32) 6.73780 -0.00017 0.00065 6.73845 Y(32) -3.37257 0.00011 0.00153 -3.37104 Z(32) 0.05864 0.00037 0.00014 0.05878 X(33) 4.30221 -0.00019 0.00133 4.30354 Y(33) -4.53132 0.00012 0.00061 -4.53072 Z(33) 0.08603 -0.00014 -0.00195 0.08408 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 58 -856.99944145 -7.78e-06 2.80e-04 * 9.92e-05 o 9.03e-03 2.13e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2386193731 -0.0654315076 0.0258393840 C -3.6365250491 0.0411228469 0.0321883412 C -3.3773660921 2.5023027165 0.0445237525 C -4.2353183392 1.3069658227 0.0448027900 C -2.0153764388 2.3310657371 0.0267649765 H -6.4619370121 1.1270058992 0.0776527533 H -6.4392473366 3.8093127895 0.0948012500 N -1.5678522052 -1.2483603861 0.0605477386 N -1.4762455649 1.0779822025 0.0167657326 H -3.9148539494 4.6896488495 0.0670031686 C -5.5513644755 3.1755868402 0.0779248585 H -1.2927158831 3.1480157971 0.0202859085 H -4.2326254929 -0.8739832486 0.0398574276 C -5.5743729838 1.7578722177 0.0658933310 C -4.2335582394 3.6488964928 0.0636168417 H -0.4441976031 0.9816498608 -0.0212291388 H -2.1056118605 -2.0928756332 -0.0742354194 H -0.5398431765 -1.2986765183 -0.0313824036 C 2.0089737055 -0.1224970953 -0.1010040251 C 3.4799030166 -0.0306024088 -0.0987113515 C 3.5222438064 -2.4564633630 -0.0070794156 C 4.2163786207 -1.1744664857 -0.0504783913 C 2.1036060361 -2.4597256126 -0.0192023606 H 1.5648973877 -3.4158332441 0.0138616897 H 3.9098728920 0.9722584867 -0.1328255327 O 1.3274782796 0.9177194696 -0.1309691133 N 1.3660315116 -1.3693554593 -0.0659353389 C 5.6485470959 -1.4626973211 -0.0273718218 C 4.4857034080 -3.4567331706 0.0424521817 C 5.7937522691 -2.8288662520 0.0297419468 H 6.4427051048 -0.7187102164 -0.0501292598 H 6.7384528763 -3.3710441658 0.0587781125 H 4.3035405734 -4.5307162907 0.0840783364 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.238631519537 -0.065460127565 0.025797709197 C -3.636537195583 0.041094226990 0.032146666385 C -3.377378238553 2.502274096601 0.044482077671 C -4.235330485654 1.306937202757 0.044761115182 C -2.015388585244 2.331037117171 0.026723301680 H -6.461949158591 1.126977279222 0.077611078504 H -6.439259483076 3.809284169535 0.094759575193 N -1.567864351658 -1.248389006006 0.060506063808 N -1.476257711364 1.077953582534 0.016724057766 H -3.914866095820 4.689620229527 0.066961493818 C -5.551376621997 3.175558220227 0.077883183671 H -1.292728029552 3.147987177147 0.020244233692 H -4.232637639341 -0.874011868580 0.039815752808 C -5.574385130263 1.757843597757 0.065851656160 C -4.233570385840 3.648867872889 0.063575166839 H -0.444209749545 0.981621240841 -0.021270813588 H -2.105624006920 -2.092904253116 -0.074277094207 H -0.539855322996 -1.298705138235 -0.031424078455 C 2.008961559049 -0.122525715184 -0.101045699935 C 3.479890870160 -0.030631028771 -0.098753026346 C 3.522231659944 -2.456491982938 -0.007121090388 C 4.216366474285 -1.174495105658 -0.050520066159 C 2.103593889659 -2.459754232544 -0.019244035467 H 1.564885241216 -3.415861864022 0.013820014837 H 3.909860745526 0.972229866765 -0.132867207496 O 1.327466133128 0.917690849677 -0.131010788161 N 1.366019365126 -1.369384079270 -0.065977013747 C 5.648534949480 -1.462725941021 -0.027413496608 C 4.485691261592 -3.456761790530 0.042410506905 C 5.793740122616 -2.828894871967 0.029700272003 H 6.442692958383 -0.718738836338 -0.050170934666 H 6.738440729829 -3.371072785763 0.058736437693 H 4.303528426915 -4.530744910617 0.084036661572 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:34:20 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.238631519537 -0.065460127565 0.025797709197 12.000000000000 C -3.636537195583 0.041094226990 0.032146666385 12.000000000000 C -3.377378238553 2.502274096601 0.044482077671 12.000000000000 C -4.235330485654 1.306937202757 0.044761115182 12.000000000000 C -2.015388585244 2.331037117171 0.026723301680 12.000000000000 H -6.461949158591 1.126977279222 0.077611078504 1.007825032230 H -6.439259483076 3.809284169535 0.094759575193 1.007825032230 N -1.567864351658 -1.248389006006 0.060506063808 14.003074004430 N -1.476257711364 1.077953582534 0.016724057766 14.003074004430 H -3.914866095820 4.689620229527 0.066961493818 1.007825032230 C -5.551376621997 3.175558220227 0.077883183671 12.000000000000 H -1.292728029552 3.147987177147 0.020244233692 1.007825032230 H -4.232637639341 -0.874011868580 0.039815752808 1.007825032230 C -5.574385130263 1.757843597757 0.065851656160 12.000000000000 C -4.233570385840 3.648867872889 0.063575166839 12.000000000000 H -0.444209749545 0.981621240841 -0.021270813588 1.007825032230 H -2.105624006920 -2.092904253116 -0.074277094207 1.007825032230 H -0.539855322996 -1.298705138235 -0.031424078455 1.007825032230 C 2.008961559049 -0.122525715184 -0.101045699935 12.000000000000 C 3.479890870160 -0.030631028771 -0.098753026346 12.000000000000 C 3.522231659944 -2.456491982938 -0.007121090388 12.000000000000 C 4.216366474285 -1.174495105658 -0.050520066159 12.000000000000 C 2.103593889659 -2.459754232544 -0.019244035467 12.000000000000 H 1.564885241216 -3.415861864022 0.013820014837 1.007825032230 H 3.909860745526 0.972229866765 -0.132867207496 1.007825032230 O 1.327466133128 0.917690849677 -0.131010788161 15.994914619570 N 1.366019365126 -1.369384079270 -0.065977013747 14.003074004430 C 5.648534949480 -1.462725941021 -0.027413496608 12.000000000000 C 4.485691261592 -3.456761790530 0.042410506905 12.000000000000 C 5.793740122616 -2.828894871967 0.029700272003 12.000000000000 H 6.442692958383 -0.718738836338 -0.050170934666 1.007825032230 H 6.738440729829 -3.371072785763 0.058736437693 1.007825032230 H 4.303528426915 -4.530744910617 0.084036661572 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04871 B = 0.00390 C = 0.00361 [cm^-1] Rotational constants: A = 1460.39142 B = 116.94890 C = 108.30495 [MHz] Nuclear repulsion = 1323.873810341224271 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682369 Total Blocks = 5011 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.030 GiB; user supplied 45.821 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46920 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3894 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.073 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1928112170E-04. Reciprocal condition number of the overlap matrix is 6.9857319373E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99969426351504 -8.57000e+02 1.84177e-05 @DF-RKS iter 1: -856.99944419785436 2.50066e-04 5.20135e-06 DIIS @DF-RKS iter 2: -856.99916934816383 2.74850e-04 4.36063e-05 DIIS @DF-RKS iter 3: -856.99943092791409 -2.61580e-04 1.04771e-05 DIIS @DF-RKS iter 4: -856.99944636021269 -1.54323e-05 1.79877e-06 DIIS @DF-RKS iter 5: -856.99944651883277 -1.58620e-07 6.10658e-07 DIIS @DF-RKS iter 6: -856.99944654852379 -2.96910e-08 3.48229e-07 DIIS @DF-RKS iter 7: -856.99944655799402 -9.47023e-09 1.76181e-07 DIIS @DF-RKS iter 8: -856.99944656167952 -3.68550e-09 6.28471e-08 DIIS @DF-RKS iter 9: -856.99944656217849 -4.98972e-10 1.26465e-08 DIIS @DF-RKS iter 10: -856.99944656219031 -1.18234e-11 5.30065e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000158427 ; deviation = 1.584e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135736 2A -14.379790 3A -14.342535 4A -14.336929 5A -10.297274 6A -10.274630 7A -10.255459 8A -10.235923 9A -10.222133 10A -10.218696 11A -10.217933 12A -10.209867 13A -10.208660 14A -10.201872 15A -10.186424 16A -10.184265 17A -10.176996 18A -10.170189 19A -10.164288 20A -10.158972 21A -1.047318 22A -0.992042 23A -0.938844 24A -0.904688 25A -0.883298 26A -0.850406 27A -0.788113 28A -0.767521 29A -0.749180 30A -0.739274 31A -0.693574 32A -0.679954 33A -0.644459 34A -0.635459 35A -0.604448 36A -0.590376 37A -0.570910 38A -0.564341 39A -0.541776 40A -0.537069 41A -0.513597 42A -0.498697 43A -0.493172 44A -0.478855 45A -0.473847 46A -0.455429 47A -0.448021 48A -0.439809 49A -0.437564 50A -0.432998 51A -0.431123 52A -0.406984 53A -0.401845 54A -0.386971 55A -0.384339 56A -0.369759 57A -0.367358 58A -0.361611 59A -0.351780 60A -0.334392 61A -0.331222 62A -0.319782 63A -0.297163 64A -0.279136 65A -0.268951 66A -0.249947 67A -0.237688 68A -0.215085 69A -0.153621 Virtual: 70A -0.139519 71A -0.035815 72A -0.026151 73A 0.025029 74A 0.031566 75A 0.056092 76A 0.059347 77A 0.070383 78A 0.079922 79A 0.086903 80A 0.088537 81A 0.098022 82A 0.101049 83A 0.107472 84A 0.117553 85A 0.118953 86A 0.135334 87A 0.145520 88A 0.150622 89A 0.161334 90A 0.167285 91A 0.168361 92A 0.196920 93A 0.204051 94A 0.222062 95A 0.235641 96A 0.248607 97A 0.253099 98A 0.268937 99A 0.281819 100A 0.286461 101A 0.297828 102A 0.306767 103A 0.318233 104A 0.323466 105A 0.347769 106A 0.371095 107A 0.380730 108A 0.386812 109A 0.392872 110A 0.402831 111A 0.413335 112A 0.415353 113A 0.424615 114A 0.431496 115A 0.441757 116A 0.453743 117A 0.460489 118A 0.471378 119A 0.473170 120A 0.478064 121A 0.483292 122A 0.483391 123A 0.489619 124A 0.494633 125A 0.500752 126A 0.504782 127A 0.510083 128A 0.510667 129A 0.512818 130A 0.520380 131A 0.523382 132A 0.539561 133A 0.540408 134A 0.548406 135A 0.551645 136A 0.563052 137A 0.564927 138A 0.583538 139A 0.587598 140A 0.596420 141A 0.597569 142A 0.606470 143A 0.614027 144A 0.618547 145A 0.619563 146A 0.630302 147A 0.644035 148A 0.652396 149A 0.662237 150A 0.677042 151A 0.681682 152A 0.683875 153A 0.694037 154A 0.698575 155A 0.701957 156A 0.704262 157A 0.717630 158A 0.721105 159A 0.725566 160A 0.735275 161A 0.758578 162A 0.770986 163A 0.802204 164A 0.811755 165A 0.814372 166A 0.831452 167A 0.836288 168A 0.848273 169A 0.857670 170A 0.865573 171A 0.877075 172A 0.886219 173A 0.891178 174A 0.898650 175A 0.913015 176A 0.918190 177A 0.922107 178A 0.926824 179A 0.942031 180A 0.957744 181A 0.962878 182A 0.964792 183A 0.989730 184A 0.993589 185A 1.001805 186A 1.009696 187A 1.016039 188A 1.019429 189A 1.029970 190A 1.033884 191A 1.039201 192A 1.040362 193A 1.048776 194A 1.052538 195A 1.060120 196A 1.064835 197A 1.077593 198A 1.100311 199A 1.112157 200A 1.119220 201A 1.129639 202A 1.151870 203A 1.157531 204A 1.172832 205A 1.181938 206A 1.184760 207A 1.191566 208A 1.200936 209A 1.228792 210A 1.242470 211A 1.244128 212A 1.291816 213A 1.299988 214A 1.314040 215A 1.323857 216A 1.347015 217A 1.365316 218A 1.382773 219A 1.392512 220A 1.407320 221A 1.417360 222A 1.423654 223A 1.437539 224A 1.443517 225A 1.452404 226A 1.471754 227A 1.474758 228A 1.495391 229A 1.498703 230A 1.508384 231A 1.514350 232A 1.524611 233A 1.528730 234A 1.539821 235A 1.545832 236A 1.554299 237A 1.559041 238A 1.559832 239A 1.575196 240A 1.589925 241A 1.597798 242A 1.612270 243A 1.614328 244A 1.621015 245A 1.628088 246A 1.634312 247A 1.638917 248A 1.661981 249A 1.672512 250A 1.678763 251A 1.683189 252A 1.686995 253A 1.688437 254A 1.694547 255A 1.698929 256A 1.704781 257A 1.735613 258A 1.739313 259A 1.745941 260A 1.746298 261A 1.777982 262A 1.782346 263A 1.782745 264A 1.795786 265A 1.801088 266A 1.805231 267A 1.817367 268A 1.820199 269A 1.829268 270A 1.849729 271A 1.869741 272A 1.871759 273A 1.878924 274A 1.884435 275A 1.902812 276A 1.906692 277A 1.935362 278A 1.937405 279A 1.962452 280A 1.977512 281A 2.009741 282A 2.026455 283A 2.036844 284A 2.045984 285A 2.057337 286A 2.060755 287A 2.069863 288A 2.081022 289A 2.093367 290A 2.107739 291A 2.119933 292A 2.134999 293A 2.139485 294A 2.149327 295A 2.160503 296A 2.170990 297A 2.178436 298A 2.195899 299A 2.205430 300A 2.222546 301A 2.242584 302A 2.250952 303A 2.255680 304A 2.273908 305A 2.286502 306A 2.320441 307A 2.372344 308A 2.383359 309A 2.397884 310A 2.424120 311A 2.435792 312A 2.441797 313A 2.455488 314A 2.462634 315A 2.466647 316A 2.480383 317A 2.493072 318A 2.504374 319A 2.506105 320A 2.532346 321A 2.545848 322A 2.596280 323A 2.613192 324A 2.623884 325A 2.660750 326A 2.686225 327A 2.706221 328A 2.713274 329A 2.764227 330A 2.806909 331A 2.807687 332A 2.819005 333A 2.876232 334A 2.932368 335A 2.959398 336A 3.000968 337A 3.011895 338A 3.041493 339A 3.215570 340A 3.261855 341A 3.296355 342A 3.345212 343A 3.391825 344A 3.508038 345A 3.554051 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99944656219031 => Energetics <= Nuclear Repulsion Energy = 1323.8738103412242708 One-Electron Energy = -3789.1079289833369330 Two-Electron Energy = 1706.1650699292163154 DFT Exchange-Correlation Energy = -97.9303978492939109 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994465621903146 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 : 3.8169642 -2.3059108 1.5110534 Dipole Y : -0.0716065 -1.4669947 -1.5386012 Dipole Z : -0.1903436 0.1361850 -0.0541585 Magnitude : 2.1571994 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:36:47 2023 Module time: user time = 145.97 seconds = 2.43 minutes system time = 0.77 seconds = 0.01 minutes total time = 147 seconds = 2.45 minutes Total time: user time = 14641.38 seconds = 244.02 minutes system time = 92.88 seconds = 1.55 minutes total time = 14758 seconds = 245.97 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:36:47 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.238631519537 -0.065460127565 0.025797709197 12.000000000000 C -3.636537195583 0.041094226990 0.032146666385 12.000000000000 C -3.377378238553 2.502274096601 0.044482077671 12.000000000000 C -4.235330485654 1.306937202757 0.044761115182 12.000000000000 C -2.015388585244 2.331037117171 0.026723301680 12.000000000000 H -6.461949158591 1.126977279222 0.077611078504 1.007825032230 H -6.439259483076 3.809284169535 0.094759575193 1.007825032230 N -1.567864351658 -1.248389006006 0.060506063808 14.003074004430 N -1.476257711364 1.077953582534 0.016724057766 14.003074004430 H -3.914866095820 4.689620229527 0.066961493818 1.007825032230 C -5.551376621997 3.175558220227 0.077883183671 12.000000000000 H -1.292728029552 3.147987177147 0.020244233692 1.007825032230 H -4.232637639341 -0.874011868580 0.039815752808 1.007825032230 C -5.574385130263 1.757843597757 0.065851656160 12.000000000000 C -4.233570385840 3.648867872889 0.063575166839 12.000000000000 H -0.444209749545 0.981621240841 -0.021270813588 1.007825032230 H -2.105624006920 -2.092904253116 -0.074277094207 1.007825032230 H -0.539855322996 -1.298705138235 -0.031424078455 1.007825032230 C 2.008961559049 -0.122525715184 -0.101045699935 12.000000000000 C 3.479890870160 -0.030631028771 -0.098753026346 12.000000000000 C 3.522231659944 -2.456491982938 -0.007121090388 12.000000000000 C 4.216366474285 -1.174495105658 -0.050520066159 12.000000000000 C 2.103593889659 -2.459754232544 -0.019244035467 12.000000000000 H 1.564885241216 -3.415861864022 0.013820014837 1.007825032230 H 3.909860745526 0.972229866765 -0.132867207496 1.007825032230 O 1.327466133128 0.917690849677 -0.131010788161 15.994914619570 N 1.366019365126 -1.369384079270 -0.065977013747 14.003074004430 C 5.648534949480 -1.462725941021 -0.027413496608 12.000000000000 C 4.485691261592 -3.456761790530 0.042410506905 12.000000000000 C 5.793740122616 -2.828894871967 0.029700272003 12.000000000000 H 6.442692958383 -0.718738836338 -0.050170934666 1.007825032230 H 6.738440729829 -3.371072785763 0.058736437693 1.007825032230 H 4.303528426915 -4.530744910617 0.084036661572 1.007825032230 Nuclear repulsion = 1323.873810341224271 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682369 Total Blocks = 5011 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000233024727 -0.000023308586 -0.000135293214 2 -0.000020516277 0.000187712518 -0.000126638814 3 -0.000033041486 -0.000097484541 0.000070596947 4 0.000008115075 0.000018915233 0.000005213671 5 0.000008561554 0.000097818135 -0.000072051466 6 -0.000030406471 -0.000180927283 0.000164922134 7 -0.000027202834 -0.000033306401 -0.000046642060 8 0.000083394703 0.000212602239 0.000150475444 9 0.000068576961 -0.000041120038 -0.000014172383 10 0.000003426664 -0.000021866543 -0.000025206815 11 0.000010696468 -0.000052461098 0.000210568806 12 -0.000022802880 0.000073634100 0.000140538097 13 -0.000053973650 -0.000119957421 -0.000110214880 14 0.000048281809 0.000083101874 -0.000064305712 15 -0.000108130987 -0.000007886737 -0.000078182012 16 -0.000025030796 0.000067196037 0.000035779243 17 -0.000017049122 0.000024848266 -0.000007131597 18 0.000038653474 0.000092163675 0.000004082331 19 0.000254558970 -0.000107046908 -0.000112324720 20 0.000079702074 -0.000112349691 -0.000052190624 21 -0.000081719219 -0.000044456721 0.000010159666 22 -0.000083892515 -0.000059761968 0.000232985862 23 0.000005511460 -0.000023100442 0.000053752092 24 0.000077424997 0.000012517365 0.000026964300 25 0.000068228175 -0.000046888343 0.000002700323 26 -0.000083825527 -0.000094119855 -0.000108654239 27 -0.000069849303 0.000129269443 -0.000161576296 28 0.000044233897 -0.000003027525 -0.000131325452 29 -0.000018141955 -0.000071324146 -0.000013817891 30 0.000095000156 0.000021274394 0.000194321976 31 -0.000108843403 -0.000001530200 -0.000004941566 32 -0.000003494859 -0.000043612111 -0.000062441923 33 0.000000564177 0.000096976630 0.000020145340 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:37:46 2023 Module time: user time = 58.31 seconds = 0.97 minutes system time = 0.56 seconds = 0.01 minutes total time = 59 seconds = 0.98 minutes Total time: user time = 14699.70 seconds = 244.99 minutes system time = 93.44 seconds = 1.56 minutes total time = 14817 seconds = 246.95 minutes ----------------------------------------- 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 -4.23040047 -0.12370171 0.04875061 6.000000 12.000000 -6.87205934 0.07765683 0.06074840 6.000000 12.000000 -6.38231989 4.72861273 0.08405894 6.000000 12.000000 -8.00361467 2.46975338 0.08458625 6.000000 12.000000 -3.80853246 4.40502174 0.05049972 1.000000 1.007825 -12.21131415 2.12967841 0.14666368 1.000000 1.007825 -12.16843687 7.19850381 0.17906964 7.000000 14.003074 -2.96283423 -2.35911332 0.11433989 7.000000 14.003074 -2.78972277 2.03703705 0.03160389 1.000000 1.007825 -7.39802474 8.86209787 0.12653888 6.000000 12.000000 -10.49058143 6.00093533 0.14717789 1.000000 1.007825 -2.44290193 5.94883361 0.03825606 1.000000 1.007825 -7.99852593 -1.65164306 0.07524087 6.000000 12.000000 -10.53406121 3.32184297 0.12444160 6.000000 12.000000 -8.00028856 6.89536095 0.12013965 1.000000 1.007825 -0.83943477 1.85499530 -0.04019601 1.000000 1.007825 -3.97905270 -3.95501585 -0.14036337 1.000000 1.007825 -1.02017871 -2.45419703 -0.05938290 6.000000 12.000000 3.79638714 -0.23154005 -0.19094870 6.000000 12.000000 6.57604069 -0.05788426 -0.18661617 6.000000 12.000000 6.65605319 -4.64209708 -0.01345691 6.000000 12.000000 7.96777788 -2.21947409 -0.09546909 6.000000 12.000000 3.97521633 -4.64826184 -0.03636596 1.000000 1.007825 2.95720452 -6.45504341 0.02611604 1.000000 1.007825 7.38856600 1.83724818 -0.25108263 8.000000 15.994915 2.50854743 1.73418437 -0.24757451 7.000000 14.003074 2.58140248 -2.58776087 -0.12467849 6.000000 12.000000 10.67418406 -2.76415143 -0.05180400 6.000000 12.000000 8.47672797 -6.53233307 0.08014424 6.000000 12.000000 10.94858207 -5.34583655 0.05612538 1.000000 1.007825 12.17492520 -1.35821956 -0.09480933 1.000000 1.007825 12.73380749 -6.37040431 0.11099578 1.000000 1.007825 8.13249010 -8.56186703 0.15880627 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.230400 -2.238632 Y(1) = -0.123702 -0.065460 Z(1) = 0.048751 0.025798 X(2) = -6.872059 -3.636537 Y(2) = 0.077657 0.041094 Z(2) = 0.060748 0.032147 X(3) = -6.382320 -3.377378 Y(3) = 4.728613 2.502274 Z(3) = 0.084059 0.044482 X(4) = -8.003615 -4.235330 Y(4) = 2.469753 1.306937 Z(4) = 0.084586 0.044761 X(5) = -3.808532 -2.015389 Y(5) = 4.405022 2.331037 Z(5) = 0.050500 0.026723 X(6) = -12.211314 -6.461949 Y(6) = 2.129678 1.126977 Z(6) = 0.146664 0.077611 X(7) = -12.168437 -6.439259 Y(7) = 7.198504 3.809284 Z(7) = 0.179070 0.094760 X(8) = -2.962834 -1.567864 Y(8) = -2.359113 -1.248389 Z(8) = 0.114340 0.060506 X(9) = -2.789723 -1.476258 Y(9) = 2.037037 1.077954 Z(9) = 0.031604 0.016724 X(10) = -7.398025 -3.914866 Y(10) = 8.862098 4.689620 Z(10) = 0.126539 0.066961 X(11) = -10.490581 -5.551377 Y(11) = 6.000935 3.175558 Z(11) = 0.147178 0.077883 X(12) = -2.442902 -1.292728 Y(12) = 5.948834 3.147987 Z(12) = 0.038256 0.020244 X(13) = -7.998526 -4.232638 Y(13) = -1.651643 -0.874012 Z(13) = 0.075241 0.039816 X(14) = -10.534061 -5.574385 Y(14) = 3.321843 1.757844 Z(14) = 0.124442 0.065852 X(15) = -8.000289 -4.233570 Y(15) = 6.895361 3.648868 Z(15) = 0.120140 0.063575 X(16) = -0.839435 -0.444210 Y(16) = 1.854995 0.981621 Z(16) = -0.040196 -0.021271 X(17) = -3.979053 -2.105624 Y(17) = -3.955016 -2.092904 Z(17) = -0.140363 -0.074277 X(18) = -1.020179 -0.539855 Y(18) = -2.454197 -1.298705 Z(18) = -0.059383 -0.031424 X(19) = 3.796387 2.008962 Y(19) = -0.231540 -0.122526 Z(19) = -0.190949 -0.101046 X(20) = 6.576041 3.479891 Y(20) = -0.057884 -0.030631 Z(20) = -0.186616 -0.098753 X(21) = 6.656053 3.522232 Y(21) = -4.642097 -2.456492 Z(21) = -0.013457 -0.007121 X(22) = 7.967778 4.216366 Y(22) = -2.219474 -1.174495 Z(22) = -0.095469 -0.050520 X(23) = 3.975216 2.103594 Y(23) = -4.648262 -2.459754 Z(23) = -0.036366 -0.019244 X(24) = 2.957205 1.564885 Y(24) = -6.455043 -3.415862 Z(24) = 0.026116 0.013820 X(25) = 7.388566 3.909861 Y(25) = 1.837248 0.972230 Z(25) = -0.251083 -0.132867 X(26) = 2.508547 1.327466 Y(26) = 1.734184 0.917691 Z(26) = -0.247575 -0.131011 X(27) = 2.581402 1.366019 Y(27) = -2.587761 -1.369384 Z(27) = -0.124678 -0.065977 X(28) = 10.674184 5.648535 Y(28) = -2.764151 -1.462726 Z(28) = -0.051804 -0.027413 X(29) = 8.476728 4.485691 Y(29) = -6.532333 -3.456762 Z(29) = 0.080144 0.042411 X(30) = 10.948582 5.793740 Y(30) = -5.345837 -2.828895 Z(30) = 0.056125 0.029700 X(31) = 12.174925 6.442693 Y(31) = -1.358220 -0.718739 Z(31) = -0.094809 -0.050171 X(32) = 12.733807 6.738441 Y(32) = -6.370404 -3.371073 Z(32) = 0.110996 0.058736 X(33) = 8.132490 4.303528 Y(33) = -8.561867 -4.530745 Z(33) = 0.158806 0.084037 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.23863 0.00192 0.00018 -2.23845 Y(1) -0.06546 0.00019 -0.00079 -0.06625 Z(1) 0.02580 0.00111 0.00034 0.02613 X(2) -3.63654 0.00017 0.00022 -3.63631 Y(2) 0.04109 -0.00155 0.00017 0.04127 Z(2) 0.03215 0.00104 0.00046 0.03261 X(3) -3.37738 0.00027 0.00111 -3.37627 Y(3) 2.50227 0.00080 0.00010 2.50238 Z(3) 0.04448 -0.00058 -0.00027 0.04421 X(4) -4.23533 -0.00007 0.00087 -4.23446 Y(4) 1.30694 -0.00016 0.00036 1.30729 Z(4) 0.04476 -0.00004 -0.00060 0.04416 X(5) -2.01539 -0.00007 0.00107 -2.01432 Y(5) 2.33104 -0.00081 -0.00073 2.33031 Z(5) 0.02672 0.00059 -0.00059 0.02613 X(6) -6.46195 0.00025 0.00117 -6.46078 Y(6) 1.12698 0.00149 0.00105 1.12803 Z(6) 0.07761 -0.00136 -0.00367 0.07394 X(7) -6.43926 0.00022 0.00124 -6.43802 Y(7) 3.80928 0.00027 0.00140 3.81068 Z(7) 0.09476 0.00038 0.00045 0.09521 X(8) -1.56786 -0.00069 -0.00064 -1.56850 Y(8) -1.24839 -0.00175 -0.00116 -1.24955 Z(8) 0.06051 -0.00124 -0.00131 0.05920 X(9) -1.47626 -0.00056 0.00039 -1.47587 Y(9) 1.07795 0.00034 -0.00101 1.07694 Z(9) 0.01672 0.00012 -0.00086 0.01586 X(10) -3.91487 -0.00003 0.00302 -3.91184 Y(10) 4.68962 0.00018 -0.00028 4.68934 Z(10) 0.06696 0.00021 0.00256 0.06952 X(11) -5.55138 -0.00009 0.00116 -5.55022 Y(11) 3.17556 0.00043 0.00082 3.17638 Z(11) 0.07788 -0.00173 -0.00058 0.07730 X(12) -1.29273 0.00019 0.00127 -1.29145 Y(12) 3.14799 -0.00061 -0.00079 3.14720 Z(12) 0.02024 -0.00116 -0.00203 0.01821 X(13) -4.23264 0.00044 -0.00086 -4.23350 Y(13) -0.87401 0.00099 0.00123 -0.87278 Z(13) 0.03982 0.00091 0.00133 0.04114 X(14) -5.57439 -0.00040 0.00106 -5.57332 Y(14) 1.75784 -0.00068 0.00095 1.75879 Z(14) 0.06585 0.00053 -0.00128 0.06457 X(15) -4.23357 0.00089 0.00152 -4.23205 Y(15) 3.64887 0.00006 0.00021 3.64908 Z(15) 0.06358 0.00064 0.00074 0.06431 X(16) -0.44421 0.00021 0.00034 -0.44387 Y(16) 0.98162 -0.00055 -0.00107 0.98056 Z(16) -0.02127 -0.00029 -0.00053 -0.02180 X(17) -2.10562 0.00014 -0.00223 -2.10785 Y(17) -2.09290 -0.00020 -0.00138 -2.09428 Z(17) -0.07428 0.00006 0.00563 -0.06865 X(18) -0.53986 -0.00032 -0.00036 -0.54022 Y(18) -1.29871 -0.00076 -0.00225 -1.30095 Z(18) -0.03142 -0.00003 0.00267 -0.02876 X(19) 2.00896 -0.00210 -0.00152 2.00744 Y(19) -0.12253 0.00088 -0.00031 -0.12283 Z(19) -0.10105 0.00093 0.00205 -0.09900 X(20) 3.47989 -0.00066 -0.00152 3.47837 Y(20) -0.03063 0.00093 0.00039 -0.03024 Z(20) -0.09875 0.00043 0.00068 -0.09808 X(21) 3.52223 0.00067 0.00018 3.52242 Y(21) -2.45649 0.00037 0.00006 -2.45643 Z(21) -0.00712 -0.00008 -0.00133 -0.00845 X(22) 4.21637 0.00069 -0.00080 4.21556 Y(22) -1.17450 0.00049 0.00071 -1.17379 Z(22) -0.05052 -0.00192 -0.00115 -0.05167 X(23) 2.10359 -0.00005 0.00021 2.10380 Y(23) -2.45975 0.00019 -0.00090 -2.46065 Z(23) -0.01924 -0.00044 0.00021 -0.01903 X(24) 1.56489 -0.00064 0.00084 1.56572 Y(24) -3.41586 -0.00010 -0.00133 -3.41719 Z(24) 0.01382 -0.00022 0.00054 0.01436 X(25) 3.90986 -0.00056 -0.00091 3.90895 Y(25) 0.97223 0.00039 0.00021 0.97244 Z(25) -0.13287 -0.00002 0.00124 -0.13162 X(26) 1.32747 0.00069 -0.00193 1.32554 Y(26) 0.91769 0.00078 -0.00059 0.91710 Z(26) -0.13101 0.00090 0.00273 -0.12828 X(27) 1.36602 0.00058 -0.00066 1.36536 Y(27) -1.36938 -0.00107 -0.00120 -1.37059 Z(27) -0.06598 0.00133 0.00229 -0.06368 X(28) 5.64853 -0.00036 -0.00052 5.64801 Y(28) -1.46273 0.00002 0.00177 -1.46096 Z(28) -0.02741 0.00108 0.00019 -0.02722 X(29) 4.48569 0.00015 0.00093 4.48663 Y(29) -3.45676 0.00059 0.00043 -3.45633 Z(29) 0.04241 0.00011 -0.00156 0.04085 X(30) 5.79374 -0.00078 0.00037 5.79411 Y(30) -2.82889 -0.00018 0.00170 -2.82719 Z(30) 0.02970 -0.00160 -0.00101 0.02869 X(31) 6.44269 0.00090 -0.00090 6.44179 Y(31) -0.71874 0.00001 0.00219 -0.71655 Z(31) -0.05017 0.00004 0.00061 -0.04956 X(32) 6.73844 0.00003 0.00051 6.73895 Y(32) -3.37107 0.00036 0.00213 -3.36895 Z(32) 0.05874 0.00051 0.00049 0.05923 X(33) 4.30353 -0.00000 0.00155 4.30507 Y(33) -4.53074 -0.00080 0.00005 -4.53069 Z(33) 0.08404 -0.00017 -0.00231 0.08173 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 59 -856.99944656 -5.12e-06 2.55e-04 * 9.16e-05 o 1.06e-02 2.59e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2384472008 -0.0662504977 0.0261349585 C -3.6363144236 0.0412691982 0.0326085517 C -3.3762676664 2.5023775394 0.0442120146 C -4.2344606203 1.3072948948 0.0441648304 C -2.0143212565 2.3303092185 0.0261316547 H -6.4607762691 1.1280321216 0.0739411437 H -6.4380200421 3.8106829725 0.0952066695 N -1.5685045732 -1.2495499959 0.0592009722 N -1.4758651517 1.0769416791 0.0158605553 H -3.9118421227 4.6893445666 0.0695173189 C -5.5502178598 3.1763819242 0.0773009160 H -1.2914549301 3.1471952929 0.0182147893 H -4.2334978037 -0.8727840923 0.0411433432 C -5.5733239890 1.7587906084 0.0645747412 C -4.2320478414 3.6490777712 0.0643142050 H -0.4438743107 0.9805561859 -0.0218019621 H -2.1078527184 -2.0942798734 -0.0686493773 H -0.5402169481 -1.3009520261 -0.0287554157 C 2.0074371328 -0.1228333754 -0.0989951799 C 3.4783728828 -0.0302447973 -0.0980766189 C 3.5224160425 -2.4564326200 -0.0084482283 C 4.2155627470 -1.1737900891 -0.0516697088 C 2.1038002109 -2.4606523026 -0.0190328706 H 1.5657236727 -3.4171898841 0.0143551402 H 3.9089463801 0.9724415390 -0.1316238540 O 1.3255402675 0.9171014770 -0.1282758592 N 1.3653635008 -1.3705852360 -0.0636823390 C 5.6480125951 -1.4609570555 -0.0272239517 C 4.4866256792 -3.4563287746 0.0408496990 C 5.7941103181 -2.8271945098 0.0286903664 H 6.4417944302 -0.7165502326 -0.0495627452 H 6.7389521909 -3.3689470581 0.0592273601 H 4.3050746728 -4.5306912067 0.0817307622 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.238506293017 -0.066265169758 0.026103994839 C -3.636373515807 0.041254526158 0.032577588103 C -3.376326758636 2.502362867364 0.044181050964 C -4.234519712488 1.307280222694 0.044133866789 C -2.014380348710 2.330294546387 0.026100691069 H -6.460835361326 1.128017449503 0.073910180070 H -6.438079134286 3.810668300454 0.095175705835 N -1.568563665407 -1.249564668010 0.059170008548 N -1.475924243897 1.076927006966 0.015829591701 H -3.911901214925 4.689329894517 0.069486355293 C -5.550276951955 3.176367252142 0.077269952390 H -1.291514022296 3.147180620814 0.018183825655 H -4.233556895881 -0.872798764427 0.041112379585 C -5.573383081221 1.758775936314 0.064543777571 C -4.232106933607 3.649063099109 0.064283241332 H -0.443933402929 0.980541513836 -0.021832925718 H -2.107911810558 -2.094294545495 -0.068680340913 H -0.540276040312 -1.300966698169 -0.028786379329 C 2.007378040651 -0.122848047470 -0.099026143507 C 3.478313790576 -0.030259469372 -0.098107582557 C 3.522356950291 -2.456447292096 -0.008479191960 C 4.215503654772 -1.173804761221 -0.051700672411 C 2.103741118701 -2.460666974699 -0.019063834276 H 1.565664580521 -3.417204556163 0.014324176555 H 3.908887287948 0.972426866872 -0.131654817623 O 1.325481175323 0.917086804918 -0.128306822797 N 1.365304408558 -1.370599908092 -0.063713302631 C 5.647953502900 -1.460971727605 -0.027254915321 C 4.486566586974 -3.456343446644 0.040818735340 C 5.794051225907 -2.827209181921 0.028659402795 H 6.441735337997 -0.716564904681 -0.049593708859 H 6.738893098729 -3.368961730209 0.059196396435 H 4.305015580582 -4.530705878829 0.081699798600 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:37:46 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.238506293017 -0.066265169758 0.026103994839 12.000000000000 C -3.636373515807 0.041254526158 0.032577588103 12.000000000000 C -3.376326758636 2.502362867364 0.044181050964 12.000000000000 C -4.234519712488 1.307280222694 0.044133866789 12.000000000000 C -2.014380348710 2.330294546387 0.026100691069 12.000000000000 H -6.460835361326 1.128017449503 0.073910180070 1.007825032230 H -6.438079134286 3.810668300454 0.095175705835 1.007825032230 N -1.568563665407 -1.249564668010 0.059170008548 14.003074004430 N -1.475924243897 1.076927006966 0.015829591701 14.003074004430 H -3.911901214925 4.689329894517 0.069486355293 1.007825032230 C -5.550276951955 3.176367252142 0.077269952390 12.000000000000 H -1.291514022296 3.147180620814 0.018183825655 1.007825032230 H -4.233556895881 -0.872798764427 0.041112379585 1.007825032230 C -5.573383081221 1.758775936314 0.064543777571 12.000000000000 C -4.232106933607 3.649063099109 0.064283241332 12.000000000000 H -0.443933402929 0.980541513836 -0.021832925718 1.007825032230 H -2.107911810558 -2.094294545495 -0.068680340913 1.007825032230 H -0.540276040312 -1.300966698169 -0.028786379329 1.007825032230 C 2.007378040651 -0.122848047470 -0.099026143507 12.000000000000 C 3.478313790576 -0.030259469372 -0.098107582557 12.000000000000 C 3.522356950291 -2.456447292096 -0.008479191960 12.000000000000 C 4.215503654772 -1.173804761221 -0.051700672411 12.000000000000 C 2.103741118701 -2.460666974699 -0.019063834276 12.000000000000 H 1.565664580521 -3.417204556163 0.014324176555 1.007825032230 H 3.908887287948 0.972426866872 -0.131654817623 1.007825032230 O 1.325481175323 0.917086804918 -0.128306822797 15.994914619570 N 1.365304408558 -1.370599908092 -0.063713302631 14.003074004430 C 5.647953502900 -1.460971727605 -0.027254915321 12.000000000000 C 4.486566586974 -3.456343446644 0.040818735340 12.000000000000 C 5.794051225907 -2.827209181921 0.028659402795 12.000000000000 H 6.441735337997 -0.716564904681 -0.049593708859 1.007825032230 H 6.738893098729 -3.368961730209 0.059196396435 1.007825032230 H 4.305015580582 -4.530705878829 0.081699798600 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04871 B = 0.00390 C = 0.00361 [cm^-1] Rotational constants: A = 1460.20289 B = 116.98019 C = 108.32965 [MHz] Nuclear repulsion = 1323.925390548855376 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682367 Total Blocks = 5018 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.030 GiB; user supplied 45.821 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46920 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3810 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.074 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1903499690E-04. Reciprocal condition number of the overlap matrix is 6.9813534612E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99919483474446 -8.56999e+02 2.05265e-05 @DF-RKS iter 1: -856.99942804418072 -2.33209e-04 1.32748e-05 DIIS @DF-RKS iter 2: -856.99629166691955 3.13638e-03 1.43812e-04 DIIS/ADIIS @DF-RKS iter 3: -856.99944886411686 -3.15720e-03 6.29869e-06 DIIS @DF-RKS iter 4: -856.99945020385485 -1.33974e-06 4.28655e-06 DIIS @DF-RKS iter 5: -856.99945169887053 -1.49502e-06 2.10493e-06 DIIS @DF-RKS iter 6: -856.99945199315300 -2.94282e-07 1.43977e-06 DIIS @DF-RKS iter 7: -856.99945224043188 -2.47279e-07 5.42755e-07 DIIS @DF-RKS iter 8: -856.99945227967953 -3.92477e-08 1.42870e-07 DIIS @DF-RKS iter 9: -856.99945228169656 -2.01703e-09 5.17917e-08 DIIS @DF-RKS iter 10: -856.99945228203842 -3.41856e-10 1.43007e-08 DIIS @DF-RKS iter 11: -856.99945228207253 -3.41061e-11 2.73400e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000152490 ; deviation = 1.525e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135741 2A -14.379733 3A -14.342646 4A -14.336916 5A -10.297306 6A -10.274716 7A -10.255408 8A -10.235950 9A -10.222105 10A -10.218637 11A -10.217878 12A -10.209813 13A -10.208615 14A -10.201828 15A -10.186422 16A -10.184260 17A -10.176970 18A -10.170279 19A -10.164331 20A -10.158990 21A -1.047324 22A -0.992057 23A -0.938707 24A -0.904730 25A -0.883156 26A -0.850457 27A -0.788026 28A -0.767566 29A -0.749076 30A -0.739298 31A -0.693501 32A -0.679997 33A -0.644343 34A -0.635482 35A -0.604498 36A -0.590313 37A -0.570935 38A -0.564302 39A -0.541701 40A -0.537165 41A -0.513666 42A -0.498741 43A -0.493123 44A -0.478888 45A -0.473840 46A -0.455465 47A -0.448065 48A -0.439727 49A -0.437454 50A -0.432990 51A -0.431164 52A -0.406940 53A -0.401791 54A -0.386899 55A -0.384329 56A -0.369799 57A -0.367292 58A -0.361685 59A -0.351837 60A -0.334340 61A -0.331193 62A -0.319800 63A -0.297199 64A -0.279078 65A -0.268910 66A -0.249965 67A -0.237605 68A -0.215105 69A -0.153604 Virtual: 70A -0.139499 71A -0.035757 72A -0.026174 73A 0.025029 74A 0.031625 75A 0.056037 76A 0.059375 77A 0.070398 78A 0.079924 79A 0.086899 80A 0.088556 81A 0.098001 82A 0.101034 83A 0.107483 84A 0.117583 85A 0.118937 86A 0.135321 87A 0.145533 88A 0.150623 89A 0.161407 90A 0.167287 91A 0.168432 92A 0.197015 93A 0.204043 94A 0.222079 95A 0.235660 96A 0.248595 97A 0.253117 98A 0.268929 99A 0.281807 100A 0.286392 101A 0.297812 102A 0.306756 103A 0.318217 104A 0.323504 105A 0.347757 106A 0.371148 107A 0.380694 108A 0.386839 109A 0.392905 110A 0.402814 111A 0.413302 112A 0.415430 113A 0.424608 114A 0.431571 115A 0.441756 116A 0.453708 117A 0.460533 118A 0.471414 119A 0.473236 120A 0.478038 121A 0.483274 122A 0.483409 123A 0.489531 124A 0.494591 125A 0.500697 126A 0.504743 127A 0.510076 128A 0.510558 129A 0.512838 130A 0.520272 131A 0.523333 132A 0.539612 133A 0.540361 134A 0.548267 135A 0.551704 136A 0.563119 137A 0.564856 138A 0.583493 139A 0.587565 140A 0.596484 141A 0.597567 142A 0.606505 143A 0.614059 144A 0.618568 145A 0.619552 146A 0.630318 147A 0.643998 148A 0.652380 149A 0.662236 150A 0.677043 151A 0.681752 152A 0.683859 153A 0.694020 154A 0.698576 155A 0.701981 156A 0.704248 157A 0.717573 158A 0.721107 159A 0.725541 160A 0.735265 161A 0.758594 162A 0.770971 163A 0.802245 164A 0.811834 165A 0.814428 166A 0.831527 167A 0.836386 168A 0.848267 169A 0.857711 170A 0.865686 171A 0.877052 172A 0.886218 173A 0.891205 174A 0.898695 175A 0.913070 176A 0.918396 177A 0.922257 178A 0.926879 179A 0.942065 180A 0.957672 181A 0.962856 182A 0.964848 183A 0.989743 184A 0.993592 185A 1.001920 186A 1.009679 187A 1.016022 188A 1.019414 189A 1.030120 190A 1.034214 191A 1.038891 192A 1.040353 193A 1.048778 194A 1.052718 195A 1.060183 196A 1.064796 197A 1.078810 198A 1.100156 199A 1.112214 200A 1.119112 201A 1.129660 202A 1.151879 203A 1.157559 204A 1.173186 205A 1.182184 206A 1.184926 207A 1.191796 208A 1.200804 209A 1.228736 210A 1.242603 211A 1.244059 212A 1.291868 213A 1.300172 214A 1.314007 215A 1.323721 216A 1.346886 217A 1.365396 218A 1.382883 219A 1.392550 220A 1.407270 221A 1.417391 222A 1.423706 223A 1.437559 224A 1.443544 225A 1.452560 226A 1.471783 227A 1.474866 228A 1.495378 229A 1.498703 230A 1.508700 231A 1.514307 232A 1.524562 233A 1.528677 234A 1.539842 235A 1.545826 236A 1.554423 237A 1.559412 238A 1.559895 239A 1.575292 240A 1.590149 241A 1.597790 242A 1.612299 243A 1.614206 244A 1.621243 245A 1.628091 246A 1.634204 247A 1.638840 248A 1.662013 249A 1.672588 250A 1.678587 251A 1.683052 252A 1.686806 253A 1.688033 254A 1.694538 255A 1.698340 256A 1.704655 257A 1.735581 258A 1.739285 259A 1.745917 260A 1.746226 261A 1.777947 262A 1.782188 263A 1.782972 264A 1.795732 265A 1.801143 266A 1.805127 267A 1.817474 268A 1.820051 269A 1.829235 270A 1.850008 271A 1.869720 272A 1.871749 273A 1.878859 274A 1.884300 275A 1.902869 276A 1.906532 277A 1.935338 278A 1.937371 279A 1.962488 280A 1.978445 281A 2.009882 282A 2.026510 283A 2.036854 284A 2.046040 285A 2.057165 286A 2.060996 287A 2.069899 288A 2.081184 289A 2.093622 290A 2.107724 291A 2.119897 292A 2.135076 293A 2.139907 294A 2.149399 295A 2.161248 296A 2.170914 297A 2.178851 298A 2.195981 299A 2.205799 300A 2.222935 301A 2.242569 302A 2.250797 303A 2.255711 304A 2.273365 305A 2.286206 306A 2.319556 307A 2.372242 308A 2.383109 309A 2.397724 310A 2.424033 311A 2.435595 312A 2.441940 313A 2.455645 314A 2.462219 315A 2.466436 316A 2.479975 317A 2.493383 318A 2.504215 319A 2.506078 320A 2.532298 321A 2.545596 322A 2.595494 323A 2.612796 324A 2.623723 325A 2.660605 326A 2.686286 327A 2.705985 328A 2.713126 329A 2.764376 330A 2.806618 331A 2.807457 332A 2.818843 333A 2.876889 334A 2.932690 335A 2.959883 336A 3.001696 337A 3.012646 338A 3.041458 339A 3.215408 340A 3.261872 341A 3.296925 342A 3.345418 343A 3.391581 344A 3.508015 345A 3.554770 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99945228207253 => Energetics <= Nuclear Repulsion Energy = 1323.9253905488553755 One-Electron Energy = -3789.2127370656212406 Two-Electron Energy = 1706.2179138094950304 DFT Exchange-Correlation Energy = -97.9300195748016620 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994522820725251 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 : 3.8073655 -2.3022523 1.5051132 Dipole Y : -0.0716652 -1.4660622 -1.5377274 Dipole Z : -0.1925928 0.1423529 -0.0502399 Magnitude : 2.1523232 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:40:19 2023 Module time: user time = 152.15 seconds = 2.54 minutes system time = 0.94 seconds = 0.02 minutes total time = 153 seconds = 2.55 minutes Total time: user time = 14852.09 seconds = 247.53 minutes system time = 94.38 seconds = 1.57 minutes total time = 14970 seconds = 249.50 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:40:19 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.238506293017 -0.066265169758 0.026103994839 12.000000000000 C -3.636373515807 0.041254526158 0.032577588103 12.000000000000 C -3.376326758636 2.502362867364 0.044181050964 12.000000000000 C -4.234519712488 1.307280222694 0.044133866789 12.000000000000 C -2.014380348710 2.330294546387 0.026100691069 12.000000000000 H -6.460835361326 1.128017449503 0.073910180070 1.007825032230 H -6.438079134286 3.810668300454 0.095175705835 1.007825032230 N -1.568563665407 -1.249564668010 0.059170008548 14.003074004430 N -1.475924243897 1.076927006966 0.015829591701 14.003074004430 H -3.911901214925 4.689329894517 0.069486355293 1.007825032230 C -5.550276951955 3.176367252142 0.077269952390 12.000000000000 H -1.291514022296 3.147180620814 0.018183825655 1.007825032230 H -4.233556895881 -0.872798764427 0.041112379585 1.007825032230 C -5.573383081221 1.758775936314 0.064543777571 12.000000000000 C -4.232106933607 3.649063099109 0.064283241332 12.000000000000 H -0.443933402929 0.980541513836 -0.021832925718 1.007825032230 H -2.107911810558 -2.094294545495 -0.068680340913 1.007825032230 H -0.540276040312 -1.300966698169 -0.028786379329 1.007825032230 C 2.007378040651 -0.122848047470 -0.099026143507 12.000000000000 C 3.478313790576 -0.030259469372 -0.098107582557 12.000000000000 C 3.522356950291 -2.456447292096 -0.008479191960 12.000000000000 C 4.215503654772 -1.173804761221 -0.051700672411 12.000000000000 C 2.103741118701 -2.460666974699 -0.019063834276 12.000000000000 H 1.565664580521 -3.417204556163 0.014324176555 1.007825032230 H 3.908887287948 0.972426866872 -0.131654817623 1.007825032230 O 1.325481175323 0.917086804918 -0.128306822797 15.994914619570 N 1.365304408558 -1.370599908092 -0.063713302631 14.003074004430 C 5.647953502900 -1.460971727605 -0.027254915321 12.000000000000 C 4.486566586974 -3.456343446644 0.040818735340 12.000000000000 C 5.794051225907 -2.827209181921 0.028659402795 12.000000000000 H 6.441735337997 -0.716564904681 -0.049593708859 1.007825032230 H 6.738893098729 -3.368961730209 0.059196396435 1.007825032230 H 4.305015580582 -4.530705878829 0.081699798600 1.007825032230 Nuclear repulsion = 1323.925390548855376 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682367 Total Blocks = 5018 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000170974027 -0.000020448705 -0.000022177593 2 0.000006576605 0.000099394984 -0.000128979078 3 -0.000095944900 0.000053100202 -0.000015284329 4 -0.000025205657 -0.000093326077 -0.000017982264 5 0.000072952190 0.000021764243 0.000010511265 6 0.000091697598 -0.000124674869 0.000097300767 7 -0.000182907117 0.000102183128 0.000007505285 8 0.000256864527 0.000193765367 0.000106902241 9 0.000087185057 -0.000128483533 -0.000069421013 10 0.000097271518 -0.000070035787 0.000006214623 11 0.000008421688 -0.000200242845 0.000085406626 12 -0.000024482261 0.000161226434 0.000078711579 13 -0.000010316170 0.000090002262 -0.000081765758 14 0.000106529046 0.000123165404 0.000007293621 15 -0.000173998817 -0.000084949164 -0.000004722658 16 -0.000131453952 0.000114631565 0.000027562011 17 -0.000169190496 -0.000091457413 -0.000017511299 18 0.000015316538 0.000127322231 0.000027885739 19 0.000126195151 0.000159821335 -0.000041684441 20 -0.000004220658 -0.000052954567 -0.000027527680 21 -0.000132040010 0.000029223610 0.000051277050 22 -0.000099254732 0.000052833180 -0.000022428758 23 0.000058272748 -0.000139809194 0.000001425009 24 0.000061937828 -0.000038508134 0.000047134155 25 0.000185811639 -0.000053694407 -0.000010174585 26 -0.000062697471 -0.000065980002 -0.000120654411 27 -0.000148628874 -0.000048374515 -0.000123770340 28 0.000106761391 0.000125364921 0.000095078511 29 0.000081684611 -0.000201344408 0.000049454191 30 0.000145880586 0.000041362839 0.000034382574 31 -0.000096902559 -0.000008236049 -0.000029579394 32 -0.000062634960 -0.000063421408 -0.000005742666 33 -0.000042818975 -0.000077368404 0.000001529150 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:41:18 2023 Module time: user time = 58.64 seconds = 0.98 minutes system time = 0.53 seconds = 0.01 minutes total time = 59 seconds = 0.98 minutes Total time: user time = 14910.73 seconds = 248.51 minutes system time = 94.91 seconds = 1.58 minutes total time = 15029 seconds = 250.48 minutes ----------------------------------------- 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 -4.23016382 -0.12522302 0.04932940 6.000000 12.000000 -6.87175003 0.07795976 0.06156272 6.000000 12.000000 -6.38033288 4.72878049 0.08349009 6.000000 12.000000 -8.00208253 2.47040159 0.08340092 6.000000 12.000000 -3.80662717 4.40361848 0.04932316 1.000000 1.007825 -12.20920937 2.13164404 0.13967000 1.000000 1.007825 -12.16620634 7.20111944 0.17985602 7.000000 14.003074 -2.96415574 -2.36133500 0.11181511 7.000000 14.003074 -2.78909260 2.03509710 0.02991359 1.000000 1.007825 -7.39242193 8.86154921 0.13131018 6.000000 12.000000 -10.48850336 6.00246418 0.14601905 1.000000 1.007825 -2.44060779 5.94730944 0.03436245 1.000000 1.007825 -8.00026307 -1.64935063 0.07769114 6.000000 12.000000 -10.53216762 3.32360484 0.12197006 6.000000 12.000000 -7.99752304 6.89572987 0.12147772 1.000000 1.007825 -0.83891255 1.85295492 -0.04125825 1.000000 1.007825 -3.98337602 -3.95764312 -0.12978703 1.000000 1.007825 -1.02097375 -2.45847076 -0.05439837 6.000000 12.000000 3.79339473 -0.23214916 -0.18713229 6.000000 12.000000 6.57306044 -0.05718211 -0.18539646 6.000000 12.000000 6.65628995 -4.64201262 -0.01602335 6.000000 12.000000 7.96614739 -2.21816952 -0.09770011 6.000000 12.000000 3.97549455 -4.64998667 -0.03602543 1.000000 1.007825 2.95867726 -6.45758073 0.02706877 1.000000 1.007825 7.38672643 1.83762046 -0.24879155 8.000000 15.994915 2.50479641 1.73304289 -0.24246476 7.000000 14.003074 2.58005141 -2.59005845 -0.12040069 6.000000 12.000000 10.67308529 -2.76083644 -0.05150433 6.000000 12.000000 8.47838209 -6.53154251 0.07713623 6.000000 12.000000 10.94916997 -5.34265105 0.05415842 1.000000 1.007825 12.17311556 -1.35411142 -0.09371853 1.000000 1.007825 12.73466235 -6.36641500 0.11186498 1.000000 1.007825 8.13530041 -8.56179327 0.15439024 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.230164 -2.238506 Y(1) = -0.125223 -0.066265 Z(1) = 0.049329 0.026104 X(2) = -6.871750 -3.636374 Y(2) = 0.077960 0.041255 Z(2) = 0.061563 0.032578 X(3) = -6.380333 -3.376327 Y(3) = 4.728780 2.502363 Z(3) = 0.083490 0.044181 X(4) = -8.002083 -4.234520 Y(4) = 2.470402 1.307280 Z(4) = 0.083401 0.044134 X(5) = -3.806627 -2.014380 Y(5) = 4.403618 2.330295 Z(5) = 0.049323 0.026101 X(6) = -12.209209 -6.460835 Y(6) = 2.131644 1.128017 Z(6) = 0.139670 0.073910 X(7) = -12.166206 -6.438079 Y(7) = 7.201119 3.810668 Z(7) = 0.179856 0.095176 X(8) = -2.964156 -1.568564 Y(8) = -2.361335 -1.249565 Z(8) = 0.111815 0.059170 X(9) = -2.789093 -1.475924 Y(9) = 2.035097 1.076927 Z(9) = 0.029914 0.015830 X(10) = -7.392422 -3.911901 Y(10) = 8.861549 4.689330 Z(10) = 0.131310 0.069486 X(11) = -10.488503 -5.550277 Y(11) = 6.002464 3.176367 Z(11) = 0.146019 0.077270 X(12) = -2.440608 -1.291514 Y(12) = 5.947309 3.147181 Z(12) = 0.034362 0.018184 X(13) = -8.000263 -4.233557 Y(13) = -1.649351 -0.872799 Z(13) = 0.077691 0.041112 X(14) = -10.532168 -5.573383 Y(14) = 3.323605 1.758776 Z(14) = 0.121970 0.064544 X(15) = -7.997523 -4.232107 Y(15) = 6.895730 3.649063 Z(15) = 0.121478 0.064283 X(16) = -0.838913 -0.443933 Y(16) = 1.852955 0.980542 Z(16) = -0.041258 -0.021833 X(17) = -3.983376 -2.107912 Y(17) = -3.957643 -2.094295 Z(17) = -0.129787 -0.068680 X(18) = -1.020974 -0.540276 Y(18) = -2.458471 -1.300967 Z(18) = -0.054398 -0.028786 X(19) = 3.793395 2.007378 Y(19) = -0.232149 -0.122848 Z(19) = -0.187132 -0.099026 X(20) = 6.573060 3.478314 Y(20) = -0.057182 -0.030259 Z(20) = -0.185396 -0.098108 X(21) = 6.656290 3.522357 Y(21) = -4.642013 -2.456447 Z(21) = -0.016023 -0.008479 X(22) = 7.966147 4.215504 Y(22) = -2.218170 -1.173805 Z(22) = -0.097700 -0.051701 X(23) = 3.975495 2.103741 Y(23) = -4.649987 -2.460667 Z(23) = -0.036025 -0.019064 X(24) = 2.958677 1.565665 Y(24) = -6.457581 -3.417205 Z(24) = 0.027069 0.014324 X(25) = 7.386726 3.908887 Y(25) = 1.837620 0.972427 Z(25) = -0.248792 -0.131655 X(26) = 2.504796 1.325481 Y(26) = 1.733043 0.917087 Z(26) = -0.242465 -0.128307 X(27) = 2.580051 1.365304 Y(27) = -2.590058 -1.370600 Z(27) = -0.120401 -0.063713 X(28) = 10.673085 5.647954 Y(28) = -2.760836 -1.460972 Z(28) = -0.051504 -0.027255 X(29) = 8.478382 4.486567 Y(29) = -6.531543 -3.456343 Z(29) = 0.077136 0.040819 X(30) = 10.949170 5.794051 Y(30) = -5.342651 -2.827209 Z(30) = 0.054158 0.028659 X(31) = 12.173116 6.441735 Y(31) = -1.354111 -0.716565 Z(31) = -0.093719 -0.049594 X(32) = 12.734662 6.738893 Y(32) = -6.366415 -3.368962 Z(32) = 0.111865 0.059196 X(33) = 8.135300 4.305016 Y(33) = -8.561793 -4.530706 Z(33) = 0.154390 0.081700 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.23851 0.00141 0.00005 -2.23845 Y(1) -0.06627 0.00017 -0.00118 -0.06745 Z(1) 0.02610 0.00018 0.00038 0.02649 X(2) -3.63637 -0.00005 -0.00004 -3.63641 Y(2) 0.04125 -0.00082 -0.00025 0.04100 Z(2) 0.03258 0.00106 0.00153 0.03410 X(3) -3.37633 0.00079 0.00122 -3.37511 Y(3) 2.50236 -0.00044 -0.00037 2.50200 Z(3) 0.04418 0.00013 0.00008 0.04426 X(4) -4.23452 0.00021 0.00055 -4.23397 Y(4) 1.30728 0.00077 0.00008 1.30736 Z(4) 0.04413 0.00015 -0.00045 0.04368 X(5) -2.01438 -0.00060 0.00098 -2.01340 Y(5) 2.33029 -0.00018 -0.00141 2.32889 Z(5) 0.02610 -0.00009 -0.00086 0.02524 X(6) -6.46084 -0.00076 0.00023 -6.46060 Y(6) 1.12802 0.00103 0.00172 1.12974 Z(6) 0.07391 -0.00080 -0.00499 0.06892 X(7) -6.43808 0.00151 0.00219 -6.43589 Y(7) 3.81067 -0.00084 0.00102 3.81169 Z(7) 0.09518 -0.00006 0.00021 0.09539 X(8) -1.56856 -0.00212 -0.00113 -1.56969 Y(8) -1.24956 -0.00160 -0.00183 -1.25139 Z(8) 0.05917 -0.00088 -0.00206 0.05711 X(9) -1.47592 -0.00072 0.00053 -1.47540 Y(9) 1.07693 0.00106 -0.00150 1.07543 Z(9) 0.01583 0.00057 -0.00055 0.01528 X(10) -3.91190 -0.00080 0.00280 -3.90910 Y(10) 4.68933 0.00058 0.00029 4.68962 Z(10) 0.06949 -0.00005 0.00320 0.07268 X(11) -5.55028 -0.00007 0.00198 -5.54830 Y(11) 3.17637 0.00165 0.00096 3.17733 Z(11) 0.07727 -0.00070 -0.00091 0.07636 X(12) -1.29151 0.00020 0.00157 -1.28994 Y(12) 3.14718 -0.00133 -0.00214 3.14504 Z(12) 0.01818 -0.00065 -0.00270 0.01548 X(13) -4.23356 0.00008 -0.00101 -4.23457 Y(13) -0.87280 -0.00074 0.00053 -0.87226 Z(13) 0.04111 0.00067 0.00227 0.04338 X(14) -5.57338 -0.00088 0.00082 -5.57257 Y(14) 1.75878 -0.00101 0.00091 1.75969 Z(14) 0.06454 -0.00006 -0.00193 0.06261 X(15) -4.23211 0.00143 0.00225 -4.22986 Y(15) 3.64906 0.00070 0.00037 3.64943 Z(15) 0.06428 0.00004 0.00064 0.06493 X(16) -0.44393 0.00108 0.00067 -0.44327 Y(16) 0.98054 -0.00094 -0.00199 0.97855 Z(16) -0.02183 -0.00023 -0.00107 -0.02290 X(17) -2.10791 0.00139 -0.00203 -2.10994 Y(17) -2.09429 0.00075 -0.00228 -2.09657 Z(17) -0.06868 0.00014 0.00649 -0.06219 X(18) -0.54028 -0.00013 -0.00099 -0.54127 Y(18) -1.30097 -0.00105 -0.00387 -1.30483 Z(18) -0.02879 -0.00023 0.00273 -0.02606 X(19) 2.00738 -0.00104 -0.00120 2.00618 Y(19) -0.12285 -0.00132 0.00011 -0.12274 Z(19) -0.09903 0.00034 0.00230 -0.09672 X(20) 3.47831 0.00003 -0.00116 3.47715 Y(20) -0.03026 0.00044 0.00058 -0.02968 Z(20) -0.09811 0.00023 0.00067 -0.09744 X(21) 3.52236 0.00109 -0.00008 3.52228 Y(21) -2.45645 -0.00024 0.00061 -2.45584 Z(21) -0.00848 -0.00042 -0.00202 -0.01050 X(22) 4.21550 0.00082 -0.00054 4.21496 Y(22) -1.17380 -0.00044 0.00089 -1.17292 Z(22) -0.05170 0.00018 -0.00102 -0.05272 X(23) 2.10374 -0.00048 -0.00007 2.10367 Y(23) -2.46067 0.00115 0.00012 -2.46055 Z(23) -0.01906 -0.00001 0.00015 -0.01891 X(24) 1.56566 -0.00051 0.00018 1.56584 Y(24) -3.41720 0.00032 -0.00007 -3.41727 Z(24) 0.01432 -0.00039 0.00021 0.01454 X(25) 3.90889 -0.00153 -0.00147 3.90742 Y(25) 0.97243 0.00044 0.00068 0.97311 Z(25) -0.13165 0.00008 0.00115 -0.13051 X(26) 1.32548 0.00052 -0.00127 1.32421 Y(26) 0.91709 0.00054 0.00010 0.91719 Z(26) -0.12831 0.00099 0.00393 -0.12437 X(27) 1.36530 0.00122 -0.00058 1.36472 Y(27) -1.37060 0.00040 -0.00012 -1.37072 Z(27) -0.06371 0.00102 0.00336 -0.06035 X(28) 5.64795 -0.00088 -0.00053 5.64743 Y(28) -1.46097 -0.00103 0.00123 -1.45974 Z(28) -0.02725 -0.00078 -0.00094 -0.02820 X(29) 4.48657 -0.00067 0.00020 4.48676 Y(29) -3.45634 0.00166 0.00093 -3.45541 Z(29) 0.04082 -0.00041 -0.00236 0.03846 X(30) 5.79405 -0.00120 -0.00029 5.79376 Y(30) -2.82721 -0.00034 0.00139 -2.82582 Z(30) 0.02866 -0.00028 -0.00079 0.02787 X(31) 6.44174 0.00080 -0.00042 6.44131 Y(31) -0.71656 0.00007 0.00126 -0.71531 Z(31) -0.04959 0.00024 0.00099 -0.04860 X(32) 6.73889 0.00052 0.00014 6.73903 Y(32) -3.36896 0.00052 0.00218 -3.36678 Z(32) 0.05920 0.00005 0.00088 0.06007 X(33) 4.30502 0.00035 0.00114 4.30615 Y(33) -4.53071 0.00064 0.00078 -4.52993 Z(33) 0.08170 -0.00001 -0.00257 0.07913 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 60 -856.99945228 -5.72e-06 2.57e-04 * 9.60e-05 o 1.23e-02 3.11e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2384518736 -0.0674458446 0.0264871351 C -3.6364086478 0.0410016791 0.0341044810 C -3.3751104816 2.5019957462 0.0442625625 C -4.2339708153 1.3073563170 0.0436823364 C -2.0133981026 2.3288879378 0.0252360217 H -6.4606044685 1.1297350827 0.0689215515 H -6.4358929615 3.8116925952 0.0953879979 N -1.5696940480 -1.2513912987 0.0571082295 N -1.4753951388 1.0754300761 0.0152820674 H -3.9091000663 4.6896227247 0.0726841886 C -5.5482954780 3.1773298784 0.0763619820 H -1.2899416652 3.1450424003 0.0154809914 H -4.2345655716 -0.8722644350 0.0433804802 C -5.5725671575 1.7596884440 0.0626130163 C -4.2298583956 3.6494282752 0.0649273311 H -0.4432683884 0.9785501608 -0.0229021966 H -2.1099425784 -2.0965709367 -0.0621939422 H -0.5412662393 -1.3048346843 -0.0260604291 C 2.0061800785 -0.1227409428 -0.0967230831 C 3.4771543123 -0.0296801153 -0.0974355131 C 3.5222807421 -2.4558383892 -0.0105027276 C 4.2149643628 -1.1729177463 -0.0527184350 C 2.1036663606 -2.4605506566 -0.0189131540 H 1.5658432783 -3.4172740199 0.0145362823 H 3.9074169411 0.9731116141 -0.1305067100 O 1.3242070644 0.9171861660 -0.1243733002 N 1.3647205138 -1.3707173687 -0.0603508174 C 5.6474275612 -1.4597428754 -0.0281998995 C 4.4867621771 -3.4554091425 0.0384599689 C 5.7937612665 -2.8258205766 0.0278729810 H 6.4413129822 -0.7153060364 -0.0486007086 H 6.7390286108 -3.3667777025 0.0600728795 H 4.3061536268 -4.5299264252 0.0791274751 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.238511808042 -0.067487796740 0.026433909197 C -3.636468582294 0.040959726976 0.034051255036 C -3.375170416046 2.501953794093 0.044209336586 C -4.234030749753 1.307314364878 0.043629110491 C -2.013458037046 2.328845985657 0.025182795760 H -6.460664402983 1.129693130549 0.068868325596 H -6.435952895983 3.811650643077 0.095334771966 N -1.569753982527 -1.251433250799 0.057055003625 N -1.475455073237 1.075388123996 0.015228841484 H -3.909160000808 4.689580772536 0.072630962671 C -5.548355412448 3.177287926291 0.076308756076 H -1.290001599635 3.145000448203 0.015427765498 H -4.234625506072 -0.872306387151 0.043327254323 C -5.572627092004 1.759646491842 0.062559790358 C -4.229918330066 3.649386323086 0.064874105165 H -0.443328322915 0.978508208655 -0.022955422554 H -2.110002512872 -2.096612888857 -0.062247168146 H -0.541326173826 -1.304876636447 -0.026113655004 C 2.006120143977 -0.122782894974 -0.096776309047 C 3.477094377796 -0.029722067406 -0.097488739033 C 3.522220807648 -2.455880341353 -0.010555953539 C 4.214904428342 -1.172959698449 -0.052771660965 C 2.103606426075 -2.460592608780 -0.018966379914 H 1.565783343798 -3.417315971987 0.014483056413 H 3.907357006628 0.973069661930 -0.130559935960 O 1.324147129903 0.917144213863 -0.124426526159 N 1.364660579336 -1.370759320876 -0.060404043347 C 5.647367626710 -1.459784827482 -0.028253125453 C 4.486702242587 -3.455451094589 0.038406742955 C 5.793701331969 -2.825862528683 0.027819755060 H 6.441253047746 -0.715347988564 -0.048653934508 H 6.738968676303 -3.366819654599 0.060019653562 H 4.306093692341 -4.529968377377 0.079074249223 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:41:19 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.238511808042 -0.067487796740 0.026433909197 12.000000000000 C -3.636468582294 0.040959726976 0.034051255036 12.000000000000 C -3.375170416046 2.501953794093 0.044209336586 12.000000000000 C -4.234030749753 1.307314364878 0.043629110491 12.000000000000 C -2.013458037046 2.328845985657 0.025182795760 12.000000000000 H -6.460664402983 1.129693130549 0.068868325596 1.007825032230 H -6.435952895983 3.811650643077 0.095334771966 1.007825032230 N -1.569753982527 -1.251433250799 0.057055003625 14.003074004430 N -1.475455073237 1.075388123996 0.015228841484 14.003074004430 H -3.909160000808 4.689580772536 0.072630962671 1.007825032230 C -5.548355412448 3.177287926291 0.076308756076 12.000000000000 H -1.290001599635 3.145000448203 0.015427765498 1.007825032230 H -4.234625506072 -0.872306387151 0.043327254323 1.007825032230 C -5.572627092004 1.759646491842 0.062559790358 12.000000000000 C -4.229918330066 3.649386323086 0.064874105165 12.000000000000 H -0.443328322915 0.978508208655 -0.022955422554 1.007825032230 H -2.110002512872 -2.096612888857 -0.062247168146 1.007825032230 H -0.541326173826 -1.304876636447 -0.026113655004 1.007825032230 C 2.006120143977 -0.122782894974 -0.096776309047 12.000000000000 C 3.477094377796 -0.029722067406 -0.097488739033 12.000000000000 C 3.522220807648 -2.455880341353 -0.010555953539 12.000000000000 C 4.214904428342 -1.172959698449 -0.052771660965 12.000000000000 C 2.103606426075 -2.460592608780 -0.018966379914 12.000000000000 H 1.565783343798 -3.417315971987 0.014483056413 1.007825032230 H 3.907357006628 0.973069661930 -0.130559935960 1.007825032230 O 1.324147129903 0.917144213863 -0.124426526159 15.994914619570 N 1.364660579336 -1.370759320876 -0.060404043347 14.003074004430 C 5.647367626710 -1.459784827482 -0.028253125453 12.000000000000 C 4.486702242587 -3.455451094589 0.038406742955 12.000000000000 C 5.793701331969 -2.825862528683 0.027819755060 12.000000000000 H 6.441253047746 -0.715347988564 -0.048653934508 1.007825032230 H 6.738968676303 -3.366819654599 0.060019653562 1.007825032230 H 4.306093692341 -4.529968377377 0.079074249223 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04869 B = 0.00390 C = 0.00361 [cm^-1] Rotational constants: A = 1459.75406 B = 117.02346 C = 108.36281 [MHz] Nuclear repulsion = 1324.011331299281892 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682373 Total Blocks = 5010 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.030 GiB; user supplied 45.821 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46920 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3709 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.074 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1876733321E-04. Reciprocal condition number of the overlap matrix is 6.9769166405E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99986792060474 -8.57000e+02 2.60928e-05 @DF-RKS iter 1: -856.99945624249585 4.11678e-04 6.03518e-06 DIIS @DF-RKS iter 2: -856.99939270999664 6.35325e-05 2.14877e-05 DIIS @DF-RKS iter 3: -856.99934280870059 4.99013e-05 2.83063e-05 DIIS @DF-RKS iter 4: -856.99945811685041 -1.15308e-04 2.43935e-06 DIIS @DF-RKS iter 5: -856.99945843574324 -3.18893e-07 6.55248e-07 DIIS @DF-RKS iter 6: -856.99945843112982 4.61341e-09 5.73061e-07 DIIS @DF-RKS iter 7: -856.99945847575714 -4.46273e-08 1.29311e-07 DIIS @DF-RKS iter 8: -856.99945847740469 -1.64755e-09 4.33267e-08 DIIS @DF-RKS iter 9: -856.99945847754691 -1.42222e-10 1.12623e-08 DIIS @DF-RKS iter 10: -856.99945847755100 -4.09273e-12 6.14596e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000151126 ; deviation = 1.511e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135737 2A -14.379654 3A -14.342738 4A -14.336903 5A -10.297305 6A -10.274819 7A -10.255379 8A -10.235888 9A -10.222026 10A -10.218587 11A -10.217828 12A -10.209716 13A -10.208540 14A -10.201781 15A -10.186424 16A -10.184271 17A -10.176953 18A -10.170278 19A -10.164376 20A -10.159007 21A -1.047347 22A -0.992023 23A -0.938708 24A -0.904780 25A -0.883162 26A -0.850452 27A -0.787984 28A -0.767554 29A -0.749051 30A -0.739298 31A -0.693486 32A -0.680038 33A -0.644319 34A -0.635469 35A -0.604526 36A -0.590296 37A -0.570995 38A -0.564284 39A -0.541689 40A -0.537226 41A -0.513699 42A -0.498828 43A -0.493108 44A -0.478921 45A -0.473844 46A -0.455449 47A -0.448078 48A -0.439718 49A -0.437448 50A -0.432955 51A -0.431179 52A -0.406879 53A -0.401767 54A -0.386893 55A -0.384365 56A -0.369781 57A -0.367249 58A -0.361678 59A -0.351863 60A -0.334332 61A -0.331191 62A -0.319798 63A -0.297228 64A -0.279051 65A -0.268900 66A -0.249950 67A -0.237573 68A -0.215079 69A -0.153589 Virtual: 70A -0.139481 71A -0.035717 72A -0.026122 73A 0.025053 74A 0.031686 75A 0.055979 76A 0.059466 77A 0.070415 78A 0.079917 79A 0.086934 80A 0.088635 81A 0.097984 82A 0.101037 83A 0.107490 84A 0.117621 85A 0.118921 86A 0.135347 87A 0.145536 88A 0.150654 89A 0.161465 90A 0.167286 91A 0.168479 92A 0.197160 93A 0.203993 94A 0.222148 95A 0.235725 96A 0.248571 97A 0.253128 98A 0.268911 99A 0.281836 100A 0.286431 101A 0.297793 102A 0.306813 103A 0.318277 104A 0.323498 105A 0.347722 106A 0.371242 107A 0.380716 108A 0.386816 109A 0.392948 110A 0.402866 111A 0.413337 112A 0.415482 113A 0.424646 114A 0.431598 115A 0.441781 116A 0.453702 117A 0.460591 118A 0.471454 119A 0.473261 120A 0.477971 121A 0.483298 122A 0.483430 123A 0.489478 124A 0.494633 125A 0.500708 126A 0.504751 127A 0.510145 128A 0.510529 129A 0.512754 130A 0.520264 131A 0.523299 132A 0.539676 133A 0.540324 134A 0.548135 135A 0.551737 136A 0.563150 137A 0.564817 138A 0.583493 139A 0.587570 140A 0.596531 141A 0.597567 142A 0.606536 143A 0.614103 144A 0.618650 145A 0.619558 146A 0.630362 147A 0.643971 148A 0.652399 149A 0.662313 150A 0.677136 151A 0.681803 152A 0.683882 153A 0.694078 154A 0.698603 155A 0.702046 156A 0.704239 157A 0.717607 158A 0.721107 159A 0.725518 160A 0.735306 161A 0.758620 162A 0.771055 163A 0.802280 164A 0.811866 165A 0.814461 166A 0.831585 167A 0.836392 168A 0.848394 169A 0.857687 170A 0.865899 171A 0.877034 172A 0.886209 173A 0.891235 174A 0.898751 175A 0.913113 176A 0.918731 177A 0.922332 178A 0.926867 179A 0.942193 180A 0.957567 181A 0.962836 182A 0.964928 183A 0.989804 184A 0.993645 185A 1.002069 186A 1.009726 187A 1.015990 188A 1.019508 189A 1.030286 190A 1.034681 191A 1.038755 192A 1.040281 193A 1.048712 194A 1.052894 195A 1.060287 196A 1.064747 197A 1.080365 198A 1.100084 199A 1.112332 200A 1.118806 201A 1.129650 202A 1.151785 203A 1.157512 204A 1.173524 205A 1.182401 206A 1.185033 207A 1.192008 208A 1.200495 209A 1.228809 210A 1.242702 211A 1.244068 212A 1.291881 213A 1.300327 214A 1.314032 215A 1.323624 216A 1.346899 217A 1.365464 218A 1.383005 219A 1.392580 220A 1.407056 221A 1.417397 222A 1.423714 223A 1.437605 224A 1.443585 225A 1.452716 226A 1.471685 227A 1.475010 228A 1.495450 229A 1.498977 230A 1.509034 231A 1.514301 232A 1.524484 233A 1.528646 234A 1.539908 235A 1.545858 236A 1.554634 237A 1.559749 238A 1.560012 239A 1.575352 240A 1.590490 241A 1.597865 242A 1.612363 243A 1.614404 244A 1.621433 245A 1.628237 246A 1.634238 247A 1.638825 248A 1.662147 249A 1.672810 250A 1.678485 251A 1.683151 252A 1.686825 253A 1.687648 254A 1.694540 255A 1.697809 256A 1.704653 257A 1.735416 258A 1.739275 259A 1.745960 260A 1.746273 261A 1.778025 262A 1.781932 263A 1.783158 264A 1.795705 265A 1.801267 266A 1.805074 267A 1.817816 268A 1.819942 269A 1.829310 270A 1.850257 271A 1.869755 272A 1.871841 273A 1.878847 274A 1.884380 275A 1.902899 276A 1.906497 277A 1.935276 278A 1.937346 279A 1.962767 280A 1.979764 281A 2.010112 282A 2.026576 283A 2.036955 284A 2.046314 285A 2.057235 286A 2.061049 287A 2.070069 288A 2.081300 289A 2.093804 290A 2.107888 291A 2.119742 292A 2.135101 293A 2.140480 294A 2.149561 295A 2.162297 296A 2.171013 297A 2.179312 298A 2.196008 299A 2.206274 300A 2.223392 301A 2.242554 302A 2.250920 303A 2.255837 304A 2.272535 305A 2.286103 306A 2.318766 307A 2.372180 308A 2.382997 309A 2.397715 310A 2.423896 311A 2.435939 312A 2.442021 313A 2.455851 314A 2.461590 315A 2.466373 316A 2.480124 317A 2.493829 318A 2.503891 319A 2.506103 320A 2.532518 321A 2.545650 322A 2.594463 323A 2.612450 324A 2.623779 325A 2.660391 326A 2.686636 327A 2.705811 328A 2.712935 329A 2.764878 330A 2.806705 331A 2.807793 332A 2.818812 333A 2.877417 334A 2.933084 335A 2.960585 336A 3.002074 337A 3.013520 338A 3.041371 339A 3.215523 340A 3.261855 341A 3.298094 342A 3.345989 343A 3.391536 344A 3.508043 345A 3.555261 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99945847755100 => Energetics <= Nuclear Repulsion Energy = 1324.0113312992818919 One-Electron Energy = -3789.3851996875991972 Two-Electron Energy = 1706.3047556908816205 DFT Exchange-Correlation Energy = -97.9303457801151467 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994584775511157 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 : 3.8013832 -2.3001864 1.5011968 Dipole Y : -0.0710484 -1.4683133 -1.5393617 Dipole Z : -0.1945319 0.1480840 -0.0464479 Magnitude : 2.1506705 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:43:42 2023 Module time: user time = 142.70 seconds = 2.38 minutes system time = 0.78 seconds = 0.01 minutes total time = 143 seconds = 2.38 minutes Total time: user time = 15053.68 seconds = 250.89 minutes system time = 95.69 seconds = 1.59 minutes total time = 15173 seconds = 252.88 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:43:42 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.238511808042 -0.067487796740 0.026433909197 12.000000000000 C -3.636468582294 0.040959726976 0.034051255036 12.000000000000 C -3.375170416046 2.501953794093 0.044209336586 12.000000000000 C -4.234030749753 1.307314364878 0.043629110491 12.000000000000 C -2.013458037046 2.328845985657 0.025182795760 12.000000000000 H -6.460664402983 1.129693130549 0.068868325596 1.007825032230 H -6.435952895983 3.811650643077 0.095334771966 1.007825032230 N -1.569753982527 -1.251433250799 0.057055003625 14.003074004430 N -1.475455073237 1.075388123996 0.015228841484 14.003074004430 H -3.909160000808 4.689580772536 0.072630962671 1.007825032230 C -5.548355412448 3.177287926291 0.076308756076 12.000000000000 H -1.290001599635 3.145000448203 0.015427765498 1.007825032230 H -4.234625506072 -0.872306387151 0.043327254323 1.007825032230 C -5.572627092004 1.759646491842 0.062559790358 12.000000000000 C -4.229918330066 3.649386323086 0.064874105165 12.000000000000 H -0.443328322915 0.978508208655 -0.022955422554 1.007825032230 H -2.110002512872 -2.096612888857 -0.062247168146 1.007825032230 H -0.541326173826 -1.304876636447 -0.026113655004 1.007825032230 C 2.006120143977 -0.122782894974 -0.096776309047 12.000000000000 C 3.477094377796 -0.029722067406 -0.097488739033 12.000000000000 C 3.522220807648 -2.455880341353 -0.010555953539 12.000000000000 C 4.214904428342 -1.172959698449 -0.052771660965 12.000000000000 C 2.103606426075 -2.460592608780 -0.018966379914 12.000000000000 H 1.565783343798 -3.417315971987 0.014483056413 1.007825032230 H 3.907357006628 0.973069661930 -0.130559935960 1.007825032230 O 1.324147129903 0.917144213863 -0.124426526159 15.994914619570 N 1.364660579336 -1.370759320876 -0.060404043347 14.003074004430 C 5.647367626710 -1.459784827482 -0.028253125453 12.000000000000 C 4.486702242587 -3.455451094589 0.038406742955 12.000000000000 C 5.793701331969 -2.825862528683 0.027819755060 12.000000000000 H 6.441253047746 -0.715347988564 -0.048653934508 1.007825032230 H 6.738968676303 -3.366819654599 0.060019653562 1.007825032230 H 4.306093692341 -4.529968377377 0.079074249223 1.007825032230 Nuclear repulsion = 1324.011331299281892 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682373 Total Blocks = 5010 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000028536719 0.000076735730 -0.000024566821 2 -0.000003923088 -0.000008234218 0.000003178892 3 -0.000121308926 0.000089469465 -0.000007168323 4 -0.000118471599 -0.000102152841 -0.000092118086 5 -0.000017188630 0.000009063302 0.000004030378 6 0.000090079053 -0.000118352026 0.000014386920 7 -0.000137132901 0.000016112765 0.000074426515 8 0.000223739032 0.000058671890 0.000042874414 9 0.000055829755 0.000093972244 0.000012633051 10 0.000106213928 0.000016972724 0.000060887109 11 0.000073009361 -0.000118395154 -0.000009323637 12 -0.000067773774 0.000055492802 0.000014150888 13 -0.000015137535 0.000191691365 -0.000057900901 14 0.000054917054 0.000003668229 0.000034142004 15 -0.000098346655 -0.000027618611 0.000003530463 16 -0.000075590906 0.000070479939 -0.000033962222 17 -0.000043902567 -0.000061752153 0.000000039128 18 -0.000082915991 -0.000020193749 0.000029066207 19 -0.000040273184 0.000202212252 -0.000183761786 20 -0.000003711396 -0.000032688813 0.000010446165 21 -0.000018391817 0.000026826030 0.000010839280 22 -0.000030722127 0.000054175409 0.000007052539 23 0.000033462168 -0.000094267012 -0.000061822827 24 0.000028952393 -0.000050066565 0.000052809714 25 0.000191474132 -0.000088237901 -0.000021393734 26 -0.000028735901 -0.000066520454 -0.000046418044 27 -0.000060521669 -0.000098686153 0.000042108991 28 0.000072466354 -0.000044630657 -0.000014136289 29 0.000066864853 -0.000086647139 -0.000019773584 30 -0.000063056724 0.000091074736 0.000096206688 31 -0.000047541049 -0.000000791933 0.000008823568 32 -0.000031448945 -0.000025556430 0.000037370758 33 0.000013510731 -0.000079781261 0.000009495737 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:44:40 2023 Module time: user time = 56.89 seconds = 0.95 minutes system time = 0.52 seconds = 0.01 minutes total time = 58 seconds = 0.97 minutes Total time: user time = 15110.58 seconds = 251.84 minutes system time = 96.21 seconds = 1.60 minutes total time = 15231 seconds = 253.85 minutes ----------------------------------------- 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 -4.23017425 -0.12753345 0.04995285 6.000000 12.000000 -6.87192968 0.07740267 0.06434755 6.000000 12.000000 -6.37814771 4.72800745 0.08354354 6.000000 12.000000 -8.00115852 2.47046611 0.08244707 6.000000 12.000000 -3.80488426 4.40088110 0.04758859 1.000000 1.007825 -12.20888631 2.13481062 0.13014227 1.000000 1.007825 -12.16218833 7.20297580 0.18015661 7.000000 14.003074 -2.96640511 -2.36486611 0.10781833 7.000000 14.003074 -2.78820600 2.03218903 0.02877834 1.000000 1.007825 -7.38724178 8.86202330 0.13725263 6.000000 12.000000 -10.48487218 6.00420400 0.14420265 1.000000 1.007825 -2.43774972 5.94318951 0.02915425 1.000000 1.007825 -8.00228245 -1.64842017 0.08187664 6.000000 12.000000 -10.53073900 3.32524995 0.11822087 6.000000 12.000000 -7.99338718 6.89634068 0.12259429 1.000000 1.007825 -0.83776911 1.84911253 -0.04337946 1.000000 1.007825 -3.98732687 -3.96202415 -0.11763010 1.000000 1.007825 -1.02295821 -2.46585947 -0.04934766 6.000000 12.000000 3.79101765 -0.23202604 -0.18288072 6.000000 12.000000 6.57075609 -0.05616657 -0.18422702 6.000000 12.000000 6.65603268 -4.64094124 -0.01994786 6.000000 12.000000 7.96501501 -2.21657259 -0.09972399 6.000000 12.000000 3.97524002 -4.64984614 -0.03584126 1.000000 1.007825 2.95890169 -6.45779127 0.02736901 1.000000 1.007825 7.38383462 1.83883516 -0.24672252 8.000000 15.994915 2.50227543 1.73315138 -0.23513206 7.000000 14.003074 2.57883475 -2.59035970 -0.11414710 6.000000 12.000000 10.67197814 -2.75859353 -0.05339067 6.000000 12.000000 8.47863844 -6.52985621 0.07257823 6.000000 12.000000 10.94850877 -5.34010625 0.05257172 1.000000 1.007825 12.17220417 -1.35181178 -0.09194261 1.000000 1.007825 12.73480517 -6.36236706 0.11342071 1.000000 1.007825 8.13733775 -8.56039959 0.14942867 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.230174 -2.238512 Y(1) = -0.127533 -0.067488 Z(1) = 0.049953 0.026434 X(2) = -6.871930 -3.636469 Y(2) = 0.077403 0.040960 Z(2) = 0.064348 0.034051 X(3) = -6.378148 -3.375170 Y(3) = 4.728007 2.501954 Z(3) = 0.083544 0.044209 X(4) = -8.001159 -4.234031 Y(4) = 2.470466 1.307314 Z(4) = 0.082447 0.043629 X(5) = -3.804884 -2.013458 Y(5) = 4.400881 2.328846 Z(5) = 0.047589 0.025183 X(6) = -12.208886 -6.460664 Y(6) = 2.134811 1.129693 Z(6) = 0.130142 0.068868 X(7) = -12.162188 -6.435953 Y(7) = 7.202976 3.811651 Z(7) = 0.180157 0.095335 X(8) = -2.966405 -1.569754 Y(8) = -2.364866 -1.251433 Z(8) = 0.107818 0.057055 X(9) = -2.788206 -1.475455 Y(9) = 2.032189 1.075388 Z(9) = 0.028778 0.015229 X(10) = -7.387242 -3.909160 Y(10) = 8.862023 4.689581 Z(10) = 0.137253 0.072631 X(11) = -10.484872 -5.548355 Y(11) = 6.004204 3.177288 Z(11) = 0.144203 0.076309 X(12) = -2.437750 -1.290002 Y(12) = 5.943190 3.145000 Z(12) = 0.029154 0.015428 X(13) = -8.002282 -4.234626 Y(13) = -1.648420 -0.872306 Z(13) = 0.081877 0.043327 X(14) = -10.530739 -5.572627 Y(14) = 3.325250 1.759646 Z(14) = 0.118221 0.062560 X(15) = -7.993387 -4.229918 Y(15) = 6.896341 3.649386 Z(15) = 0.122594 0.064874 X(16) = -0.837769 -0.443328 Y(16) = 1.849113 0.978508 Z(16) = -0.043379 -0.022955 X(17) = -3.987327 -2.110003 Y(17) = -3.962024 -2.096613 Z(17) = -0.117630 -0.062247 X(18) = -1.022958 -0.541326 Y(18) = -2.465859 -1.304877 Z(18) = -0.049348 -0.026114 X(19) = 3.791018 2.006120 Y(19) = -0.232026 -0.122783 Z(19) = -0.182881 -0.096776 X(20) = 6.570756 3.477094 Y(20) = -0.056167 -0.029722 Z(20) = -0.184227 -0.097489 X(21) = 6.656033 3.522221 Y(21) = -4.640941 -2.455880 Z(21) = -0.019948 -0.010556 X(22) = 7.965015 4.214904 Y(22) = -2.216573 -1.172960 Z(22) = -0.099724 -0.052772 X(23) = 3.975240 2.103606 Y(23) = -4.649846 -2.460593 Z(23) = -0.035841 -0.018966 X(24) = 2.958902 1.565783 Y(24) = -6.457791 -3.417316 Z(24) = 0.027369 0.014483 X(25) = 7.383835 3.907357 Y(25) = 1.838835 0.973070 Z(25) = -0.246723 -0.130560 X(26) = 2.502275 1.324147 Y(26) = 1.733151 0.917144 Z(26) = -0.235132 -0.124427 X(27) = 2.578835 1.364661 Y(27) = -2.590360 -1.370759 Z(27) = -0.114147 -0.060404 X(28) = 10.671978 5.647368 Y(28) = -2.758594 -1.459785 Z(28) = -0.053391 -0.028253 X(29) = 8.478638 4.486702 Y(29) = -6.529856 -3.455451 Z(29) = 0.072578 0.038407 X(30) = 10.948509 5.793701 Y(30) = -5.340106 -2.825863 Z(30) = 0.052572 0.027820 X(31) = 12.172204 6.441253 Y(31) = -1.351812 -0.715348 Z(31) = -0.091943 -0.048654 X(32) = 12.734805 6.738969 Y(32) = -6.362367 -3.366820 Z(32) = 0.113421 0.060020 X(33) = 8.137338 4.306094 Y(33) = -8.560400 -4.529968 Z(33) = 0.149429 0.079074 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.23851 0.00024 -0.00082 -2.23933 Y(1) -0.06749 -0.00063 -0.00119 -0.06868 Z(1) 0.02643 0.00020 0.00027 0.02671 X(2) -3.63647 0.00003 -0.00092 -3.63739 Y(2) 0.04096 0.00007 -0.00009 0.04087 Z(2) 0.03405 -0.00003 0.00094 0.03499 X(3) -3.37517 0.00100 0.00106 -3.37411 Y(3) 2.50195 -0.00074 -0.00017 2.50178 Z(3) 0.04421 0.00006 -0.00001 0.04420 X(4) -4.23403 0.00098 0.00005 -4.23398 Y(4) 1.30731 0.00084 0.00053 1.30784 Z(4) 0.04363 0.00076 0.00030 0.04393 X(5) -2.01346 0.00014 0.00090 -2.01256 Y(5) 2.32885 -0.00007 -0.00132 2.32753 Z(5) 0.02518 -0.00003 -0.00077 0.02442 X(6) -6.46066 -0.00074 -0.00082 -6.46148 Y(6) 1.12969 0.00098 0.00289 1.13259 Z(6) 0.06887 -0.00012 -0.00397 0.06489 X(7) -6.43595 0.00113 0.00198 -6.43398 Y(7) 3.81165 -0.00013 0.00202 3.81367 Z(7) 0.09533 -0.00061 -0.00075 0.09458 X(8) -1.56975 -0.00184 -0.00183 -1.57159 Y(8) -1.25143 -0.00048 -0.00162 -1.25305 Z(8) 0.05706 -0.00035 -0.00200 0.05506 X(9) -1.47546 -0.00046 -0.00004 -1.47550 Y(9) 1.07539 -0.00077 -0.00172 1.07366 Z(9) 0.01523 -0.00010 -0.00095 0.01428 X(10) -3.90916 -0.00088 0.00180 -3.90736 Y(10) 4.68958 -0.00014 0.00052 4.69010 Z(10) 0.07263 -0.00050 0.00186 0.07449 X(11) -5.54836 -0.00060 0.00148 -5.54688 Y(11) 3.17729 0.00098 0.00165 3.17894 Z(11) 0.07631 0.00008 -0.00065 0.07566 X(12) -1.29000 0.00056 0.00161 -1.28839 Y(12) 3.14500 -0.00046 -0.00195 3.14305 Z(12) 0.01543 -0.00012 -0.00217 0.01326 X(13) -4.23463 0.00012 -0.00143 -4.23605 Y(13) -0.87231 -0.00158 0.00006 -0.87225 Z(13) 0.04333 0.00048 0.00223 0.04556 X(14) -5.57263 -0.00045 0.00019 -5.57244 Y(14) 1.75965 -0.00003 0.00165 1.76130 Z(14) 0.06256 -0.00028 -0.00187 0.06069 X(15) -4.22992 0.00081 0.00194 -4.22798 Y(15) 3.64939 0.00023 0.00054 3.64992 Z(15) 0.06487 -0.00003 0.00033 0.06520 X(16) -0.44333 0.00062 0.00019 -0.44314 Y(16) 0.97851 -0.00058 -0.00229 0.97622 Z(16) -0.02296 0.00028 -0.00075 -0.02370 X(17) -2.11000 0.00036 -0.00277 -2.11277 Y(17) -2.09661 0.00051 -0.00186 -2.09847 Z(17) -0.06225 -0.00000 0.00517 -0.05708 X(18) -0.54133 0.00068 -0.00140 -0.54273 Y(18) -1.30488 0.00017 -0.00278 -1.30766 Z(18) -0.02611 -0.00024 0.00238 -0.02374 X(19) 2.00612 0.00033 -0.00065 2.00547 Y(19) -0.12278 -0.00167 -0.00072 -0.12351 Z(19) -0.09678 0.00151 0.00301 -0.09377 X(20) 3.47709 0.00003 -0.00084 3.47626 Y(20) -0.02972 0.00027 0.00016 -0.02956 Z(20) -0.09749 -0.00009 0.00090 -0.09659 X(21) 3.52222 0.00015 0.00043 3.52265 Y(21) -2.45588 -0.00022 0.00023 -2.45565 Z(21) -0.01056 -0.00009 -0.00146 -0.01202 X(22) 4.21490 0.00025 -0.00003 4.21487 Y(22) -1.17296 -0.00045 0.00052 -1.17244 Z(22) -0.05277 -0.00006 -0.00113 -0.05390 X(23) 2.10361 -0.00028 0.00038 2.10399 Y(23) -2.46059 0.00078 -0.00028 -2.46087 Z(23) -0.01897 0.00051 0.00052 -0.01845 X(24) 1.56578 -0.00024 0.00096 1.56675 Y(24) -3.41732 0.00041 -0.00055 -3.41787 Z(24) 0.01448 -0.00044 -0.00033 0.01415 X(25) 3.90736 -0.00158 -0.00263 3.90473 Y(25) 0.97307 0.00073 0.00095 0.97402 Z(25) -0.13056 0.00018 0.00121 -0.12935 X(26) 1.32415 0.00024 -0.00095 1.32320 Y(26) 0.91714 0.00055 -0.00079 0.91635 Z(26) -0.12443 0.00038 0.00366 -0.12076 X(27) 1.36466 0.00050 -0.00021 1.36445 Y(27) -1.37076 0.00081 -0.00066 -1.37142 Z(27) -0.06040 -0.00035 0.00276 -0.05764 X(28) 5.64737 -0.00060 0.00007 5.64743 Y(28) -1.45978 0.00037 0.00133 -1.45846 Z(28) -0.02825 0.00012 -0.00039 -0.02864 X(29) 4.48670 -0.00055 0.00107 4.48778 Y(29) -3.45545 0.00071 0.00089 -3.45456 Z(29) 0.03841 0.00016 -0.00200 0.03641 X(30) 5.79370 0.00052 0.00079 5.79449 Y(30) -2.82586 -0.00075 0.00133 -2.82453 Z(30) 0.02782 -0.00079 -0.00168 0.02614 X(31) 6.44125 0.00039 -0.00001 6.44124 Y(31) -0.71535 0.00001 0.00157 -0.71377 Z(31) -0.04865 -0.00007 0.00065 -0.04801 X(32) 6.73897 0.00026 0.00140 6.74037 Y(32) -3.36682 0.00021 0.00226 -3.36456 Z(32) 0.06002 -0.00031 -0.00006 0.05996 X(33) 4.30609 -0.00011 0.00194 4.30803 Y(33) -4.52997 0.00066 0.00085 -4.52912 Z(33) 0.07907 -0.00008 -0.00258 0.07649 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 61 -856.99945848 -6.20e-06 2.24e-04 * 7.28e-05 o 9.77e-03 2.94e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2393275085 -0.0686827538 0.0267082088 C -3.6373885959 0.0408704217 0.0349892143 C -3.3741149937 2.5017826724 0.0441975223 C -4.2339818660 1.3078423564 0.0439276793 C -2.0125585960 2.3275251535 0.0244151257 H -6.4614838449 1.1325858226 0.0648941226 H -6.4339766781 3.8136746146 0.0945822033 N -1.5715888206 -1.2530536511 0.0550596850 N -1.4754951714 1.0736643937 0.0142792193 H -3.9073552718 4.6901027014 0.0744874200 C -5.5468783558 3.1789353086 0.0756554547 H -1.2883884643 3.1430528122 0.0132555564 H -4.2360535615 -0.8722503578 0.0455618993 C -5.5724401000 1.7612986399 0.0606901029 C -4.2279813065 3.6499246749 0.0651996197 H -0.4431373889 0.9762179134 -0.0237014293 H -2.1127722276 -2.0984708939 -0.0570758822 H -0.5427305197 -1.3076597182 -0.0237386490 C 2.0054748593 -0.1235075119 -0.0937697740 C 3.4762580922 -0.0295603282 -0.0965878969 C 3.5226547611 -2.4556481225 -0.0120159045 C 4.2148709145 -1.1724397121 -0.0539006203 C 2.1039890275 -2.4608719481 -0.0184459952 H 1.5667473760 -3.4178709181 0.0141480990 H 3.9047260260 0.9740189556 -0.1293485900 O 1.3231985866 0.9163515637 -0.1207628076 N 1.3644488407 -1.3714186379 -0.0576435745 C 5.6474341014 -1.4584568687 -0.0286419498 C 4.4877765107 -3.4545622576 0.0364055004 C 5.7944897275 -2.8245325474 0.0261357014 H 6.4412383554 -0.7137732318 -0.0480078741 H 6.7403700844 -3.3645558160 0.0599615000 H 4.3080325456 -4.5291230937 0.0764924578 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.239394528527 -0.068658144697 0.026653104395 C -3.637455615904 0.040895030728 0.034934109910 C -3.374182013663 2.501807281437 0.044142417881 C -4.234048885959 1.307866965419 0.043872574893 C -2.012625615969 2.327549762544 0.024360021240 H -6.461550864860 1.132610431680 0.064839018139 H -6.434043698128 3.813699223606 0.094527098901 N -1.571655840592 -1.253029042015 0.055004580550 N -1.475562191350 1.073689002742 0.014224114839 H -3.907422291839 4.690127310493 0.074432315581 C -5.546945375836 3.178959917652 0.075600350312 H -1.288455484312 3.143077421237 0.013200452008 H -4.236120581477 -0.872225748706 0.045506794870 C -5.572507119957 1.761323248992 0.060634998515 C -4.228048326507 3.649949283999 0.065144515290 H -0.443204408885 0.976242522446 -0.023756533684 H -2.112839247589 -2.098446284843 -0.057130986663 H -0.542797539674 -1.307635109186 -0.023793753428 C 2.005407839278 -0.123482902864 -0.093824878460 C 3.476191072224 -0.029535719135 -0.096643001316 C 3.522587741121 -2.455623513402 -0.012071008968 C 4.214803894452 -1.172415103038 -0.053955724740 C 2.103922007520 -2.460847339072 -0.018501099677 H 1.566680356036 -3.417846309021 0.014092994531 H 3.904659006025 0.974043564624 -0.129403694441 O 1.323131566556 0.916376172798 -0.120817912057 N 1.364381820729 -1.371394028837 -0.057698678910 C 5.647367081440 -1.458432259644 -0.028697054223 C 4.487709490704 -3.454537648587 0.036350395968 C 5.794422707519 -2.824507938359 0.026080596948 H 6.441171335365 -0.713748622746 -0.048062978500 H 6.740303064444 -3.364531206915 0.059906395528 H 4.307965525583 -4.529098484648 0.076437353402 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:44:40 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.239394528527 -0.068658144697 0.026653104395 12.000000000000 C -3.637455615904 0.040895030728 0.034934109910 12.000000000000 C -3.374182013663 2.501807281437 0.044142417881 12.000000000000 C -4.234048885959 1.307866965419 0.043872574893 12.000000000000 C -2.012625615969 2.327549762544 0.024360021240 12.000000000000 H -6.461550864860 1.132610431680 0.064839018139 1.007825032230 H -6.434043698128 3.813699223606 0.094527098901 1.007825032230 N -1.571655840592 -1.253029042015 0.055004580550 14.003074004430 N -1.475562191350 1.073689002742 0.014224114839 14.003074004430 H -3.907422291839 4.690127310493 0.074432315581 1.007825032230 C -5.546945375836 3.178959917652 0.075600350312 12.000000000000 H -1.288455484312 3.143077421237 0.013200452008 1.007825032230 H -4.236120581477 -0.872225748706 0.045506794870 1.007825032230 C -5.572507119957 1.761323248992 0.060634998515 12.000000000000 C -4.228048326507 3.649949283999 0.065144515290 12.000000000000 H -0.443204408885 0.976242522446 -0.023756533684 1.007825032230 H -2.112839247589 -2.098446284843 -0.057130986663 1.007825032230 H -0.542797539674 -1.307635109186 -0.023793753428 1.007825032230 C 2.005407839278 -0.123482902864 -0.093824878460 12.000000000000 C 3.476191072224 -0.029535719135 -0.096643001316 12.000000000000 C 3.522587741121 -2.455623513402 -0.012071008968 12.000000000000 C 4.214803894452 -1.172415103038 -0.053955724740 12.000000000000 C 2.103922007520 -2.460847339072 -0.018501099677 12.000000000000 H 1.566680356036 -3.417846309021 0.014092994531 1.007825032230 H 3.904659006025 0.974043564624 -0.129403694441 1.007825032230 O 1.323131566556 0.916376172798 -0.120817912057 15.994914619570 N 1.364381820729 -1.371394028837 -0.057698678910 14.003074004430 C 5.647367081440 -1.458432259644 -0.028697054223 12.000000000000 C 4.487709490704 -3.454537648587 0.036350395968 12.000000000000 C 5.794422707519 -2.824507938359 0.026080596948 12.000000000000 H 6.441171335365 -0.713748622746 -0.048062978500 1.007825032230 H 6.740303064444 -3.364531206915 0.059906395528 1.007825032230 H 4.307965525583 -4.529098484648 0.076437353402 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04868 B = 0.00390 C = 0.00361 [cm^-1] Rotational constants: A = 1459.38942 B = 117.03383 C = 108.36826 [MHz] Nuclear repulsion = 1324.012765311106250 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682360 Total Blocks = 5007 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.030 GiB; user supplied 45.821 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46920 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3693 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.074 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1878608971E-04. Reciprocal condition number of the overlap matrix is 6.9777736513E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99923171715648 -8.56999e+02 2.29566e-05 @DF-RKS iter 1: -856.99946035660855 -2.28639e-04 5.50738e-06 DIIS @DF-RKS iter 2: -856.99942246466367 3.78919e-05 1.67928e-05 DIIS @DF-RKS iter 3: -856.99935244842368 7.00162e-05 2.75103e-05 DIIS @DF-RKS iter 4: -856.99946186140312 -1.09413e-04 2.35802e-06 DIIS @DF-RKS iter 5: -856.99946212533246 -2.63929e-07 7.38441e-07 DIIS @DF-RKS iter 6: -856.99946217611728 -5.07848e-08 3.74145e-07 DIIS @DF-RKS iter 7: -856.99946218883474 -1.27175e-08 1.40679e-07 DIIS @DF-RKS iter 8: -856.99946219106380 -2.22906e-09 4.74223e-08 DIIS @DF-RKS iter 9: -856.99946219127435 -2.10548e-10 9.35637e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000160728 ; deviation = 1.607e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135670 2A -14.379618 3A -14.342872 4A -14.336899 5A -10.297222 6A -10.274909 7A -10.255354 8A -10.235892 9A -10.221962 10A -10.218540 11A -10.217796 12A -10.209671 13A -10.208496 14A -10.201751 15A -10.186488 16A -10.184348 17A -10.176988 18A -10.170258 19A -10.164400 20A -10.159049 21A -1.047295 22A -0.992011 23A -0.938729 24A -0.904839 25A -0.883149 26A -0.850423 27A -0.787934 28A -0.767524 29A -0.749031 30A -0.739298 31A -0.693459 32A -0.680027 33A -0.644328 34A -0.635491 35A -0.604525 36A -0.590267 37A -0.571018 38A -0.564254 39A -0.541690 40A -0.537293 41A -0.513694 42A -0.498884 43A -0.493092 44A -0.478953 45A -0.473819 46A -0.455452 47A -0.448043 48A -0.439712 49A -0.437478 50A -0.432903 51A -0.431203 52A -0.406783 53A -0.401730 54A -0.386853 55A -0.384396 56A -0.369793 57A -0.367232 58A -0.361613 59A -0.351882 60A -0.334308 61A -0.331235 62A -0.319801 63A -0.297223 64A -0.278998 65A -0.268900 66A -0.249937 67A -0.237549 68A -0.215079 69A -0.153563 Virtual: 70A -0.139458 71A -0.035703 72A -0.026128 73A 0.025102 74A 0.031731 75A 0.055912 76A 0.059520 77A 0.070439 78A 0.079907 79A 0.086997 80A 0.088681 81A 0.097957 82A 0.101028 83A 0.107487 84A 0.117619 85A 0.118911 86A 0.135380 87A 0.145486 88A 0.150696 89A 0.161463 90A 0.167234 91A 0.168490 92A 0.197153 93A 0.203921 94A 0.222175 95A 0.235739 96A 0.248563 97A 0.253127 98A 0.268899 99A 0.281834 100A 0.286494 101A 0.297776 102A 0.306853 103A 0.318292 104A 0.323464 105A 0.347699 106A 0.371267 107A 0.380727 108A 0.386769 109A 0.392962 110A 0.402872 111A 0.413328 112A 0.415482 113A 0.424545 114A 0.431634 115A 0.441767 116A 0.453693 117A 0.460597 118A 0.471458 119A 0.473289 120A 0.477863 121A 0.483328 122A 0.483464 123A 0.489426 124A 0.494687 125A 0.500698 126A 0.504750 127A 0.510161 128A 0.510553 129A 0.512686 130A 0.520234 131A 0.523246 132A 0.539736 133A 0.540244 134A 0.548021 135A 0.551760 136A 0.563191 137A 0.564759 138A 0.583442 139A 0.587570 140A 0.596575 141A 0.597549 142A 0.606531 143A 0.614149 144A 0.618654 145A 0.619551 146A 0.630404 147A 0.643947 148A 0.652362 149A 0.662352 150A 0.677192 151A 0.681831 152A 0.683863 153A 0.694124 154A 0.698618 155A 0.702104 156A 0.704216 157A 0.717596 158A 0.721067 159A 0.725537 160A 0.735343 161A 0.758637 162A 0.771105 163A 0.802356 164A 0.811879 165A 0.814466 166A 0.831648 167A 0.836384 168A 0.848486 169A 0.857586 170A 0.866048 171A 0.877000 172A 0.886215 173A 0.891206 174A 0.898813 175A 0.913094 176A 0.918966 177A 0.922360 178A 0.926806 179A 0.942217 180A 0.957438 181A 0.962809 182A 0.964950 183A 0.989732 184A 0.993658 185A 1.002190 186A 1.009723 187A 1.015929 188A 1.019553 189A 1.030381 190A 1.034947 191A 1.038759 192A 1.040248 193A 1.048551 194A 1.053071 195A 1.060338 196A 1.064737 197A 1.081651 198A 1.099979 199A 1.112331 200A 1.118626 201A 1.129591 202A 1.151468 203A 1.157479 204A 1.173783 205A 1.182467 206A 1.185121 207A 1.192000 208A 1.199965 209A 1.228795 210A 1.242675 211A 1.243975 212A 1.291849 213A 1.300457 214A 1.314021 215A 1.323462 216A 1.346918 217A 1.365445 218A 1.383023 219A 1.392566 220A 1.406797 221A 1.417298 222A 1.423670 223A 1.437641 224A 1.443559 225A 1.452812 226A 1.471497 227A 1.475070 228A 1.495555 229A 1.499197 230A 1.509190 231A 1.514274 232A 1.524498 233A 1.528652 234A 1.539997 235A 1.545828 236A 1.554839 237A 1.559684 238A 1.560258 239A 1.575313 240A 1.590714 241A 1.597962 242A 1.612336 243A 1.614656 244A 1.621475 245A 1.628169 246A 1.634366 247A 1.638744 248A 1.662287 249A 1.672895 250A 1.678474 251A 1.683262 252A 1.686818 253A 1.687319 254A 1.694457 255A 1.697255 256A 1.704610 257A 1.735302 258A 1.739127 259A 1.745933 260A 1.746401 261A 1.778067 262A 1.781757 263A 1.783216 264A 1.795592 265A 1.801344 266A 1.805026 267A 1.817882 268A 1.819735 269A 1.829333 270A 1.850414 271A 1.869761 272A 1.871893 273A 1.878944 274A 1.884577 275A 1.902830 276A 1.906261 277A 1.935235 278A 1.937302 279A 1.962933 280A 1.980732 281A 2.010213 282A 2.026470 283A 2.037034 284A 2.046432 285A 2.057387 286A 2.060874 287A 2.070134 288A 2.081439 289A 2.093820 290A 2.108030 291A 2.119639 292A 2.135035 293A 2.140921 294A 2.149659 295A 2.162882 296A 2.171080 297A 2.179573 298A 2.195937 299A 2.206684 300A 2.223701 301A 2.242325 302A 2.251060 303A 2.255897 304A 2.271665 305A 2.286178 306A 2.317623 307A 2.372012 308A 2.382988 309A 2.397746 310A 2.423818 311A 2.436205 312A 2.441955 313A 2.455953 314A 2.461005 315A 2.466324 316A 2.480303 317A 2.494274 318A 2.503451 319A 2.506110 320A 2.532466 321A 2.545471 322A 2.593446 323A 2.612063 324A 2.623709 325A 2.660130 326A 2.686830 327A 2.705455 328A 2.712932 329A 2.765114 330A 2.806860 331A 2.807791 332A 2.818817 333A 2.877606 334A 2.933350 335A 2.960978 336A 3.002345 337A 3.014116 338A 3.041251 339A 3.215413 340A 3.261677 341A 3.298778 342A 3.346123 343A 3.391593 344A 3.508057 345A 3.555382 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99946219127435 => Energetics <= Nuclear Repulsion Energy = 1324.0127653111062500 One-Electron Energy = -3789.3890560542367894 Two-Electron Energy = 1706.3069360890333428 DFT Exchange-Correlation Energy = -97.9301075371770935 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994621912742332 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 : 3.7972908 -2.3002307 1.4970601 Dipole Y : -0.0739236 -1.4664177 -1.5403413 Dipole Z : -0.1928555 0.1501259 -0.0427296 Magnitude : 2.1484101 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:46:57 2023 Module time: user time = 135.55 seconds = 2.26 minutes system time = 0.71 seconds = 0.01 minutes total time = 137 seconds = 2.28 minutes Total time: user time = 15246.36 seconds = 254.11 minutes system time = 96.93 seconds = 1.62 minutes total time = 15368 seconds = 256.13 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:46:57 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.239394528527 -0.068658144697 0.026653104395 12.000000000000 C -3.637455615904 0.040895030728 0.034934109910 12.000000000000 C -3.374182013663 2.501807281437 0.044142417881 12.000000000000 C -4.234048885959 1.307866965419 0.043872574893 12.000000000000 C -2.012625615969 2.327549762544 0.024360021240 12.000000000000 H -6.461550864860 1.132610431680 0.064839018139 1.007825032230 H -6.434043698128 3.813699223606 0.094527098901 1.007825032230 N -1.571655840592 -1.253029042015 0.055004580550 14.003074004430 N -1.475562191350 1.073689002742 0.014224114839 14.003074004430 H -3.907422291839 4.690127310493 0.074432315581 1.007825032230 C -5.546945375836 3.178959917652 0.075600350312 12.000000000000 H -1.288455484312 3.143077421237 0.013200452008 1.007825032230 H -4.236120581477 -0.872225748706 0.045506794870 1.007825032230 C -5.572507119957 1.761323248992 0.060634998515 12.000000000000 C -4.228048326507 3.649949283999 0.065144515290 12.000000000000 H -0.443204408885 0.976242522446 -0.023756533684 1.007825032230 H -2.112839247589 -2.098446284843 -0.057130986663 1.007825032230 H -0.542797539674 -1.307635109186 -0.023793753428 1.007825032230 C 2.005407839278 -0.123482902864 -0.093824878460 12.000000000000 C 3.476191072224 -0.029535719135 -0.096643001316 12.000000000000 C 3.522587741121 -2.455623513402 -0.012071008968 12.000000000000 C 4.214803894452 -1.172415103038 -0.053955724740 12.000000000000 C 2.103922007520 -2.460847339072 -0.018501099677 12.000000000000 H 1.566680356036 -3.417846309021 0.014092994531 1.007825032230 H 3.904659006025 0.974043564624 -0.129403694441 1.007825032230 O 1.323131566556 0.916376172798 -0.120817912057 15.994914619570 N 1.364381820729 -1.371394028837 -0.057698678910 14.003074004430 C 5.647367081440 -1.458432259644 -0.028697054223 12.000000000000 C 4.487709490704 -3.454537648587 0.036350395968 12.000000000000 C 5.794422707519 -2.824507938359 0.026080596948 12.000000000000 H 6.441171335365 -0.713748622746 -0.048062978500 1.007825032230 H 6.740303064444 -3.364531206915 0.059906395528 1.007825032230 H 4.307965525583 -4.529098484648 0.076437353402 1.007825032230 Nuclear repulsion = 1324.012765311106250 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682360 Total Blocks = 5007 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000097296943 0.000018000678 0.000069196815 2 -0.000024248848 -0.000004749671 -0.000055170873 3 -0.000070071711 0.000055931498 -0.000109507696 4 -0.000041541940 0.000027251595 0.000111183982 5 -0.000035157427 0.000023553060 0.000033206109 6 -0.000004075660 -0.000106220330 -0.000034208901 7 -0.000053593058 -0.000087122146 0.000088003584 8 -0.000006855130 0.000019293430 -0.000005572612 9 -0.000062762636 0.000116685350 -0.000007830107 10 0.000008227920 0.000015437101 0.000095322487 11 -0.000056954251 0.000060353757 0.000055588322 12 -0.000053520007 0.000059786130 -0.000025894823 13 -0.000045751541 0.000073840292 -0.000005008863 14 -0.000014819548 -0.000029797481 -0.000121316344 15 0.000027346361 -0.000013263642 -0.000003413111 16 0.000048916242 0.000059454176 -0.000064130613 17 -0.000019565599 -0.000026344659 0.000007281708 18 0.000059858177 -0.000056727246 0.000029605002 19 0.000013736356 0.000046090327 0.000016419617 20 0.000011066471 -0.000022837236 -0.000011208180 21 -0.000035270102 -0.000069965643 -0.000011323235 22 0.000013420595 -0.000093217897 -0.000185862670 23 -0.000065774810 0.000016365473 0.000004672081 24 0.000051672776 -0.000009948621 0.000020962976 25 0.000093564096 -0.000036854378 -0.000044338693 26 -0.000029789414 -0.000061792274 -0.000091498541 27 0.000022627835 -0.000037849790 0.000008921915 28 0.000007241966 -0.000062428674 0.000159285634 29 0.000003649195 0.000029205854 0.000034905310 30 -0.000111773202 0.000021761021 -0.000073161451 31 0.000023626062 0.000016387937 0.000011399578 32 0.000070989580 -0.000014288414 0.000109018604 33 0.000055679236 0.000006274173 -0.000009558269 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:47:56 2023 Module time: user time = 58.83 seconds = 0.98 minutes system time = 0.54 seconds = 0.01 minutes total time = 59 seconds = 0.98 minutes Total time: user time = 15305.20 seconds = 255.09 minutes system time = 97.47 seconds = 1.62 minutes total time = 15427 seconds = 257.12 minutes ----------------------------------------- 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 -4.23184235 -0.12974509 0.05036707 6.000000 12.000000 -6.87379491 0.07728041 0.06601590 6.000000 12.000000 -6.37627990 4.72773058 0.08341708 6.000000 12.000000 -8.00119280 2.47151037 0.08290715 6.000000 12.000000 -3.80331121 4.39843159 0.04603377 1.000000 1.007825 -12.21056148 2.14032352 0.12252799 1.000000 1.007825 -12.15858047 7.20684706 0.17863033 7.000000 14.003074 -2.96999910 -2.36788172 0.10394359 7.000000 14.003074 -2.78840842 2.02897816 0.02687968 1.000000 1.007825 -7.38395799 8.86305611 0.14065669 6.000000 12.000000 -10.48220759 6.00736361 0.14286396 1.000000 1.007825 -2.43482799 5.93955552 0.02494524 1.000000 1.007825 -8.00510773 -1.64826778 0.08599538 6.000000 12.000000 -10.53051229 3.32841856 0.11458354 6.000000 12.000000 -7.98985338 6.89740452 0.12310529 1.000000 1.007825 -0.83753495 1.84483100 -0.04489334 1.000000 1.007825 -3.99268753 -3.96548877 -0.10796192 1.000000 1.007825 -1.02573869 -2.47107223 -0.04496368 6.000000 12.000000 3.78967159 -0.23334887 -0.17730332 6.000000 12.000000 6.56904909 -0.05581442 -0.18262880 6.000000 12.000000 6.65672608 -4.64045591 -0.02281090 6.000000 12.000000 7.96482503 -2.21554345 -0.10196154 6.000000 12.000000 3.97583638 -4.65032751 -0.03496201 1.000000 1.007825 2.96059680 -6.45879346 0.02663190 1.000000 1.007825 7.37873613 1.84067557 -0.24453754 8.000000 15.994915 2.50035629 1.73169999 -0.22831276 7.000000 14.003074 2.57830797 -2.59155912 -0.10903470 6.000000 12.000000 10.67197711 -2.75603754 -0.05422957 6.000000 12.000000 8.48054187 -6.52813005 0.06869229 6.000000 12.000000 10.94987197 -5.33754644 0.04928519 1.000000 1.007825 12.17204975 -1.34878942 -0.09082587 1.000000 1.007825 12.73732679 -6.35804252 0.11320668 1.000000 1.007825 8.14087500 -8.55875573 0.14444566 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.231842 -2.239395 Y(1) = -0.129745 -0.068658 Z(1) = 0.050367 0.026653 X(2) = -6.873795 -3.637456 Y(2) = 0.077280 0.040895 Z(2) = 0.066016 0.034934 X(3) = -6.376280 -3.374182 Y(3) = 4.727731 2.501807 Z(3) = 0.083417 0.044142 X(4) = -8.001193 -4.234049 Y(4) = 2.471510 1.307867 Z(4) = 0.082907 0.043873 X(5) = -3.803311 -2.012626 Y(5) = 4.398432 2.327550 Z(5) = 0.046034 0.024360 X(6) = -12.210561 -6.461551 Y(6) = 2.140324 1.132610 Z(6) = 0.122528 0.064839 X(7) = -12.158580 -6.434044 Y(7) = 7.206847 3.813699 Z(7) = 0.178630 0.094527 X(8) = -2.969999 -1.571656 Y(8) = -2.367882 -1.253029 Z(8) = 0.103944 0.055005 X(9) = -2.788408 -1.475562 Y(9) = 2.028978 1.073689 Z(9) = 0.026880 0.014224 X(10) = -7.383958 -3.907422 Y(10) = 8.863056 4.690127 Z(10) = 0.140657 0.074432 X(11) = -10.482208 -5.546945 Y(11) = 6.007364 3.178960 Z(11) = 0.142864 0.075600 X(12) = -2.434828 -1.288455 Y(12) = 5.939556 3.143077 Z(12) = 0.024945 0.013200 X(13) = -8.005108 -4.236121 Y(13) = -1.648268 -0.872226 Z(13) = 0.085995 0.045507 X(14) = -10.530512 -5.572507 Y(14) = 3.328419 1.761323 Z(14) = 0.114584 0.060635 X(15) = -7.989853 -4.228048 Y(15) = 6.897405 3.649949 Z(15) = 0.123105 0.065145 X(16) = -0.837535 -0.443204 Y(16) = 1.844831 0.976243 Z(16) = -0.044893 -0.023757 X(17) = -3.992688 -2.112839 Y(17) = -3.965489 -2.098446 Z(17) = -0.107962 -0.057131 X(18) = -1.025739 -0.542798 Y(18) = -2.471072 -1.307635 Z(18) = -0.044964 -0.023794 X(19) = 3.789672 2.005408 Y(19) = -0.233349 -0.123483 Z(19) = -0.177303 -0.093825 X(20) = 6.569049 3.476191 Y(20) = -0.055814 -0.029536 Z(20) = -0.182629 -0.096643 X(21) = 6.656726 3.522588 Y(21) = -4.640456 -2.455624 Z(21) = -0.022811 -0.012071 X(22) = 7.964825 4.214804 Y(22) = -2.215543 -1.172415 Z(22) = -0.101962 -0.053956 X(23) = 3.975836 2.103922 Y(23) = -4.650328 -2.460847 Z(23) = -0.034962 -0.018501 X(24) = 2.960597 1.566680 Y(24) = -6.458793 -3.417846 Z(24) = 0.026632 0.014093 X(25) = 7.378736 3.904659 Y(25) = 1.840676 0.974044 Z(25) = -0.244538 -0.129404 X(26) = 2.500356 1.323132 Y(26) = 1.731700 0.916376 Z(26) = -0.228313 -0.120818 X(27) = 2.578308 1.364382 Y(27) = -2.591559 -1.371394 Z(27) = -0.109035 -0.057699 X(28) = 10.671977 5.647367 Y(28) = -2.756038 -1.458432 Z(28) = -0.054230 -0.028697 X(29) = 8.480542 4.487709 Y(29) = -6.528130 -3.454538 Z(29) = 0.068692 0.036350 X(30) = 10.949872 5.794423 Y(30) = -5.337546 -2.824508 Z(30) = 0.049285 0.026081 X(31) = 12.172050 6.441171 Y(31) = -1.348789 -0.713749 Z(31) = -0.090826 -0.048063 X(32) = 12.737327 6.740303 Y(32) = -6.358043 -3.364531 Z(32) = 0.113207 0.059906 X(33) = 8.140875 4.307966 Y(33) = -8.558756 -4.529098 Z(33) = 0.144446 0.076437 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.23939 -0.00080 -0.00095 -2.24035 Y(1) -0.06866 -0.00015 -0.00066 -0.06932 Z(1) 0.02665 -0.00057 -0.00032 0.02634 X(2) -3.63746 0.00020 -0.00084 -3.63830 Y(2) 0.04090 0.00004 -0.00005 0.04085 Z(2) 0.03493 0.00045 0.00075 0.03568 X(3) -3.37418 0.00058 0.00066 -3.37353 Y(3) 2.50181 -0.00046 -0.00005 2.50176 Z(3) 0.04414 0.00090 0.00055 0.04469 X(4) -4.23405 0.00034 -0.00009 -4.23414 Y(4) 1.30787 -0.00022 0.00040 1.30827 Z(4) 0.04387 -0.00092 -0.00057 0.04330 X(5) -2.01263 0.00029 0.00054 -2.01209 Y(5) 2.32755 -0.00019 -0.00085 2.32670 Z(5) 0.02436 -0.00027 -0.00066 0.02370 X(6) -6.46155 0.00003 -0.00067 -6.46223 Y(6) 1.13261 0.00088 0.00270 1.13531 Z(6) 0.06484 0.00028 -0.00194 0.06290 X(7) -6.43404 0.00044 0.00139 -6.43265 Y(7) 3.81370 0.00072 0.00208 3.81578 Z(7) 0.09453 -0.00073 -0.00105 0.09348 X(8) -1.57166 0.00006 -0.00150 -1.57316 Y(8) -1.25303 -0.00016 -0.00077 -1.25379 Z(8) 0.05500 0.00005 -0.00116 0.05384 X(9) -1.47556 0.00052 -0.00029 -1.47585 Y(9) 1.07369 -0.00096 -0.00124 1.07244 Z(9) 0.01422 0.00006 -0.00055 0.01368 X(10) -3.90742 -0.00007 0.00089 -3.90654 Y(10) 4.69013 -0.00013 0.00039 4.69052 Z(10) 0.07443 -0.00079 0.00016 0.07459 X(11) -5.54695 0.00047 0.00082 -5.54613 Y(11) 3.17896 -0.00050 0.00122 3.18018 Z(11) 0.07560 -0.00046 -0.00085 0.07475 X(12) -1.28846 0.00044 0.00110 -1.28736 Y(12) 3.14308 -0.00049 -0.00135 3.14173 Z(12) 0.01320 0.00021 -0.00113 0.01207 X(13) -4.23612 0.00038 -0.00085 -4.23697 Y(13) -0.87223 -0.00061 -0.00006 -0.87229 Z(13) 0.04551 0.00004 0.00118 0.04668 X(14) -5.57251 0.00012 0.00012 -5.57239 Y(14) 1.76132 0.00025 0.00133 1.76265 Z(14) 0.06063 0.00100 -0.00019 0.06044 X(15) -4.22805 -0.00023 0.00106 -4.22699 Y(15) 3.64995 0.00011 0.00040 3.65035 Z(15) 0.06514 0.00003 0.00014 0.06528 X(16) -0.44320 -0.00040 -0.00027 -0.44347 Y(16) 0.97624 -0.00049 -0.00177 0.97448 Z(16) -0.02376 0.00053 0.00010 -0.02366 X(17) -2.11284 0.00016 -0.00187 -2.11471 Y(17) -2.09845 0.00022 -0.00087 -2.09932 Z(17) -0.05713 -0.00006 0.00276 -0.05437 X(18) -0.54280 -0.00049 -0.00141 -0.54421 Y(18) -1.30764 0.00047 -0.00101 -1.30864 Z(18) -0.02379 -0.00024 0.00112 -0.02267 X(19) 2.00541 -0.00011 -0.00064 2.00477 Y(19) -0.12348 -0.00038 -0.00086 -0.12435 Z(19) -0.09382 -0.00014 0.00148 -0.09234 X(20) 3.47619 -0.00009 -0.00077 3.47542 Y(20) -0.02954 0.00019 0.00014 -0.02940 Z(20) -0.09664 0.00009 0.00078 -0.09586 X(21) 3.52259 0.00029 0.00082 3.52340 Y(21) -2.45562 0.00058 0.00025 -2.45537 Z(21) -0.01207 0.00009 -0.00061 -0.01268 X(22) 4.21480 -0.00011 0.00015 4.21495 Y(22) -1.17242 0.00077 0.00069 -1.17172 Z(22) -0.05396 0.00153 0.00045 -0.05351 X(23) 2.10392 0.00054 0.00078 2.10470 Y(23) -2.46085 -0.00013 -0.00057 -2.46142 Z(23) -0.01850 -0.00004 0.00025 -0.01825 X(24) 1.56668 -0.00043 0.00081 1.56749 Y(24) -3.41785 0.00008 -0.00066 -3.41850 Z(24) 0.01409 -0.00017 -0.00031 0.01378 X(25) 3.90466 -0.00077 -0.00234 3.90232 Y(25) 0.97404 0.00030 0.00084 0.97488 Z(25) -0.12940 0.00037 0.00108 -0.12832 X(26) 1.32313 0.00025 -0.00043 1.32270 Y(26) 0.91638 0.00051 -0.00062 0.91576 Z(26) -0.12082 0.00075 0.00265 -0.11817 X(27) 1.36438 -0.00019 -0.00006 1.36432 Y(27) -1.37139 0.00031 -0.00098 -1.37238 Z(27) -0.05770 -0.00007 0.00151 -0.05619 X(28) 5.64737 -0.00006 0.00019 5.64756 Y(28) -1.45843 0.00051 0.00109 -1.45735 Z(28) -0.02870 -0.00131 -0.00103 -0.02972 X(29) 4.48771 -0.00003 0.00118 4.48889 Y(29) -3.45454 -0.00024 0.00052 -3.45402 Z(29) 0.03635 -0.00029 -0.00136 0.03499 X(30) 5.79442 0.00092 0.00093 5.79535 Y(30) -2.82451 -0.00018 0.00110 -2.82341 Z(30) 0.02608 0.00060 -0.00082 0.02526 X(31) 6.44117 -0.00019 -0.00001 6.44116 Y(31) -0.71375 -0.00014 0.00127 -0.71248 Z(31) -0.04806 -0.00009 0.00021 -0.04785 X(32) 6.74030 -0.00058 0.00115 6.74145 Y(32) -3.36453 0.00012 0.00152 -3.36301 Z(32) 0.05991 -0.00090 -0.00105 0.05885 X(33) 4.30797 -0.00046 0.00130 4.30927 Y(33) -4.52910 -0.00005 0.00043 -4.52867 Z(33) 0.07644 0.00008 -0.00159 0.07485 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 62 -856.99946219 -3.71e-06 1.86e-04 * 5.80e-05 o 5.22e-03 1.98e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2403480206 -0.0693156103 0.0263363670 C -3.6382968557 0.0408495536 0.0356791926 C -3.3735266642 2.5017601288 0.0446885368 C -4.2341365274 1.3082689500 0.0433001365 C -2.0120889131 2.3266970890 0.0236980419 H -6.4622253194 1.1353148178 0.0628972009 H -6.4326536599 3.8157769387 0.0934801252 N -1.5731581801 -1.2537941169 0.0538448112 N -1.4758510446 1.0724442915 0.0136780866 H -3.9065351175 4.6905214870 0.0745889905 C -5.5461260221 3.1801780623 0.0747488032 H -1.2873587885 3.1417260798 0.0120738769 H -4.2369674724 -0.8722883202 0.0466820941 C -5.5723870219 1.7626502606 0.0604414586 C -4.2269923839 3.6503512038 0.0652819443 H -0.4434735215 0.9744760174 -0.0236612094 H -2.1147125109 -2.0993190954 -0.0543705032 H -0.5442056940 -1.3086405513 -0.0226706578 C 2.0047689346 -0.1243455510 -0.0923405184 C 3.4754174840 -0.0293980182 -0.0958612660 C 3.5234034774 -2.4553720163 -0.0126835649 C 4.2149492596 -1.1717232647 -0.0535106667 C 2.1047008045 -2.4614178397 -0.0182545230 H 1.5674936038 -3.4185038811 0.0137800897 H 3.9023207853 0.9748789053 -0.1283233797 O 1.3226974896 0.9157596526 -0.1181665174 N 1.3643234344 -1.3723761289 -0.0561880758 C 5.6475552127 -1.4573465718 -0.0297233037 C 4.4888913720 -3.4540195346 0.0349855358 C 5.7953516672 -2.8234094323 0.0252588635 H 6.4411600929 -0.7124768282 -0.0478493422 H 6.7414516412 -3.3630062493 0.0588530070 H 4.3092672381 -4.5286670977 0.0748452524 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.240399500127 -0.069319229158 0.026280193634 C -3.638348335237 0.040845934709 0.035623019258 C -3.373578143757 2.501756509920 0.044632363486 C -4.234188006912 1.308265331117 0.043243963110 C -2.012140392647 2.326693470167 0.023641868508 H -6.462276798986 1.135311198949 0.062841027493 H -6.432705139486 3.815773319826 0.093423951834 N -1.573209659599 -1.253797735754 0.053788637850 N -1.475902524162 1.072440672690 0.013621913234 H -3.906586597016 4.690517868115 0.074532817160 C -5.546177501650 3.180174443416 0.074692629884 H -1.287410267999 3.141722460982 0.012017703545 H -4.237018951904 -0.872291939055 0.046625920719 C -5.572438501444 1.762646641752 0.060385285235 C -4.227043863424 3.650347584926 0.065225770935 H -0.443525001033 0.974472398566 -0.023717382793 H -2.114763990415 -2.099322714209 -0.054426676593 H -0.544257173521 -1.308644170127 -0.022726831144 C 2.004717455085 -0.124349169857 -0.092396691811 C 3.475366004450 -0.029401637059 -0.095917439334 C 3.523351997864 -2.455375635174 -0.012739738273 C 4.214897780032 -1.171726883509 -0.053566840027 C 2.104649324916 -2.461421458585 -0.018310696404 H 1.567442124307 -3.418507499995 0.013723916359 H 3.902269305725 0.974875286474 -0.128379553016 O 1.322646010022 0.915756033768 -0.118222690809 N 1.364271954837 -1.372379747719 -0.056244249130 C 5.647503733178 -1.457350190689 -0.029779477108 C 4.488839892469 -3.454023153432 0.034929362483 C 5.795300187623 -2.823413051113 0.025202690086 H 6.441108613388 -0.712480447012 -0.047905515545 H 6.741400161672 -3.363009868153 0.058796833674 H 4.309215758577 -4.528670716591 0.074789079040 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:47:56 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.240399500127 -0.069319229158 0.026280193634 12.000000000000 C -3.638348335237 0.040845934709 0.035623019258 12.000000000000 C -3.373578143757 2.501756509920 0.044632363486 12.000000000000 C -4.234188006912 1.308265331117 0.043243963110 12.000000000000 C -2.012140392647 2.326693470167 0.023641868508 12.000000000000 H -6.462276798986 1.135311198949 0.062841027493 1.007825032230 H -6.432705139486 3.815773319826 0.093423951834 1.007825032230 N -1.573209659599 -1.253797735754 0.053788637850 14.003074004430 N -1.475902524162 1.072440672690 0.013621913234 14.003074004430 H -3.906586597016 4.690517868115 0.074532817160 1.007825032230 C -5.546177501650 3.180174443416 0.074692629884 12.000000000000 H -1.287410267999 3.141722460982 0.012017703545 1.007825032230 H -4.237018951904 -0.872291939055 0.046625920719 1.007825032230 C -5.572438501444 1.762646641752 0.060385285235 12.000000000000 C -4.227043863424 3.650347584926 0.065225770935 12.000000000000 H -0.443525001033 0.974472398566 -0.023717382793 1.007825032230 H -2.114763990415 -2.099322714209 -0.054426676593 1.007825032230 H -0.544257173521 -1.308644170127 -0.022726831144 1.007825032230 C 2.004717455085 -0.124349169857 -0.092396691811 12.000000000000 C 3.475366004450 -0.029401637059 -0.095917439334 12.000000000000 C 3.523351997864 -2.455375635174 -0.012739738273 12.000000000000 C 4.214897780032 -1.171726883509 -0.053566840027 12.000000000000 C 2.104649324916 -2.461421458585 -0.018310696404 12.000000000000 H 1.567442124307 -3.418507499995 0.013723916359 1.007825032230 H 3.902269305725 0.974875286474 -0.128379553016 1.007825032230 O 1.322646010022 0.915756033768 -0.118222690809 15.994914619570 N 1.364271954837 -1.372379747719 -0.056244249130 14.003074004430 C 5.647503733178 -1.457350190689 -0.029779477108 12.000000000000 C 4.488839892469 -3.454023153432 0.034929362483 12.000000000000 C 5.795300187623 -2.823413051113 0.025202690086 12.000000000000 H 6.441108613388 -0.712480447012 -0.047905515545 1.007825032230 H 6.741400161672 -3.363009868153 0.058796833674 1.007825032230 H 4.309215758577 -4.528670716591 0.074789079040 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04867 B = 0.00390 C = 0.00361 [cm^-1] Rotational constants: A = 1459.17591 B = 117.03064 C = 108.36344 [MHz] Nuclear repulsion = 1323.996264032216459 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682350 Total Blocks = 5002 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.030 GiB; user supplied 45.821 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46920 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3709 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.073 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1866032653E-04. Reciprocal condition number of the overlap matrix is 6.9759124420E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99945974494949 -8.56999e+02 1.53674e-05 @DF-RKS iter 1: -856.99946154134682 -1.79640e-06 4.91559e-06 DIIS @DF-RKS iter 2: -856.99905158199033 4.09959e-04 5.28062e-05 DIIS @DF-RKS iter 3: -856.99946195885605 -4.10377e-04 4.63275e-06 DIIS @DF-RKS iter 4: -856.99946421518507 -2.25633e-06 1.29120e-06 DIIS @DF-RKS iter 5: -856.99946431613398 -1.00949e-07 3.87534e-07 DIIS @DF-RKS iter 6: -856.99946432131674 -5.18276e-09 2.35545e-07 DIIS @DF-RKS iter 7: -856.99946432775209 -6.43536e-09 8.72877e-08 DIIS @DF-RKS iter 8: -856.99946432834270 -5.90603e-10 2.36837e-08 DIIS @DF-RKS iter 9: -856.99946432840147 -5.87761e-11 5.97968e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000173616 ; deviation = 1.736e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135638 2A -14.379594 3A -14.342935 4A -14.336894 5A -10.297164 6A -10.274917 7A -10.255353 8A -10.235904 9A -10.221952 10A -10.218516 11A -10.217780 12A -10.209664 13A -10.208483 14A -10.201748 15A -10.186506 16A -10.184404 17A -10.177022 18A -10.170229 19A -10.164392 20A -10.159043 21A -1.047250 22A -0.992065 23A -0.938713 24A -0.904910 25A -0.883126 26A -0.850410 27A -0.787899 28A -0.767542 29A -0.749005 30A -0.739317 31A -0.693438 32A -0.680019 33A -0.644330 34A -0.635541 35A -0.604533 36A -0.590235 37A -0.571042 38A -0.564255 39A -0.541693 40A -0.537354 41A -0.513670 42A -0.498906 43A -0.493061 44A -0.478974 45A -0.473809 46A -0.455480 47A -0.448015 48A -0.439693 49A -0.437465 50A -0.432902 51A -0.431251 52A -0.406760 53A -0.401738 54A -0.386820 55A -0.384429 56A -0.369797 57A -0.367221 58A -0.361566 59A -0.351901 60A -0.334277 61A -0.331268 62A -0.319816 63A -0.297241 64A -0.278968 65A -0.268875 66A -0.249941 67A -0.237527 68A -0.215090 69A -0.153549 Virtual: 70A -0.139448 71A -0.035707 72A -0.026142 73A 0.025135 74A 0.031778 75A 0.055882 76A 0.059533 77A 0.070448 78A 0.079904 79A 0.087050 80A 0.088713 81A 0.097975 82A 0.101024 83A 0.107485 84A 0.117613 85A 0.118910 86A 0.135409 87A 0.145460 88A 0.150712 89A 0.161444 90A 0.167217 91A 0.168498 92A 0.197059 93A 0.203913 94A 0.222190 95A 0.235759 96A 0.248587 97A 0.253135 98A 0.268867 99A 0.281849 100A 0.286494 101A 0.297818 102A 0.306892 103A 0.318305 104A 0.323451 105A 0.347686 106A 0.371299 107A 0.380729 108A 0.386771 109A 0.392950 110A 0.402869 111A 0.413311 112A 0.415470 113A 0.424475 114A 0.431658 115A 0.441771 116A 0.453682 117A 0.460608 118A 0.471477 119A 0.473318 120A 0.477798 121A 0.483343 122A 0.483484 123A 0.489424 124A 0.494698 125A 0.500674 126A 0.504745 127A 0.510224 128A 0.510502 129A 0.512693 130A 0.520206 131A 0.523224 132A 0.539771 133A 0.540225 134A 0.547958 135A 0.551785 136A 0.563199 137A 0.564756 138A 0.583427 139A 0.587560 140A 0.596593 141A 0.597553 142A 0.606551 143A 0.614162 144A 0.618669 145A 0.619487 146A 0.630397 147A 0.643955 148A 0.652346 149A 0.662339 150A 0.677200 151A 0.681858 152A 0.683865 153A 0.694142 154A 0.698649 155A 0.702164 156A 0.704183 157A 0.717614 158A 0.721066 159A 0.725549 160A 0.735389 161A 0.758666 162A 0.771117 163A 0.802373 164A 0.811910 165A 0.814492 166A 0.831619 167A 0.836373 168A 0.848515 169A 0.857543 170A 0.866247 171A 0.876990 172A 0.886236 173A 0.891158 174A 0.898856 175A 0.913060 176A 0.919155 177A 0.922233 178A 0.926644 179A 0.942204 180A 0.957390 181A 0.962830 182A 0.964968 183A 0.989758 184A 0.993630 185A 1.002206 186A 1.009714 187A 1.015874 188A 1.019597 189A 1.030384 190A 1.034998 191A 1.038790 192A 1.040297 193A 1.048531 194A 1.053164 195A 1.060311 196A 1.064752 197A 1.082233 198A 1.099982 199A 1.112365 200A 1.118477 201A 1.129581 202A 1.151217 203A 1.157468 204A 1.173963 205A 1.182509 206A 1.185096 207A 1.191869 208A 1.199656 209A 1.228731 210A 1.242628 211A 1.243892 212A 1.291885 213A 1.300472 214A 1.314123 215A 1.323356 216A 1.346986 217A 1.365417 218A 1.383057 219A 1.392539 220A 1.406585 221A 1.417219 222A 1.423629 223A 1.437616 224A 1.443531 225A 1.452857 226A 1.471350 227A 1.475091 228A 1.495573 229A 1.499224 230A 1.509198 231A 1.514312 232A 1.524616 233A 1.528706 234A 1.540037 235A 1.545802 236A 1.554928 237A 1.559614 238A 1.560431 239A 1.575293 240A 1.590882 241A 1.597973 242A 1.612327 243A 1.614840 244A 1.621537 245A 1.628037 246A 1.634433 247A 1.638733 248A 1.662330 249A 1.672888 250A 1.678459 251A 1.683328 252A 1.686804 253A 1.687193 254A 1.694275 255A 1.697041 256A 1.704644 257A 1.735362 258A 1.739036 259A 1.745910 260A 1.746470 261A 1.778123 262A 1.781687 263A 1.783278 264A 1.795545 265A 1.801511 266A 1.805026 267A 1.817980 268A 1.819551 269A 1.829314 270A 1.850493 271A 1.869789 272A 1.871915 273A 1.879115 274A 1.884680 275A 1.902793 276A 1.906159 277A 1.935279 278A 1.937290 279A 1.962924 280A 1.981216 281A 2.010146 282A 2.026406 283A 2.037056 284A 2.046525 285A 2.057432 286A 2.060641 287A 2.070209 288A 2.081510 289A 2.093892 290A 2.108136 291A 2.119632 292A 2.135051 293A 2.141062 294A 2.149660 295A 2.163176 296A 2.171137 297A 2.179808 298A 2.196078 299A 2.206840 300A 2.223891 301A 2.242259 302A 2.251090 303A 2.255896 304A 2.271357 305A 2.286278 306A 2.316931 307A 2.371950 308A 2.382911 309A 2.397729 310A 2.423781 311A 2.436226 312A 2.441932 313A 2.456115 314A 2.460797 315A 2.466374 316A 2.480423 317A 2.494566 318A 2.503430 319A 2.506190 320A 2.532270 321A 2.545328 322A 2.593010 323A 2.611984 324A 2.623720 325A 2.660047 326A 2.687003 327A 2.705297 328A 2.712862 329A 2.765165 330A 2.806912 331A 2.807782 332A 2.818801 333A 2.877631 334A 2.933585 335A 2.961212 336A 3.002709 337A 3.014525 338A 3.041178 339A 3.215385 340A 3.261586 341A 3.299279 342A 3.345991 343A 3.391687 344A 3.507969 345A 3.555561 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99946432840147 => Energetics <= Nuclear Repulsion Energy = 1323.9962640322164589 One-Electron Energy = -3789.3561502784677941 Two-Electron Energy = 1706.2905514968294938 DFT Exchange-Correlation Energy = -97.9301295789795887 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994643284014728 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 : 3.7962666 -2.3015895 1.4946771 Dipole Y : -0.0777812 -1.4631529 -1.5409341 Dipole Z : -0.1909139 0.1490152 -0.0418986 Magnitude : 2.1471593 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:50:08 2023 Module time: user time = 131.15 seconds = 2.19 minutes system time = 0.77 seconds = 0.01 minutes total time = 132 seconds = 2.20 minutes Total time: user time = 15436.60 seconds = 257.28 minutes system time = 98.24 seconds = 1.64 minutes total time = 15559 seconds = 259.32 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:50:08 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.240399500127 -0.069319229158 0.026280193634 12.000000000000 C -3.638348335237 0.040845934709 0.035623019258 12.000000000000 C -3.373578143757 2.501756509920 0.044632363486 12.000000000000 C -4.234188006912 1.308265331117 0.043243963110 12.000000000000 C -2.012140392647 2.326693470167 0.023641868508 12.000000000000 H -6.462276798986 1.135311198949 0.062841027493 1.007825032230 H -6.432705139486 3.815773319826 0.093423951834 1.007825032230 N -1.573209659599 -1.253797735754 0.053788637850 14.003074004430 N -1.475902524162 1.072440672690 0.013621913234 14.003074004430 H -3.906586597016 4.690517868115 0.074532817160 1.007825032230 C -5.546177501650 3.180174443416 0.074692629884 12.000000000000 H -1.287410267999 3.141722460982 0.012017703545 1.007825032230 H -4.237018951904 -0.872291939055 0.046625920719 1.007825032230 C -5.572438501444 1.762646641752 0.060385285235 12.000000000000 C -4.227043863424 3.650347584926 0.065225770935 12.000000000000 H -0.443525001033 0.974472398566 -0.023717382793 1.007825032230 H -2.114763990415 -2.099322714209 -0.054426676593 1.007825032230 H -0.544257173521 -1.308644170127 -0.022726831144 1.007825032230 C 2.004717455085 -0.124349169857 -0.092396691811 12.000000000000 C 3.475366004450 -0.029401637059 -0.095917439334 12.000000000000 C 3.523351997864 -2.455375635174 -0.012739738273 12.000000000000 C 4.214897780032 -1.171726883509 -0.053566840027 12.000000000000 C 2.104649324916 -2.461421458585 -0.018310696404 12.000000000000 H 1.567442124307 -3.418507499995 0.013723916359 1.007825032230 H 3.902269305725 0.974875286474 -0.128379553016 1.007825032230 O 1.322646010022 0.915756033768 -0.118222690809 15.994914619570 N 1.364271954837 -1.372379747719 -0.056244249130 14.003074004430 C 5.647503733178 -1.457350190689 -0.029779477108 12.000000000000 C 4.488839892469 -3.454023153432 0.034929362483 12.000000000000 C 5.795300187623 -2.823413051113 0.025202690086 12.000000000000 H 6.441108613388 -0.712480447012 -0.047905515545 1.007825032230 H 6.741400161672 -3.363009868153 0.058796833674 1.007825032230 H 4.309215758577 -4.528670716591 0.074789079040 1.007825032230 Nuclear repulsion = 1323.996264032216459 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682350 Total Blocks = 5002 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000095501869 -0.000004994239 -0.000037371384 2 0.000008217718 -0.000056219298 0.000096153808 3 0.000014014331 0.000019075059 0.000134134138 4 0.000045776917 0.000057981202 -0.000222563510 5 -0.000024801160 0.000048417388 -0.000080402341 6 0.000030725190 0.000031253454 -0.000085742961 7 -0.000052482517 -0.000039416296 0.000107711999 8 -0.000131011392 0.000021918670 -0.000019027512 9 -0.000086724263 -0.000014121610 0.000054032646 10 -0.000070748169 -0.000006172740 0.000093586716 11 -0.000130333528 0.000015697839 -0.000072369359 12 -0.000047838657 0.000061554338 -0.000043466601 13 -0.000002987531 0.000023636608 0.000007024623 14 -0.000039164564 -0.000046705493 0.000094039679 15 -0.000009892479 -0.000012720663 0.000018209519 16 0.000049133122 0.000047518832 -0.000048383479 17 0.000003876651 0.000059424848 0.000021131718 18 0.000061170885 -0.000001027770 0.000036006259 19 -0.000058853320 -0.000092548807 -0.000071286452 20 -0.000037098731 -0.000002146587 -0.000048376274 21 0.000060754316 -0.000031742988 -0.000109277375 22 0.000036959775 -0.000027011919 0.000045577986 23 0.000024856879 -0.000004874538 0.000033485393 24 -0.000033340124 -0.000001523626 0.000009962443 25 0.000029888539 0.000008069907 -0.000039685626 26 0.000089917306 0.000037030246 -0.000051722934 27 0.000031458370 -0.000050147736 0.000051015942 28 -0.000063360272 -0.000039642594 -0.000087842207 29 0.000010330423 0.000006822068 -0.000026658504 30 -0.000016431884 -0.000012321558 0.000062275696 31 0.000010427538 -0.000014982332 0.000057760369 32 0.000052695334 -0.000015364063 0.000109839145 33 0.000027817314 -0.000031509995 0.000008321095 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:51:04 2023 Module time: user time = 54.70 seconds = 0.91 minutes system time = 0.52 seconds = 0.01 minutes total time = 56 seconds = 0.93 minutes Total time: user time = 15491.31 seconds = 258.19 minutes system time = 98.76 seconds = 1.65 minutes total time = 15615 seconds = 260.25 minutes ----------------------------------------- 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 -4.23374147 -0.13099436 0.04966237 6.000000 12.000000 -6.87548190 0.07718763 0.06731775 6.000000 12.000000 -6.37513875 4.72763464 0.08434294 6.000000 12.000000 -8.00145570 2.47226318 0.08171925 6.000000 12.000000 -3.80239427 4.39681344 0.04467666 1.000000 1.007825 -12.21193330 2.14542723 0.11875233 1.000000 1.007825 -12.15605096 7.21076653 0.17654568 7.000000 14.003074 -2.97293539 -2.36933434 0.10164579 7.000000 14.003074 -2.78905156 2.02661916 0.02574169 1.000000 1.007825 -7.38237875 8.86379416 0.14084661 6.000000 12.000000 -10.48075652 6.00965873 0.14114861 1.000000 1.007825 -2.43285282 5.93699501 0.02271017 1.000000 1.007825 -8.00680541 -1.64839287 0.08811022 6.000000 12.000000 -10.53038262 3.33091941 0.11411165 6.000000 12.000000 -7.98795522 6.89815720 0.12325884 1.000000 1.007825 -0.83814078 1.84148595 -0.04481936 1.000000 1.007825 -3.99632476 -3.96714498 -0.10285151 1.000000 1.007825 -1.02849700 -2.47297908 -0.04294749 6.000000 12.000000 3.78836695 -0.23498587 -0.17460444 6.000000 12.000000 6.56748993 -0.05556104 -0.18125769 6.000000 12.000000 6.65817032 -4.63998749 -0.02407462 6.000000 12.000000 7.96500245 -2.21424290 -0.10122666 6.000000 12.000000 3.97721081 -4.65141244 -0.03460220 1.000000 1.007825 2.96203633 -6.46004293 0.02593444 1.000000 1.007825 7.37422026 1.84224730 -0.24260220 8.000000 15.994915 2.49943872 1.73052810 -0.22340851 7.000000 14.003074 2.57810036 -2.59342186 -0.10628623 6.000000 12.000000 10.67223535 -2.75399273 -0.05627506 6.000000 12.000000 8.48267802 -6.52715779 0.06600693 6.000000 12.000000 10.95153017 -5.33547741 0.04762618 1.000000 1.007825 12.17193122 -1.34639291 -0.09052830 1.000000 1.007825 12.73940001 -6.35516761 0.11110991 1.000000 1.007825 8.14323760 -8.55794737 0.14133088 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.233741 -2.240400 Y(1) = -0.130994 -0.069319 Z(1) = 0.049662 0.026280 X(2) = -6.875482 -3.638348 Y(2) = 0.077188 0.040846 Z(2) = 0.067318 0.035623 X(3) = -6.375139 -3.373578 Y(3) = 4.727635 2.501757 Z(3) = 0.084343 0.044632 X(4) = -8.001456 -4.234188 Y(4) = 2.472263 1.308265 Z(4) = 0.081719 0.043244 X(5) = -3.802394 -2.012140 Y(5) = 4.396813 2.326693 Z(5) = 0.044677 0.023642 X(6) = -12.211933 -6.462277 Y(6) = 2.145427 1.135311 Z(6) = 0.118752 0.062841 X(7) = -12.156051 -6.432705 Y(7) = 7.210767 3.815773 Z(7) = 0.176546 0.093424 X(8) = -2.972935 -1.573210 Y(8) = -2.369334 -1.253798 Z(8) = 0.101646 0.053789 X(9) = -2.789052 -1.475903 Y(9) = 2.026619 1.072441 Z(9) = 0.025742 0.013622 X(10) = -7.382379 -3.906587 Y(10) = 8.863794 4.690518 Z(10) = 0.140847 0.074533 X(11) = -10.480757 -5.546178 Y(11) = 6.009659 3.180174 Z(11) = 0.141149 0.074693 X(12) = -2.432853 -1.287410 Y(12) = 5.936995 3.141722 Z(12) = 0.022710 0.012018 X(13) = -8.006805 -4.237019 Y(13) = -1.648393 -0.872292 Z(13) = 0.088110 0.046626 X(14) = -10.530383 -5.572439 Y(14) = 3.330919 1.762647 Z(14) = 0.114112 0.060385 X(15) = -7.987955 -4.227044 Y(15) = 6.898157 3.650348 Z(15) = 0.123259 0.065226 X(16) = -0.838141 -0.443525 Y(16) = 1.841486 0.974472 Z(16) = -0.044819 -0.023717 X(17) = -3.996325 -2.114764 Y(17) = -3.967145 -2.099323 Z(17) = -0.102852 -0.054427 X(18) = -1.028497 -0.544257 Y(18) = -2.472979 -1.308644 Z(18) = -0.042947 -0.022727 X(19) = 3.788367 2.004717 Y(19) = -0.234986 -0.124349 Z(19) = -0.174604 -0.092397 X(20) = 6.567490 3.475366 Y(20) = -0.055561 -0.029402 Z(20) = -0.181258 -0.095917 X(21) = 6.658170 3.523352 Y(21) = -4.639987 -2.455376 Z(21) = -0.024075 -0.012740 X(22) = 7.965002 4.214898 Y(22) = -2.214243 -1.171727 Z(22) = -0.101227 -0.053567 X(23) = 3.977211 2.104649 Y(23) = -4.651412 -2.461421 Z(23) = -0.034602 -0.018311 X(24) = 2.962036 1.567442 Y(24) = -6.460043 -3.418507 Z(24) = 0.025934 0.013724 X(25) = 7.374220 3.902269 Y(25) = 1.842247 0.974875 Z(25) = -0.242602 -0.128380 X(26) = 2.499439 1.322646 Y(26) = 1.730528 0.915756 Z(26) = -0.223409 -0.118223 X(27) = 2.578100 1.364272 Y(27) = -2.593422 -1.372380 Z(27) = -0.106286 -0.056244 X(28) = 10.672235 5.647504 Y(28) = -2.753993 -1.457350 Z(28) = -0.056275 -0.029779 X(29) = 8.482678 4.488840 Y(29) = -6.527158 -3.454023 Z(29) = 0.066007 0.034929 X(30) = 10.951530 5.795300 Y(30) = -5.335477 -2.823413 Z(30) = 0.047626 0.025203 X(31) = 12.171931 6.441109 Y(31) = -1.346393 -0.712480 Z(31) = -0.090528 -0.047906 X(32) = 12.739400 6.741400 Y(32) = -6.355168 -3.363010 Z(32) = 0.111110 0.058797 X(33) = 8.143238 4.309216 Y(33) = -8.557947 -4.528671 Z(33) = 0.141331 0.074789 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.24040 -0.00079 -0.00067 -2.24107 Y(1) -0.06932 0.00004 -0.00044 -0.06976 Z(1) 0.02628 0.00031 -0.00007 0.02621 X(2) -3.63835 -0.00007 -0.00058 -3.63892 Y(2) 0.04085 0.00046 -0.00007 0.04078 Z(2) 0.03562 -0.00079 -0.00008 0.03554 X(3) -3.37358 -0.00012 0.00045 -3.37313 Y(3) 2.50176 -0.00016 -0.00022 2.50154 Z(3) 0.04463 -0.00111 -0.00033 0.04430 X(4) -4.23419 -0.00038 -0.00014 -4.23432 Y(4) 1.30827 -0.00048 0.00009 1.30836 Z(4) 0.04324 0.00183 0.00063 0.04387 X(5) -2.01214 0.00020 0.00038 -2.01176 Y(5) 2.32669 -0.00040 -0.00074 2.32595 Z(5) 0.02364 0.00066 -0.00004 0.02360 X(6) -6.46228 -0.00025 -0.00043 -6.46271 Y(6) 1.13531 -0.00026 0.00155 1.13686 Z(6) 0.06284 0.00071 -0.00077 0.06207 X(7) -6.43271 0.00043 0.00135 -6.43135 Y(7) 3.81577 0.00032 0.00132 3.81709 Z(7) 0.09342 -0.00089 -0.00116 0.09226 X(8) -1.57321 0.00108 -0.00085 -1.57406 Y(8) -1.25380 -0.00018 -0.00050 -1.25430 Z(8) 0.05379 0.00016 -0.00063 0.05316 X(9) -1.47590 0.00071 -0.00018 -1.47608 Y(9) 1.07244 0.00012 -0.00088 1.07157 Z(9) 0.01362 -0.00045 -0.00051 0.01311 X(10) -3.90659 0.00058 0.00088 -3.90571 Y(10) 4.69052 0.00005 0.00023 4.69075 Z(10) 0.07453 -0.00077 -0.00052 0.07402 X(11) -5.54618 0.00107 0.00089 -5.54528 Y(11) 3.18017 -0.00013 0.00070 3.18088 Z(11) 0.07469 0.00060 -0.00023 0.07446 X(12) -1.28741 0.00039 0.00088 -1.28653 Y(12) 3.14172 -0.00051 -0.00121 3.14051 Z(12) 0.01202 0.00036 -0.00054 0.01148 X(13) -4.23702 0.00002 -0.00034 -4.23736 Y(13) -0.87229 -0.00019 -0.00021 -0.87250 Z(13) 0.04663 -0.00006 0.00045 0.04708 X(14) -5.57244 0.00032 0.00007 -5.57236 Y(14) 1.76265 0.00038 0.00079 1.76344 Z(14) 0.06039 -0.00077 -0.00048 0.05990 X(15) -4.22704 0.00008 0.00095 -4.22609 Y(15) 3.65035 0.00010 0.00022 3.65057 Z(15) 0.06523 -0.00015 -0.00001 0.06521 X(16) -0.44353 -0.00040 -0.00023 -0.44375 Y(16) 0.97447 -0.00039 -0.00137 0.97310 Z(16) -0.02372 0.00040 0.00046 -0.02325 X(17) -2.11476 -0.00003 -0.00085 -2.11562 Y(17) -2.09932 -0.00049 -0.00072 -2.10005 Z(17) -0.05443 -0.00017 0.00171 -0.05272 X(18) -0.54426 -0.00050 -0.00095 -0.54521 Y(18) -1.30864 0.00001 -0.00055 -1.30920 Z(18) -0.02273 -0.00030 0.00039 -0.02234 X(19) 2.00472 0.00048 -0.00033 2.00439 Y(19) -0.12435 0.00076 -0.00020 -0.12455 Z(19) -0.09240 0.00059 0.00116 -0.09124 X(20) 3.47537 0.00031 -0.00045 3.47491 Y(20) -0.02940 0.00002 0.00021 -0.02919 Z(20) -0.09592 0.00040 0.00061 -0.09530 X(21) 3.52335 -0.00050 0.00023 3.52358 Y(21) -2.45538 0.00026 0.00036 -2.45501 Z(21) -0.01274 0.00090 0.00020 -0.01254 X(22) 4.21490 -0.00030 -0.00001 4.21489 Y(22) -1.17173 0.00022 0.00051 -1.17121 Z(22) -0.05357 -0.00038 0.00031 -0.05325 X(23) 2.10465 -0.00020 0.00024 2.10489 Y(23) -2.46142 0.00004 -0.00010 -2.46152 Z(23) -0.01831 -0.00028 -0.00011 -0.01843 X(24) 1.56744 0.00027 0.00050 1.56794 Y(24) -3.41851 0.00001 -0.00031 -3.41882 Z(24) 0.01372 -0.00008 -0.00023 0.01350 X(25) 3.90227 -0.00025 -0.00163 3.90064 Y(25) 0.97488 -0.00007 0.00063 0.97550 Z(25) -0.12838 0.00033 0.00089 -0.12749 X(26) 1.32265 -0.00074 -0.00066 1.32199 Y(26) 0.91576 -0.00031 -0.00034 0.91541 Z(26) -0.11822 0.00043 0.00178 -0.11644 X(27) 1.36427 -0.00026 -0.00006 1.36421 Y(27) -1.37238 0.00041 -0.00028 -1.37266 Z(27) -0.05624 -0.00042 0.00042 -0.05582 X(28) 5.64750 0.00052 0.00009 5.64760 Y(28) -1.45735 0.00033 0.00078 -1.45657 Z(28) -0.02978 0.00072 -0.00036 -0.03014 X(29) 4.48884 -0.00009 0.00040 4.48924 Y(29) -3.45402 -0.00006 0.00049 -3.45353 Z(29) 0.03493 0.00022 -0.00071 0.03422 X(30) 5.79530 0.00014 0.00032 5.79562 Y(30) -2.82341 0.00010 0.00075 -2.82267 Z(30) 0.02520 -0.00051 -0.00075 0.02446 X(31) 6.44111 -0.00009 0.00001 6.44111 Y(31) -0.71248 0.00012 0.00085 -0.71163 Z(31) -0.04791 -0.00048 -0.00019 -0.04810 X(32) 6.74140 -0.00043 0.00027 6.74167 Y(32) -3.36301 0.00013 0.00086 -3.36215 Z(32) 0.05880 -0.00090 -0.00141 0.05739 X(33) 4.30922 -0.00023 0.00032 4.30954 Y(33) -4.52867 0.00026 0.00050 -4.52817 Z(33) 0.07479 -0.00007 -0.00097 0.07382 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 63 -856.99946433 -2.14e-06 2.23e-04 * 5.85e-05 o 3.36e-03 1.30e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2410696055 -0.0697631865 0.0262082130 C -3.6389243596 0.0407807697 0.0355417944 C -3.3731296580 2.5015414964 0.0442989355 C -4.2343249458 1.3083563629 0.0438744035 C -2.0117583337 2.3259539428 0.0236003834 H -6.4627080744 1.1368619312 0.0620673879 H -6.4313534951 3.8170894843 0.0922625336 N -1.5740596361 -1.2543026321 0.0531634246 N -1.4760795382 1.0715651601 0.0131090954 H -3.9057050930 4.6907495179 0.0740167042 C -5.5452836325 3.1808763923 0.0744630200 H -1.2865346729 3.1405140244 0.0114798333 H -4.2373584062 -0.8725041278 0.0470771215 C -5.5723641648 1.7634404511 0.0599010229 C -4.2260893728 3.6505677578 0.0652122073 H -0.4437539756 0.9730986351 -0.0232532300 H -2.1156181603 -2.1000471413 -0.0527155026 H -0.5452111896 -1.3091975506 -0.0223353761 C 2.0043879263 -0.1245496571 -0.0912408272 C 3.4749145659 -0.0291909103 -0.0953033322 C 3.5235775831 -2.4550134136 -0.0125417763 C 4.2148925022 -1.1712127868 -0.0532539182 C 2.1048915686 -2.4615191411 -0.0184253933 H 1.5679381615 -3.4188163230 0.0134963910 H 3.9006388035 0.9755032283 -0.1274913411 O 1.3219872754 0.9154142872 -0.1164449387 N 1.3642140619 -1.3726559546 -0.0558235210 C 5.6475968671 -1.4565736740 -0.0301411823 C 4.4892401910 -3.4535331832 0.0342187768 C 5.7956193836 -2.8226676433 0.0244569509 H 6.4411148190 -0.7116271159 -0.0480994886 H 6.7416732716 -3.3621511263 0.0573877052 H 4.3095389044 -4.5281705721 0.0738159820 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.241055966671 -0.069803606657 0.026158174595 C -3.638910720767 0.040740349519 0.035491756030 C -3.373116019209 2.501501076182 0.044248897139 C -4.234311306967 1.308315942713 0.043824365164 C -2.011744694922 2.325913522639 0.023550345048 H -6.462694435637 1.136821511044 0.062017349482 H -6.431339856291 3.817049064082 0.092212495214 N -1.574045997311 -1.254343052303 0.053113386239 N -1.476065899404 1.071524739934 0.013059057032 H -3.905691454227 4.690709097683 0.073966665787 C -5.545269993659 3.180835972116 0.074412981605 H -1.286521034041 3.140473604173 0.011429794917 H -4.237344767397 -0.872544548023 0.047027083102 C -5.572350526027 1.763400030889 0.059850984491 C -4.226075733959 3.650527337560 0.065162168886 H -0.443740336758 0.973058214937 -0.023303268374 H -2.115604521515 -2.100087561479 -0.052765541002 H -0.545197550775 -1.309237970745 -0.022385414502 C 2.004401565073 -0.124590077288 -0.091290865563 C 3.474928204720 -0.029231330508 -0.095353370538 C 3.523591221889 -2.455053833837 -0.012591814717 C 4.214906141019 -1.171253206991 -0.053303956616 C 2.104905207419 -2.461559561283 -0.018475431694 H 1.567951800296 -3.418856743184 0.013446352622 H 3.900652442346 0.975462808114 -0.127541379423 O 1.322000914246 0.915373866976 -0.116494977024 N 1.364227700666 -1.372696374823 -0.055873559363 C 5.647610505905 -1.456614094196 -0.030191220659 C 4.489253829838 -3.453573603368 0.034168738475 C 5.795633022402 -2.822708063480 0.024406912575 H 6.441128457805 -0.711667536113 -0.048149526958 H 6.741686910372 -3.362191546499 0.057337666778 H 4.309552543243 -4.528210992264 0.073765943639 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:51:04 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.241055966671 -0.069803606657 0.026158174595 12.000000000000 C -3.638910720767 0.040740349519 0.035491756030 12.000000000000 C -3.373116019209 2.501501076182 0.044248897139 12.000000000000 C -4.234311306967 1.308315942713 0.043824365164 12.000000000000 C -2.011744694922 2.325913522639 0.023550345048 12.000000000000 H -6.462694435637 1.136821511044 0.062017349482 1.007825032230 H -6.431339856291 3.817049064082 0.092212495214 1.007825032230 N -1.574045997311 -1.254343052303 0.053113386239 14.003074004430 N -1.476065899404 1.071524739934 0.013059057032 14.003074004430 H -3.905691454227 4.690709097683 0.073966665787 1.007825032230 C -5.545269993659 3.180835972116 0.074412981605 12.000000000000 H -1.286521034041 3.140473604173 0.011429794917 1.007825032230 H -4.237344767397 -0.872544548023 0.047027083102 1.007825032230 C -5.572350526027 1.763400030889 0.059850984491 12.000000000000 C -4.226075733959 3.650527337560 0.065162168886 12.000000000000 H -0.443740336758 0.973058214937 -0.023303268374 1.007825032230 H -2.115604521515 -2.100087561479 -0.052765541002 1.007825032230 H -0.545197550775 -1.309237970745 -0.022385414502 1.007825032230 C 2.004401565073 -0.124590077288 -0.091290865563 12.000000000000 C 3.474928204720 -0.029231330508 -0.095353370538 12.000000000000 C 3.523591221889 -2.455053833837 -0.012591814717 12.000000000000 C 4.214906141019 -1.171253206991 -0.053303956616 12.000000000000 C 2.104905207419 -2.461559561283 -0.018475431694 12.000000000000 H 1.567951800296 -3.418856743184 0.013446352622 1.007825032230 H 3.900652442346 0.975462808114 -0.127541379423 1.007825032230 O 1.322000914246 0.915373866976 -0.116494977024 15.994914619570 N 1.364227700666 -1.372696374823 -0.055873559363 14.003074004430 C 5.647610505905 -1.456614094196 -0.030191220659 12.000000000000 C 4.489253829838 -3.453573603368 0.034168738475 12.000000000000 C 5.795633022402 -2.822708063480 0.024406912575 12.000000000000 H 6.441128457805 -0.711667536113 -0.048149526958 1.007825032230 H 6.741686910372 -3.362191546499 0.057337666778 1.007825032230 H 4.309552543243 -4.528210992264 0.073765943639 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04867 B = 0.00390 C = 0.00361 [cm^-1] Rotational constants: A = 1459.04334 B = 117.03777 C = 108.36826 [MHz] Nuclear repulsion = 1324.018278154687778 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682344 Total Blocks = 5007 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.030 GiB; user supplied 45.821 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46920 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3676 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.074 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1845025478E-04. Reciprocal condition number of the overlap matrix is 6.9723588104E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99975974067866 -8.57000e+02 9.38746e-06 @DF-RKS iter 1: -856.99946560388639 2.94137e-04 2.49542e-06 DIIS @DF-RKS iter 2: -856.99937143998250 9.41639e-05 2.53976e-05 DIIS @DF-RKS iter 3: -856.99946516413809 -9.37242e-05 3.04738e-06 DIIS @DF-RKS iter 4: -856.99946620867274 -1.04453e-06 9.13400e-07 DIIS @DF-RKS iter 5: -856.99946626105566 -5.23829e-08 3.20222e-07 DIIS @DF-RKS iter 6: -856.99946626843450 -7.37884e-09 9.41634e-08 DIIS @DF-RKS iter 7: -856.99946626887515 -4.40650e-10 4.74067e-08 DIIS @DF-RKS iter 8: -856.99946626905353 -1.78375e-10 1.16928e-08 DIIS @DF-RKS iter 9: -856.99946626904250 1.10276e-11 3.42214e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000183924 ; deviation = 1.839e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135622 2A -14.379552 3A -14.342956 4A -14.336877 5A -10.297132 6A -10.274905 7A -10.255346 8A -10.235881 9A -10.221946 10A -10.218505 11A -10.217786 12A -10.209664 13A -10.208492 14A -10.201743 15A -10.186501 16A -10.184426 17A -10.177030 18A -10.170186 19A -10.164375 20A -10.159033 21A -1.047231 22A -0.992109 23A -0.938708 24A -0.904940 25A -0.883113 26A -0.850408 27A -0.787903 28A -0.767570 29A -0.749004 30A -0.739317 31A -0.693436 32A -0.680032 33A -0.644338 34A -0.635563 35A -0.604548 36A -0.590222 37A -0.571074 38A -0.564274 39A -0.541708 40A -0.537382 41A -0.513655 42A -0.498924 43A -0.493058 44A -0.478995 45A -0.473806 46A -0.455478 47A -0.448010 48A -0.439691 49A -0.437471 50A -0.432891 51A -0.431282 52A -0.406764 53A -0.401749 54A -0.386807 55A -0.384460 56A -0.369770 57A -0.367216 58A -0.361564 59A -0.351903 60A -0.334264 61A -0.331276 62A -0.319821 63A -0.297221 64A -0.278965 65A -0.268877 66A -0.249951 67A -0.237523 68A -0.215076 69A -0.153548 Virtual: 70A -0.139449 71A -0.035701 72A -0.026115 73A 0.025142 74A 0.031806 75A 0.055863 76A 0.059526 77A 0.070454 78A 0.079900 79A 0.087094 80A 0.088747 81A 0.098002 82A 0.101029 83A 0.107490 84A 0.117607 85A 0.118912 86A 0.135448 87A 0.145441 88A 0.150729 89A 0.161446 90A 0.167227 91A 0.168539 92A 0.197036 93A 0.203894 94A 0.222167 95A 0.235785 96A 0.248616 97A 0.253156 98A 0.268871 99A 0.281893 100A 0.286519 101A 0.297838 102A 0.306922 103A 0.318348 104A 0.323467 105A 0.347648 106A 0.371334 107A 0.380759 108A 0.386769 109A 0.392941 110A 0.402868 111A 0.413328 112A 0.415466 113A 0.424461 114A 0.431663 115A 0.441785 116A 0.453680 117A 0.460613 118A 0.471471 119A 0.473327 120A 0.477751 121A 0.483351 122A 0.483489 123A 0.489451 124A 0.494717 125A 0.500676 126A 0.504743 127A 0.510222 128A 0.510547 129A 0.512678 130A 0.520225 131A 0.523225 132A 0.539783 133A 0.540230 134A 0.547947 135A 0.551789 136A 0.563219 137A 0.564742 138A 0.583430 139A 0.587571 140A 0.596585 141A 0.597549 142A 0.606537 143A 0.614165 144A 0.618641 145A 0.619518 146A 0.630410 147A 0.643968 148A 0.652352 149A 0.662348 150A 0.677222 151A 0.681874 152A 0.683886 153A 0.694178 154A 0.698654 155A 0.702209 156A 0.704187 157A 0.717660 158A 0.721103 159A 0.725593 160A 0.735440 161A 0.758686 162A 0.771120 163A 0.802499 164A 0.811962 165A 0.814499 166A 0.831603 167A 0.836399 168A 0.848562 169A 0.857511 170A 0.866303 171A 0.877002 172A 0.886248 173A 0.891151 174A 0.898878 175A 0.913071 176A 0.919225 177A 0.922305 178A 0.926655 179A 0.942192 180A 0.957354 181A 0.962838 182A 0.964980 183A 0.989725 184A 0.993655 185A 1.002235 186A 1.009719 187A 1.015841 188A 1.019597 189A 1.030380 190A 1.035044 191A 1.038937 192A 1.040351 193A 1.048418 194A 1.053243 195A 1.060313 196A 1.064771 197A 1.082552 198A 1.099983 199A 1.112406 200A 1.118483 201A 1.129633 202A 1.151088 203A 1.157450 204A 1.174049 205A 1.182557 206A 1.185130 207A 1.191817 208A 1.199490 209A 1.228711 210A 1.242587 211A 1.243845 212A 1.291847 213A 1.300538 214A 1.314156 215A 1.323355 216A 1.347046 217A 1.365422 218A 1.383121 219A 1.392506 220A 1.406487 221A 1.417188 222A 1.423649 223A 1.437606 224A 1.443537 225A 1.452918 226A 1.471273 227A 1.475094 228A 1.495577 229A 1.499238 230A 1.509201 231A 1.514362 232A 1.524682 233A 1.528691 234A 1.540096 235A 1.545817 236A 1.555033 237A 1.559590 238A 1.560442 239A 1.575280 240A 1.590962 241A 1.597972 242A 1.612333 243A 1.614950 244A 1.621533 245A 1.628010 246A 1.634511 247A 1.638831 248A 1.662496 249A 1.672891 250A 1.678431 251A 1.683385 252A 1.686715 253A 1.687177 254A 1.694187 255A 1.696961 256A 1.704660 257A 1.735359 258A 1.739052 259A 1.745882 260A 1.746508 261A 1.778162 262A 1.781770 263A 1.783241 264A 1.795586 265A 1.801593 266A 1.805020 267A 1.817956 268A 1.819682 269A 1.829301 270A 1.850610 271A 1.869811 272A 1.871963 273A 1.879215 274A 1.884765 275A 1.902760 276A 1.906133 277A 1.935363 278A 1.937351 279A 1.963020 280A 1.981564 281A 2.010182 282A 2.026361 283A 2.037119 284A 2.046544 285A 2.057442 286A 2.060657 287A 2.070240 288A 2.081586 289A 2.093950 290A 2.108184 291A 2.119705 292A 2.135091 293A 2.141196 294A 2.149648 295A 2.163324 296A 2.171205 297A 2.179936 298A 2.196136 299A 2.207078 300A 2.224019 301A 2.242264 302A 2.251154 303A 2.255930 304A 2.271166 305A 2.286426 306A 2.316602 307A 2.372016 308A 2.382923 309A 2.397776 310A 2.423855 311A 2.436189 312A 2.442045 313A 2.456176 314A 2.460787 315A 2.466403 316A 2.480616 317A 2.494841 318A 2.503282 319A 2.506240 320A 2.532261 321A 2.545347 322A 2.592856 323A 2.612005 324A 2.623763 325A 2.660034 326A 2.687157 327A 2.705262 328A 2.712911 329A 2.765338 330A 2.806954 331A 2.807929 332A 2.818842 333A 2.877727 334A 2.933754 335A 2.961403 336A 3.002910 337A 3.014913 338A 3.041136 339A 3.215464 340A 3.261636 341A 3.299625 342A 3.346023 343A 3.391697 344A 3.507982 345A 3.555901 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99946626904250 => Energetics <= Nuclear Repulsion Energy = 1324.0182781546877777 One-Electron Energy = -3789.3999110484755874 Two-Electron Energy = 1706.3126097694062082 DFT Exchange-Correlation Energy = -97.9304431446609271 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994662690425002 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 : 3.7959178 -2.3016400 1.4942778 Dipole Y : -0.0794611 -1.4621819 -1.5416430 Dipole Z : -0.1878248 0.1466476 -0.0411772 Magnitude : 2.1473763 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:53:08 2023 Module time: user time = 122.72 seconds = 2.05 minutes system time = 0.67 seconds = 0.01 minutes total time = 124 seconds = 2.07 minutes Total time: user time = 15614.27 seconds = 260.24 minutes system time = 99.43 seconds = 1.66 minutes total time = 15739 seconds = 262.32 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:53:08 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.241055966671 -0.069803606657 0.026158174595 12.000000000000 C -3.638910720767 0.040740349519 0.035491756030 12.000000000000 C -3.373116019209 2.501501076182 0.044248897139 12.000000000000 C -4.234311306967 1.308315942713 0.043824365164 12.000000000000 C -2.011744694922 2.325913522639 0.023550345048 12.000000000000 H -6.462694435637 1.136821511044 0.062017349482 1.007825032230 H -6.431339856291 3.817049064082 0.092212495214 1.007825032230 N -1.574045997311 -1.254343052303 0.053113386239 14.003074004430 N -1.476065899404 1.071524739934 0.013059057032 14.003074004430 H -3.905691454227 4.690709097683 0.073966665787 1.007825032230 C -5.545269993659 3.180835972116 0.074412981605 12.000000000000 H -1.286521034041 3.140473604173 0.011429794917 1.007825032230 H -4.237344767397 -0.872544548023 0.047027083102 1.007825032230 C -5.572350526027 1.763400030889 0.059850984491 12.000000000000 C -4.226075733959 3.650527337560 0.065162168886 12.000000000000 H -0.443740336758 0.973058214937 -0.023303268374 1.007825032230 H -2.115604521515 -2.100087561479 -0.052765541002 1.007825032230 H -0.545197550775 -1.309237970745 -0.022385414502 1.007825032230 C 2.004401565073 -0.124590077288 -0.091290865563 12.000000000000 C 3.474928204720 -0.029231330508 -0.095353370538 12.000000000000 C 3.523591221889 -2.455053833837 -0.012591814717 12.000000000000 C 4.214906141019 -1.171253206991 -0.053303956616 12.000000000000 C 2.104905207419 -2.461559561283 -0.018475431694 12.000000000000 H 1.567951800296 -3.418856743184 0.013446352622 1.007825032230 H 3.900652442346 0.975462808114 -0.127541379423 1.007825032230 O 1.322000914246 0.915373866976 -0.116494977024 15.994914619570 N 1.364227700666 -1.372696374823 -0.055873559363 14.003074004430 C 5.647610505905 -1.456614094196 -0.030191220659 12.000000000000 C 4.489253829838 -3.453573603368 0.034168738475 12.000000000000 C 5.795633022402 -2.822708063480 0.024406912575 12.000000000000 H 6.441128457805 -0.711667536113 -0.048149526958 1.007825032230 H 6.741686910372 -3.362191546499 0.057337666778 1.007825032230 H 4.309552543243 -4.528210992264 0.073765943639 1.007825032230 Nuclear repulsion = 1324.018278154687778 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682344 Total Blocks = 5007 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000024526734 0.000033095617 0.000022029068 2 -0.000006479885 0.000009409493 -0.000028799599 3 0.000020301920 -0.000017631936 -0.000076924160 4 0.000052001518 -0.000007647243 0.000055149993 5 -0.000018214879 0.000017881013 0.000023111978 6 0.000025305335 0.000063294184 -0.000088774129 7 -0.000016060599 -0.000032995323 0.000077327294 8 -0.000066800726 0.000023092946 -0.000040349636 9 -0.000051120538 -0.000002754770 -0.000033978496 10 -0.000117437376 0.000001559327 0.000081547930 11 -0.000049408887 -0.000045963475 0.000002522503 12 -0.000031556475 0.000030312678 -0.000063750872 13 0.000048982680 -0.000007256045 0.000031739106 14 -0.000052596440 -0.000029781682 -0.000044462905 15 -0.000048167632 0.000037450140 0.000089476525 16 0.000003425976 0.000026027291 -0.000022252812 17 0.000028468512 0.000083704188 0.000027627458 18 -0.000034776673 0.000018759988 0.000046937903 19 0.000023285054 -0.000098633221 -0.000002156182 20 0.000008576165 -0.000041067603 -0.000094797226 21 0.000027664345 -0.000012331729 -0.000039871835 22 0.000026739379 -0.000015142086 0.000060029724 23 0.000053686303 0.000000033741 -0.000045044208 24 -0.000054923951 -0.000032548652 0.000038596577 25 -0.000067581864 -0.000015993438 -0.000028267190 26 0.000040383463 0.000054158683 -0.000069754633 27 0.000064260696 -0.000000527730 0.000033173400 28 -0.000033554595 0.000010982144 -0.000126455478 29 0.000013708699 -0.000033351135 -0.000074137851 30 0.000075742062 -0.000050456943 0.000105177329 31 0.000010004761 -0.000024757015 0.000065478577 32 -0.000022347632 0.000015246400 0.000098234185 33 0.000003245334 -0.000022850382 0.000017948451 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:54:02 2023 Module time: user time = 53.91 seconds = 0.90 minutes system time = 0.53 seconds = 0.01 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 15668.19 seconds = 261.14 minutes system time = 99.96 seconds = 1.67 minutes total time = 15793 seconds = 263.22 minutes ----------------------------------------- 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 -4.23498201 -0.13190970 0.04943179 6.000000 12.000000 -6.87654466 0.07698810 0.06706970 6.000000 12.000000 -6.37426547 4.72715194 0.08361830 6.000000 12.000000 -8.00168870 2.47235882 0.08281605 6.000000 12.000000 -3.80164651 4.39533955 0.04450370 1.000000 1.007825 -12.21272252 2.14828131 0.11719581 1.000000 1.007825 -12.15347095 7.21317734 0.17425636 7.000000 14.003074 -2.97451584 -2.37036484 0.10036975 7.000000 14.003074 -2.78936029 2.02488830 0.02467804 1.000000 1.007825 -7.38068718 8.86415553 0.13977674 6.000000 12.000000 -10.47904158 6.01090884 0.14062016 1.000000 1.007825 -2.43117241 5.93463502 0.02159918 1.000000 1.007825 -8.00742111 -1.64887023 0.08886831 6.000000 12.000000 -10.53021637 3.33234311 0.11310197 6.000000 12.000000 -7.98612572 6.89849688 0.12313865 1.000000 1.007825 -0.83854771 1.83881353 -0.04403680 1.000000 1.007825 -3.99791314 -3.96859033 -0.09971242 1.000000 1.007825 -1.03027406 -2.47410120 -0.04230230 6.000000 12.000000 3.78777000 -0.23544112 -0.17251473 6.000000 12.000000 6.56666261 -0.05523921 -0.18019176 6.000000 12.000000 6.65862239 -4.63937937 -0.02379508 6.000000 12.000000 7.96501825 -2.21334778 -0.10072988 6.000000 12.000000 3.97769436 -4.65167341 -0.03491351 1.000000 1.007825 2.96299948 -6.46070291 0.02540992 1.000000 1.007825 7.37116483 1.84335755 -0.24101828 8.000000 15.994915 2.49821967 1.72980591 -0.22014360 7.000000 14.003074 2.57801673 -2.59402020 -0.10558572 6.000000 12.000000 10.67243712 -2.75260171 -0.05705314 6.000000 12.000000 8.48346025 -6.52630826 0.06456956 6.000000 12.000000 10.95215914 -5.33414517 0.04612238 1.000000 1.007825 12.17196872 -1.34485674 -0.09098942 1.000000 1.007825 12.73994188 -6.35362120 0.10835249 1.000000 1.007825 8.14387403 -8.55707861 0.13939743 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.234982 -2.241056 Y(1) = -0.131910 -0.069804 Z(1) = 0.049432 0.026158 X(2) = -6.876545 -3.638911 Y(2) = 0.076988 0.040740 Z(2) = 0.067070 0.035492 X(3) = -6.374265 -3.373116 Y(3) = 4.727152 2.501501 Z(3) = 0.083618 0.044249 X(4) = -8.001689 -4.234311 Y(4) = 2.472359 1.308316 Z(4) = 0.082816 0.043824 X(5) = -3.801647 -2.011745 Y(5) = 4.395340 2.325914 Z(5) = 0.044504 0.023550 X(6) = -12.212723 -6.462694 Y(6) = 2.148281 1.136822 Z(6) = 0.117196 0.062017 X(7) = -12.153471 -6.431340 Y(7) = 7.213177 3.817049 Z(7) = 0.174256 0.092212 X(8) = -2.974516 -1.574046 Y(8) = -2.370365 -1.254343 Z(8) = 0.100370 0.053113 X(9) = -2.789360 -1.476066 Y(9) = 2.024888 1.071525 Z(9) = 0.024678 0.013059 X(10) = -7.380687 -3.905691 Y(10) = 8.864156 4.690709 Z(10) = 0.139777 0.073967 X(11) = -10.479042 -5.545270 Y(11) = 6.010909 3.180836 Z(11) = 0.140620 0.074413 X(12) = -2.431172 -1.286521 Y(12) = 5.934635 3.140474 Z(12) = 0.021599 0.011430 X(13) = -8.007421 -4.237345 Y(13) = -1.648870 -0.872545 Z(13) = 0.088868 0.047027 X(14) = -10.530216 -5.572351 Y(14) = 3.332343 1.763400 Z(14) = 0.113102 0.059851 X(15) = -7.986126 -4.226076 Y(15) = 6.898497 3.650527 Z(15) = 0.123139 0.065162 X(16) = -0.838548 -0.443740 Y(16) = 1.838814 0.973058 Z(16) = -0.044037 -0.023303 X(17) = -3.997913 -2.115605 Y(17) = -3.968590 -2.100088 Z(17) = -0.099712 -0.052766 X(18) = -1.030274 -0.545198 Y(18) = -2.474101 -1.309238 Z(18) = -0.042302 -0.022385 X(19) = 3.787770 2.004402 Y(19) = -0.235441 -0.124590 Z(19) = -0.172515 -0.091291 X(20) = 6.566663 3.474928 Y(20) = -0.055239 -0.029231 Z(20) = -0.180192 -0.095353 X(21) = 6.658622 3.523591 Y(21) = -4.639379 -2.455054 Z(21) = -0.023795 -0.012592 X(22) = 7.965018 4.214906 Y(22) = -2.213348 -1.171253 Z(22) = -0.100730 -0.053304 X(23) = 3.977694 2.104905 Y(23) = -4.651673 -2.461560 Z(23) = -0.034914 -0.018475 X(24) = 2.962999 1.567952 Y(24) = -6.460703 -3.418857 Z(24) = 0.025410 0.013446 X(25) = 7.371165 3.900652 Y(25) = 1.843358 0.975463 Z(25) = -0.241018 -0.127541 X(26) = 2.498220 1.322001 Y(26) = 1.729806 0.915374 Z(26) = -0.220144 -0.116495 X(27) = 2.578017 1.364228 Y(27) = -2.594020 -1.372696 Z(27) = -0.105586 -0.055874 X(28) = 10.672437 5.647611 Y(28) = -2.752602 -1.456614 Z(28) = -0.057053 -0.030191 X(29) = 8.483460 4.489254 Y(29) = -6.526308 -3.453574 Z(29) = 0.064570 0.034169 X(30) = 10.952159 5.795633 Y(30) = -5.334145 -2.822708 Z(30) = 0.046122 0.024407 X(31) = 12.171969 6.441128 Y(31) = -1.344857 -0.711668 Z(31) = -0.090989 -0.048150 X(32) = 12.739942 6.741687 Y(32) = -6.353621 -3.362192 Z(32) = 0.108352 0.057338 X(33) = 8.143874 4.309553 Y(33) = -8.557079 -4.528211 Z(33) = 0.139397 0.073766 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.24106 -0.00020 -0.00092 -2.24198 Y(1) -0.06980 -0.00027 -0.00120 -0.07100 Z(1) 0.02616 -0.00018 -0.00056 0.02560 X(2) -3.63891 0.00005 -0.00081 -3.63972 Y(2) 0.04074 -0.00008 -0.00033 0.04041 Z(2) 0.03549 0.00024 0.00019 0.03568 X(3) -3.37312 -0.00017 0.00111 -3.37201 Y(3) 2.50150 0.00015 -0.00057 2.50093 Z(3) 0.04425 0.00063 0.00023 0.04448 X(4) -4.23431 -0.00043 -0.00003 -4.23434 Y(4) 1.30832 0.00006 0.00006 1.30837 Z(4) 0.04382 -0.00045 0.00020 0.04402 X(5) -2.01174 0.00015 0.00101 -2.01073 Y(5) 2.32591 -0.00015 -0.00157 2.32434 Z(5) 0.02355 -0.00019 -0.00052 0.02303 X(6) -6.46269 -0.00021 -0.00057 -6.46326 Y(6) 1.13682 -0.00052 0.00212 1.13894 Z(6) 0.06202 0.00073 -0.00084 0.06118 X(7) -6.43134 0.00013 0.00270 -6.42864 Y(7) 3.81705 0.00027 0.00228 3.81933 Z(7) 0.09221 -0.00064 -0.00279 0.08942 X(8) -1.57405 0.00055 -0.00107 -1.57512 Y(8) -1.25434 -0.00019 -0.00132 -1.25566 Z(8) 0.05311 0.00033 -0.00104 0.05207 X(9) -1.47607 0.00042 -0.00003 -1.47610 Y(9) 1.07152 0.00002 -0.00184 1.06968 Z(9) 0.01306 0.00028 -0.00061 0.01245 X(10) -3.90569 0.00097 0.00255 -3.90314 Y(10) 4.69071 -0.00001 0.00017 4.69088 Z(10) 0.07397 -0.00067 -0.00170 0.07227 X(11) -5.54527 0.00041 0.00191 -5.54336 Y(11) 3.18084 0.00038 0.00119 3.18203 Z(11) 0.07441 -0.00002 -0.00063 0.07379 X(12) -1.28652 0.00026 0.00191 -1.28461 Y(12) 3.14047 -0.00025 -0.00238 3.13810 Z(12) 0.01143 0.00053 -0.00057 0.01086 X(13) -4.23734 -0.00040 -0.00064 -4.23798 Y(13) -0.87254 0.00006 -0.00055 -0.87309 Z(13) 0.04703 -0.00026 0.00045 0.04747 X(14) -5.57235 0.00043 0.00035 -5.57200 Y(14) 1.76340 0.00025 0.00126 1.76466 Z(14) 0.05985 0.00037 -0.00042 0.05943 X(15) -4.22608 0.00040 0.00216 -4.22392 Y(15) 3.65053 -0.00031 0.00023 3.65076 Z(15) 0.06516 -0.00074 -0.00089 0.06427 X(16) -0.44374 -0.00003 -0.00013 -0.44387 Y(16) 0.97306 -0.00021 -0.00259 0.97047 Z(16) -0.02330 0.00018 0.00082 -0.02248 X(17) -2.11560 -0.00023 -0.00126 -2.11686 Y(17) -2.10009 -0.00069 -0.00168 -2.10177 Z(17) -0.05277 -0.00023 0.00259 -0.05017 X(18) -0.54520 0.00029 -0.00110 -0.54630 Y(18) -1.30924 -0.00015 -0.00120 -1.31044 Z(18) -0.02239 -0.00039 0.00036 -0.02202 X(19) 2.00440 -0.00019 -0.00084 2.00357 Y(19) -0.12459 0.00081 -0.00015 -0.12474 Z(19) -0.09129 0.00002 0.00203 -0.08926 X(20) 3.47493 -0.00007 -0.00100 3.47393 Y(20) -0.02923 0.00034 0.00070 -0.02853 Z(20) -0.09535 0.00078 0.00156 -0.09380 X(21) 3.52359 -0.00023 -0.00003 3.52356 Y(21) -2.45505 0.00010 0.00086 -2.45419 Z(21) -0.01259 0.00033 0.00033 -0.01226 X(22) 4.21491 -0.00022 -0.00033 4.21458 Y(22) -1.17125 0.00012 0.00107 -1.17018 Z(22) -0.05330 -0.00049 0.00024 -0.05307 X(23) 2.10491 -0.00044 -0.00001 2.10489 Y(23) -2.46156 -0.00000 0.00009 -2.46147 Z(23) -0.01848 0.00037 0.00007 -0.01840 X(24) 1.56795 0.00045 0.00092 1.56887 Y(24) -3.41886 0.00027 -0.00037 -3.41923 Z(24) 0.01345 -0.00032 -0.00096 0.01249 X(25) 3.90065 0.00056 -0.00239 3.89826 Y(25) 0.97546 0.00013 0.00119 0.97665 Z(25) -0.12754 0.00023 0.00165 -0.12590 X(26) 1.32200 -0.00033 -0.00156 1.32044 Y(26) 0.91537 -0.00045 -0.00058 0.91480 Z(26) -0.11649 0.00057 0.00358 -0.11291 X(27) 1.36423 -0.00053 -0.00059 1.36363 Y(27) -1.37270 0.00000 -0.00032 -1.37302 Z(27) -0.05587 -0.00027 0.00033 -0.05554 X(28) 5.64761 0.00028 -0.00006 5.64755 Y(28) -1.45661 -0.00009 0.00145 -1.45516 Z(28) -0.03019 0.00104 -0.00009 -0.03028 X(29) 4.48925 -0.00011 0.00023 4.48948 Y(29) -3.45357 0.00027 0.00105 -3.45253 Z(29) 0.03417 0.00061 -0.00080 0.03337 X(30) 5.79563 -0.00062 0.00020 5.79583 Y(30) -2.82271 0.00042 0.00129 -2.82141 Z(30) 0.02441 -0.00087 -0.00207 0.02234 X(31) 6.44113 -0.00008 -0.00016 6.44097 Y(31) -0.71167 0.00020 0.00156 -0.71011 Z(31) -0.04815 -0.00054 -0.00098 -0.04913 X(32) 6.74169 0.00018 0.00023 6.74192 Y(32) -3.36219 -0.00013 0.00135 -3.36085 Z(32) 0.05734 -0.00081 -0.00336 0.05398 X(33) 4.30955 -0.00003 0.00028 4.30984 Y(33) -4.52821 0.00019 0.00099 -4.52722 Z(33) 0.07377 -0.00015 -0.00184 0.07193 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 64 -856.99946627 -1.94e-06 1.26e-04 * 4.83e-05 o 6.77e-03 2.45e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2419778322 -0.0710016741 0.0255998010 C -3.6397158507 0.0404134139 0.0356779779 C -3.3720087202 2.5009318916 0.0444774313 C -4.2343415339 1.3083743203 0.0440243671 C -2.0107346461 2.3243398142 0.0230315683 H -6.4632646881 1.1389385009 0.0611780902 H -6.4286414532 3.8193330799 0.0894226136 N -1.5751209288 -1.2556625600 0.0520698270 N -1.4760975387 1.0696840344 0.0124522990 H -3.9031392789 4.6908823636 0.0722692431 C -5.5433584334 3.1820279610 0.0737879017 H -1.2846076829 3.1380961553 0.0108586226 H -4.2379843072 -0.8730900529 0.0474721359 C -5.5719962603 1.7646569705 0.0594324839 C -4.2239176299 3.6507561986 0.0642684187 H -0.4438747581 0.9704718287 -0.0224819035 H -2.1168624683 -2.1017677136 -0.0501708880 H -0.5462983777 -1.3104376690 -0.0220205376 C 2.0035659532 -0.1247442647 -0.0892582515 C 3.4739306060 -0.0285309875 -0.0937950603 C 3.5235602254 -2.4541941887 -0.0122590307 C 4.2145769413 -1.1701805485 -0.0530656946 C 2.1048939286 -2.4614729014 -0.0184010056 H 1.5688686601 -3.4192261722 0.0124877314 H 3.8982621445 0.9766531056 -0.1258957312 O 1.3204362650 0.9147978614 -0.1129139962 N 1.3636345790 -1.3730207158 -0.0555444358 C 5.6475504101 -1.4551608419 -0.0302806687 C 4.4894848609 -3.4525281906 0.0333715845 C 5.7958340246 -2.8214147756 0.0223400086 H 6.4409727639 -0.7101083684 -0.0491282824 H 6.7419160674 -3.3608460111 0.0539759697 H 4.3098374573 -4.5272185125 0.0719269375 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.241935843658 -0.071032105486 0.025530800492 C -3.639673862161 0.040382982490 0.035608977398 C -3.371966731677 2.500901460182 0.044408430769 C -4.234299545367 1.308343888842 0.043955366554 C -2.010692657621 2.324309382748 0.022962567836 H -6.463222699539 1.138908069525 0.061109089711 H -6.428599464650 3.819302648509 0.089353613062 N -1.575078940240 -1.255692991378 0.052000826516 N -1.476055550197 1.069653602934 0.012383298451 H -3.903097290411 4.690851932214 0.072200242613 C -5.543316444929 3.181997529540 0.073718901232 H -1.284565694419 3.138065723875 0.010789622072 H -4.237942318726 -0.873120484326 0.047403135399 C -5.571954271826 1.764626539058 0.059363483440 C -4.223875641344 3.650725767182 0.064199418234 H -0.443832769618 0.970441397309 -0.022550904007 H -2.116820479741 -2.101798145055 -0.050239888503 H -0.546256389219 -1.310468100415 -0.022089538069 C 2.003607941722 -0.124774696143 -0.089327252034 C 3.473972594489 -0.028561418957 -0.093864060850 C 3.523602213873 -2.454224620139 -0.012328031240 C 4.214618929853 -1.170210979960 -0.053134695053 C 2.104935917104 -2.461503332785 -0.018470006099 H 1.568910648650 -3.419256603598 0.012418730878 H 3.898304132979 0.976622674136 -0.125964731721 O 1.320478253501 0.914767429986 -0.112982996740 N 1.363676567509 -1.373051147172 -0.055613436285 C 5.647592398614 -1.455191273351 -0.030349669201 C 4.489526849414 -3.452558622022 0.033302583987 C 5.795876013154 -2.821445206990 0.022271008086 H 6.441014752378 -0.710138799822 -0.049197282908 H 6.741958055944 -3.360876442514 0.053906969167 H 4.309879445787 -4.527248943903 0.071857937045 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:54:02 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.241935843658 -0.071032105486 0.025530800492 12.000000000000 C -3.639673862161 0.040382982490 0.035608977398 12.000000000000 C -3.371966731677 2.500901460182 0.044408430769 12.000000000000 C -4.234299545367 1.308343888842 0.043955366554 12.000000000000 C -2.010692657621 2.324309382748 0.022962567836 12.000000000000 H -6.463222699539 1.138908069525 0.061109089711 1.007825032230 H -6.428599464650 3.819302648509 0.089353613062 1.007825032230 N -1.575078940240 -1.255692991378 0.052000826516 14.003074004430 N -1.476055550197 1.069653602934 0.012383298451 14.003074004430 H -3.903097290411 4.690851932214 0.072200242613 1.007825032230 C -5.543316444929 3.181997529540 0.073718901232 12.000000000000 H -1.284565694419 3.138065723875 0.010789622072 1.007825032230 H -4.237942318726 -0.873120484326 0.047403135399 1.007825032230 C -5.571954271826 1.764626539058 0.059363483440 12.000000000000 C -4.223875641344 3.650725767182 0.064199418234 12.000000000000 H -0.443832769618 0.970441397309 -0.022550904007 1.007825032230 H -2.116820479741 -2.101798145055 -0.050239888503 1.007825032230 H -0.546256389219 -1.310468100415 -0.022089538069 1.007825032230 C 2.003607941722 -0.124774696143 -0.089327252034 12.000000000000 C 3.473972594489 -0.028561418957 -0.093864060850 12.000000000000 C 3.523602213873 -2.454224620139 -0.012328031240 12.000000000000 C 4.214618929853 -1.170210979960 -0.053134695053 12.000000000000 C 2.104935917104 -2.461503332785 -0.018470006099 12.000000000000 H 1.568910648650 -3.419256603598 0.012418730878 1.007825032230 H 3.898304132979 0.976622674136 -0.125964731721 1.007825032230 O 1.320478253501 0.914767429986 -0.112982996740 15.994914619570 N 1.363676567509 -1.373051147172 -0.055613436285 14.003074004430 C 5.647592398614 -1.455191273351 -0.030349669201 12.000000000000 C 4.489526849414 -3.452558622022 0.033302583987 12.000000000000 C 5.795876013154 -2.821445206990 0.022271008086 12.000000000000 H 6.441014752378 -0.710138799822 -0.049197282908 1.007825032230 H 6.741958055944 -3.360876442514 0.053906969167 1.007825032230 H 4.309879445787 -4.527248943903 0.071857937045 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04866 B = 0.00391 C = 0.00362 [cm^-1] Rotational constants: A = 1458.70000 B = 117.06917 C = 108.39220 [MHz] Nuclear repulsion = 1324.081282269810799 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682333 Total Blocks = 5002 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.030 GiB; user supplied 45.821 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46920 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3642 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.074 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1835254564E-04. Reciprocal condition number of the overlap matrix is 6.9708812295E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99937920318257 -8.56999e+02 1.63885e-05 @DF-RKS iter 1: -856.99946904685942 -8.98437e-05 2.67652e-06 DIIS @DF-RKS iter 2: -856.99946741225403 1.63461e-06 4.62911e-06 DIIS @DF-RKS iter 3: -856.99944869294086 1.87193e-05 1.19132e-05 DIIS @DF-RKS iter 4: -856.99946889717467 -2.02042e-05 2.42071e-06 DIIS @DF-RKS iter 5: -856.99946951419531 -6.17021e-07 5.12258e-07 DIIS @DF-RKS iter 6: -856.99946953147764 -1.72823e-08 1.26426e-07 DIIS @DF-RKS iter 7: -856.99946953222457 -7.46923e-10 6.22615e-08 DIIS @DF-RKS iter 8: -856.99946953251492 -2.90356e-10 1.82583e-08 DIIS @DF-RKS iter 9: -856.99946953253607 -2.11458e-11 6.21881e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000199336 ; deviation = 1.993e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135609 2A -14.379446 3A -14.342981 4A -14.336887 5A -10.297118 6A -10.274884 7A -10.255328 8A -10.235843 9A -10.221946 10A -10.218516 11A -10.217820 12A -10.209690 13A -10.208528 14A -10.201745 15A -10.186511 16A -10.184461 17A -10.177027 18A -10.170142 19A -10.164362 20A -10.159059 21A -1.047259 22A -0.992126 23A -0.938711 24A -0.904928 25A -0.883078 26A -0.850388 27A -0.787918 28A -0.767580 29A -0.749001 30A -0.739280 31A -0.693418 32A -0.680038 33A -0.644352 34A -0.635565 35A -0.604555 36A -0.590202 37A -0.571093 38A -0.564277 39A -0.541719 40A -0.537396 41A -0.513618 42A -0.498923 43A -0.493070 44A -0.479029 45A -0.473813 46A -0.455446 47A -0.448006 48A -0.439705 49A -0.437479 50A -0.432836 51A -0.431294 52A -0.406761 53A -0.401751 54A -0.386792 55A -0.384490 56A -0.369714 57A -0.367207 58A -0.361566 59A -0.351892 60A -0.334266 61A -0.331269 62A -0.319806 63A -0.297229 64A -0.278968 65A -0.268914 66A -0.249950 67A -0.237524 68A -0.215031 69A -0.153548 Virtual: 70A -0.139451 71A -0.035705 72A -0.026067 73A 0.025121 74A 0.031848 75A 0.055835 76A 0.059497 77A 0.070449 78A 0.079898 79A 0.087129 80A 0.088810 81A 0.098030 82A 0.101024 83A 0.107489 84A 0.117580 85A 0.118913 86A 0.135513 87A 0.145385 88A 0.150719 89A 0.161454 90A 0.167257 91A 0.168590 92A 0.197027 93A 0.203855 94A 0.222107 95A 0.235802 96A 0.248663 97A 0.253170 98A 0.268878 99A 0.281970 100A 0.286550 101A 0.297843 102A 0.306945 103A 0.318391 104A 0.323507 105A 0.347575 106A 0.371373 107A 0.380780 108A 0.386752 109A 0.392953 110A 0.402844 111A 0.413331 112A 0.415449 113A 0.424444 114A 0.431664 115A 0.441780 116A 0.453690 117A 0.460589 118A 0.471423 119A 0.473334 120A 0.477670 121A 0.483332 122A 0.483487 123A 0.489472 124A 0.494725 125A 0.500650 126A 0.504752 127A 0.510216 128A 0.510591 129A 0.512647 130A 0.520253 131A 0.523199 132A 0.539790 133A 0.540201 134A 0.547925 135A 0.551788 136A 0.563242 137A 0.564744 138A 0.583420 139A 0.587582 140A 0.596575 141A 0.597540 142A 0.606522 143A 0.614165 144A 0.618652 145A 0.619489 146A 0.630434 147A 0.643978 148A 0.652340 149A 0.662342 150A 0.677235 151A 0.681871 152A 0.683905 153A 0.694178 154A 0.698654 155A 0.702289 156A 0.704201 157A 0.717693 158A 0.721121 159A 0.725629 160A 0.735492 161A 0.758706 162A 0.771087 163A 0.802612 164A 0.812014 165A 0.814485 166A 0.831612 167A 0.836357 168A 0.848632 169A 0.857477 170A 0.866505 171A 0.876981 172A 0.886251 173A 0.891144 174A 0.898894 175A 0.913072 176A 0.919454 177A 0.922253 178A 0.926554 179A 0.942190 180A 0.957317 181A 0.962822 182A 0.964956 183A 0.989723 184A 0.993678 185A 1.002234 186A 1.009711 187A 1.015813 188A 1.019528 189A 1.030349 190A 1.034991 191A 1.039327 192A 1.040383 193A 1.048237 194A 1.053293 195A 1.060302 196A 1.064771 197A 1.082953 198A 1.100076 199A 1.112461 200A 1.118534 201A 1.129566 202A 1.150925 203A 1.157469 204A 1.174259 205A 1.182662 206A 1.185235 207A 1.191743 208A 1.199289 209A 1.228693 210A 1.242569 211A 1.243773 212A 1.291785 213A 1.300720 214A 1.314146 215A 1.323389 216A 1.347084 217A 1.365456 218A 1.383275 219A 1.392440 220A 1.406353 221A 1.417146 222A 1.423674 223A 1.437549 224A 1.443573 225A 1.453049 226A 1.471189 227A 1.475100 228A 1.495561 229A 1.499242 230A 1.509233 231A 1.514404 232A 1.524684 233A 1.528640 234A 1.540164 235A 1.545807 236A 1.555216 237A 1.559536 238A 1.560416 239A 1.575241 240A 1.591065 241A 1.597955 242A 1.612336 243A 1.615027 244A 1.621452 245A 1.627976 246A 1.634562 247A 1.638914 248A 1.662587 249A 1.672904 250A 1.678337 251A 1.683437 252A 1.686561 253A 1.687145 254A 1.694004 255A 1.696845 256A 1.704632 257A 1.735285 258A 1.738981 259A 1.745779 260A 1.746509 261A 1.778197 262A 1.781969 263A 1.783080 264A 1.795587 265A 1.801636 266A 1.805009 267A 1.818029 268A 1.819740 269A 1.829265 270A 1.850775 271A 1.869797 272A 1.872000 273A 1.879275 274A 1.884825 275A 1.902648 276A 1.906037 277A 1.935357 278A 1.937365 279A 1.963143 280A 1.982019 281A 2.010227 282A 2.026239 283A 2.037157 284A 2.046481 285A 2.057431 286A 2.060528 287A 2.070361 288A 2.081629 289A 2.093842 290A 2.108183 291A 2.119746 292A 2.135114 293A 2.141315 294A 2.149724 295A 2.163461 296A 2.171186 297A 2.180026 298A 2.196226 299A 2.207326 300A 2.224201 301A 2.242285 302A 2.251181 303A 2.256003 304A 2.270900 305A 2.286547 306A 2.316116 307A 2.372123 308A 2.382871 309A 2.397820 310A 2.423764 311A 2.436110 312A 2.442026 313A 2.456117 314A 2.460675 315A 2.466411 316A 2.480643 317A 2.495049 318A 2.503082 319A 2.506280 320A 2.532206 321A 2.545292 322A 2.592576 323A 2.611885 324A 2.623720 325A 2.659894 326A 2.687268 327A 2.705231 328A 2.712963 329A 2.765493 330A 2.806945 331A 2.808036 332A 2.818928 333A 2.878016 334A 2.933888 335A 2.961666 336A 3.003065 337A 3.015597 338A 3.041056 339A 3.215353 340A 3.261511 341A 3.299725 342A 3.346029 343A 3.391694 344A 3.507998 345A 3.556480 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99946953253607 => Energetics <= Nuclear Repulsion Energy = 1324.0812822698107993 One-Electron Energy = -3789.5262779598979250 Two-Electron Energy = 1706.3759750538297340 DFT Exchange-Correlation Energy = -97.9304488962785200 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994695325359544 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 : 3.7934752 -2.2989319 1.4945434 Dipole Y : -0.0810825 -1.4616987 -1.5427811 Dipole Z : -0.1804945 0.1391118 -0.0413827 Magnitude : 2.1483822 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:56:06 2023 Module time: user time = 122.85 seconds = 2.05 minutes system time = 0.61 seconds = 0.01 minutes total time = 124 seconds = 2.07 minutes Total time: user time = 15791.27 seconds = 263.19 minutes system time = 100.57 seconds = 1.68 minutes total time = 15917 seconds = 265.28 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:56:06 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.241935843658 -0.071032105486 0.025530800492 12.000000000000 C -3.639673862161 0.040382982490 0.035608977398 12.000000000000 C -3.371966731677 2.500901460182 0.044408430769 12.000000000000 C -4.234299545367 1.308343888842 0.043955366554 12.000000000000 C -2.010692657621 2.324309382748 0.022962567836 12.000000000000 H -6.463222699539 1.138908069525 0.061109089711 1.007825032230 H -6.428599464650 3.819302648509 0.089353613062 1.007825032230 N -1.575078940240 -1.255692991378 0.052000826516 14.003074004430 N -1.476055550197 1.069653602934 0.012383298451 14.003074004430 H -3.903097290411 4.690851932214 0.072200242613 1.007825032230 C -5.543316444929 3.181997529540 0.073718901232 12.000000000000 H -1.284565694419 3.138065723875 0.010789622072 1.007825032230 H -4.237942318726 -0.873120484326 0.047403135399 1.007825032230 C -5.571954271826 1.764626539058 0.059363483440 12.000000000000 C -4.223875641344 3.650725767182 0.064199418234 12.000000000000 H -0.443832769618 0.970441397309 -0.022550904007 1.007825032230 H -2.116820479741 -2.101798145055 -0.050239888503 1.007825032230 H -0.546256389219 -1.310468100415 -0.022089538069 1.007825032230 C 2.003607941722 -0.124774696143 -0.089327252034 12.000000000000 C 3.473972594489 -0.028561418957 -0.093864060850 12.000000000000 C 3.523602213873 -2.454224620139 -0.012328031240 12.000000000000 C 4.214618929853 -1.170210979960 -0.053134695053 12.000000000000 C 2.104935917104 -2.461503332785 -0.018470006099 12.000000000000 H 1.568910648650 -3.419256603598 0.012418730878 1.007825032230 H 3.898304132979 0.976622674136 -0.125964731721 1.007825032230 O 1.320478253501 0.914767429986 -0.112982996740 15.994914619570 N 1.363676567509 -1.373051147172 -0.055613436285 14.003074004430 C 5.647592398614 -1.455191273351 -0.030349669201 12.000000000000 C 4.489526849414 -3.452558622022 0.033302583987 12.000000000000 C 5.795876013154 -2.821445206990 0.022271008086 12.000000000000 H 6.441014752378 -0.710138799822 -0.049197282908 1.007825032230 H 6.741958055944 -3.360876442514 0.053906969167 1.007825032230 H 4.309879445787 -4.527248943903 0.071857937045 1.007825032230 Nuclear repulsion = 1324.081282269810345 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682333 Total Blocks = 5002 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000123397923 0.000050438537 -0.000074999431 2 -0.000010442937 0.000151016277 -0.000012779545 3 -0.000001359513 -0.000034118481 0.000059035776 4 -0.000017058929 -0.000036552441 0.000037482175 5 0.000024262051 -0.000018278403 -0.000045586094 6 -0.000135076264 -0.000033716400 -0.000095018047 7 0.000030972850 -0.000023313290 0.000004636964 8 0.000118564120 0.000020608499 -0.000030524803 9 0.000069329169 0.000033994762 -0.000037351282 10 -0.000143570116 0.000057670656 0.000075915444 11 0.000083097155 -0.000117352765 0.000177802626 12 0.000006589467 -0.000004548884 -0.000056414015 13 0.000095993447 -0.000108365055 0.000049241456 14 0.000034477802 0.000050067376 -0.000099412479 15 -0.000072934477 0.000080669720 -0.000001515759 16 -0.000090285455 0.000010496704 0.000015960478 17 -0.000009507264 0.000047272707 0.000031209149 18 -0.000100182896 0.000064397322 0.000064094167 19 0.000180428678 -0.000078841191 0.000051667879 20 0.000051849794 -0.000020328549 -0.000039845916 21 -0.000062712564 -0.000000880687 0.000008967844 22 -0.000033435083 -0.000003824119 -0.000136724269 23 -0.000004333201 -0.000014321054 -0.000017783406 24 0.000008129923 -0.000003549774 0.000029466192 25 -0.000158614058 -0.000047231130 -0.000053021331 26 -0.000053135257 -0.000015297924 -0.000063715183 27 0.000002790387 0.000045026765 -0.000046386774 28 0.000074951535 0.000115915869 0.000090105297 29 -0.000017668903 -0.000075560449 0.000041242761 30 0.000172648637 -0.000133431835 -0.000051791888 31 0.000028629960 -0.000020137838 0.000031072518 32 -0.000051547439 0.000019244428 0.000097846139 33 -0.000016633748 -0.000023852736 -0.000005782085 *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:57:05 2023 Module time: user time = 58.52 seconds = 0.98 minutes system time = 0.53 seconds = 0.01 minutes total time = 59 seconds = 0.98 minutes Total time: user time = 15849.79 seconds = 264.16 minutes system time = 101.10 seconds = 1.68 minutes total time = 15976 seconds = 266.27 minutes ----------------------------------------- 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 -4.23664474 -0.13423123 0.04824622 6.000000 12.000000 -6.87798679 0.07631278 0.06729121 6.000000 12.000000 -6.37209363 4.72601883 0.08391977 6.000000 12.000000 -8.00166647 2.47241163 0.08306360 6.000000 12.000000 -3.79965845 4.39230816 0.04339296 1.000000 1.007825 -12.21372079 2.15222433 0.11547944 1.000000 1.007825 -12.14829236 7.21743600 0.16885386 7.000000 14.003074 -2.97646782 -2.37291585 0.09826732 7.000000 14.003074 -2.78934074 2.02135236 0.02340104 1.000000 1.007825 -7.37578492 8.86442545 0.13643868 6.000000 12.000000 -10.47534991 6.01310386 0.13930853 1.000000 1.007825 -2.42747735 5.93008478 0.02038943 1.000000 1.007825 -8.00855032 -1.64995859 0.08957894 6.000000 12.000000 -10.52946756 3.33466087 0.11218073 6.000000 12.000000 -7.98196815 6.89887186 0.12131932 1.000000 1.007825 -0.83872238 1.83386846 -0.04261503 1.000000 1.007825 -4.00021096 -3.97182287 -0.09493963 1.000000 1.007825 -1.03227497 -2.47642581 -0.04174318 6.000000 12.000000 3.78627027 -0.23579000 -0.16880404 6.000000 12.000000 6.56485677 -0.05397326 -0.17737737 6.000000 12.000000 6.65864316 -4.63781238 -0.02329660 6.000000 12.000000 7.96447550 -2.21137826 -0.10041002 6.000000 12.000000 3.97775239 -4.65156716 -0.03490325 1.000000 1.007825 2.96481144 -6.46145853 0.02346800 1.000000 1.007825 7.36672717 1.84554938 -0.23803884 8.000000 15.994915 2.49534225 1.72865991 -0.21350692 7.000000 14.003074 2.57697524 -2.59469062 -0.10509416 6.000000 12.000000 10.67240290 -2.74991297 -0.05735256 6.000000 12.000000 8.48397618 -6.52439023 0.06293276 6.000000 12.000000 10.95261832 -5.33175872 0.04208611 1.000000 1.007825 12.17175385 -1.34196784 -0.09296939 1.000000 1.007825 12.74045428 -6.35113602 0.10186941 1.000000 1.007825 8.14449179 -8.55526061 0.13579182 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.236645 -2.241936 Y(1) = -0.134231 -0.071032 Z(1) = 0.048246 0.025531 X(2) = -6.877987 -3.639674 Y(2) = 0.076313 0.040383 Z(2) = 0.067291 0.035609 X(3) = -6.372094 -3.371967 Y(3) = 4.726019 2.500901 Z(3) = 0.083920 0.044408 X(4) = -8.001666 -4.234300 Y(4) = 2.472412 1.308344 Z(4) = 0.083064 0.043955 X(5) = -3.799658 -2.010693 Y(5) = 4.392308 2.324309 Z(5) = 0.043393 0.022963 X(6) = -12.213721 -6.463223 Y(6) = 2.152224 1.138908 Z(6) = 0.115479 0.061109 X(7) = -12.148292 -6.428599 Y(7) = 7.217436 3.819303 Z(7) = 0.168854 0.089354 X(8) = -2.976468 -1.575079 Y(8) = -2.372916 -1.255693 Z(8) = 0.098267 0.052001 X(9) = -2.789341 -1.476056 Y(9) = 2.021352 1.069654 Z(9) = 0.023401 0.012383 X(10) = -7.375785 -3.903097 Y(10) = 8.864425 4.690852 Z(10) = 0.136439 0.072200 X(11) = -10.475350 -5.543316 Y(11) = 6.013104 3.181998 Z(11) = 0.139309 0.073719 X(12) = -2.427477 -1.284566 Y(12) = 5.930085 3.138066 Z(12) = 0.020389 0.010790 X(13) = -8.008550 -4.237942 Y(13) = -1.649959 -0.873120 Z(13) = 0.089579 0.047403 X(14) = -10.529468 -5.571954 Y(14) = 3.334661 1.764627 Z(14) = 0.112181 0.059363 X(15) = -7.981968 -4.223876 Y(15) = 6.898872 3.650726 Z(15) = 0.121319 0.064199 X(16) = -0.838722 -0.443833 Y(16) = 1.833868 0.970441 Z(16) = -0.042615 -0.022551 X(17) = -4.000211 -2.116820 Y(17) = -3.971823 -2.101798 Z(17) = -0.094940 -0.050240 X(18) = -1.032275 -0.546256 Y(18) = -2.476426 -1.310468 Z(18) = -0.041743 -0.022090 X(19) = 3.786270 2.003608 Y(19) = -0.235790 -0.124775 Z(19) = -0.168804 -0.089327 X(20) = 6.564857 3.473973 Y(20) = -0.053973 -0.028561 Z(20) = -0.177377 -0.093864 X(21) = 6.658643 3.523602 Y(21) = -4.637812 -2.454225 Z(21) = -0.023297 -0.012328 X(22) = 7.964476 4.214619 Y(22) = -2.211378 -1.170211 Z(22) = -0.100410 -0.053135 X(23) = 3.977752 2.104936 Y(23) = -4.651567 -2.461503 Z(23) = -0.034903 -0.018470 X(24) = 2.964811 1.568911 Y(24) = -6.461459 -3.419257 Z(24) = 0.023468 0.012419 X(25) = 7.366727 3.898304 Y(25) = 1.845549 0.976623 Z(25) = -0.238039 -0.125965 X(26) = 2.495342 1.320478 Y(26) = 1.728660 0.914767 Z(26) = -0.213507 -0.112983 X(27) = 2.576975 1.363677 Y(27) = -2.594691 -1.373051 Z(27) = -0.105094 -0.055613 X(28) = 10.672403 5.647592 Y(28) = -2.749913 -1.455191 Z(28) = -0.057353 -0.030350 X(29) = 8.483976 4.489527 Y(29) = -6.524390 -3.452559 Z(29) = 0.062933 0.033303 X(30) = 10.952618 5.795876 Y(30) = -5.331759 -2.821445 Z(30) = 0.042086 0.022271 X(31) = 12.171754 6.441015 Y(31) = -1.341968 -0.710139 Z(31) = -0.092969 -0.049197 X(32) = 12.740454 6.741958 Y(32) = -6.351136 -3.360876 Z(32) = 0.101869 0.053907 X(33) = 8.144492 4.309879 Y(33) = -8.555261 -4.527249 Z(33) = 0.135792 0.071858 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.24194 0.00102 -0.00042 -2.24236 Y(1) -0.07103 -0.00042 -0.00197 -0.07300 Z(1) 0.02553 0.00062 -0.00014 0.02539 X(2) -3.63967 0.00009 -0.00038 -3.64005 Y(2) 0.04038 -0.00124 -0.00090 0.03948 Z(2) 0.03561 0.00011 0.00013 0.03574 X(3) -3.37197 0.00001 0.00176 -3.37020 Y(3) 2.50090 0.00028 -0.00100 2.49990 Z(3) 0.04441 -0.00049 -0.00056 0.04385 X(4) -4.23430 0.00014 0.00067 -4.23363 Y(4) 1.30834 0.00030 -0.00030 1.30804 Z(4) 0.04396 -0.00031 0.00053 0.04449 X(5) -2.01069 -0.00020 0.00168 -2.00901 Y(5) 2.32431 0.00015 -0.00217 2.32214 Z(5) 0.02296 0.00038 -0.00019 0.02278 X(6) -6.46322 0.00111 0.00047 -6.46275 Y(6) 1.13891 0.00028 0.00202 1.14093 Z(6) 0.06111 0.00078 -0.00029 0.06082 X(7) -6.42860 -0.00026 0.00317 -6.42543 Y(7) 3.81930 0.00019 0.00254 3.82185 Z(7) 0.08935 -0.00004 -0.00401 0.08535 X(8) -1.57508 -0.00098 -0.00069 -1.57577 Y(8) -1.25569 -0.00017 -0.00212 -1.25781 Z(8) 0.05200 0.00025 -0.00137 0.05063 X(9) -1.47606 -0.00057 0.00050 -1.47555 Y(9) 1.06965 -0.00028 -0.00259 1.06707 Z(9) 0.01238 0.00031 -0.00083 0.01155 X(10) -3.90310 0.00118 0.00429 -3.89880 Y(10) 4.69085 -0.00048 -0.00054 4.69031 Z(10) 0.07220 -0.00063 -0.00288 0.06932 X(11) -5.54332 -0.00068 0.00237 -5.54095 Y(11) 3.18200 0.00097 0.00125 3.18325 Z(11) 0.07372 -0.00146 -0.00206 0.07166 X(12) -1.28457 -0.00005 0.00267 -1.28189 Y(12) 3.13807 0.00004 -0.00297 3.13510 Z(12) 0.01079 0.00046 -0.00025 0.01054 X(13) -4.23794 -0.00079 -0.00094 -4.23889 Y(13) -0.87312 0.00089 -0.00060 -0.87372 Z(13) 0.04740 -0.00041 0.00050 0.04790 X(14) -5.57195 -0.00028 0.00103 -5.57092 Y(14) 1.76463 -0.00041 0.00123 1.76586 Z(14) 0.05936 0.00082 -0.00020 0.05917 X(15) -4.22388 0.00060 0.00295 -4.22093 Y(15) 3.65073 -0.00066 -0.00024 3.65048 Z(15) 0.06420 0.00001 -0.00118 0.06302 X(16) -0.44383 0.00074 0.00061 -0.44322 Y(16) 0.97044 -0.00009 -0.00310 0.96734 Z(16) -0.02255 -0.00013 0.00062 -0.02193 X(17) -2.11682 0.00008 -0.00098 -2.11780 Y(17) -2.10180 -0.00039 -0.00239 -2.10419 Z(17) -0.05024 -0.00026 0.00208 -0.04816 X(18) -0.54626 0.00083 -0.00051 -0.54677 Y(18) -1.31047 -0.00053 -0.00196 -1.31243 Z(18) -0.02209 -0.00053 -0.00019 -0.02228 X(19) 2.00361 -0.00149 -0.00146 2.00215 Y(19) -0.12477 0.00065 0.00045 -0.12432 Z(19) -0.08933 -0.00043 0.00225 -0.08708 X(20) 3.47397 -0.00043 -0.00150 3.47247 Y(20) -0.02856 0.00017 0.00129 -0.02727 Z(20) -0.09386 0.00033 0.00192 -0.09194 X(21) 3.52360 0.00052 -0.00051 3.52309 Y(21) -2.45422 0.00001 0.00137 -2.45286 Z(21) -0.01233 -0.00007 0.00023 -0.01210 X(22) 4.21462 0.00028 -0.00088 4.21374 Y(22) -1.17021 0.00003 0.00159 -1.16862 Z(22) -0.05313 0.00113 0.00092 -0.05222 X(23) 2.10494 0.00004 -0.00038 2.10456 Y(23) -2.46150 0.00012 0.00047 -2.46103 Z(23) -0.01847 0.00015 -0.00005 -0.01852 X(24) 1.56891 -0.00007 0.00043 1.56934 Y(24) -3.41926 0.00003 0.00004 -3.41922 Z(24) 0.01242 -0.00024 -0.00171 0.01071 X(25) 3.89830 0.00131 -0.00183 3.89647 Y(25) 0.97662 0.00039 0.00146 0.97808 Z(25) -0.12596 0.00044 0.00212 -0.12384 X(26) 1.32048 0.00044 -0.00189 1.31858 Y(26) 0.91477 0.00013 0.00023 0.91500 Z(26) -0.11298 0.00052 0.00498 -0.10800 X(27) 1.36368 -0.00002 -0.00103 1.36265 Y(27) -1.37305 -0.00037 0.00013 -1.37292 Z(27) -0.05561 0.00038 0.00055 -0.05507 X(28) 5.64759 -0.00062 -0.00071 5.64688 Y(28) -1.45519 -0.00095 0.00162 -1.45358 Z(28) -0.03035 -0.00074 -0.00104 -0.03139 X(29) 4.48953 0.00015 -0.00031 4.48922 Y(29) -3.45256 0.00062 0.00145 -3.45111 Z(29) 0.03330 -0.00034 -0.00133 0.03197 X(30) 5.79588 -0.00142 -0.00050 5.79537 Y(30) -2.82145 0.00110 0.00159 -2.81986 Z(30) 0.02227 0.00043 -0.00211 0.02016 X(31) 6.44101 -0.00024 -0.00075 6.44026 Y(31) -0.71014 0.00017 0.00161 -0.70853 Z(31) -0.04920 -0.00026 -0.00179 -0.05099 X(32) 6.74196 0.00042 -0.00039 6.74157 Y(32) -3.36088 -0.00016 0.00143 -3.35944 Z(32) 0.05391 -0.00081 -0.00473 0.04917 X(33) 4.30988 0.00014 -0.00024 4.30964 Y(33) -4.52725 0.00020 0.00140 -4.52585 Z(33) 0.07186 0.00005 -0.00209 0.06977 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 65 -856.99946953 -3.26e-06 1.80e-04 * 7.02e-05 o 9.41e-03 3.18e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2423606765 -0.0729973917 0.0253948587 C -3.6400523033 0.0394814009 0.0357360673 C -3.3702049188 2.4998997599 0.0438452878 C -4.2336269251 1.3080445424 0.0444884282 C -2.0090147767 2.3221369226 0.0227763381 H -6.4627539448 1.1409311883 0.0608173211 H -6.4254272382 3.8218472880 0.0853469054 N -1.5757705647 -1.2578143382 0.0506286328 N -1.4755521402 1.0670653466 0.0115524993 H -3.8988047111 4.6903077868 0.0693175215 C -5.5409491863 3.1832480173 0.0716630651 H -1.2818947452 3.1351005587 0.0105423477 H -4.2388851538 -0.8737166244 0.0479036313 C -5.5709205139 1.7658595099 0.0591674826 C -4.2209288054 3.6504834517 0.0630165704 H -0.4432185016 0.9673376955 -0.0219340823 H -2.1178031705 -2.1041919144 -0.0481592906 H -0.5467668979 -1.3124265338 -0.0222757125 C 2.0021458992 -0.1243223310 -0.0870792734 C 3.4724680229 -0.0272690357 -0.0919418496 C 3.5230941799 -2.4528587683 -0.0120965628 C 4.2137428235 -1.1686160724 -0.0522159208 C 2.1045562353 -2.4610295531 -0.0185159007 H 1.5693373949 -3.4192214820 0.0107074538 H 3.8964702294 0.9780834793 -0.1238429914 O 1.3185834284 0.9149983959 -0.1080045843 N 1.3626498129 -1.3729226023 -0.0550665358 C 5.6468812832 -1.4535755553 -0.0313884457 C 4.4892185290 -3.4511065160 0.0319696689 C 5.7953724282 -2.8198589128 0.0201597417 H 6.4402633842 -0.7085334308 -0.0509908237 H 6.7415719276 -3.3594446640 0.0491733807 H 4.3096431010 -4.5258455977 0.0697728521 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.242359038621 -0.073025099235 0.025359502374 C -3.640050665395 0.039453693356 0.035700710956 C -3.370203280966 2.499872052344 0.043809931412 C -4.233625287246 1.308016834812 0.044453071844 C -2.009013138813 2.322109215010 0.022740981794 H -6.462752306907 1.140903480694 0.060781964781 H -6.425425600328 3.821819580436 0.085311549047 N -1.575768926844 -1.257842045777 0.050593276472 N -1.475550502371 1.067037639051 0.011517142974 H -3.898803073265 4.690280079220 0.069282165141 C -5.540947548471 3.183220309760 0.071627708779 H -1.281893107328 3.135072851142 0.010506991368 H -4.238883515938 -0.873744331985 0.047868274931 C -5.570918876041 1.765831802373 0.059132126225 C -4.220927167506 3.650455744171 0.062981214058 H -0.443216863757 0.967309987939 -0.021969438655 H -2.117801532670 -2.104219622000 -0.048194646921 H -0.546765259992 -1.312454241399 -0.022311068838 C 2.002147537075 -0.124350038605 -0.087114629775 C 3.472469660746 -0.027296743271 -0.091977205952 C 3.523095817740 -2.452886475866 -0.012131919113 C 4.213744461337 -1.168643779954 -0.052251277157 C 2.104557873201 -2.461057260665 -0.018551257024 H 1.569339032756 -3.419249189551 0.010672097463 H 3.896471867315 0.978055771734 -0.123878347713 O 1.318585066286 0.914970688284 -0.108039940693 N 1.362651450807 -1.372950309907 -0.055101892194 C 5.646882921052 -1.453603262833 -0.031423802032 C 4.489220166846 -3.451134223558 0.031934312540 C 5.795374066105 -2.819886620399 0.020124385309 H 6.440265022113 -0.708561138351 -0.051026180070 H 6.741573565522 -3.359472371557 0.049138024384 H 4.309644738924 -4.525873305291 0.069737495740 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:57:05 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.242359038621 -0.073025099235 0.025359502374 12.000000000000 C -3.640050665395 0.039453693356 0.035700710956 12.000000000000 C -3.370203280966 2.499872052344 0.043809931412 12.000000000000 C -4.233625287246 1.308016834812 0.044453071844 12.000000000000 C -2.009013138813 2.322109215010 0.022740981794 12.000000000000 H -6.462752306907 1.140903480694 0.060781964781 1.007825032230 H -6.425425600328 3.821819580436 0.085311549047 1.007825032230 N -1.575768926844 -1.257842045777 0.050593276472 14.003074004430 N -1.475550502371 1.067037639051 0.011517142974 14.003074004430 H -3.898803073265 4.690280079220 0.069282165141 1.007825032230 C -5.540947548471 3.183220309760 0.071627708779 12.000000000000 H -1.281893107328 3.135072851142 0.010506991368 1.007825032230 H -4.238883515938 -0.873744331985 0.047868274931 1.007825032230 C -5.570918876041 1.765831802373 0.059132126225 12.000000000000 C -4.220927167506 3.650455744171 0.062981214058 12.000000000000 H -0.443216863757 0.967309987939 -0.021969438655 1.007825032230 H -2.117801532670 -2.104219622000 -0.048194646921 1.007825032230 H -0.546765259992 -1.312454241399 -0.022311068838 1.007825032230 C 2.002147537075 -0.124350038605 -0.087114629775 12.000000000000 C 3.472469660746 -0.027296743271 -0.091977205952 12.000000000000 C 3.523095817740 -2.452886475866 -0.012131919113 12.000000000000 C 4.213744461337 -1.168643779954 -0.052251277157 12.000000000000 C 2.104557873201 -2.461057260665 -0.018551257024 12.000000000000 H 1.569339032756 -3.419249189551 0.010672097463 1.007825032230 H 3.896471867315 0.978055771734 -0.123878347713 1.007825032230 O 1.318585066286 0.914970688284 -0.108039940693 15.994914619570 N 1.362651450807 -1.372950309907 -0.055101892194 14.003074004430 C 5.646882921052 -1.453603262833 -0.031423802032 12.000000000000 C 4.489220166846 -3.451134223558 0.031934312540 12.000000000000 C 5.795374066105 -2.819886620399 0.020124385309 12.000000000000 H 6.440265022113 -0.708561138351 -0.051026180070 1.007825032230 H 6.741573565522 -3.359472371557 0.049138024384 1.007825032230 H 4.309644738924 -4.525873305291 0.069737495740 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04864 B = 0.00391 C = 0.00362 [cm^-1] Rotational constants: A = 1458.12515 B = 117.13621 C = 108.44505 [MHz] Nuclear repulsion = 1324.209313986736561 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682334 Total Blocks = 5010 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.030 GiB; user supplied 45.819 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46919 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3491 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.075 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1842553014E-04. Reciprocal condition number of the overlap matrix is 6.9724438404E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99913187359675 -8.56999e+02 2.02892e-05 @DF-RKS iter 1: -856.99947339669882 -3.41523e-04 2.95390e-06 DIIS @DF-RKS iter 2: -856.99946562822311 7.76848e-06 7.96850e-06 DIIS @DF-RKS iter 3: -856.99943879794068 2.68303e-05 1.55619e-05 DIIS @DF-RKS iter 4: -856.99947360826570 -3.48103e-05 1.90472e-06 DIIS @DF-RKS iter 5: -856.99947400742815 -3.99162e-07 3.64517e-07 DIIS @DF-RKS iter 6: -856.99947401318843 -5.76028e-09 2.34658e-07 DIIS @DF-RKS iter 7: -856.99947401931411 -6.12567e-09 4.58496e-08 DIIS @DF-RKS iter 8: -856.99947401946497 -1.50862e-10 1.74048e-08 DIIS @DF-RKS iter 9: -856.99947401949714 -3.21734e-11 6.58078e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000208433 ; deviation = 2.084e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135601 2A -14.379325 3A -14.343015 4A -14.336893 5A -10.297131 6A -10.274904 7A -10.255291 8A -10.235838 9A -10.221894 10A -10.218507 11A -10.217815 12A -10.209669 13A -10.208517 14A -10.201697 15A -10.186562 16A -10.184516 17A -10.177018 18A -10.170177 19A -10.164396 20A -10.159116 21A -1.047300 22A -0.992099 23A -0.938692 24A -0.904901 25A -0.883043 26A -0.850372 27A -0.787897 28A -0.767583 29A -0.748986 30A -0.739240 31A -0.693388 32A -0.680037 33A -0.644335 34A -0.635567 35A -0.604564 36A -0.590165 37A -0.571095 38A -0.564245 39A -0.541701 40A -0.537412 41A -0.513621 42A -0.498911 43A -0.493073 44A -0.479046 45A -0.473814 46A -0.455423 47A -0.448021 48A -0.439700 49A -0.437437 50A -0.432784 51A -0.431289 52A -0.406748 53A -0.401735 54A -0.386774 55A -0.384498 56A -0.369728 57A -0.367170 58A -0.361596 59A -0.351894 60A -0.334258 61A -0.331263 62A -0.319776 63A -0.297268 64A -0.278956 65A -0.268936 66A -0.249957 67A -0.237498 68A -0.215007 69A -0.153546 Virtual: 70A -0.139451 71A -0.035693 72A -0.026065 73A 0.025106 74A 0.031878 75A 0.055805 76A 0.059528 77A 0.070450 78A 0.079904 79A 0.087147 80A 0.088873 81A 0.098009 82A 0.101020 83A 0.107484 84A 0.117575 85A 0.118917 86A 0.135547 87A 0.145340 88A 0.150721 89A 0.161502 90A 0.167252 91A 0.168678 92A 0.197059 93A 0.203826 94A 0.222109 95A 0.235852 96A 0.248697 97A 0.253173 98A 0.268873 99A 0.282010 100A 0.286554 101A 0.297834 102A 0.306923 103A 0.318423 104A 0.323560 105A 0.347523 106A 0.371432 107A 0.380806 108A 0.386752 109A 0.392999 110A 0.402826 111A 0.413333 112A 0.415477 113A 0.424396 114A 0.431682 115A 0.441811 116A 0.453689 117A 0.460612 118A 0.471399 119A 0.473356 120A 0.477589 121A 0.483293 122A 0.483501 123A 0.489466 124A 0.494713 125A 0.500599 126A 0.504749 127A 0.510235 128A 0.510542 129A 0.512622 130A 0.520257 131A 0.523105 132A 0.539806 133A 0.540177 134A 0.547899 135A 0.551814 136A 0.563284 137A 0.564727 138A 0.583370 139A 0.587569 140A 0.596580 141A 0.597560 142A 0.606540 143A 0.614185 144A 0.618632 145A 0.619486 146A 0.630465 147A 0.643958 148A 0.652300 149A 0.662360 150A 0.677283 151A 0.681904 152A 0.683881 153A 0.694163 154A 0.698658 155A 0.702362 156A 0.704210 157A 0.717669 158A 0.721093 159A 0.725605 160A 0.735502 161A 0.758671 162A 0.771126 163A 0.802750 164A 0.812123 165A 0.814507 166A 0.831585 167A 0.836415 168A 0.848603 169A 0.857502 170A 0.866615 171A 0.876976 172A 0.886213 173A 0.891153 174A 0.898924 175A 0.913117 176A 0.919606 177A 0.922374 178A 0.926581 179A 0.942200 180A 0.957183 181A 0.962815 182A 0.964995 183A 0.989741 184A 0.993658 185A 1.002213 186A 1.009698 187A 1.015822 188A 1.019564 189A 1.030293 190A 1.034965 191A 1.039498 192A 1.040459 193A 1.048103 194A 1.053306 195A 1.060278 196A 1.064762 197A 1.083322 198A 1.100061 199A 1.112544 200A 1.118557 201A 1.129539 202A 1.150842 203A 1.157539 204A 1.174534 205A 1.182953 206A 1.185298 207A 1.191753 208A 1.199288 209A 1.228732 210A 1.242657 211A 1.243786 212A 1.291757 213A 1.300945 214A 1.314179 215A 1.323425 216A 1.347071 217A 1.365528 218A 1.383493 219A 1.392442 220A 1.406168 221A 1.417075 222A 1.423733 223A 1.437503 224A 1.443582 225A 1.453186 226A 1.471155 227A 1.475214 228A 1.495571 229A 1.499309 230A 1.509342 231A 1.514420 232A 1.524674 233A 1.528553 234A 1.540154 235A 1.545781 236A 1.555353 237A 1.559585 238A 1.560411 239A 1.575299 240A 1.591156 241A 1.597941 242A 1.612299 243A 1.615077 244A 1.621383 245A 1.627991 246A 1.634533 247A 1.638874 248A 1.662755 249A 1.672893 250A 1.678239 251A 1.683412 252A 1.686311 253A 1.687138 254A 1.693676 255A 1.696858 256A 1.704605 257A 1.735233 258A 1.738927 259A 1.745713 260A 1.746501 261A 1.778195 262A 1.782210 263A 1.782910 264A 1.795546 265A 1.801613 266A 1.804981 267A 1.817902 268A 1.819877 269A 1.829286 270A 1.851044 271A 1.869767 272A 1.871963 273A 1.879204 274A 1.884794 275A 1.902566 276A 1.905884 277A 1.935143 278A 1.937322 279A 1.963073 280A 1.982456 281A 2.010345 282A 2.026223 283A 2.037223 284A 2.046508 285A 2.057424 286A 2.060512 287A 2.070331 288A 2.081713 289A 2.093813 290A 2.108198 291A 2.119690 292A 2.135194 293A 2.141469 294A 2.149818 295A 2.163572 296A 2.171178 297A 2.180242 298A 2.196265 299A 2.207532 300A 2.224438 301A 2.242160 302A 2.251154 303A 2.256079 304A 2.270547 305A 2.286526 306A 2.315631 307A 2.372264 308A 2.382739 309A 2.397870 310A 2.423597 311A 2.436188 312A 2.442010 313A 2.456091 314A 2.460578 315A 2.466391 316A 2.480423 317A 2.495215 318A 2.502874 319A 2.506357 320A 2.532137 321A 2.545111 322A 2.592313 323A 2.611686 324A 2.623670 325A 2.659632 326A 2.687365 327A 2.705204 328A 2.712943 329A 2.765586 330A 2.806824 331A 2.807975 332A 2.819009 333A 2.878532 334A 2.933990 335A 2.962087 336A 3.003141 337A 3.016512 338A 3.040965 339A 3.215313 340A 3.261332 341A 3.299729 342A 3.346117 343A 3.391616 344A 3.507952 345A 3.557087 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99947401949714 => Energetics <= Nuclear Repulsion Energy = 1324.2093139867365608 One-Electron Energy = -3789.7834051702297984 Two-Electron Energy = 1706.5048638473531355 DFT Exchange-Correlation Energy = -97.9302466833571685 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994740194972564 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 : 3.7852935 -2.2932910 1.4920025 Dipole Y : -0.0802112 -1.4630129 -1.5432241 Dipole Z : -0.1696677 0.1268803 -0.0427874 Magnitude : 2.1469613 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 17:59:27 2023 Module time: user time = 141.02 seconds = 2.35 minutes system time = 0.67 seconds = 0.01 minutes total time = 142 seconds = 2.37 minutes Total time: user time = 15991.07 seconds = 266.52 minutes system time = 101.77 seconds = 1.70 minutes total time = 16118 seconds = 268.63 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 17:59:27 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.242359038621 -0.073025099235 0.025359502374 12.000000000000 C -3.640050665395 0.039453693356 0.035700710956 12.000000000000 C -3.370203280966 2.499872052344 0.043809931412 12.000000000000 C -4.233625287246 1.308016834812 0.044453071844 12.000000000000 C -2.009013138813 2.322109215010 0.022740981794 12.000000000000 H -6.462752306907 1.140903480694 0.060781964781 1.007825032230 H -6.425425600328 3.821819580436 0.085311549047 1.007825032230 N -1.575768926844 -1.257842045777 0.050593276472 14.003074004430 N -1.475550502371 1.067037639051 0.011517142974 14.003074004430 H -3.898803073265 4.690280079220 0.069282165141 1.007825032230 C -5.540947548471 3.183220309760 0.071627708779 12.000000000000 H -1.281893107328 3.135072851142 0.010506991368 1.007825032230 H -4.238883515938 -0.873744331985 0.047868274931 1.007825032230 C -5.570918876041 1.765831802373 0.059132126225 12.000000000000 C -4.220927167506 3.650455744171 0.062981214058 12.000000000000 H -0.443216863757 0.967309987939 -0.021969438655 1.007825032230 H -2.117801532670 -2.104219622000 -0.048194646921 1.007825032230 H -0.546765259992 -1.312454241399 -0.022311068838 1.007825032230 C 2.002147537075 -0.124350038605 -0.087114629775 12.000000000000 C 3.472469660746 -0.027296743271 -0.091977205952 12.000000000000 C 3.523095817740 -2.452886475866 -0.012131919113 12.000000000000 C 4.213744461337 -1.168643779954 -0.052251277157 12.000000000000 C 2.104557873201 -2.461057260665 -0.018551257024 12.000000000000 H 1.569339032756 -3.419249189551 0.010672097463 1.007825032230 H 3.896471867315 0.978055771734 -0.123878347713 1.007825032230 O 1.318585066286 0.914970688284 -0.108039940693 15.994914619570 N 1.362651450807 -1.372950309907 -0.055101892194 14.003074004430 C 5.646882921052 -1.453603262833 -0.031423802032 12.000000000000 C 4.489220166846 -3.451134223558 0.031934312540 12.000000000000 C 5.795374066105 -2.819886620399 0.020124385309 12.000000000000 H 6.440265022113 -0.708561138351 -0.051026180070 1.007825032230 H 6.741573565522 -3.359472371557 0.049138024384 1.007825032230 H 4.309644738924 -4.525873305291 0.069737495740 1.007825032230 Nuclear repulsion = 1324.209313986736561 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682334 Total Blocks = 5010 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000216544038 0.000038273255 0.000027621926 2 0.000024651765 0.000147972381 -0.000131098106 3 -0.000044671114 0.000026942134 -0.000092120177 4 -0.000023048069 -0.000084518560 0.000176121689 5 0.000037950611 -0.000007658717 0.000045448552 6 -0.000130619491 -0.000044659219 -0.000097065748 7 0.000005034363 0.000043081706 -0.000026607941 8 0.000196928473 0.000024070789 -0.000032693393 9 0.000155806801 -0.000012324059 -0.000154283186 10 -0.000103501180 0.000113132628 0.000050983789 11 0.000055401355 -0.000107990609 0.000095837343 12 0.000062112259 0.000006708595 -0.000058871893 13 0.000096733107 -0.000154840149 0.000062573667 14 0.000015013634 0.000082611864 -0.000058457297 15 -0.000086351726 -0.000014828159 0.000142249463 16 -0.000093540646 0.000013720272 0.000018677879 17 -0.000050299663 0.000000708261 0.000027772887 18 -0.000046254043 0.000098657835 0.000050317909 19 0.000142268086 -0.000025830531 -0.000093066175 20 -0.000000315005 0.000030164278 0.000014491017 21 -0.000100540796 0.000045476633 -0.000021541199 22 -0.000046031918 0.000064080530 -0.000064704513 23 0.000002827030 -0.000084696944 0.000038769991 24 0.000050389611 0.000010900017 0.000004124002 25 -0.000125395245 -0.000043434963 -0.000071523476 26 -0.000077887621 -0.000058898453 0.000023033517 27 -0.000060897589 0.000019988476 -0.000055118900 28 0.000136367450 0.000060531789 0.000034412588 29 0.000007941204 -0.000062422753 0.000040152416 30 0.000100173685 -0.000085680472 0.000028792730 31 0.000020902529 -0.000037818880 0.000020549506 32 0.000001429480 -0.000038348580 0.000051727966 33 -0.000024199488 -0.000029552959 0.000001587786 *** tstop() called on luna74.fzu.cz at Fri Apr 14 18:00:31 2023 Module time: user time = 62.95 seconds = 1.05 minutes system time = 0.57 seconds = 0.01 minutes total time = 64 seconds = 1.07 minutes Total time: user time = 16054.03 seconds = 267.57 minutes system time = 102.34 seconds = 1.71 minutes total time = 16182 seconds = 269.70 minutes ----------------------------------------- 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 -4.23744446 -0.13799744 0.04792251 6.000000 12.000000 -6.87869884 0.07455668 0.06746457 6.000000 12.000000 -6.36876119 4.72407353 0.08278877 6.000000 12.000000 -8.00039231 2.47179359 0.08400413 6.000000 12.000000 -3.79648461 4.38815045 0.04297423 1.000000 1.007825 -12.21283188 2.15599511 0.11486127 1.000000 1.007825 -12.14229462 7.22219231 0.16121546 7.000000 14.003074 -2.97777171 -2.37697698 0.09560744 7.000000 14.003074 -2.78838633 2.01640890 0.02176425 1.000000 1.007825 -7.36767003 8.86334480 0.13092432 6.000000 12.000000 -10.47087334 6.01541458 0.13535675 1.000000 1.007825 -2.42242689 5.92442907 0.01985534 1.000000 1.007825 -8.01032892 -1.65113749 0.09045793 6.000000 12.000000 -10.52751094 3.33693849 0.11174352 6.000000 12.000000 -7.97639634 6.89836159 0.11901725 1.000000 1.007825 -0.83755849 1.82795096 -0.04151622 1.000000 1.007825 -4.00206488 -3.97639879 -0.09107468 1.000000 1.007825 -1.03323660 -2.48017907 -0.04216181 6.000000 12.000000 3.78351051 -0.23498752 -0.16462279 6.000000 12.000000 6.56201664 -0.05158337 -0.17381173 6.000000 12.000000 6.65768621 -4.63528366 -0.02292600 6.000000 12.000000 7.96282299 -2.20841668 -0.09874060 6.000000 12.000000 3.97703800 -4.65072420 -0.03505680 1.000000 1.007825 2.96562097 -6.46144452 0.02016734 1.000000 1.007825 7.36326468 1.84825754 -0.23409615 8.000000 15.994915 2.49176465 1.72904401 -0.20416590 7.000000 14.003074 2.57503805 -2.59450007 -0.10412749 6.000000 12.000000 10.67106218 -2.74691206 -0.05938238 6.000000 12.000000 8.48339663 -6.52169850 0.06034710 6.000000 12.000000 10.95166978 -5.32881342 0.03802958 1.000000 1.007825 12.17033707 -1.33898649 -0.09642551 1.000000 1.007825 12.73972769 -6.34848271 0.09285741 1.000000 1.007825 8.14404825 -8.55266103 0.13178477 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.237444 -2.242359 Y(1) = -0.137997 -0.073025 Z(1) = 0.047923 0.025360 X(2) = -6.878699 -3.640051 Y(2) = 0.074557 0.039454 Z(2) = 0.067465 0.035701 X(3) = -6.368761 -3.370203 Y(3) = 4.724074 2.499872 Z(3) = 0.082789 0.043810 X(4) = -8.000392 -4.233625 Y(4) = 2.471794 1.308017 Z(4) = 0.084004 0.044453 X(5) = -3.796485 -2.009013 Y(5) = 4.388150 2.322109 Z(5) = 0.042974 0.022741 X(6) = -12.212832 -6.462752 Y(6) = 2.155995 1.140903 Z(6) = 0.114861 0.060782 X(7) = -12.142295 -6.425426 Y(7) = 7.222192 3.821820 Z(7) = 0.161215 0.085312 X(8) = -2.977772 -1.575769 Y(8) = -2.376977 -1.257842 Z(8) = 0.095607 0.050593 X(9) = -2.788386 -1.475551 Y(9) = 2.016409 1.067038 Z(9) = 0.021764 0.011517 X(10) = -7.367670 -3.898803 Y(10) = 8.863345 4.690280 Z(10) = 0.130924 0.069282 X(11) = -10.470873 -5.540948 Y(11) = 6.015415 3.183220 Z(11) = 0.135357 0.071628 X(12) = -2.422427 -1.281893 Y(12) = 5.924429 3.135073 Z(12) = 0.019855 0.010507 X(13) = -8.010329 -4.238884 Y(13) = -1.651137 -0.873744 Z(13) = 0.090458 0.047868 X(14) = -10.527511 -5.570919 Y(14) = 3.336938 1.765832 Z(14) = 0.111744 0.059132 X(15) = -7.976396 -4.220927 Y(15) = 6.898362 3.650456 Z(15) = 0.119017 0.062981 X(16) = -0.837558 -0.443217 Y(16) = 1.827951 0.967310 Z(16) = -0.041516 -0.021969 X(17) = -4.002065 -2.117802 Y(17) = -3.976399 -2.104220 Z(17) = -0.091075 -0.048195 X(18) = -1.033237 -0.546765 Y(18) = -2.480179 -1.312454 Z(18) = -0.042162 -0.022311 X(19) = 3.783511 2.002148 Y(19) = -0.234988 -0.124350 Z(19) = -0.164623 -0.087115 X(20) = 6.562017 3.472470 Y(20) = -0.051583 -0.027297 Z(20) = -0.173812 -0.091977 X(21) = 6.657686 3.523096 Y(21) = -4.635284 -2.452886 Z(21) = -0.022926 -0.012132 X(22) = 7.962823 4.213744 Y(22) = -2.208417 -1.168644 Z(22) = -0.098741 -0.052251 X(23) = 3.977038 2.104558 Y(23) = -4.650724 -2.461057 Z(23) = -0.035057 -0.018551 X(24) = 2.965621 1.569339 Y(24) = -6.461445 -3.419249 Z(24) = 0.020167 0.010672 X(25) = 7.363265 3.896472 Y(25) = 1.848258 0.978056 Z(25) = -0.234096 -0.123878 X(26) = 2.491765 1.318585 Y(26) = 1.729044 0.914971 Z(26) = -0.204166 -0.108040 X(27) = 2.575038 1.362651 Y(27) = -2.594500 -1.372950 Z(27) = -0.104127 -0.055102 X(28) = 10.671062 5.646883 Y(28) = -2.746912 -1.453603 Z(28) = -0.059382 -0.031424 X(29) = 8.483397 4.489220 Y(29) = -6.521699 -3.451134 Z(29) = 0.060347 0.031934 X(30) = 10.951670 5.795374 Y(30) = -5.328813 -2.819887 Z(30) = 0.038030 0.020124 X(31) = 12.170337 6.440265 Y(31) = -1.338986 -0.708561 Z(31) = -0.096426 -0.051026 X(32) = 12.739728 6.741574 Y(32) = -6.348483 -3.359472 Z(32) = 0.092857 0.049138 X(33) = 8.144048 4.309645 Y(33) = -8.552661 -4.525873 Z(33) = 0.131785 0.069737 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.24236 0.00178 -0.00020 -2.24256 Y(1) -0.07303 -0.00032 -0.00386 -0.07689 Z(1) 0.02536 -0.00023 -0.00053 0.02482 X(2) -3.64005 -0.00020 -0.00022 -3.64027 Y(2) 0.03945 -0.00122 -0.00191 0.03754 Z(2) 0.03570 0.00108 0.00118 0.03688 X(3) -3.37020 0.00037 0.00342 -3.36679 Y(3) 2.49987 -0.00022 -0.00236 2.49751 Z(3) 0.04381 0.00076 -0.00059 0.04322 X(4) -4.23363 0.00019 0.00163 -4.23199 Y(4) 1.30802 0.00070 -0.00087 1.30714 Z(4) 0.04445 -0.00145 0.00011 0.04457 X(5) -2.00901 -0.00031 0.00308 -2.00593 Y(5) 2.32211 0.00006 -0.00425 2.31786 Z(5) 0.02274 -0.00037 -0.00067 0.02207 X(6) -6.46275 0.00108 0.00186 -6.46090 Y(6) 1.14090 0.00037 0.00329 1.14419 Z(6) 0.06078 0.00080 0.00014 0.06093 X(7) -6.42543 -0.00004 0.00568 -6.41975 Y(7) 3.82182 -0.00035 0.00364 3.82546 Z(7) 0.08531 0.00022 -0.00731 0.07800 X(8) -1.57577 -0.00162 -0.00107 -1.57684 Y(8) -1.25784 -0.00020 -0.00430 -1.26214 Z(8) 0.05059 0.00027 -0.00224 0.04835 X(9) -1.47555 -0.00128 0.00116 -1.47439 Y(9) 1.06704 0.00010 -0.00485 1.06218 Z(9) 0.01152 0.00127 -0.00055 0.01097 X(10) -3.89880 0.00085 0.00837 -3.89044 Y(10) 4.69028 -0.00093 -0.00177 4.68851 Z(10) 0.06928 -0.00042 -0.00529 0.06400 X(11) -5.54095 -0.00046 0.00462 -5.53633 Y(11) 3.18322 0.00089 0.00190 3.18512 Z(11) 0.07163 -0.00079 -0.00401 0.06762 X(12) -1.28189 -0.00051 0.00455 -1.27734 Y(12) 3.13507 -0.00006 -0.00554 3.12953 Z(12) 0.01051 0.00049 0.00004 0.01055 X(13) -4.23888 -0.00080 -0.00207 -4.24095 Y(13) -0.87374 0.00128 -0.00048 -0.87422 Z(13) 0.04787 -0.00052 0.00075 0.04862 X(14) -5.57092 -0.00012 0.00242 -5.56850 Y(14) 1.76583 -0.00068 0.00191 1.76774 Z(14) 0.05913 0.00048 -0.00075 0.05838 X(15) -4.22093 0.00071 0.00569 -4.21524 Y(15) 3.65046 0.00012 -0.00089 3.64957 Z(15) 0.06298 -0.00117 -0.00353 0.05945 X(16) -0.44322 0.00077 0.00144 -0.44177 Y(16) 0.96731 -0.00011 -0.00558 0.96173 Z(16) -0.02197 -0.00015 0.00065 -0.02132 X(17) -2.11780 0.00041 -0.00124 -2.11904 Y(17) -2.10422 -0.00001 -0.00468 -2.10890 Z(17) -0.04819 -0.00023 0.00319 -0.04501 X(18) -0.54677 0.00038 -0.00095 -0.54772 Y(18) -1.31245 -0.00081 -0.00460 -1.31706 Z(18) -0.02231 -0.00041 -0.00109 -0.02340 X(19) 2.00215 -0.00117 -0.00244 1.99971 Y(19) -0.12435 0.00021 0.00175 -0.12260 Z(19) -0.08711 0.00077 0.00512 -0.08200 X(20) 3.47247 0.00000 -0.00244 3.47003 Y(20) -0.02730 -0.00025 0.00231 -0.02499 Z(20) -0.09198 -0.00012 0.00303 -0.08895 X(21) 3.52310 0.00083 -0.00128 3.52182 Y(21) -2.45289 -0.00037 0.00241 -2.45048 Z(21) -0.01213 0.00018 0.00073 -0.01140 X(22) 4.21374 0.00038 -0.00187 4.21187 Y(22) -1.16864 -0.00053 0.00257 -1.16608 Z(22) -0.05225 0.00053 0.00120 -0.05105 X(23) 2.10456 -0.00002 -0.00105 2.10351 Y(23) -2.46106 0.00070 0.00139 -2.45967 Z(23) -0.01855 -0.00032 -0.00083 -0.01938 X(24) 1.56934 -0.00042 -0.00035 1.56899 Y(24) -3.41925 -0.00009 0.00077 -3.41848 Z(24) 0.01067 -0.00003 -0.00304 0.00763 X(25) 3.89647 0.00103 -0.00230 3.89417 Y(25) 0.97806 0.00036 0.00237 0.98043 Z(25) -0.12388 0.00059 0.00408 -0.11980 X(26) 1.31859 0.00064 -0.00289 1.31569 Y(26) 0.91497 0.00049 0.00155 0.91652 Z(26) -0.10804 -0.00019 0.00870 -0.09934 X(27) 1.36265 0.00050 -0.00155 1.36110 Y(27) -1.37295 -0.00016 0.00120 -1.37175 Z(27) -0.05510 0.00045 0.00131 -0.05379 X(28) 5.64688 -0.00112 -0.00188 5.64500 Y(28) -1.45360 -0.00050 0.00276 -1.45084 Z(28) -0.03142 -0.00028 -0.00197 -0.03339 X(29) 4.48922 -0.00007 -0.00109 4.48813 Y(29) -3.45113 0.00051 0.00255 -3.44858 Z(29) 0.03193 -0.00033 -0.00281 0.02912 X(30) 5.79537 -0.00083 -0.00163 5.79375 Y(30) -2.81989 0.00071 0.00280 -2.81708 Z(30) 0.02012 -0.00024 -0.00419 0.01593 X(31) 6.44027 -0.00017 -0.00180 6.43847 Y(31) -0.70856 0.00031 0.00258 -0.70598 Z(31) -0.05103 -0.00017 -0.00359 -0.05462 X(32) 6.74157 -0.00001 -0.00161 6.73996 Y(32) -3.35947 0.00032 0.00270 -3.35677 Z(32) 0.04914 -0.00043 -0.00831 0.04083 X(33) 4.30964 0.00020 -0.00094 4.30871 Y(33) -4.52587 0.00024 0.00257 -4.52330 Z(33) 0.06974 -0.00001 -0.00379 0.06594 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 66 -856.99947402 -4.49e-06 2.17e-04 * 7.67e-05 o 1.64e-02 5.91e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2425573811 -0.0768863535 0.0248246103 C -3.6402682778 0.0375419895 0.0368807734 C -3.3667862957 2.4975102516 0.0432235127 C -4.2319938374 1.3071447901 0.0445673688 C -2.0059322972 2.3178607814 0.0220702712 H -6.4608970655 1.1441898696 0.0609253723 H -6.4197489100 3.8254575830 0.0780029196 N -1.5768414959 -1.2621379311 0.0483490519 N -1.4743904915 1.0621827530 0.0109685796 H -3.8904371402 4.6885093464 0.0639961454 C -5.5363317836 3.1851183229 0.0676175275 H -1.2773429410 3.1295292984 0.0105517211 H -4.2409514024 -0.8742233779 0.0486206497 C -5.5685011430 1.7677376766 0.0583804080 C -4.2152373658 3.6495674391 0.0594463544 H -0.4417723863 0.9617260647 -0.0213238609 H -2.1190369760 -2.1088976450 -0.0450071114 H -0.5477166026 -1.3170558452 -0.0233963158 C 1.9997092480 -0.1226032109 -0.0819988300 C 3.4700325171 -0.0249906677 -0.0889519853 C 3.5218157095 -2.4504790880 -0.0113972367 C 4.2118735405 -1.1660786354 -0.0510511266 C 2.1035066532 -2.4596703094 -0.0193809120 H 1.5689853939 -3.4184773168 0.0076344476 H 3.8941686200 0.9804255234 -0.1198032376 O 1.3156915197 0.9165217647 -0.0993415925 N 1.3611018266 -1.3717531926 -0.0537939404 C 5.6449990148 -1.4508437308 -0.0333898522 C 4.4881292809 -3.4485809281 0.0291199412 C 5.7937459090 -2.8170833598 0.0159320350 H 6.4384661561 -0.7059777032 -0.0546156513 H 6.7399635745 -3.3567743370 0.0408265235 H 4.3087081244 -4.5233035381 0.0659432910 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.242652527243 -0.076912665578 0.024853736411 C -3.640363423946 0.037515677496 0.036909899445 C -3.366881441860 2.497483939570 0.043252638835 C -4.232088983503 1.307118478054 0.044596494872 C -2.006027443345 2.317834469351 0.022099397314 H -6.460992211672 1.144163557593 0.060954498361 H -6.419844056139 3.825431270911 0.078032045648 N -1.576936641988 -1.262164243147 0.048378177972 N -1.474485637608 1.062156440966 0.010997705679 H -3.890532286323 4.688483034377 0.064025271454 C -5.536426929776 3.185092010818 0.067646653553 H -1.277438087096 3.129502986334 0.010580847168 H -4.241046548563 -0.874249689938 0.048649775747 C -5.568596289159 1.767711364529 0.058409534112 C -4.215332511920 3.649541127068 0.059475480477 H -0.441867532456 0.961699752616 -0.021294734789 H -2.119132122130 -2.108923957092 -0.044977985350 H -0.547811748734 -1.317082157217 -0.023367189727 C 1.999614101900 -0.122629522920 -0.081969703938 C 3.469937370978 -0.025016979768 -0.088922859189 C 3.521720563371 -2.450505400082 -0.011368110627 C 4.211778394326 -1.166104947434 -0.051022000535 C 2.103411507032 -2.459696621460 -0.019351785935 H 1.568890247769 -3.418503628839 0.007663573699 H 3.894073473847 0.980399211395 -0.119774111563 O 1.315596373588 0.916495452623 -0.099312466414 N 1.361006680447 -1.371779504621 -0.053764814268 C 5.644903868618 -1.450870042852 -0.033360726072 C 4.488034134745 -3.448607240110 0.029149067304 C 5.793650762847 -2.817109671832 0.015961161099 H 6.438371009921 -0.706004015242 -0.054586525213 H 6.739868428337 -3.356800649097 0.040855649590 H 4.308612978317 -4.523329850185 0.065972417056 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 18:00:31 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.242652527243 -0.076912665578 0.024853736411 12.000000000000 C -3.640363423946 0.037515677496 0.036909899445 12.000000000000 C -3.366881441860 2.497483939570 0.043252638835 12.000000000000 C -4.232088983503 1.307118478054 0.044596494872 12.000000000000 C -2.006027443345 2.317834469351 0.022099397314 12.000000000000 H -6.460992211672 1.144163557593 0.060954498361 1.007825032230 H -6.419844056139 3.825431270911 0.078032045648 1.007825032230 N -1.576936641988 -1.262164243147 0.048378177972 14.003074004430 N -1.474485637608 1.062156440966 0.010997705679 14.003074004430 H -3.890532286323 4.688483034377 0.064025271454 1.007825032230 C -5.536426929776 3.185092010818 0.067646653553 12.000000000000 H -1.277438087096 3.129502986334 0.010580847168 1.007825032230 H -4.241046548563 -0.874249689938 0.048649775747 1.007825032230 C -5.568596289159 1.767711364529 0.058409534112 12.000000000000 C -4.215332511920 3.649541127068 0.059475480477 12.000000000000 H -0.441867532456 0.961699752616 -0.021294734789 1.007825032230 H -2.119132122130 -2.108923957092 -0.044977985350 1.007825032230 H -0.547811748734 -1.317082157217 -0.023367189727 1.007825032230 C 1.999614101900 -0.122629522920 -0.081969703938 12.000000000000 C 3.469937370978 -0.025016979768 -0.088922859189 12.000000000000 C 3.521720563371 -2.450505400082 -0.011368110627 12.000000000000 C 4.211778394326 -1.166104947434 -0.051022000535 12.000000000000 C 2.103411507032 -2.459696621460 -0.019351785935 12.000000000000 H 1.568890247769 -3.418503628839 0.007663573699 1.007825032230 H 3.894073473847 0.980399211395 -0.119774111563 1.007825032230 O 1.315596373588 0.916495452623 -0.099312466414 15.994914619570 N 1.361006680447 -1.371779504621 -0.053764814268 14.003074004430 C 5.644903868618 -1.450870042852 -0.033360726072 12.000000000000 C 4.488034134745 -3.448607240110 0.029149067304 12.000000000000 C 5.793650762847 -2.817109671832 0.015961161099 12.000000000000 H 6.438371009921 -0.706004015242 -0.054586525213 1.007825032230 H 6.739868428337 -3.356800649097 0.040855649590 1.007825032230 H 4.308612978317 -4.523329850185 0.065972417056 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04860 B = 0.00391 C = 0.00362 [cm^-1] Rotational constants: A = 1456.93354 B = 117.27882 C = 108.55806 [MHz] Nuclear repulsion = 1324.511367006971568 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682298 Total Blocks = 4993 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.030 GiB; user supplied 45.818 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46917 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3373 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.077 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1844477497E-04. Reciprocal condition number of the overlap matrix is 6.9725890412E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00008085447917 -8.57000e+02 3.48082e-05 @DF-RKS iter 1: -856.99947704436272 6.03810e-04 5.41211e-06 DIIS @DF-RKS iter 2: -856.99928393592324 1.93108e-04 3.67142e-05 DIIS @DF-RKS iter 3: -856.99944389836946 -1.59962e-04 1.60815e-05 DIIS @DF-RKS iter 4: -856.99947912976756 -3.52314e-05 2.35611e-06 DIIS @DF-RKS iter 5: -856.99947943571669 -3.05949e-07 1.26385e-06 DIIS @DF-RKS iter 6: -856.99947957061886 -1.34902e-07 5.80610e-07 DIIS @DF-RKS iter 7: -856.99947960173040 -3.11115e-08 2.52079e-07 DIIS @DF-RKS iter 8: -856.99947960954671 -7.81631e-09 3.86947e-08 DIIS @DF-RKS iter 9: -856.99947960968052 -1.33809e-10 1.61809e-08 DIIS @DF-RKS iter 10: -856.99947960970405 -2.35332e-11 5.81666e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000212379 ; deviation = 2.124e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135603 2A -14.379133 3A -14.343080 4A -14.336859 5A -10.297153 6A -10.274979 7A -10.255235 8A -10.235798 9A -10.221751 10A -10.218443 11A -10.217739 12A -10.209546 13A -10.208422 14A -10.201566 15A -10.186631 16A -10.184559 17A -10.176949 18A -10.170248 19A -10.164446 20A -10.159171 21A -1.047351 22A -0.992087 23A -0.938670 24A -0.904922 25A -0.883040 26A -0.850399 27A -0.787851 28A -0.767602 29A -0.748960 30A -0.739229 31A -0.693375 32A -0.680073 33A -0.644293 34A -0.635586 35A -0.604606 36A -0.590110 37A -0.571139 38A -0.564218 39A -0.541676 40A -0.537472 41A -0.513694 42A -0.498919 43A -0.493067 44A -0.479055 45A -0.473797 46A -0.455428 47A -0.448072 48A -0.439692 49A -0.437357 50A -0.432730 51A -0.431314 52A -0.406713 53A -0.401711 54A -0.386769 55A -0.384499 56A -0.369803 57A -0.367115 58A -0.361662 59A -0.351944 60A -0.334238 61A -0.331271 62A -0.319753 63A -0.297291 64A -0.278926 65A -0.268939 66A -0.249983 67A -0.237438 68A -0.214994 69A -0.153544 Virtual: 70A -0.139454 71A -0.035641 72A -0.026054 73A 0.025124 74A 0.031914 75A 0.055758 76A 0.059641 77A 0.070485 78A 0.079920 79A 0.087186 80A 0.088991 81A 0.097961 82A 0.101046 83A 0.107490 84A 0.117614 85A 0.118925 86A 0.135599 87A 0.145333 88A 0.150794 89A 0.161624 90A 0.167292 91A 0.168840 92A 0.197201 93A 0.203805 94A 0.222191 95A 0.235997 96A 0.248771 97A 0.253210 98A 0.268895 99A 0.282064 100A 0.286561 101A 0.297846 102A 0.306924 103A 0.318536 104A 0.323637 105A 0.347439 106A 0.371628 107A 0.380936 108A 0.386772 109A 0.393090 110A 0.402862 111A 0.413344 112A 0.415594 113A 0.424402 114A 0.431716 115A 0.441937 116A 0.453663 117A 0.460737 118A 0.471473 119A 0.473397 120A 0.477502 121A 0.483268 122A 0.483546 123A 0.489505 124A 0.494750 125A 0.500572 126A 0.504741 127A 0.510209 128A 0.510506 129A 0.512667 130A 0.520327 131A 0.522988 132A 0.539836 133A 0.540211 134A 0.547923 135A 0.551863 136A 0.563337 137A 0.564708 138A 0.583349 139A 0.587528 140A 0.596585 141A 0.597612 142A 0.606610 143A 0.614230 144A 0.618679 145A 0.619474 146A 0.630537 147A 0.643909 148A 0.652295 149A 0.662480 150A 0.677434 151A 0.681998 152A 0.683867 153A 0.694210 154A 0.698680 155A 0.702545 156A 0.704215 157A 0.717659 158A 0.721094 159A 0.725504 160A 0.735544 161A 0.758623 162A 0.771260 163A 0.802864 164A 0.812231 165A 0.814565 166A 0.831592 167A 0.836420 168A 0.848696 169A 0.857599 170A 0.866922 171A 0.876938 172A 0.886127 173A 0.891240 174A 0.898985 175A 0.913262 176A 0.920012 177A 0.922431 178A 0.926530 179A 0.942323 180A 0.956955 181A 0.962818 182A 0.965140 183A 0.989928 184A 0.993639 185A 1.002239 186A 1.009681 187A 1.015839 188A 1.019708 189A 1.030387 190A 1.034808 191A 1.039815 192A 1.040500 193A 1.048052 194A 1.053270 195A 1.060269 196A 1.064786 197A 1.083731 198A 1.100186 199A 1.112774 200A 1.118631 201A 1.129590 202A 1.150815 203A 1.157616 204A 1.174896 205A 1.183623 206A 1.185536 207A 1.191941 208A 1.199426 209A 1.228858 210A 1.242785 211A 1.244005 212A 1.291712 213A 1.301336 214A 1.314290 215A 1.323492 216A 1.347079 217A 1.365675 218A 1.383840 219A 1.392541 220A 1.405845 221A 1.417025 222A 1.423903 223A 1.437575 224A 1.443642 225A 1.453417 226A 1.471201 227A 1.475493 228A 1.495651 229A 1.499550 230A 1.509654 231A 1.514531 232A 1.524655 233A 1.528530 234A 1.540159 235A 1.545791 236A 1.555649 237A 1.559649 238A 1.560547 239A 1.575467 240A 1.591370 241A 1.597963 242A 1.612293 243A 1.615225 244A 1.621223 245A 1.628322 246A 1.634557 247A 1.638742 248A 1.662863 249A 1.673058 250A 1.678208 251A 1.683384 252A 1.685990 253A 1.687248 254A 1.693315 255A 1.696946 256A 1.704677 257A 1.735340 258A 1.739064 259A 1.745838 260A 1.746572 261A 1.778167 262A 1.782688 263A 1.782758 264A 1.795630 265A 1.801578 266A 1.805185 267A 1.817874 268A 1.819994 269A 1.829383 270A 1.851559 271A 1.869779 272A 1.871953 273A 1.879083 274A 1.884752 275A 1.902426 276A 1.905795 277A 1.934645 278A 1.937380 279A 1.962959 280A 1.983094 281A 2.010634 282A 2.026364 283A 2.037487 284A 2.046794 285A 2.057501 286A 2.060507 287A 2.070447 288A 2.081959 289A 2.093919 290A 2.108308 291A 2.119575 292A 2.135449 293A 2.141786 294A 2.149967 295A 2.164040 296A 2.171356 297A 2.180551 298A 2.196489 299A 2.208012 300A 2.224813 301A 2.242038 302A 2.251254 303A 2.256201 304A 2.270088 305A 2.286576 306A 2.315107 307A 2.372494 308A 2.382682 309A 2.397996 310A 2.423534 311A 2.436513 312A 2.442394 313A 2.456355 314A 2.460407 315A 2.466563 316A 2.480243 317A 2.495393 318A 2.502940 319A 2.506616 320A 2.532331 321A 2.545136 322A 2.592007 323A 2.611548 324A 2.623880 325A 2.659323 326A 2.687626 327A 2.705260 328A 2.713033 329A 2.766026 330A 2.806692 331A 2.808195 332A 2.819266 333A 2.879685 334A 2.934325 335A 2.962963 336A 3.003338 337A 3.018237 338A 3.040848 339A 3.215750 340A 3.261458 341A 3.300197 342A 3.346484 343A 3.391446 344A 3.507916 345A 3.558303 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99947960970405 => Energetics <= Nuclear Repulsion Energy = 1324.5113670069715681 One-Electron Energy = -3790.3881227879555809 Two-Electron Energy = 1706.8082274059665906 DFT Exchange-Correlation Energy = -97.9309512346865603 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994796097041672 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 : 3.7698310 -2.2844894 1.4853415 Dipole Y : -0.0762817 -1.4677461 -1.5440279 Dipole Z : -0.1506764 0.1051908 -0.0454857 Magnitude : 2.1429724 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 18:03:05 2023 Module time: user time = 153.26 seconds = 2.55 minutes system time = 0.78 seconds = 0.01 minutes total time = 154 seconds = 2.57 minutes Total time: user time = 16207.57 seconds = 270.13 minutes system time = 103.12 seconds = 1.72 minutes total time = 16336 seconds = 272.27 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 18:03:05 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.242652527243 -0.076912665578 0.024853736411 12.000000000000 C -3.640363423946 0.037515677496 0.036909899445 12.000000000000 C -3.366881441860 2.497483939570 0.043252638835 12.000000000000 C -4.232088983503 1.307118478054 0.044596494872 12.000000000000 C -2.006027443345 2.317834469351 0.022099397314 12.000000000000 H -6.460992211672 1.144163557593 0.060954498361 1.007825032230 H -6.419844056139 3.825431270911 0.078032045648 1.007825032230 N -1.576936641988 -1.262164243147 0.048378177972 14.003074004430 N -1.474485637608 1.062156440966 0.010997705679 14.003074004430 H -3.890532286323 4.688483034377 0.064025271454 1.007825032230 C -5.536426929776 3.185092010818 0.067646653553 12.000000000000 H -1.277438087096 3.129502986334 0.010580847168 1.007825032230 H -4.241046548563 -0.874249689938 0.048649775747 1.007825032230 C -5.568596289159 1.767711364529 0.058409534112 12.000000000000 C -4.215332511920 3.649541127068 0.059475480477 12.000000000000 H -0.441867532456 0.961699752616 -0.021294734789 1.007825032230 H -2.119132122130 -2.108923957092 -0.044977985350 1.007825032230 H -0.547811748734 -1.317082157217 -0.023367189727 1.007825032230 C 1.999614101900 -0.122629522920 -0.081969703938 12.000000000000 C 3.469937370978 -0.025016979768 -0.088922859189 12.000000000000 C 3.521720563371 -2.450505400082 -0.011368110627 12.000000000000 C 4.211778394326 -1.166104947434 -0.051022000535 12.000000000000 C 2.103411507032 -2.459696621460 -0.019351785935 12.000000000000 H 1.568890247769 -3.418503628839 0.007663573699 1.007825032230 H 3.894073473847 0.980399211395 -0.119774111563 1.007825032230 O 1.315596373588 0.916495452623 -0.099312466414 15.994914619570 N 1.361006680447 -1.371779504621 -0.053764814268 14.003074004430 C 5.644903868618 -1.450870042852 -0.033360726072 12.000000000000 C 4.488034134745 -3.448607240110 0.029149067304 12.000000000000 C 5.793650762847 -2.817109671832 0.015961161099 12.000000000000 H 6.438371009921 -0.706004015242 -0.054586525213 1.007825032230 H 6.739868428337 -3.356800649097 0.040855649590 1.007825032230 H 4.308612978317 -4.523329850185 0.065972417056 1.007825032230 Nuclear repulsion = 1324.511367006971568 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682298 Total Blocks = 4993 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000109201027 0.000039759359 -0.000096177770 2 0.000032396117 -0.000038084143 -0.000008486466 3 -0.000056605768 -0.000010808009 0.000078726070 4 -0.000091741479 -0.000125196297 0.000035215312 5 -0.000025102686 0.000030926587 -0.000031754930 6 0.000093041854 0.000055749813 -0.000070641303 7 -0.000070970199 0.000109939002 -0.000081551113 8 0.000170066336 0.000003764669 0.000000033898 9 0.000111777819 0.000000916454 -0.000108719446 10 -0.000064790039 0.000052664495 0.000058628841 11 -0.000007236747 -0.000038344009 0.000073375053 12 0.000089655576 -0.000018077550 -0.000014849083 13 0.000101131076 -0.000010281097 0.000038150049 14 -0.000090964089 0.000085040932 0.000024313505 15 -0.000032481267 -0.000094374397 0.000093063869 16 -0.000039708788 0.000001593650 -0.000037832343 17 0.000049384312 0.000013672216 0.000041027793 18 -0.000040619174 0.000044689438 0.000001690204 19 -0.000061263461 0.000140428059 0.000093402961 20 -0.000032778013 -0.000039175716 -0.000110256922 21 -0.000000126751 0.000115070021 0.000185031104 22 0.000003781179 0.000033950558 -0.000058367334 23 0.000044349033 -0.000118038040 -0.000177107157 24 0.000037981235 -0.000090177606 0.000055093561 25 -0.000054248945 -0.000015188692 -0.000052688555 26 -0.000129379405 -0.000061373356 0.000031794909 27 0.000045233442 -0.000014644280 -0.000079204605 28 0.000076517145 -0.000063050798 0.000053722571 29 0.000059681533 0.000012894635 -0.000056682053 30 -0.000083735302 0.000037735534 0.000111547541 31 0.000025543622 -0.000074133259 -0.000016853773 32 -0.000040506078 -0.000056294549 -0.000010119309 33 -0.000026328712 0.000022443949 0.000035668650 *** tstop() called on luna74.fzu.cz at Fri Apr 14 18:04:10 2023 Module time: user time = 63.46 seconds = 1.06 minutes system time = 0.59 seconds = 0.01 minutes total time = 65 seconds = 1.08 minutes Total time: user time = 16271.04 seconds = 271.18 minutes system time = 103.71 seconds = 1.73 minutes total time = 16401 seconds = 273.35 minutes ----------------------------------------- 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 -4.23799907 -0.14534387 0.04696676 6.000000 12.000000 -6.87928987 0.07089436 0.06974960 6.000000 12.000000 -6.36248382 4.71956065 0.08173564 6.000000 12.000000 -7.99748912 2.47009594 0.08427516 6.000000 12.000000 -3.79084247 4.38007235 0.04176181 1.000000 1.007825 -12.20950578 2.16215577 0.11518731 1.000000 1.007825 -12.13174703 7.22901741 0.14745920 7.000000 14.003074 -2.97997837 -2.38514474 0.09142151 7.000000 14.003074 -2.78637403 2.00718478 0.02078265 1.000000 1.007825 -7.35204050 8.85994888 0.12099023 6.000000 12.000000 -10.46233061 6.01895158 0.12783365 1.000000 1.007825 -2.41400813 5.91390355 0.01999490 1.000000 1.007825 -8.01441646 -1.65209248 0.09193475 6.000000 12.000000 -10.52312189 3.34049035 0.11037802 6.000000 12.000000 -7.96582398 6.89663321 0.11239237 1.000000 1.007825 -0.83500862 1.81734915 -0.04024122 1.000000 1.007825 -4.00457933 -3.98528870 -0.08499607 1.000000 1.007825 -1.03521417 -2.48892456 -0.04415759 6.000000 12.000000 3.77872301 -0.23173621 -0.15490029 6.000000 12.000000 6.55723130 -0.04727524 -0.16803985 6.000000 12.000000 6.65508736 -4.63078408 -0.02148262 6.000000 12.000000 7.95910767 -2.20361898 -0.09641761 6.000000 12.000000 3.97487168 -4.64815297 -0.03656958 1.000000 1.007825 2.96477289 -6.46003562 0.01448206 1.000000 1.007825 7.35873238 1.85268600 -0.22634027 8.000000 15.994915 2.48611684 1.73192540 -0.18767336 7.000000 14.003074 2.57192988 -2.59228757 -0.10160077 6.000000 12.000000 10.66732232 -2.74174702 -0.06304264 6.000000 12.000000 8.48115536 -6.51692320 0.05508375 6.000000 12.000000 10.94841321 -5.32356575 0.03016222 1.000000 1.007825 12.16675790 -1.33415423 -0.10315358 1.000000 1.007825 12.73650545 -6.34343388 0.07720599 1.000000 1.007825 8.14209851 -8.54785459 0.12466980 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.237999 -2.242653 Y(1) = -0.145344 -0.076913 Z(1) = 0.046967 0.024854 X(2) = -6.879290 -3.640363 Y(2) = 0.070894 0.037516 Z(2) = 0.069750 0.036910 X(3) = -6.362484 -3.366881 Y(3) = 4.719561 2.497484 Z(3) = 0.081736 0.043253 X(4) = -7.997489 -4.232089 Y(4) = 2.470096 1.307118 Z(4) = 0.084275 0.044596 X(5) = -3.790842 -2.006027 Y(5) = 4.380072 2.317834 Z(5) = 0.041762 0.022099 X(6) = -12.209506 -6.460992 Y(6) = 2.162156 1.144164 Z(6) = 0.115187 0.060954 X(7) = -12.131747 -6.419844 Y(7) = 7.229017 3.825431 Z(7) = 0.147459 0.078032 X(8) = -2.979978 -1.576937 Y(8) = -2.385145 -1.262164 Z(8) = 0.091422 0.048378 X(9) = -2.786374 -1.474486 Y(9) = 2.007185 1.062156 Z(9) = 0.020783 0.010998 X(10) = -7.352041 -3.890532 Y(10) = 8.859949 4.688483 Z(10) = 0.120990 0.064025 X(11) = -10.462331 -5.536427 Y(11) = 6.018952 3.185092 Z(11) = 0.127834 0.067647 X(12) = -2.414008 -1.277438 Y(12) = 5.913904 3.129503 Z(12) = 0.019995 0.010581 X(13) = -8.014416 -4.241047 Y(13) = -1.652092 -0.874250 Z(13) = 0.091935 0.048650 X(14) = -10.523122 -5.568596 Y(14) = 3.340490 1.767711 Z(14) = 0.110378 0.058410 X(15) = -7.965824 -4.215333 Y(15) = 6.896633 3.649541 Z(15) = 0.112392 0.059475 X(16) = -0.835009 -0.441868 Y(16) = 1.817349 0.961700 Z(16) = -0.040241 -0.021295 X(17) = -4.004579 -2.119132 Y(17) = -3.985289 -2.108924 Z(17) = -0.084996 -0.044978 X(18) = -1.035214 -0.547812 Y(18) = -2.488925 -1.317082 Z(18) = -0.044158 -0.023367 X(19) = 3.778723 1.999614 Y(19) = -0.231736 -0.122630 Z(19) = -0.154900 -0.081970 X(20) = 6.557231 3.469937 Y(20) = -0.047275 -0.025017 Z(20) = -0.168040 -0.088923 X(21) = 6.655087 3.521721 Y(21) = -4.630784 -2.450505 Z(21) = -0.021483 -0.011368 X(22) = 7.959108 4.211778 Y(22) = -2.203619 -1.166105 Z(22) = -0.096418 -0.051022 X(23) = 3.974872 2.103412 Y(23) = -4.648153 -2.459697 Z(23) = -0.036570 -0.019352 X(24) = 2.964773 1.568890 Y(24) = -6.460036 -3.418504 Z(24) = 0.014482 0.007664 X(25) = 7.358732 3.894073 Y(25) = 1.852686 0.980399 Z(25) = -0.226340 -0.119774 X(26) = 2.486117 1.315596 Y(26) = 1.731925 0.916495 Z(26) = -0.187673 -0.099312 X(27) = 2.571930 1.361007 Y(27) = -2.592288 -1.371780 Z(27) = -0.101601 -0.053765 X(28) = 10.667322 5.644904 Y(28) = -2.741747 -1.450870 Z(28) = -0.063043 -0.033361 X(29) = 8.481155 4.488034 Y(29) = -6.516923 -3.448607 Z(29) = 0.055084 0.029149 X(30) = 10.948413 5.793651 Y(30) = -5.323566 -2.817110 Z(30) = 0.030162 0.015961 X(31) = 12.166758 6.438371 Y(31) = -1.334154 -0.706004 Z(31) = -0.103154 -0.054587 X(32) = 12.736505 6.739868 Y(32) = -6.343434 -3.356801 Z(32) = 0.077206 0.040856 X(33) = 8.142099 4.308613 Y(33) = -8.547855 -4.523330 Z(33) = 0.124670 0.065972 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.24265 0.00090 -0.00074 -2.24340 Y(1) -0.07691 -0.00033 -0.00238 -0.07929 Z(1) 0.02485 0.00079 0.00032 0.02517 X(2) -3.64036 -0.00027 -0.00073 -3.64109 Y(2) 0.03752 0.00031 -0.00066 0.03685 Z(2) 0.03691 0.00007 0.00053 0.03744 X(3) -3.36688 0.00047 0.00201 -3.36487 Y(3) 2.49748 0.00009 -0.00089 2.49660 Z(3) 0.04325 -0.00065 -0.00117 0.04209 X(4) -4.23209 0.00076 0.00089 -4.23120 Y(4) 1.30712 0.00103 0.00019 1.30731 Z(4) 0.04460 -0.00029 -0.00007 0.04452 X(5) -2.00603 0.00021 0.00165 -2.00438 Y(5) 2.31783 -0.00025 -0.00262 2.31522 Z(5) 0.02210 0.00026 -0.00023 0.02187 X(6) -6.46099 -0.00077 0.00025 -6.46074 Y(6) 1.14416 -0.00046 0.00265 1.14681 Z(6) 0.06095 0.00058 0.00041 0.06137 X(7) -6.41984 0.00058 0.00370 -6.41614 Y(7) 3.82543 -0.00091 0.00239 3.82782 Z(7) 0.07803 0.00067 -0.00389 0.07414 X(8) -1.57694 -0.00140 -0.00158 -1.57852 Y(8) -1.26216 -0.00003 -0.00283 -1.26499 Z(8) 0.04838 -0.00000 -0.00119 0.04719 X(9) -1.47449 -0.00092 0.00023 -1.47425 Y(9) 1.06216 -0.00001 -0.00309 1.05907 Z(9) 0.01100 0.00090 0.00009 0.01109 X(10) -3.89053 0.00053 0.00556 -3.88498 Y(10) 4.68848 -0.00043 -0.00060 4.68789 Z(10) 0.06403 -0.00048 -0.00340 0.06062 X(11) -5.53643 0.00006 0.00294 -5.53349 Y(11) 3.18509 0.00032 0.00156 3.18665 Z(11) 0.06765 -0.00060 -0.00284 0.06481 X(12) -1.27744 -0.00074 0.00222 -1.27522 Y(12) 3.12950 0.00015 -0.00327 3.12623 Z(12) 0.01058 0.00012 0.00001 0.01060 X(13) -4.24105 -0.00083 -0.00248 -4.24353 Y(13) -0.87425 0.00008 0.00046 -0.87379 Z(13) 0.04865 -0.00031 0.00008 0.04873 X(14) -5.56860 0.00075 0.00132 -5.56727 Y(14) 1.76771 -0.00070 0.00146 1.76917 Z(14) 0.05841 -0.00020 -0.00091 0.05750 X(15) -4.21533 0.00027 0.00349 -4.21184 Y(15) 3.64954 0.00078 0.00011 3.64966 Z(15) 0.05948 -0.00077 -0.00272 0.05675 X(16) -0.44187 0.00033 0.00038 -0.44149 Y(16) 0.96170 -0.00001 -0.00360 0.95810 Z(16) -0.02129 0.00031 0.00058 -0.02072 X(17) -2.11913 -0.00041 -0.00203 -2.12117 Y(17) -2.10892 -0.00011 -0.00297 -2.11189 Z(17) -0.04498 -0.00034 0.00257 -0.04241 X(18) -0.54781 0.00033 -0.00147 -0.54928 Y(18) -1.31708 -0.00037 -0.00334 -1.32042 Z(18) -0.02337 -0.00001 -0.00064 -0.02401 X(19) 1.99961 0.00050 -0.00134 1.99827 Y(19) -0.12263 -0.00116 0.00010 -0.12253 Z(19) -0.08197 -0.00077 0.00269 -0.07928 X(20) 3.46994 0.00027 -0.00137 3.46857 Y(20) -0.02502 0.00032 0.00117 -0.02384 Z(20) -0.08892 0.00091 0.00289 -0.08603 X(21) 3.52172 0.00000 -0.00026 3.52146 Y(21) -2.45051 -0.00095 0.00090 -2.44960 Z(21) -0.01137 -0.00152 -0.00064 -0.01201 X(22) 4.21178 -0.00003 -0.00095 4.21083 Y(22) -1.16610 -0.00028 0.00140 -1.16470 Z(22) -0.05102 0.00048 0.00105 -0.04997 X(23) 2.10341 -0.00037 -0.00034 2.10307 Y(23) -2.45970 0.00097 0.00052 -2.45917 Z(23) -0.01935 0.00146 0.00074 -0.01861 X(24) 1.56889 -0.00031 0.00028 1.56917 Y(24) -3.41850 0.00074 0.00030 -3.41821 Z(24) 0.00766 -0.00045 -0.00198 0.00569 X(25) 3.89407 0.00045 -0.00143 3.89264 Y(25) 0.98040 0.00013 0.00135 0.98175 Z(25) -0.11977 0.00043 0.00310 -0.11667 X(26) 1.31560 0.00107 -0.00118 1.31442 Y(26) 0.91650 0.00051 0.00022 0.91672 Z(26) -0.09931 -0.00026 0.00529 -0.09402 X(27) 1.36101 -0.00037 -0.00116 1.35985 Y(27) -1.37178 0.00012 0.00001 -1.37177 Z(27) -0.05376 0.00065 0.00171 -0.05205 X(28) 5.64490 -0.00063 -0.00091 5.64400 Y(28) -1.45087 0.00052 0.00214 -1.44873 Z(28) -0.03336 -0.00044 -0.00146 -0.03482 X(29) 4.48803 -0.00049 0.00019 4.48822 Y(29) -3.44861 -0.00011 0.00131 -3.44729 Z(29) 0.02915 0.00047 -0.00173 0.02742 X(30) 5.79365 0.00069 -0.00009 5.79356 Y(30) -2.81711 -0.00031 0.00208 -2.81503 Z(30) 0.01596 -0.00092 -0.00346 0.01250 X(31) 6.43837 -0.00021 -0.00121 6.43716 Y(31) -0.70600 0.00061 0.00260 -0.70340 Z(31) -0.05459 0.00014 -0.00191 -0.05649 X(32) 6.73987 0.00033 0.00032 6.74019 Y(32) -3.35680 0.00046 0.00260 -3.35421 Z(32) 0.04086 0.00008 -0.00524 0.03561 X(33) 4.30861 0.00022 0.00092 4.30953 Y(33) -4.52333 -0.00018 0.00105 -4.52228 Z(33) 0.06597 -0.00029 -0.00305 0.06292 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 67 -856.99947961 -5.59e-06 1.85e-04 * 7.03e-05 o 1.05e-02 3.83e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2433972618 -0.0792879819 0.0251696171 C -3.6410943177 0.0368508812 0.0374441904 C -3.3648681536 2.4965973808 0.0420868809 C -4.2312015590 1.3073062278 0.0445232853 C -2.0043794635 2.3152182356 0.0218683331 H -6.4607416896 1.1468144288 0.0613664876 H -6.4161400743 3.8278222376 0.0741371432 N -1.5785163322 -1.2649932962 0.0471854202 N -1.4742534790 1.0590690904 0.0110919375 H -3.8849763792 4.6878859684 0.0606219139 C -5.5334915982 3.1866495265 0.0648067839 H -1.2752227857 3.1262328742 0.0105958315 H -4.2435267545 -0.8737880286 0.0487327086 C -5.5672741785 1.7691669536 0.0574967980 C -4.2118402287 3.6496556497 0.0567513077 H -0.4414911888 0.9581014480 -0.0207174662 H -2.1211656769 -2.1118921987 -0.0424113884 H -0.5492808231 -1.3204213924 -0.0240067971 C 1.9982746381 -0.1225254945 -0.0792759643 C 3.4685655073 -0.0238441736 -0.0860315692 C 3.5214576101 -2.4496032033 -0.0120119195 C 4.2108307361 -1.1647029148 -0.0499734354 C 2.1030749550 -2.4591720817 -0.0186078709 H 1.5691663878 -3.4182073983 0.0056866562 H 3.8926394297 0.9817498294 -0.1166695935 O 1.3144184921 0.9167181340 -0.0940212562 N 1.3598505398 -1.3717655890 -0.0520544631 C 5.6439979778 -1.4487288669 -0.0348201243 C 4.4882214558 -3.4472944428 0.0274173086 C 5.7935617579 -2.8150303358 0.0124977753 H 6.4371601547 -0.7034004749 -0.0564937356 H 6.7401905702 -3.3542050215 0.0356144631 H 4.3095321990 -4.5222815914 0.0629208533 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.243474083949 -0.079278355740 0.025186609689 C -3.641171139869 0.036860507392 0.037461182946 C -3.364944975701 2.496607006952 0.042103873513 C -4.231278381089 1.307315853945 0.044540277835 C -2.004456285594 2.315227861781 0.021885325692 H -6.460818511765 1.146824054983 0.061383480122 H -6.416216896403 3.827831863788 0.074154135749 N -1.578593154311 -1.264983670006 0.047202412790 N -1.474330301105 1.059078716591 0.011108930059 H -3.885053201321 4.687895594585 0.060638906427 C -5.533568420282 3.186659152738 0.064823776495 H -1.275299607833 3.126242500357 0.010612824034 H -4.243603576669 -0.873778402394 0.048749701188 C -5.567351000594 1.769176579777 0.057513790556 C -4.211917050819 3.649665275893 0.056768300274 H -0.441568010942 0.958111074181 -0.020700473633 H -2.121242499041 -2.111882572528 -0.042394395842 H -0.549357645208 -1.320411766227 -0.023989804546 C 1.998197815944 -0.122515868303 -0.079258971749 C 3.468488685149 -0.023834547385 -0.086014576600 C 3.521380787923 -2.449593577086 -0.011994926889 C 4.210753913923 -1.164693288593 -0.049956442866 C 2.102998132875 -2.459162455468 -0.018590878301 H 1.569089565693 -3.418197772114 0.005703648759 H 3.892562607570 0.981759455562 -0.116652600924 O 1.314341669974 0.916727760167 -0.094004263630 N 1.359773717647 -1.371755962820 -0.052037470494 C 5.643921155697 -1.448719240741 -0.034803131754 C 4.488144633700 -3.447284816599 0.027434301152 C 5.793484935725 -2.815020709586 0.012514767885 H 6.437083332545 -0.703390848758 -0.056476743063 H 6.740113748094 -3.354195395351 0.035631455621 H 4.309455376887 -4.522271965163 0.062937845914 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 18:04:10 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.243474083949 -0.079278355740 0.025186609689 12.000000000000 C -3.641171139869 0.036860507392 0.037461182946 12.000000000000 C -3.364944975701 2.496607006952 0.042103873513 12.000000000000 C -4.231278381089 1.307315853945 0.044540277835 12.000000000000 C -2.004456285594 2.315227861781 0.021885325692 12.000000000000 H -6.460818511765 1.146824054983 0.061383480122 1.007825032230 H -6.416216896403 3.827831863788 0.074154135749 1.007825032230 N -1.578593154311 -1.264983670006 0.047202412790 14.003074004430 N -1.474330301105 1.059078716591 0.011108930059 14.003074004430 H -3.885053201321 4.687895594585 0.060638906427 1.007825032230 C -5.533568420282 3.186659152738 0.064823776495 12.000000000000 H -1.275299607833 3.126242500357 0.010612824034 1.007825032230 H -4.243603576669 -0.873778402394 0.048749701188 1.007825032230 C -5.567351000594 1.769176579777 0.057513790556 12.000000000000 C -4.211917050819 3.649665275893 0.056768300274 12.000000000000 H -0.441568010942 0.958111074181 -0.020700473633 1.007825032230 H -2.121242499041 -2.111882572528 -0.042394395842 1.007825032230 H -0.549357645208 -1.320411766227 -0.023989804546 1.007825032230 C 1.998197815944 -0.122515868303 -0.079258971749 12.000000000000 C 3.468488685149 -0.023834547385 -0.086014576600 12.000000000000 C 3.521380787923 -2.449593577086 -0.011994926889 12.000000000000 C 4.210753913923 -1.164693288593 -0.049956442866 12.000000000000 C 2.102998132875 -2.459162455468 -0.018590878301 12.000000000000 H 1.569089565693 -3.418197772114 0.005703648759 1.007825032230 H 3.892562607570 0.981759455562 -0.116652600924 1.007825032230 O 1.314341669974 0.916727760167 -0.094004263630 15.994914619570 N 1.359773717647 -1.371755962820 -0.052037470494 14.003074004430 C 5.643921155697 -1.448719240741 -0.034803131754 12.000000000000 C 4.488144633700 -3.447284816599 0.027434301152 12.000000000000 C 5.793484935725 -2.815020709586 0.012514767885 12.000000000000 H 6.437083332545 -0.703390848758 -0.056476743063 1.007825032230 H 6.740113748094 -3.354195395351 0.035631455621 1.007825032230 H 4.309455376887 -4.522271965163 0.062937845914 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04857 B = 0.00391 C = 0.00362 [cm^-1] Rotational constants: A = 1456.01126 B = 117.34543 C = 108.60827 [MHz] Nuclear repulsion = 1324.627044905437060 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682295 Total Blocks = 5001 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.030 GiB; user supplied 45.817 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46916 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3272 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.077 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1852220042E-04. Reciprocal condition number of the overlap matrix is 6.9735989085E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99935352989530 -8.56999e+02 2.35246e-05 @DF-RKS iter 1: -856.99947949887655 -1.25969e-04 5.00750e-06 DIIS @DF-RKS iter 2: -856.99909036748272 3.89131e-04 5.14757e-05 DIIS @DF-RKS iter 3: -856.99947701874885 -3.86651e-04 6.75414e-06 DIIS @DF-RKS iter 4: -856.99948224393233 -5.22518e-06 1.29580e-06 DIIS @DF-RKS iter 5: -856.99948234226883 -9.83365e-08 6.39747e-07 DIIS @DF-RKS iter 6: -856.99948235539432 -1.31255e-08 3.93584e-07 DIIS @DF-RKS iter 7: -856.99948237360388 -1.82096e-08 1.22769e-07 DIIS @DF-RKS iter 8: -856.99948237527087 -1.66699e-09 2.20529e-08 DIIS @DF-RKS iter 9: -856.99948237530418 -3.33102e-11 1.30241e-08 DIIS @DF-RKS iter 10: -856.99948237531225 -8.07177e-12 5.94115e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000212941 ; deviation = 2.129e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135604 2A -14.379040 3A -14.343148 4A -14.336926 5A -10.297162 6A -10.275016 7A -10.255236 8A -10.235724 9A -10.221760 10A -10.218430 11A -10.217712 12A -10.209546 13A -10.208400 14A -10.201579 15A -10.186637 16A -10.184533 17A -10.176866 18A -10.170241 19A -10.164439 20A -10.159194 21A -1.047413 22A -0.992074 23A -0.938701 24A -0.904924 25A -0.883032 26A -0.850395 27A -0.787834 28A -0.767580 29A -0.748945 30A -0.739218 31A -0.693352 32A -0.680077 33A -0.644290 34A -0.635557 35A -0.604601 36A -0.590103 37A -0.571146 38A -0.564191 39A -0.541659 40A -0.537506 41A -0.513710 42A -0.498899 43A -0.493064 44A -0.479059 45A -0.473811 46A -0.455420 47A -0.448071 48A -0.439715 49A -0.437351 50A -0.432693 51A -0.431323 52A -0.406667 53A -0.401679 54A -0.386761 55A -0.384473 56A -0.369806 57A -0.367097 58A -0.361647 59A -0.351956 60A -0.334260 61A -0.331269 62A -0.319724 63A -0.297390 64A -0.278908 65A -0.268963 66A -0.249974 67A -0.237440 68A -0.214964 69A -0.153533 Virtual: 70A -0.139445 71A -0.035654 72A -0.026008 73A 0.025121 74A 0.031959 75A 0.055730 76A 0.059642 77A 0.070484 78A 0.079928 79A 0.087151 80A 0.089067 81A 0.097943 82A 0.101071 83A 0.107469 84A 0.117607 85A 0.118905 86A 0.135639 87A 0.145311 88A 0.150772 89A 0.161628 90A 0.167348 91A 0.168896 92A 0.197220 93A 0.203801 94A 0.222211 95A 0.235992 96A 0.248794 97A 0.253210 98A 0.268882 99A 0.282105 100A 0.286537 101A 0.297836 102A 0.306963 103A 0.318578 104A 0.323660 105A 0.347397 106A 0.371717 107A 0.380954 108A 0.386766 109A 0.393141 110A 0.402897 111A 0.413336 112A 0.415605 113A 0.424432 114A 0.431722 115A 0.441977 116A 0.453665 117A 0.460718 118A 0.471535 119A 0.473407 120A 0.477447 121A 0.483278 122A 0.483547 123A 0.489486 124A 0.494755 125A 0.500541 126A 0.504761 127A 0.510217 128A 0.510570 129A 0.512664 130A 0.520361 131A 0.522980 132A 0.539844 133A 0.540222 134A 0.547877 135A 0.551866 136A 0.563379 137A 0.564691 138A 0.583368 139A 0.587536 140A 0.596603 141A 0.597629 142A 0.606646 143A 0.614245 144A 0.618713 145A 0.619400 146A 0.630545 147A 0.643896 148A 0.652323 149A 0.662474 150A 0.677411 151A 0.682000 152A 0.683884 153A 0.694170 154A 0.698711 155A 0.702645 156A 0.704245 157A 0.717684 158A 0.721097 159A 0.725412 160A 0.735544 161A 0.758576 162A 0.771247 163A 0.802912 164A 0.812279 165A 0.814584 166A 0.831644 167A 0.836445 168A 0.848749 169A 0.857610 170A 0.867061 171A 0.876881 172A 0.886058 173A 0.891249 174A 0.899024 175A 0.913292 176A 0.920227 177A 0.922525 178A 0.926490 179A 0.942352 180A 0.956820 181A 0.962789 182A 0.965158 183A 0.990065 184A 0.993667 185A 1.002236 186A 1.009684 187A 1.015737 188A 1.019693 189A 1.030433 190A 1.034911 191A 1.039883 192A 1.040551 193A 1.048011 194A 1.053244 195A 1.060199 196A 1.064785 197A 1.084008 198A 1.100174 199A 1.112861 200A 1.118603 201A 1.129462 202A 1.150663 203A 1.157684 204A 1.175156 205A 1.183895 206A 1.185681 207A 1.191897 208A 1.199373 209A 1.228845 210A 1.242856 211A 1.244140 212A 1.291710 213A 1.301550 214A 1.314327 215A 1.323402 216A 1.346999 217A 1.365746 218A 1.383913 219A 1.392606 220A 1.405637 221A 1.417045 222A 1.423874 223A 1.437562 224A 1.443787 225A 1.453546 226A 1.471260 227A 1.475559 228A 1.495623 229A 1.499601 230A 1.509881 231A 1.514626 232A 1.524601 233A 1.528593 234A 1.540123 235A 1.545749 236A 1.555820 237A 1.559656 238A 1.560732 239A 1.575438 240A 1.591505 241A 1.597958 242A 1.612394 243A 1.615203 244A 1.621003 245A 1.628547 246A 1.634497 247A 1.638626 248A 1.662878 249A 1.673112 250A 1.678101 251A 1.683370 252A 1.685735 253A 1.687250 254A 1.693001 255A 1.696854 256A 1.704761 257A 1.735359 258A 1.739012 259A 1.745797 260A 1.746513 261A 1.778166 262A 1.782721 263A 1.782773 264A 1.795633 265A 1.801602 266A 1.805238 267A 1.817898 268A 1.820098 269A 1.829319 270A 1.851917 271A 1.869746 272A 1.871993 273A 1.878990 274A 1.884748 275A 1.902377 276A 1.905731 277A 1.934288 278A 1.937352 279A 1.963023 280A 1.983424 281A 2.010689 282A 2.026346 283A 2.037389 284A 2.046865 285A 2.057560 286A 2.060586 287A 2.070495 288A 2.082188 289A 2.093853 290A 2.108341 291A 2.119434 292A 2.135599 293A 2.141984 294A 2.150149 295A 2.164316 296A 2.171269 297A 2.180661 298A 2.196664 299A 2.208307 300A 2.224971 301A 2.241831 302A 2.251160 303A 2.256301 304A 2.269733 305A 2.286643 306A 2.314630 307A 2.372497 308A 2.382545 309A 2.397847 310A 2.423342 311A 2.436461 312A 2.442335 313A 2.456317 314A 2.460271 315A 2.466557 316A 2.480335 317A 2.495490 318A 2.503057 319A 2.506724 320A 2.532229 321A 2.545261 322A 2.591702 323A 2.611440 324A 2.623977 325A 2.659079 326A 2.687659 327A 2.705257 328A 2.712907 329A 2.766244 330A 2.806787 331A 2.808319 332A 2.819367 333A 2.880129 334A 2.934449 335A 2.963253 336A 3.003490 337A 3.018947 338A 3.040746 339A 3.215556 340A 3.261550 341A 3.300336 342A 3.346309 343A 3.391573 344A 3.507767 345A 3.558849 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99948237531225 => Energetics <= Nuclear Repulsion Energy = 1324.6270449054370602 One-Electron Energy = -3790.6200301618018784 Two-Electron Energy = 1706.9244588949563877 DFT Exchange-Correlation Energy = -97.9309560139039377 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994823753121409 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 : 3.7647515 -2.2807441 1.4840074 Dipole Y : -0.0778305 -1.4679624 -1.5457929 Dipole Z : -0.1393591 0.0929002 -0.0464590 Magnitude : 2.1433413 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 18:06:46 2023 Module time: user time = 155.02 seconds = 2.58 minutes system time = 0.78 seconds = 0.01 minutes total time = 156 seconds = 2.60 minutes Total time: user time = 16426.33 seconds = 273.77 minutes system time = 104.49 seconds = 1.74 minutes total time = 16557 seconds = 275.95 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 18:06:46 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.243474083949 -0.079278355740 0.025186609689 12.000000000000 C -3.641171139869 0.036860507392 0.037461182946 12.000000000000 C -3.364944975701 2.496607006952 0.042103873513 12.000000000000 C -4.231278381089 1.307315853945 0.044540277835 12.000000000000 C -2.004456285594 2.315227861781 0.021885325692 12.000000000000 H -6.460818511765 1.146824054983 0.061383480122 1.007825032230 H -6.416216896403 3.827831863788 0.074154135749 1.007825032230 N -1.578593154311 -1.264983670006 0.047202412790 14.003074004430 N -1.474330301105 1.059078716591 0.011108930059 14.003074004430 H -3.885053201321 4.687895594585 0.060638906427 1.007825032230 C -5.533568420282 3.186659152738 0.064823776495 12.000000000000 H -1.275299607833 3.126242500357 0.010612824034 1.007825032230 H -4.243603576669 -0.873778402394 0.048749701188 1.007825032230 C -5.567351000594 1.769176579777 0.057513790556 12.000000000000 C -4.211917050819 3.649665275893 0.056768300274 12.000000000000 H -0.441568010942 0.958111074181 -0.020700473633 1.007825032230 H -2.121242499041 -2.111882572528 -0.042394395842 1.007825032230 H -0.549357645208 -1.320411766227 -0.023989804546 1.007825032230 C 1.998197815944 -0.122515868303 -0.079258971749 12.000000000000 C 3.468488685149 -0.023834547385 -0.086014576600 12.000000000000 C 3.521380787923 -2.449593577086 -0.011994926889 12.000000000000 C 4.210753913923 -1.164693288593 -0.049956442866 12.000000000000 C 2.102998132875 -2.459162455468 -0.018590878301 12.000000000000 H 1.569089565693 -3.418197772114 0.005703648759 1.007825032230 H 3.892562607570 0.981759455562 -0.116652600924 1.007825032230 O 1.314341669974 0.916727760167 -0.094004263630 15.994914619570 N 1.359773717647 -1.371755962820 -0.052037470494 14.003074004430 C 5.643921155697 -1.448719240741 -0.034803131754 12.000000000000 C 4.488144633700 -3.447284816599 0.027434301152 12.000000000000 C 5.793484935725 -2.815020709586 0.012514767885 12.000000000000 H 6.437083332545 -0.703390848758 -0.056476743063 1.007825032230 H 6.740113748094 -3.354195395351 0.035631455621 1.007825032230 H 4.309455376887 -4.522271965163 0.062937845914 1.007825032230 Nuclear repulsion = 1324.627044905437060 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682295 Total Blocks = 5001 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000013359523 0.000021292441 -0.000018233701 2 0.000007851170 -0.000060117094 -0.000017738377 3 0.000000238776 0.000034089073 0.000024857956 4 -0.000041413400 0.000056740289 0.000081682096 5 -0.000048685342 -0.000004382243 0.000021974020 6 -0.000042918432 0.000003109909 -0.000034046348 7 0.000007141196 0.000047277127 -0.000081779681 8 0.000102477393 0.000057595711 0.000002746071 9 -0.000009810029 0.000002018773 -0.000124109513 10 0.000001773906 -0.000012551991 0.000073394380 11 -0.000066502827 0.000039355272 0.000024810145 12 -0.000006574448 -0.000041531895 0.000001868861 13 0.000038114553 0.000010559378 0.000018416925 14 0.000016073539 -0.000028966248 0.000004910904 15 -0.000024475852 -0.000018445553 0.000085571503 16 0.000009900822 0.000000566554 -0.000097865554 17 0.000060225950 -0.000045023807 0.000045615548 18 0.000051080309 0.000002486507 -0.000059538680 19 -0.000165112077 -0.000027951473 -0.000209387629 20 -0.000051177096 0.000074358126 0.000040060146 21 0.000123695182 -0.000015983488 -0.000113867015 22 -0.000021759618 0.000071393403 0.000108738269 23 -0.000025531831 -0.000031495071 0.000101406500 24 0.000090960391 0.000005978301 -0.000056214161 25 0.000038721361 0.000059405772 -0.000102133226 26 0.000003548471 -0.000085976009 0.000165132122 27 -0.000103626900 -0.000077567960 -0.000044301102 28 -0.000032736101 -0.000018818084 0.000011149359 29 -0.000030196540 0.000035247365 0.000160554949 30 -0.000063955074 0.000029629771 -0.000006707315 31 0.000077209925 -0.000026295462 -0.000025095371 32 0.000000149775 -0.000070499809 0.000005920644 33 -0.000023787694 -0.000050485571 0.000012192673 *** tstop() called on luna74.fzu.cz at Fri Apr 14 18:07:51 2023 Module time: user time = 64.07 seconds = 1.07 minutes system time = 0.58 seconds = 0.01 minutes total time = 65 seconds = 1.08 minutes Total time: user time = 16490.41 seconds = 274.84 minutes system time = 105.07 seconds = 1.75 minutes total time = 16622 seconds = 277.03 minutes ----------------------------------------- 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 -4.23955159 -0.14981438 0.04759579 6.000000 12.000000 -6.88081623 0.06965626 0.07079138 6.000000 12.000000 -6.35882443 4.71790349 0.07956479 6.000000 12.000000 -7.99595730 2.47046892 0.08416893 6.000000 12.000000 -3.78787341 4.37514658 0.04135727 1.000000 1.007825 -12.20917753 2.16718338 0.11599797 1.000000 1.007825 -12.12489270 7.23355388 0.14013101 7.000000 14.003074 -2.98310873 -2.39047269 0.08919963 7.000000 14.003074 -2.78608049 2.00136872 0.02099284 1.000000 1.007825 -7.34168653 8.85883878 0.11459093 6.000000 12.000000 -10.45692881 6.02191305 0.12249918 1.000000 1.007825 -2.40996699 5.90774213 0.02005533 1.000000 1.007825 -8.01924854 -1.65120187 0.09212358 6.000000 12.000000 -10.52076864 3.34325920 0.10868531 6.000000 12.000000 -7.95936969 6.89686782 0.10727654 1.000000 1.007825 -0.83444261 1.81056753 -0.03911823 1.000000 1.007825 -4.00856737 -3.99087967 -0.08011380 1.000000 1.007825 -1.03813549 -2.49521661 -0.04533416 6.000000 12.000000 3.77604662 -0.23152144 -0.14977775 6.000000 12.000000 6.55449368 -0.04504077 -0.16254399 6.000000 12.000000 6.65444527 -4.62906098 -0.02266713 6.000000 12.000000 7.95717168 -2.20095134 -0.09440400 6.000000 12.000000 3.97409051 -4.64714354 -0.03513167 1.000000 1.007825 2.96514955 -6.45945763 0.01077833 1.000000 1.007825 7.35587725 1.85525649 -0.22044147 8.000000 15.994915 2.48374579 1.73236440 -0.17764231 7.000000 14.003074 2.56959992 -2.59224308 -0.09833657 6.000000 12.000000 10.66546526 -2.73768260 -0.06576839 6.000000 12.000000 8.48136417 -6.51442418 0.05184332 6.000000 12.000000 10.94809984 -5.31961818 0.02364948 1.000000 1.007825 12.16432455 -1.32921606 -0.10672558 1.000000 1.007825 12.73696904 -6.33851067 0.06733369 1.000000 1.007825 8.14369041 -8.54585548 0.11893529 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.239552 -2.243474 Y(1) = -0.149814 -0.079278 Z(1) = 0.047596 0.025187 X(2) = -6.880816 -3.641171 Y(2) = 0.069656 0.036861 Z(2) = 0.070791 0.037461 X(3) = -6.358824 -3.364945 Y(3) = 4.717903 2.496607 Z(3) = 0.079565 0.042104 X(4) = -7.995957 -4.231278 Y(4) = 2.470469 1.307316 Z(4) = 0.084169 0.044540 X(5) = -3.787873 -2.004456 Y(5) = 4.375147 2.315228 Z(5) = 0.041357 0.021885 X(6) = -12.209178 -6.460819 Y(6) = 2.167183 1.146824 Z(6) = 0.115998 0.061383 X(7) = -12.124893 -6.416217 Y(7) = 7.233554 3.827832 Z(7) = 0.140131 0.074154 X(8) = -2.983109 -1.578593 Y(8) = -2.390473 -1.264984 Z(8) = 0.089200 0.047202 X(9) = -2.786080 -1.474330 Y(9) = 2.001369 1.059079 Z(9) = 0.020993 0.011109 X(10) = -7.341687 -3.885053 Y(10) = 8.858839 4.687896 Z(10) = 0.114591 0.060639 X(11) = -10.456929 -5.533568 Y(11) = 6.021913 3.186659 Z(11) = 0.122499 0.064824 X(12) = -2.409967 -1.275300 Y(12) = 5.907742 3.126243 Z(12) = 0.020055 0.010613 X(13) = -8.019249 -4.243604 Y(13) = -1.651202 -0.873778 Z(13) = 0.092124 0.048750 X(14) = -10.520769 -5.567351 Y(14) = 3.343259 1.769177 Z(14) = 0.108685 0.057514 X(15) = -7.959370 -4.211917 Y(15) = 6.896868 3.649665 Z(15) = 0.107277 0.056768 X(16) = -0.834443 -0.441568 Y(16) = 1.810568 0.958111 Z(16) = -0.039118 -0.020700 X(17) = -4.008567 -2.121242 Y(17) = -3.990880 -2.111883 Z(17) = -0.080114 -0.042394 X(18) = -1.038135 -0.549358 Y(18) = -2.495217 -1.320412 Z(18) = -0.045334 -0.023990 X(19) = 3.776047 1.998198 Y(19) = -0.231521 -0.122516 Z(19) = -0.149778 -0.079259 X(20) = 6.554494 3.468489 Y(20) = -0.045041 -0.023835 Z(20) = -0.162544 -0.086015 X(21) = 6.654445 3.521381 Y(21) = -4.629061 -2.449594 Z(21) = -0.022667 -0.011995 X(22) = 7.957172 4.210754 Y(22) = -2.200951 -1.164693 Z(22) = -0.094404 -0.049956 X(23) = 3.974091 2.102998 Y(23) = -4.647144 -2.459162 Z(23) = -0.035132 -0.018591 X(24) = 2.965150 1.569090 Y(24) = -6.459458 -3.418198 Z(24) = 0.010778 0.005704 X(25) = 7.355877 3.892563 Y(25) = 1.855256 0.981759 Z(25) = -0.220441 -0.116653 X(26) = 2.483746 1.314342 Y(26) = 1.732364 0.916728 Z(26) = -0.177642 -0.094004 X(27) = 2.569600 1.359774 Y(27) = -2.592243 -1.371756 Z(27) = -0.098337 -0.052037 X(28) = 10.665465 5.643921 Y(28) = -2.737683 -1.448719 Z(28) = -0.065768 -0.034803 X(29) = 8.481364 4.488145 Y(29) = -6.514424 -3.447285 Z(29) = 0.051843 0.027434 X(30) = 10.948100 5.793485 Y(30) = -5.319618 -2.815021 Z(30) = 0.023649 0.012515 X(31) = 12.164325 6.437083 Y(31) = -1.329216 -0.703391 Z(31) = -0.106726 -0.056477 X(32) = 12.736969 6.740114 Y(32) = -6.338511 -3.354195 Z(32) = 0.067334 0.035631 X(33) = 8.143690 4.309455 Y(33) = -8.545855 -4.522272 Z(33) = 0.118935 0.062938 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.24347 -0.00011 -0.00097 -2.24445 Y(1) -0.07928 -0.00018 -0.00139 -0.08067 Z(1) 0.02519 0.00015 0.00051 0.02570 X(2) -3.64117 -0.00006 -0.00096 -3.64213 Y(2) 0.03686 0.00050 -0.00021 0.03665 Z(2) 0.03746 0.00015 0.00037 0.03783 X(3) -3.36494 -0.00000 0.00100 -3.36395 Y(3) 2.49661 -0.00028 -0.00044 2.49617 Z(3) 0.04210 -0.00020 -0.00105 0.04105 X(4) -4.23128 0.00034 0.00014 -4.23113 Y(4) 1.30732 -0.00047 0.00029 1.30761 Z(4) 0.04454 -0.00067 -0.00060 0.04394 X(5) -2.00446 0.00040 0.00081 -2.00364 Y(5) 2.31523 0.00004 -0.00142 2.31381 Z(5) 0.02189 -0.00018 -0.00019 0.02169 X(6) -6.46082 0.00035 -0.00014 -6.46096 Y(6) 1.14682 -0.00003 0.00199 1.14882 Z(6) 0.06138 0.00028 0.00052 0.06191 X(7) -6.41622 -0.00006 0.00202 -6.41419 Y(7) 3.82783 -0.00039 0.00159 3.82943 Z(7) 0.07415 0.00067 -0.00171 0.07245 X(8) -1.57859 -0.00084 -0.00177 -1.58036 Y(8) -1.26498 -0.00047 -0.00189 -1.26687 Z(8) 0.04720 -0.00002 -0.00061 0.04660 X(9) -1.47433 0.00008 -0.00017 -1.47450 Y(9) 1.05908 -0.00002 -0.00186 1.05722 Z(9) 0.01111 0.00102 0.00086 0.01196 X(10) -3.88505 -0.00001 0.00341 -3.88164 Y(10) 4.68790 0.00010 -0.00008 4.68782 Z(10) 0.06064 -0.00060 -0.00265 0.05799 X(11) -5.53357 0.00055 0.00170 -5.53187 Y(11) 3.18666 -0.00032 0.00133 3.18798 Z(11) 0.06482 -0.00020 -0.00212 0.06271 X(12) -1.27530 0.00005 0.00113 -1.27417 Y(12) 3.12624 0.00034 -0.00169 3.12455 Z(12) 0.01061 -0.00002 -0.00007 0.01054 X(13) -4.24360 -0.00031 -0.00240 -4.24600 Y(13) -0.87378 -0.00009 0.00065 -0.87312 Z(13) 0.04875 -0.00015 -0.00015 0.04860 X(14) -5.56735 -0.00013 0.00049 -5.56686 Y(14) 1.76918 0.00024 0.00126 1.77043 Z(14) 0.05751 -0.00004 -0.00041 0.05710 X(15) -4.21192 0.00020 0.00208 -4.20984 Y(15) 3.64967 0.00015 0.00032 3.64999 Z(15) 0.05677 -0.00070 -0.00212 0.05465 X(16) -0.44157 -0.00008 -0.00012 -0.44169 Y(16) 0.95811 -0.00000 -0.00231 0.95580 Z(16) -0.02070 0.00081 0.00117 -0.01953 X(17) -2.12124 -0.00050 -0.00243 -2.12367 Y(17) -2.11188 0.00037 -0.00169 -2.11357 Z(17) -0.04239 -0.00038 0.00137 -0.04103 X(18) -0.54936 -0.00042 -0.00172 -0.55108 Y(18) -1.32041 -0.00002 -0.00206 -1.32247 Z(18) -0.02399 0.00049 -0.00029 -0.02428 X(19) 1.99820 0.00136 -0.00019 1.99801 Y(19) -0.12252 0.00023 0.00010 -0.12241 Z(19) -0.07926 0.00173 0.00255 -0.07671 X(20) 3.46849 0.00042 -0.00038 3.46811 Y(20) -0.02383 -0.00061 0.00027 -0.02357 Z(20) -0.08601 -0.00033 0.00181 -0.08420 X(21) 3.52138 -0.00102 0.00007 3.52145 Y(21) -2.44959 0.00013 0.00026 -2.44934 Z(21) -0.01199 0.00094 0.00010 -0.01189 X(22) 4.21075 0.00018 -0.00025 4.21050 Y(22) -1.16469 -0.00059 0.00038 -1.16431 Z(22) -0.04996 -0.00090 0.00026 -0.04970 X(23) 2.10300 0.00021 -0.00000 2.10300 Y(23) -2.45916 0.00026 0.00014 -2.45902 Z(23) -0.01859 -0.00084 0.00018 -0.01841 X(24) 1.56909 -0.00075 0.00026 1.56935 Y(24) -3.41820 -0.00005 -0.00007 -3.41827 Z(24) 0.00570 0.00046 -0.00078 0.00493 X(25) 3.89256 -0.00032 -0.00100 3.89156 Y(25) 0.98176 -0.00049 0.00051 0.98227 Z(25) -0.11665 0.00084 0.00267 -0.11398 X(26) 1.31434 -0.00003 -0.00047 1.31387 Y(26) 0.91673 0.00071 -0.00006 0.91667 Z(26) -0.09400 -0.00136 0.00227 -0.09174 X(27) 1.35977 0.00085 -0.00007 1.35970 Y(27) -1.37176 0.00064 0.00006 -1.37170 Z(27) -0.05204 0.00036 0.00153 -0.05051 X(28) 5.64392 0.00027 -0.00021 5.64371 Y(28) -1.44872 0.00016 0.00126 -1.44746 Z(28) -0.03480 -0.00009 -0.00105 -0.03585 X(29) 4.48814 0.00025 0.00073 4.48887 Y(29) -3.44728 -0.00029 0.00077 -3.44652 Z(29) 0.02743 -0.00132 -0.00207 0.02536 X(30) 5.79348 0.00053 0.00054 5.79402 Y(30) -2.81502 -0.00024 0.00135 -2.81367 Z(30) 0.01251 0.00006 -0.00212 0.01039 X(31) 6.43708 -0.00064 -0.00090 6.43619 Y(31) -0.70339 0.00022 0.00207 -0.70133 Z(31) -0.05648 0.00021 -0.00089 -0.05737 X(32) 6.74011 -0.00000 0.00097 6.74109 Y(32) -3.35420 0.00058 0.00206 -3.35213 Z(32) 0.03563 -0.00005 -0.00342 0.03221 X(33) 4.30946 0.00020 0.00133 4.31079 Y(33) -4.52227 0.00042 0.00079 -4.52148 Z(33) 0.06294 -0.00010 -0.00211 0.06083 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 68 -856.99948238 -2.77e-06 2.09e-04 * 6.20e-05 o 6.46e-03 2.55e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2444478574 -0.0806684841 0.0256981623 C -3.6421299213 0.0366465110 0.0378334890 C -3.3639478427 2.4961661888 0.0410504819 C -4.2311345944 1.3076075503 0.0439403181 C -2.0036414037 2.3138051024 0.0216912970 H -6.4609596777 1.1488181495 0.0619057665 H -6.4141921926 3.8294267683 0.0724467997 N -1.5803595647 -1.2668700131 0.0465969385 N -1.4745037175 1.0572173740 0.0119641596 H -3.8816412632 4.6878150663 0.0579897735 C -5.5318693392 3.1879845940 0.0627062837 H -1.2741658045 3.1245521920 0.0105378293 H -4.2460043703 -0.8731244357 0.0486040659 C -5.5668576707 1.7704334634 0.0571020440 C -4.2098362270 3.6499898437 0.0546476268 H -0.4416875281 0.9558011312 -0.0195340594 H -2.1236728095 -2.1135730153 -0.0410278128 H -0.5510769211 -1.3224671467 -0.0242843849 C 1.9980092247 -0.1224122201 -0.0767050751 C 3.4681120467 -0.0235693432 -0.0842003542 C 3.5214466748 -2.4493365210 -0.0118906963 C 4.2105001648 -1.1643094249 -0.0496958734 C 2.1029978602 -2.4590199364 -0.0184111606 H 1.5693536311 -3.4182681367 0.0049260938 H 3.8915631229 0.9822742321 -0.1139791345 O 1.3138684936 0.9166704897 -0.0917362670 N 1.3597018290 -1.3716964338 -0.0505078974 C 5.6437118889 -1.4474622786 -0.0358535369 C 4.4888716498 -3.4465155914 0.0253616798 C 5.7940231640 -2.8136676512 0.0103908583 H 6.4361854534 -0.7013258020 -0.0573662458 H 6.7410863363 -3.3521327106 0.0322107322 H 4.3107885909 -4.5214808321 0.0608305635 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.244523438292 -0.080669932484 0.025761132789 C -3.642205502231 0.036645062609 0.037896459499 C -3.364023423578 2.496164740446 0.041113452436 C -4.231210175293 1.307606101924 0.044003288588 C -2.003716984651 2.313803654023 0.021754267540 H -6.461035258577 1.148816701147 0.061968737021 H -6.414267773549 3.829425319892 0.072509770239 N -1.580435145576 -1.266871461545 0.046659908994 N -1.474579298448 1.057215925593 0.012027130075 H -3.881716844072 4.687813617924 0.058052744008 C -5.531944920162 3.187983145632 0.062769254219 H -1.274241385446 3.124550743571 0.010600799816 H -4.246079951264 -0.873125884141 0.048667036414 C -5.566933251638 1.770432014971 0.057165014506 C -4.209911807918 3.649988395276 0.054710597344 H -0.441763109016 0.955799682767 -0.019471088871 H -2.123748390441 -2.113574463688 -0.040964842245 H -0.551152502056 -1.322468595142 -0.024221414373 C 1.997933643766 -0.122413668515 -0.076642104582 C 3.468036465783 -0.023570791562 -0.084137383682 C 3.521371093905 -2.449337969446 -0.011827725814 C 4.210424583926 -1.164310873340 -0.049632902896 C 2.102922279275 -2.459021384763 -0.018348190054 H 1.569278050160 -3.418269585138 0.004989064292 H 3.891487541994 0.982272783736 -0.113916163954 O 1.313792912685 0.916669041275 -0.091673296480 N 1.359626248093 -1.371697882214 -0.050444926909 C 5.643636307948 -1.447463727005 -0.035790566348 C 4.488796068857 -3.446517039788 0.025424650270 C 5.793947583038 -2.813669099588 0.010453828828 H 6.436109872450 -0.701327250393 -0.057303275302 H 6.741010755335 -3.352134159031 0.032273702672 H 4.310713009968 -4.521482280467 0.060893534040 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 18:07:51 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.244523438292 -0.080669932484 0.025761132789 12.000000000000 C -3.642205502231 0.036645062609 0.037896459499 12.000000000000 C -3.364023423578 2.496164740446 0.041113452436 12.000000000000 C -4.231210175293 1.307606101924 0.044003288588 12.000000000000 C -2.003716984651 2.313803654023 0.021754267540 12.000000000000 H -6.461035258577 1.148816701147 0.061968737021 1.007825032230 H -6.414267773549 3.829425319892 0.072509770239 1.007825032230 N -1.580435145576 -1.266871461545 0.046659908994 14.003074004430 N -1.474579298448 1.057215925593 0.012027130075 14.003074004430 H -3.881716844072 4.687813617924 0.058052744008 1.007825032230 C -5.531944920162 3.187983145632 0.062769254219 12.000000000000 H -1.274241385446 3.124550743571 0.010600799816 1.007825032230 H -4.246079951264 -0.873125884141 0.048667036414 1.007825032230 C -5.566933251638 1.770432014971 0.057165014506 12.000000000000 C -4.209911807918 3.649988395276 0.054710597344 12.000000000000 H -0.441763109016 0.955799682767 -0.019471088871 1.007825032230 H -2.123748390441 -2.113574463688 -0.040964842245 1.007825032230 H -0.551152502056 -1.322468595142 -0.024221414373 1.007825032230 C 1.997933643766 -0.122413668515 -0.076642104582 12.000000000000 C 3.468036465783 -0.023570791562 -0.084137383682 12.000000000000 C 3.521371093905 -2.449337969446 -0.011827725814 12.000000000000 C 4.210424583926 -1.164310873340 -0.049632902896 12.000000000000 C 2.102922279275 -2.459021384763 -0.018348190054 12.000000000000 H 1.569278050160 -3.418269585138 0.004989064292 1.007825032230 H 3.891487541994 0.982272783736 -0.113916163954 1.007825032230 O 1.313792912685 0.916669041275 -0.091673296480 15.994914619570 N 1.359626248093 -1.371697882214 -0.050444926909 14.003074004430 C 5.643636307948 -1.447463727005 -0.035790566348 12.000000000000 C 4.488796068857 -3.446517039788 0.025424650270 12.000000000000 C 5.793947583038 -2.813669099588 0.010453828828 12.000000000000 H 6.436109872450 -0.701327250393 -0.057303275302 1.007825032230 H 6.741010755335 -3.352134159031 0.032273702672 1.007825032230 H 4.310713009968 -4.521482280467 0.060893534040 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04854 B = 0.00391 C = 0.00362 [cm^-1] Rotational constants: A = 1455.33127 B = 117.36582 C = 108.62086 [MHz] Nuclear repulsion = 1324.643435826067389 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682294 Total Blocks = 4987 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.031 GiB; user supplied 45.817 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46916 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3256 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.078 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1861175454E-04. Reciprocal condition number of the overlap matrix is 6.9749871234E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99952379923195 -8.57000e+02 1.62112e-05 @DF-RKS iter 1: -856.99948376233988 4.00369e-05 3.09665e-06 DIIS @DF-RKS iter 2: -856.99930037640968 1.83386e-04 3.55915e-05 DIIS @DF-RKS iter 3: -856.99948381864488 -1.83442e-04 3.42769e-06 DIIS @DF-RKS iter 4: -856.99948485894629 -1.04030e-06 6.99674e-07 DIIS @DF-RKS iter 5: -856.99948488784412 -2.88978e-08 2.46969e-07 DIIS @DF-RKS iter 6: -856.99948489091742 -3.07330e-09 1.35146e-07 DIIS @DF-RKS iter 7: -856.99948489199323 -1.07582e-09 6.45946e-08 DIIS @DF-RKS iter 8: -856.99948489233793 -3.44698e-10 1.61836e-08 DIIS @DF-RKS iter 9: -856.99948489234930 -1.13687e-11 8.49503e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000213661 ; deviation = 2.137e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135594 2A -14.379016 3A -14.343228 4A -14.336932 5A -10.297132 6A -10.275051 7A -10.255249 8A -10.235693 9A -10.221772 10A -10.218395 11A -10.217678 12A -10.209550 13A -10.208383 14A -10.201586 15A -10.186641 16A -10.184505 17A -10.176821 18A -10.170232 19A -10.164432 20A -10.159192 21A -1.047408 22A -0.992042 23A -0.938716 24A -0.904931 25A -0.883049 26A -0.850383 27A -0.787850 28A -0.767567 29A -0.748949 30A -0.739199 31A -0.693364 32A -0.680070 33A -0.644299 34A -0.635520 35A -0.604587 36A -0.590114 37A -0.571135 38A -0.564188 39A -0.541673 40A -0.537553 41A -0.513710 42A -0.498884 43A -0.493053 44A -0.479053 45A -0.473789 46A -0.455419 47A -0.448074 48A -0.439726 49A -0.437393 50A -0.432687 51A -0.431317 52A -0.406660 53A -0.401667 54A -0.386760 55A -0.384444 56A -0.369804 57A -0.367087 58A -0.361629 59A -0.351955 60A -0.334268 61A -0.331263 62A -0.319714 63A -0.297377 64A -0.278902 65A -0.268971 66A -0.249976 67A -0.237450 68A -0.214943 69A -0.153528 Virtual: 70A -0.139444 71A -0.035649 72A -0.025983 73A 0.025138 74A 0.031968 75A 0.055703 76A 0.059643 77A 0.070497 78A 0.079915 79A 0.087154 80A 0.089092 81A 0.097937 82A 0.101082 83A 0.107448 84A 0.117600 85A 0.118892 86A 0.135648 87A 0.145306 88A 0.150803 89A 0.161610 90A 0.167378 91A 0.168897 92A 0.197179 93A 0.203771 94A 0.222203 95A 0.235973 96A 0.248804 97A 0.253226 98A 0.268889 99A 0.282102 100A 0.286528 101A 0.297807 102A 0.306984 103A 0.318627 104A 0.323676 105A 0.347368 106A 0.371751 107A 0.381006 108A 0.386752 109A 0.393156 110A 0.402926 111A 0.413312 112A 0.415616 113A 0.424421 114A 0.431722 115A 0.441975 116A 0.453671 117A 0.460689 118A 0.471575 119A 0.473400 120A 0.477405 121A 0.483278 122A 0.483556 123A 0.489464 124A 0.494791 125A 0.500539 126A 0.504773 127A 0.510248 128A 0.510611 129A 0.512655 130A 0.520359 131A 0.522961 132A 0.539845 133A 0.540235 134A 0.547831 135A 0.551857 136A 0.563380 137A 0.564682 138A 0.583381 139A 0.587542 140A 0.596606 141A 0.597627 142A 0.606628 143A 0.614252 144A 0.618739 145A 0.619376 146A 0.630545 147A 0.643890 148A 0.652347 149A 0.662507 150A 0.677393 151A 0.682006 152A 0.683881 153A 0.694211 154A 0.698711 155A 0.702717 156A 0.704276 157A 0.717686 158A 0.721109 159A 0.725378 160A 0.735553 161A 0.758584 162A 0.771253 163A 0.802923 164A 0.812336 165A 0.814583 166A 0.831678 167A 0.836479 168A 0.848795 169A 0.857603 170A 0.867137 171A 0.876847 172A 0.886025 173A 0.891274 174A 0.899043 175A 0.913317 176A 0.920343 177A 0.922535 178A 0.926434 179A 0.942406 180A 0.956716 181A 0.962781 182A 0.965135 183A 0.990211 184A 0.993652 185A 1.002282 186A 1.009682 187A 1.015602 188A 1.019695 189A 1.030441 190A 1.035060 191A 1.039777 192A 1.040608 193A 1.048005 194A 1.053208 195A 1.060187 196A 1.064803 197A 1.084120 198A 1.100163 199A 1.112921 200A 1.118622 201A 1.129487 202A 1.150503 203A 1.157684 204A 1.175218 205A 1.184036 206A 1.185819 207A 1.191850 208A 1.199182 209A 1.228800 210A 1.242766 211A 1.244124 212A 1.291601 213A 1.301643 214A 1.314320 215A 1.323279 216A 1.346957 217A 1.365772 218A 1.383871 219A 1.392650 220A 1.405479 221A 1.417086 222A 1.423874 223A 1.437628 224A 1.443875 225A 1.453579 226A 1.471318 227A 1.475576 228A 1.495650 229A 1.499649 230A 1.510046 231A 1.514631 232A 1.524545 233A 1.528651 234A 1.540133 235A 1.545714 236A 1.555853 237A 1.559651 238A 1.560896 239A 1.575431 240A 1.591574 241A 1.597959 242A 1.612422 243A 1.615244 244A 1.620844 245A 1.628587 246A 1.634576 247A 1.638478 248A 1.662777 249A 1.673149 250A 1.678160 251A 1.683337 252A 1.685607 253A 1.687230 254A 1.692844 255A 1.696789 256A 1.704787 257A 1.735358 258A 1.738975 259A 1.745799 260A 1.746551 261A 1.778150 262A 1.782708 263A 1.782866 264A 1.795567 265A 1.801559 266A 1.805264 267A 1.817941 268A 1.820059 269A 1.829295 270A 1.852086 271A 1.869718 272A 1.872038 273A 1.878909 274A 1.884839 275A 1.902289 276A 1.905655 277A 1.934158 278A 1.937310 279A 1.963096 280A 1.983489 281A 2.010670 282A 2.026384 283A 2.037437 284A 2.046945 285A 2.057558 286A 2.060629 287A 2.070511 288A 2.082238 289A 2.093809 290A 2.108435 291A 2.119307 292A 2.135608 293A 2.142155 294A 2.150238 295A 2.164505 296A 2.171308 297A 2.180656 298A 2.196741 299A 2.208444 300A 2.224978 301A 2.241602 302A 2.251271 303A 2.256251 304A 2.269449 305A 2.286779 306A 2.314081 307A 2.372365 308A 2.382613 309A 2.397853 310A 2.423398 311A 2.436374 312A 2.442394 313A 2.456335 314A 2.460148 315A 2.466483 316A 2.480399 317A 2.495391 318A 2.503082 319A 2.506676 320A 2.532267 321A 2.545351 322A 2.591388 323A 2.611381 324A 2.623991 325A 2.659001 326A 2.687708 327A 2.704982 328A 2.712969 329A 2.766338 330A 2.806776 331A 2.808403 332A 2.819463 333A 2.880187 334A 2.934586 335A 2.963367 336A 3.003545 337A 3.019175 338A 3.040739 339A 3.215636 340A 3.261603 341A 3.300500 342A 3.345982 343A 3.391622 344A 3.507790 345A 3.558908 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99948489234930 => Energetics <= Nuclear Repulsion Energy = 1324.6434358260673889 One-Electron Energy = -3790.6532839340693499 Two-Electron Energy = 1706.9413174413678007 DFT Exchange-Correlation Energy = -97.9309542257148564 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994848923493009 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 : 3.7650260 -2.2812564 1.4837695 Dipole Y : -0.0809589 -1.4663012 -1.5472601 Dipole Z : -0.1335309 0.0877314 -0.0457995 Magnitude : 2.1442209 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 18:10:16 2023 Module time: user time = 144.51 seconds = 2.41 minutes system time = 0.66 seconds = 0.01 minutes total time = 145 seconds = 2.42 minutes Total time: user time = 16635.18 seconds = 277.25 minutes system time = 105.74 seconds = 1.76 minutes total time = 16767 seconds = 279.45 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 18:10:16 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.244523438292 -0.080669932484 0.025761132789 12.000000000000 C -3.642205502231 0.036645062609 0.037896459499 12.000000000000 C -3.364023423578 2.496164740446 0.041113452436 12.000000000000 C -4.231210175293 1.307606101924 0.044003288588 12.000000000000 C -2.003716984651 2.313803654023 0.021754267540 12.000000000000 H -6.461035258577 1.148816701147 0.061968737021 1.007825032230 H -6.414267773549 3.829425319892 0.072509770239 1.007825032230 N -1.580435145576 -1.266871461545 0.046659908994 14.003074004430 N -1.474579298448 1.057215925593 0.012027130075 14.003074004430 H -3.881716844072 4.687813617924 0.058052744008 1.007825032230 C -5.531944920162 3.187983145632 0.062769254219 12.000000000000 H -1.274241385446 3.124550743571 0.010600799816 1.007825032230 H -4.246079951264 -0.873125884141 0.048667036414 1.007825032230 C -5.566933251638 1.770432014971 0.057165014506 12.000000000000 C -4.209911807918 3.649988395276 0.054710597344 12.000000000000 H -0.441763109016 0.955799682767 -0.019471088871 1.007825032230 H -2.123748390441 -2.113574463688 -0.040964842245 1.007825032230 H -0.551152502056 -1.322468595142 -0.024221414373 1.007825032230 C 1.997933643766 -0.122413668515 -0.076642104582 12.000000000000 C 3.468036465783 -0.023570791562 -0.084137383682 12.000000000000 C 3.521371093905 -2.449337969446 -0.011827725814 12.000000000000 C 4.210424583926 -1.164310873340 -0.049632902896 12.000000000000 C 2.102922279275 -2.459021384763 -0.018348190054 12.000000000000 H 1.569278050160 -3.418269585138 0.004989064292 1.007825032230 H 3.891487541994 0.982272783736 -0.113916163954 1.007825032230 O 1.313792912685 0.916669041275 -0.091673296480 15.994914619570 N 1.359626248093 -1.371697882214 -0.050444926909 14.003074004430 C 5.643636307948 -1.447463727005 -0.035790566348 12.000000000000 C 4.488796068857 -3.446517039788 0.025424650270 12.000000000000 C 5.793947583038 -2.813669099588 0.010453828828 12.000000000000 H 6.436109872450 -0.701327250393 -0.057303275302 1.007825032230 H 6.741010755335 -3.352134159031 0.032273702672 1.007825032230 H 4.310713009968 -4.521482280467 0.060893534040 1.007825032230 Nuclear repulsion = 1324.643435826067389 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682294 Total Blocks = 4987 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000085959082 -0.000011526163 0.000025857651 2 0.000003265292 -0.000028892286 0.000033714712 3 0.000003444889 0.000018465252 0.000060929111 4 -0.000026206840 0.000082840074 -0.000048656943 5 -0.000041491536 0.000022085934 0.000012747894 6 -0.000106146022 -0.000035898633 -0.000019260965 7 0.000042676228 -0.000028899473 -0.000037197003 8 0.000032560052 0.000007406098 -0.000014317229 9 -0.000073355813 0.000012561600 -0.000086884862 10 0.000045850994 -0.000014260230 0.000077561660 11 -0.000070027607 0.000118670488 -0.000118942843 12 -0.000039812969 0.000004269616 0.000004224981 13 -0.000049926530 0.000011929199 -0.000001913475 14 0.000031846435 -0.000088413912 0.000106458784 15 0.000007994561 0.000017252512 0.000102955130 16 0.000046079742 0.000003515832 -0.000109647925 17 0.000020500123 -0.000071481999 0.000051571143 18 0.000119712775 0.000025171192 -0.000099656930 19 -0.000050606655 -0.000028707499 -0.000010582226 20 0.000000617899 -0.000001113641 -0.000025018079 21 0.000025419740 -0.000050233568 0.000045091381 22 0.000000383486 -0.000022945734 0.000038515774 23 -0.000094224661 0.000070700072 0.000027576665 24 0.000100434979 -0.000022969219 -0.000050713823 25 -0.000018907589 0.000056567595 -0.000079265315 26 -0.000026463783 -0.000091348043 0.000082227168 27 -0.000032083451 -0.000043303674 -0.000060974911 28 -0.000065895903 -0.000049037529 -0.000007353780 29 -0.000033551888 0.000012937877 0.000013515480 30 -0.000043443863 0.000031233282 0.000065287147 31 0.000080348211 0.000023144288 -0.000020832784 32 0.000023090490 -0.000034668582 -0.000006383060 33 -0.000012239403 0.000040275080 0.000048947685 *** tstop() called on luna74.fzu.cz at Fri Apr 14 18:11:21 2023 Module time: user time = 63.66 seconds = 1.06 minutes system time = 0.57 seconds = 0.01 minutes total time = 65 seconds = 1.08 minutes Total time: user time = 16698.84 seconds = 278.31 minutes system time = 106.31 seconds = 1.77 minutes total time = 16832 seconds = 280.53 minutes ----------------------------------------- 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 -4.24153458 -0.15244408 0.04868149 6.000000 12.000000 -6.88277089 0.06924913 0.07161393 6.000000 12.000000 -6.35708295 4.71706772 0.07769317 6.000000 12.000000 -7.99582841 2.47101741 0.08315416 6.000000 12.000000 -3.78647633 4.37245521 0.04110961 1.000000 1.007825 -12.20958713 2.17094893 0.11710394 1.000000 1.007825 -12.12120939 7.23656507 0.13702361 7.000000 14.003074 -2.98658958 -2.39404010 0.08817445 7.000000 14.003074 -2.78655102 1.99784855 0.02272798 1.000000 1.007825 -7.33538173 8.85868387 0.10970379 6.000000 12.000000 -10.45386084 6.02441504 0.11861670 1.000000 1.007825 -2.40796724 5.90454517 0.02003261 1.000000 1.007825 -8.02392821 -1.64996879 0.09196737 6.000000 12.000000 -10.51997920 3.34563163 0.10802622 6.000000 12.000000 -7.95558033 6.89747843 0.10338805 1.000000 1.007825 -0.83481129 1.80619963 -0.03679503 1.000000 1.007825 -4.01330282 -3.99407688 -0.07741233 1.000000 1.007825 -1.04152728 -2.49910345 -0.04577184 6.000000 12.000000 3.77554740 -0.23132831 -0.14483259 6.000000 12.000000 6.55363911 -0.04454234 -0.15899661 6.000000 12.000000 6.65442695 -4.62857795 -0.02235116 6.000000 12.000000 7.95654934 -2.20022868 -0.09379259 6.000000 12.000000 3.97394717 -4.64687695 -0.03467305 1.000000 1.007825 2.96550573 -6.45959334 0.00942797 1.000000 1.007825 7.35384568 1.85622654 -0.21527035 8.000000 15.994915 2.48270879 1.73225344 -0.17323742 7.000000 14.003074 2.56932124 -2.59213332 -0.09532710 6.000000 12.000000 10.66492697 -2.73531002 -0.06763437 6.000000 12.000000 8.48259520 -6.51297329 0.04804563 6.000000 12.000000 10.94897412 -5.31706401 0.01975487 1.000000 1.007825 12.16248497 -1.32531643 -0.10828750 1.000000 1.007825 12.73866414 -6.33461550 0.06098846 1.000000 1.007825 8.14606699 -8.54436319 0.11507210 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.241535 -2.244523 Y(1) = -0.152444 -0.080670 Z(1) = 0.048681 0.025761 X(2) = -6.882771 -3.642206 Y(2) = 0.069249 0.036645 Z(2) = 0.071614 0.037896 X(3) = -6.357083 -3.364023 Y(3) = 4.717068 2.496165 Z(3) = 0.077693 0.041113 X(4) = -7.995828 -4.231210 Y(4) = 2.471017 1.307606 Z(4) = 0.083154 0.044003 X(5) = -3.786476 -2.003717 Y(5) = 4.372455 2.313804 Z(5) = 0.041110 0.021754 X(6) = -12.209587 -6.461035 Y(6) = 2.170949 1.148817 Z(6) = 0.117104 0.061969 X(7) = -12.121209 -6.414268 Y(7) = 7.236565 3.829425 Z(7) = 0.137024 0.072510 X(8) = -2.986590 -1.580435 Y(8) = -2.394040 -1.266871 Z(8) = 0.088174 0.046660 X(9) = -2.786551 -1.474579 Y(9) = 1.997849 1.057216 Z(9) = 0.022728 0.012027 X(10) = -7.335382 -3.881717 Y(10) = 8.858684 4.687814 Z(10) = 0.109704 0.058053 X(11) = -10.453861 -5.531945 Y(11) = 6.024415 3.187983 Z(11) = 0.118617 0.062769 X(12) = -2.407967 -1.274241 Y(12) = 5.904545 3.124551 Z(12) = 0.020033 0.010601 X(13) = -8.023928 -4.246080 Y(13) = -1.649969 -0.873126 Z(13) = 0.091967 0.048667 X(14) = -10.519979 -5.566933 Y(14) = 3.345632 1.770432 Z(14) = 0.108026 0.057165 X(15) = -7.955580 -4.209912 Y(15) = 6.897478 3.649988 Z(15) = 0.103388 0.054711 X(16) = -0.834811 -0.441763 Y(16) = 1.806200 0.955800 Z(16) = -0.036795 -0.019471 X(17) = -4.013303 -2.123748 Y(17) = -3.994077 -2.113574 Z(17) = -0.077412 -0.040965 X(18) = -1.041527 -0.551153 Y(18) = -2.499103 -1.322469 Z(18) = -0.045772 -0.024221 X(19) = 3.775547 1.997934 Y(19) = -0.231328 -0.122414 Z(19) = -0.144833 -0.076642 X(20) = 6.553639 3.468036 Y(20) = -0.044542 -0.023571 Z(20) = -0.158997 -0.084137 X(21) = 6.654427 3.521371 Y(21) = -4.628578 -2.449338 Z(21) = -0.022351 -0.011828 X(22) = 7.956549 4.210425 Y(22) = -2.200229 -1.164311 Z(22) = -0.093793 -0.049633 X(23) = 3.973947 2.102922 Y(23) = -4.646877 -2.459021 Z(23) = -0.034673 -0.018348 X(24) = 2.965506 1.569278 Y(24) = -6.459593 -3.418270 Z(24) = 0.009428 0.004989 X(25) = 7.353846 3.891488 Y(25) = 1.856227 0.982273 Z(25) = -0.215270 -0.113916 X(26) = 2.482709 1.313793 Y(26) = 1.732253 0.916669 Z(26) = -0.173237 -0.091673 X(27) = 2.569321 1.359626 Y(27) = -2.592133 -1.371698 Z(27) = -0.095327 -0.050445 X(28) = 10.664927 5.643636 Y(28) = -2.735310 -1.447464 Z(28) = -0.067634 -0.035791 X(29) = 8.482595 4.488796 Y(29) = -6.512973 -3.446517 Z(29) = 0.048046 0.025425 X(30) = 10.948974 5.793948 Y(30) = -5.317064 -2.813669 Z(30) = 0.019755 0.010454 X(31) = 12.162485 6.436110 Y(31) = -1.325316 -0.701327 Z(31) = -0.108287 -0.057303 X(32) = 12.738664 6.741011 Y(32) = -6.334615 -3.352134 Z(32) = 0.060988 0.032274 X(33) = 8.146067 4.310713 Y(33) = -8.544363 -4.521482 Z(33) = 0.115072 0.060894 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.24452 -0.00071 -0.00186 -2.24638 Y(1) -0.08067 0.00009 -0.00165 -0.08232 Z(1) 0.02576 -0.00021 0.00060 0.02636 X(2) -3.64221 -0.00003 -0.00170 -3.64390 Y(2) 0.03665 0.00024 -0.00031 0.03633 Z(2) 0.03790 -0.00028 0.00048 0.03838 X(3) -3.36402 -0.00003 0.00114 -3.36289 Y(3) 2.49616 -0.00015 -0.00074 2.49543 Z(3) 0.04111 -0.00050 -0.00169 0.03942 X(4) -4.23121 0.00022 -0.00012 -4.23133 Y(4) 1.30761 -0.00068 0.00029 1.30790 Z(4) 0.04400 0.00040 -0.00026 0.04375 X(5) -2.00372 0.00034 0.00091 -2.00281 Y(5) 2.31380 -0.00018 -0.00199 2.31182 Z(5) 0.02175 -0.00011 -0.00023 0.02153 X(6) -6.46104 0.00087 0.00010 -6.46094 Y(6) 1.14882 0.00030 0.00299 1.15181 Z(6) 0.06197 0.00016 0.00104 0.06301 X(7) -6.41427 -0.00035 0.00240 -6.41187 Y(7) 3.82943 0.00024 0.00237 3.83179 Z(7) 0.07251 0.00031 -0.00201 0.07050 X(8) -1.58044 -0.00027 -0.00309 -1.58353 Y(8) -1.26687 -0.00006 -0.00228 -1.26915 Z(8) 0.04666 0.00012 -0.00064 0.04602 X(9) -1.47458 0.00060 -0.00046 -1.47504 Y(9) 1.05722 -0.00010 -0.00256 1.05466 Z(9) 0.01203 0.00072 0.00209 0.01411 X(10) -3.88172 -0.00038 0.00404 -3.87767 Y(10) 4.68781 0.00012 -0.00025 4.68756 Z(10) 0.05805 -0.00064 -0.00444 0.05362 X(11) -5.53194 0.00058 0.00201 -5.52993 Y(11) 3.18798 -0.00098 0.00176 3.18975 Z(11) 0.06277 0.00098 -0.00188 0.06089 X(12) -1.27424 0.00033 0.00147 -1.27277 Y(12) 3.12455 -0.00004 -0.00246 3.12209 Z(12) 0.01060 -0.00003 -0.00011 0.01049 X(13) -4.24608 0.00041 -0.00323 -4.24931 Y(13) -0.87313 -0.00010 0.00074 -0.87238 Z(13) 0.04867 0.00002 0.00003 0.04869 X(14) -5.56693 -0.00026 0.00052 -5.56641 Y(14) 1.77043 0.00073 0.00195 1.77238 Z(14) 0.05717 -0.00088 -0.00104 0.05613 X(15) -4.20991 -0.00007 0.00252 -4.20740 Y(15) 3.64999 -0.00014 0.00028 3.65027 Z(15) 0.05471 -0.00085 -0.00361 0.05110 X(16) -0.44176 -0.00038 -0.00047 -0.44223 Y(16) 0.95580 -0.00003 -0.00328 0.95252 Z(16) -0.01947 0.00090 0.00284 -0.01663 X(17) -2.12375 -0.00017 -0.00370 -2.12745 Y(17) -2.11357 0.00059 -0.00183 -2.11540 Z(17) -0.04096 -0.00042 0.00094 -0.04003 X(18) -0.55115 -0.00099 -0.00328 -0.55443 Y(18) -1.32247 -0.00021 -0.00282 -1.32529 Z(18) -0.02422 0.00082 0.00002 -0.02420 X(19) 1.99793 0.00042 -0.00030 1.99763 Y(19) -0.12241 0.00024 0.00024 -0.12217 Z(19) -0.07664 0.00009 0.00310 -0.07354 X(20) 3.46804 -0.00001 -0.00048 3.46756 Y(20) -0.02357 0.00001 0.00048 -0.02309 Z(20) -0.08414 0.00021 0.00283 -0.08131 X(21) 3.52137 -0.00021 0.00046 3.52183 Y(21) -2.44934 0.00041 0.00044 -2.44890 Z(21) -0.01183 -0.00037 -0.00044 -0.01227 X(22) 4.21042 -0.00000 -0.00018 4.21024 Y(22) -1.16431 0.00019 0.00071 -1.16360 Z(22) -0.04963 -0.00032 0.00051 -0.04912 X(23) 2.10292 0.00078 0.00038 2.10331 Y(23) -2.45902 -0.00058 0.00009 -2.45893 Z(23) -0.01835 -0.00023 0.00039 -0.01796 X(24) 1.56928 -0.00083 -0.00009 1.56919 Y(24) -3.41827 0.00019 0.00022 -3.41804 Z(24) 0.00499 0.00042 -0.00061 0.00438 X(25) 3.89149 0.00016 -0.00095 3.89054 Y(25) 0.98227 -0.00047 0.00061 0.98289 Z(25) -0.11392 0.00065 0.00426 -0.10966 X(26) 1.31379 0.00022 -0.00015 1.31364 Y(26) 0.91667 0.00075 0.00039 0.91706 Z(26) -0.09167 -0.00068 0.00264 -0.08903 X(27) 1.35963 0.00026 0.00010 1.35972 Y(27) -1.37170 0.00036 0.00005 -1.37165 Z(27) -0.05044 0.00050 0.00248 -0.04796 X(28) 5.64364 0.00054 -0.00023 5.64341 Y(28) -1.44746 0.00040 0.00163 -1.44583 Z(28) -0.03579 0.00006 -0.00129 -0.03708 X(29) 4.48880 0.00028 0.00116 4.48995 Y(29) -3.44652 -0.00011 0.00099 -3.44552 Z(29) 0.02542 -0.00011 -0.00240 0.02303 X(30) 5.79395 0.00036 0.00085 5.79480 Y(30) -2.81367 -0.00026 0.00170 -2.81197 Z(30) 0.01045 -0.00054 -0.00340 0.00706 X(31) 6.43611 -0.00066 -0.00136 6.43475 Y(31) -0.70133 -0.00019 0.00257 -0.69875 Z(31) -0.05730 0.00017 -0.00100 -0.05831 X(32) 6.74101 -0.00019 0.00127 6.74228 Y(32) -3.35213 0.00029 0.00260 -3.34953 Z(32) 0.03227 0.00005 -0.00462 0.02765 X(33) 4.31071 0.00010 0.00166 4.31237 Y(33) -4.52148 -0.00033 0.00088 -4.52060 Z(33) 0.06089 -0.00040 -0.00304 0.05786 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 69 -856.99948489 -2.52e-06 1.20e-04 * 5.34e-05 o 8.73e-03 3.55e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2463792369 -0.0823214875 0.0263607780 C -3.6439035135 0.0363308093 0.0383784691 C -3.3628875393 2.4954252548 0.0394200309 C -4.2313265857 1.3078970545 0.0437451902 C -2.0028109522 2.3118175704 0.0215288412 H -6.4609352567 1.1518088801 0.0630130916 H -6.4118680555 3.8317926633 0.0705010002 N -1.5835259369 -1.2691547184 0.0460205588 N -1.4750392958 1.0546569699 0.0141145781 H -3.8776741850 4.6875618879 0.0536167318 C -5.5299313309 3.1897477394 0.0608925541 H -1.2727698973 3.1220905778 0.0104863609 H -4.2493145935 -0.8723830735 0.0486940557 C -5.5664148338 1.7723795043 0.0561260359 C -4.2073961700 3.6502654181 0.0510985262 H -0.4422296801 0.9525160586 -0.0166261077 H -2.1274505789 -2.1154025988 -0.0400263259 H -0.5544290481 -1.3252895248 -0.0242010091 C 1.9976344552 -0.1221724179 -0.0735388560 C 3.4675576164 -0.0230934946 -0.0813121055 C 3.5218263790 -2.4489011593 -0.0122673159 C 4.2102407504 -1.1636009863 -0.0491245551 C 2.1033070033 -2.4589321249 -0.0179569413 H 1.5691915703 -3.4180448900 0.0043795192 H 3.8905403021 0.9828873007 -0.1096606647 O 1.3136379641 0.9170600127 -0.0890299779 N 1.3597234112 -1.3716461900 -0.0479628215 C 5.6434112917 -1.4458338475 -0.0370818318 C 4.4899521472 -3.4455221192 0.0230279321 C 5.7947953219 -2.8119714619 0.0070550884 H 6.4347490250 -0.6987531699 -0.0583052629 H 6.7422764067 -3.3495311496 0.0276546349 H 4.3123709399 -4.5205986589 0.0578575080 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.246409345740 -0.082366850052 0.026396078082 C -3.643933622308 0.036285446810 0.038413769199 C -3.362917648085 2.495379892253 0.039455330994 C -4.231356694522 1.307851691949 0.043780490279 C -2.002841061026 2.311772207904 0.021564141345 H -6.460965365562 1.151763517550 0.063048391689 H -6.411898164294 3.831747300782 0.070536300265 N -1.583556045760 -1.269200080914 0.046055858923 N -1.475069404605 1.054611607389 0.014149878223 H -3.877704293848 4.687516525415 0.053652031864 C -5.529961439752 3.189702376897 0.060927854212 H -1.272800006110 3.122045215302 0.010521661031 H -4.249344702363 -0.872428436049 0.048729355844 C -5.566444942603 1.772334141754 0.056161335964 C -4.207426278793 3.650220055554 0.051133826325 H -0.442259788950 0.952470696124 -0.016590807581 H -2.127480687725 -2.115447961333 -0.039991025786 H -0.554459156891 -1.325334887333 -0.024165709004 C 1.997604346407 -0.122217780442 -0.073503555910 C 3.467527507549 -0.023138857076 -0.081276805373 C 3.521796270193 -2.448946521840 -0.012232015749 C 4.210210641554 -1.163646348802 -0.049089254963 C 2.103276894496 -2.458977487375 -0.017921641240 H 1.569161461433 -3.418090252508 0.004414819334 H 3.890510193290 0.982841938206 -0.109625364615 O 1.313607855260 0.917014650142 -0.088994677820 N 1.359693302367 -1.371691552472 -0.047927521347 C 5.643381182836 -1.445879210008 -0.037046531716 C 4.489922038387 -3.445567481729 0.023063232217 C 5.794765213110 -2.812016824387 0.007090388471 H 6.434718916143 -0.698798532398 -0.058269962786 H 6.742246297905 -3.349576512127 0.027689935027 H 4.312340831086 -4.520644021417 0.057892808061 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 18:11:21 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.246409345740 -0.082366850052 0.026396078082 12.000000000000 C -3.643933622308 0.036285446810 0.038413769199 12.000000000000 C -3.362917648085 2.495379892253 0.039455330994 12.000000000000 C -4.231356694522 1.307851691949 0.043780490279 12.000000000000 C -2.002841061026 2.311772207904 0.021564141345 12.000000000000 H -6.460965365562 1.151763517550 0.063048391689 1.007825032230 H -6.411898164294 3.831747300782 0.070536300265 1.007825032230 N -1.583556045760 -1.269200080914 0.046055858923 14.003074004430 N -1.475069404605 1.054611607389 0.014149878223 14.003074004430 H -3.877704293848 4.687516525415 0.053652031864 1.007825032230 C -5.529961439752 3.189702376897 0.060927854212 12.000000000000 H -1.272800006110 3.122045215302 0.010521661031 1.007825032230 H -4.249344702363 -0.872428436049 0.048729355844 1.007825032230 C -5.566444942603 1.772334141754 0.056161335964 12.000000000000 C -4.207426278793 3.650220055554 0.051133826325 12.000000000000 H -0.442259788950 0.952470696124 -0.016590807581 1.007825032230 H -2.127480687725 -2.115447961333 -0.039991025786 1.007825032230 H -0.554459156891 -1.325334887333 -0.024165709004 1.007825032230 C 1.997604346407 -0.122217780442 -0.073503555910 12.000000000000 C 3.467527507549 -0.023138857076 -0.081276805373 12.000000000000 C 3.521796270193 -2.448946521840 -0.012232015749 12.000000000000 C 4.210210641554 -1.163646348802 -0.049089254963 12.000000000000 C 2.103276894496 -2.458977487375 -0.017921641240 12.000000000000 H 1.569161461433 -3.418090252508 0.004414819334 1.007825032230 H 3.890510193290 0.982841938206 -0.109625364615 1.007825032230 O 1.313607855260 0.917014650142 -0.088994677820 15.994914619570 N 1.359693302367 -1.371691552472 -0.047927521347 14.003074004430 C 5.643381182836 -1.445879210008 -0.037046531716 12.000000000000 C 4.489922038387 -3.445567481729 0.023063232217 12.000000000000 C 5.794765213110 -2.812016824387 0.007090388471 12.000000000000 H 6.434718916143 -0.698798532398 -0.058269962786 1.007825032230 H 6.742246297905 -3.349576512127 0.027689935027 1.007825032230 H 4.312340831086 -4.520644021417 0.057892808061 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04851 B = 0.00392 C = 0.00362 [cm^-1] Rotational constants: A = 1454.33517 B = 117.38324 C = 108.62881 [MHz] Nuclear repulsion = 1324.646905714660534 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682291 Total Blocks = 5002 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.030 GiB; user supplied 45.817 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46916 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3272 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.077 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1846497708E-04. Reciprocal condition number of the overlap matrix is 6.9720079682E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -857.00006014929556 -8.57000e+02 2.35441e-05 @DF-RKS iter 1: -856.99948546007442 5.74689e-04 4.13069e-06 DIIS @DF-RKS iter 2: -856.99921250122725 2.72959e-04 4.32586e-05 DIIS @DF-RKS iter 3: -856.99948476656971 -2.72265e-04 5.08050e-06 DIIS @DF-RKS iter 4: -856.99948738937189 -2.62280e-06 1.07085e-06 DIIS @DF-RKS iter 5: -856.99948748711211 -9.77402e-08 5.22222e-07 DIIS @DF-RKS iter 6: -856.99948750422095 -1.71088e-08 2.04724e-07 DIIS @DF-RKS iter 7: -856.99948750644648 -2.22553e-09 9.08808e-08 DIIS @DF-RKS iter 8: -856.99948750721444 -7.67955e-10 2.37553e-08 DIIS @DF-RKS iter 9: -856.99948750727856 -6.41194e-11 7.87974e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000219257 ; deviation = 2.193e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135588 2A -14.379018 3A -14.343320 4A -14.336915 5A -10.297085 6A -10.275083 7A -10.255267 8A -10.235665 9A -10.221794 10A -10.218337 11A -10.217614 12A -10.209545 13A -10.208344 14A -10.201586 15A -10.186630 16A -10.184455 17A -10.176771 18A -10.170208 19A -10.164404 20A -10.159123 21A -1.047361 22A -0.992074 23A -0.938680 24A -0.905022 25A -0.883064 26A -0.850403 27A -0.787852 28A -0.767611 29A -0.748936 30A -0.739205 31A -0.693377 32A -0.680083 33A -0.644298 34A -0.635521 35A -0.604600 36A -0.590115 37A -0.571154 38A -0.564219 39A -0.541679 40A -0.537642 41A -0.513719 42A -0.498869 43A -0.493019 44A -0.479053 45A -0.473790 46A -0.455443 47A -0.448081 48A -0.439706 49A -0.437421 50A -0.432730 51A -0.431360 52A -0.406666 53A -0.401677 54A -0.386755 55A -0.384418 56A -0.369812 57A -0.367074 58A -0.361639 59A -0.351979 60A -0.334242 61A -0.331255 62A -0.319745 63A -0.297356 64A -0.278889 65A -0.268942 66A -0.250002 67A -0.237441 68A -0.214942 69A -0.153519 Virtual: 70A -0.139442 71A -0.035645 72A -0.025966 73A 0.025180 74A 0.031983 75A 0.055678 76A 0.059649 77A 0.070521 78A 0.079908 79A 0.087161 80A 0.089121 81A 0.097965 82A 0.101109 83A 0.107417 84A 0.117614 85A 0.118895 86A 0.135654 87A 0.145332 88A 0.150850 89A 0.161581 90A 0.167431 91A 0.168891 92A 0.197080 93A 0.203757 94A 0.222219 95A 0.235971 96A 0.248849 97A 0.253257 98A 0.268850 99A 0.282109 100A 0.286491 101A 0.297822 102A 0.306999 103A 0.318720 104A 0.323702 105A 0.347306 106A 0.371850 107A 0.381109 108A 0.386740 109A 0.393176 110A 0.402995 111A 0.413299 112A 0.415646 113A 0.424415 114A 0.431736 115A 0.441990 116A 0.453661 117A 0.460686 118A 0.471691 119A 0.473407 120A 0.477353 121A 0.483296 122A 0.483566 123A 0.489469 124A 0.494823 125A 0.500551 126A 0.504766 127A 0.510210 128A 0.510708 129A 0.512708 130A 0.520359 131A 0.522953 132A 0.539852 133A 0.540309 134A 0.547786 135A 0.551862 136A 0.563399 137A 0.564660 138A 0.583423 139A 0.587545 140A 0.596639 141A 0.597620 142A 0.606619 143A 0.614259 144A 0.618741 145A 0.619329 146A 0.630532 147A 0.643902 148A 0.652396 149A 0.662545 150A 0.677380 151A 0.682031 152A 0.683899 153A 0.694269 154A 0.698759 155A 0.702832 156A 0.704311 157A 0.717718 158A 0.721191 159A 0.725325 160A 0.735618 161A 0.758641 162A 0.771275 163A 0.802968 164A 0.812372 165A 0.814580 166A 0.831701 167A 0.836502 168A 0.848979 169A 0.857595 170A 0.867231 171A 0.876805 172A 0.885981 173A 0.891335 174A 0.899065 175A 0.913354 176A 0.920457 177A 0.922577 178A 0.926385 179A 0.942486 180A 0.956571 181A 0.962774 182A 0.965119 183A 0.990395 184A 0.993641 185A 1.002327 186A 1.009685 187A 1.015405 188A 1.019740 189A 1.030495 190A 1.035114 191A 1.039741 192A 1.040776 193A 1.047920 194A 1.053221 195A 1.060107 196A 1.064887 197A 1.084185 198A 1.100295 199A 1.113062 200A 1.118569 201A 1.129477 202A 1.150275 203A 1.157662 204A 1.175232 205A 1.184152 206A 1.186009 207A 1.191763 208A 1.198825 209A 1.228748 210A 1.242613 211A 1.244044 212A 1.291494 213A 1.301651 214A 1.314467 215A 1.323091 216A 1.346971 217A 1.365796 218A 1.383828 219A 1.392725 220A 1.405190 221A 1.417159 222A 1.423856 223A 1.437720 224A 1.443948 225A 1.453636 226A 1.471369 227A 1.475636 228A 1.495661 229A 1.499656 230A 1.510173 231A 1.514706 232A 1.524582 233A 1.528756 234A 1.540144 235A 1.545682 236A 1.555938 237A 1.559651 238A 1.561141 239A 1.575479 240A 1.591735 241A 1.597933 242A 1.612449 243A 1.615324 244A 1.620590 245A 1.628752 246A 1.634644 247A 1.638335 248A 1.662743 249A 1.673204 250A 1.678210 251A 1.683280 252A 1.685517 253A 1.687318 254A 1.692750 255A 1.696704 256A 1.704831 257A 1.735518 258A 1.739002 259A 1.745921 260A 1.746613 261A 1.778138 262A 1.782748 263A 1.782980 264A 1.795624 265A 1.801570 266A 1.805402 267A 1.818026 268A 1.819972 269A 1.829306 270A 1.852326 271A 1.869711 272A 1.872077 273A 1.878917 274A 1.884971 275A 1.902224 276A 1.905667 277A 1.934000 278A 1.937276 279A 1.963086 280A 1.983487 281A 2.010550 282A 2.026519 283A 2.037536 284A 2.047138 285A 2.057555 286A 2.060650 287A 2.070571 288A 2.082349 289A 2.093909 290A 2.108612 291A 2.119250 292A 2.135659 293A 2.142350 294A 2.150379 295A 2.164876 296A 2.171441 297A 2.180603 298A 2.196984 299A 2.208860 300A 2.224980 301A 2.241438 302A 2.251372 303A 2.256116 304A 2.269137 305A 2.286909 306A 2.313554 307A 2.372222 308A 2.382659 309A 2.397905 310A 2.423555 311A 2.436300 312A 2.442544 313A 2.456651 314A 2.460138 315A 2.466525 316A 2.480511 317A 2.495435 318A 2.503208 319A 2.506644 320A 2.532283 321A 2.545501 322A 2.591019 323A 2.611569 324A 2.624199 325A 2.659061 326A 2.687798 327A 2.704767 328A 2.712975 329A 2.766537 330A 2.806770 331A 2.808653 332A 2.819610 333A 2.880146 334A 2.934879 335A 2.963530 336A 3.003738 337A 3.019361 338A 3.040777 339A 3.215937 340A 3.261904 341A 3.301193 342A 3.345455 343A 3.391730 344A 3.507717 345A 3.559031 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99948750727856 => Energetics <= Nuclear Repulsion Energy = 1324.6469057146605337 One-Electron Energy = -3790.6598514558963871 Two-Electron Energy = 1706.9449085738524445 DFT Exchange-Correlation Energy = -97.9314503398950649 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994875072784453 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 : 3.7661955 -2.2836174 1.4825780 Dipole Y : -0.0847842 -1.4646279 -1.5494121 Dipole Z : -0.1265610 0.0818863 -0.0446747 Magnitude : 2.1449269 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 18:13:47 2023 Module time: user time = 144.76 seconds = 2.41 minutes system time = 0.72 seconds = 0.01 minutes total time = 146 seconds = 2.43 minutes Total time: user time = 16843.87 seconds = 280.73 minutes system time = 107.03 seconds = 1.78 minutes total time = 16978 seconds = 282.97 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 18:13:47 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.246409345740 -0.082366850052 0.026396078082 12.000000000000 C -3.643933622308 0.036285446810 0.038413769199 12.000000000000 C -3.362917648085 2.495379892253 0.039455330994 12.000000000000 C -4.231356694522 1.307851691949 0.043780490279 12.000000000000 C -2.002841061026 2.311772207904 0.021564141345 12.000000000000 H -6.460965365562 1.151763517550 0.063048391689 1.007825032230 H -6.411898164294 3.831747300782 0.070536300265 1.007825032230 N -1.583556045760 -1.269200080914 0.046055858923 14.003074004430 N -1.475069404605 1.054611607389 0.014149878223 14.003074004430 H -3.877704293848 4.687516525415 0.053652031864 1.007825032230 C -5.529961439752 3.189702376897 0.060927854212 12.000000000000 H -1.272800006110 3.122045215302 0.010521661031 1.007825032230 H -4.249344702363 -0.872428436049 0.048729355844 1.007825032230 C -5.566444942603 1.772334141754 0.056161335964 12.000000000000 C -4.207426278793 3.650220055554 0.051133826325 12.000000000000 H -0.442259788950 0.952470696124 -0.016590807581 1.007825032230 H -2.127480687725 -2.115447961333 -0.039991025786 1.007825032230 H -0.554459156891 -1.325334887333 -0.024165709004 1.007825032230 C 1.997604346407 -0.122217780442 -0.073503555910 12.000000000000 C 3.467527507549 -0.023138857076 -0.081276805373 12.000000000000 C 3.521796270193 -2.448946521840 -0.012232015749 12.000000000000 C 4.210210641554 -1.163646348802 -0.049089254963 12.000000000000 C 2.103276894496 -2.458977487375 -0.017921641240 12.000000000000 H 1.569161461433 -3.418090252508 0.004414819334 1.007825032230 H 3.890510193290 0.982841938206 -0.109625364615 1.007825032230 O 1.313607855260 0.917014650142 -0.088994677820 15.994914619570 N 1.359693302367 -1.371691552472 -0.047927521347 14.003074004430 C 5.643381182836 -1.445879210008 -0.037046531716 12.000000000000 C 4.489922038387 -3.445567481729 0.023063232217 12.000000000000 C 5.794765213110 -2.812016824387 0.007090388471 12.000000000000 H 6.434718916143 -0.698798532398 -0.058269962786 1.007825032230 H 6.742246297905 -3.349576512127 0.027689935027 1.007825032230 H 4.312340831086 -4.520644021417 0.057892808061 1.007825032230 Nuclear repulsion = 1324.646905714660534 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682291 Total Blocks = 5002 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000066731924 -0.000014053814 -0.000050044117 2 -0.000008218429 -0.000043225174 0.000076958370 3 0.000023295732 -0.000051910548 0.000075519316 4 0.000002938006 -0.000022715205 0.000027824839 5 -0.000043765538 0.000019347765 -0.000037122032 6 0.000044753569 0.000050827424 0.000022827178 7 -0.000005785217 -0.000047650963 -0.000030619243 8 -0.000116700654 -0.000033920650 -0.000047706266 9 -0.000074543581 -0.000004891664 0.000042726431 10 0.000062888237 -0.000052048623 0.000086160847 11 -0.000025762595 0.000027416880 0.000033347297 12 -0.000062278577 0.000052983308 0.000011000821 13 -0.000100820214 0.000067181766 -0.000007240493 14 -0.000036504719 -0.000035593960 -0.000070384416 15 0.000011754440 0.000027296640 -0.000043298969 16 0.000048288686 0.000003871246 -0.000090983826 17 0.000092187315 0.000048533716 0.000069626743 18 0.000060246715 0.000021083780 -0.000132412177 19 -0.000049479792 -0.000042821394 0.000099168877 20 0.000000004905 -0.000030180874 -0.000049325135 21 0.000044519716 -0.000012056786 0.000068490157 22 0.000056062419 -0.000039301435 0.000019300363 23 0.000003814733 0.000022460872 -0.000044426716 24 -0.000003172631 -0.000039104757 -0.000053464619 25 -0.000067509298 0.000005385109 -0.000054912342 26 0.000052202319 0.000022756960 -0.000003683487 27 0.000053496782 -0.000031509587 -0.000015994107 28 -0.000072056447 -0.000004877584 0.000004790870 29 0.000000511187 0.000059404703 0.000055375001 30 0.000036124262 -0.000035336474 -0.000024287021 31 -0.000057017839 -0.000022202774 -0.000013321170 32 -0.000020800811 0.000030051051 0.000012114178 33 -0.000027763879 0.000041495492 0.000062971682 *** tstop() called on luna74.fzu.cz at Fri Apr 14 18:14:50 2023 Module time: user time = 63.15 seconds = 1.05 minutes system time = 0.63 seconds = 0.01 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 16907.02 seconds = 281.78 minutes system time = 107.66 seconds = 1.79 minutes total time = 17041 seconds = 284.02 minutes ----------------------------------------- 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 -4.24509843 -0.15565079 0.04988136 6.000000 12.000000 -6.88603657 0.06856956 0.07259150 6.000000 12.000000 -6.35499334 4.71558458 0.07455977 6.000000 12.000000 -7.99610529 2.47148151 0.08273314 6.000000 12.000000 -3.78482108 4.36861634 0.04075032 1.000000 1.007825 -12.20945505 2.17651761 0.11914419 1.000000 1.007825 -12.11673147 7.24095298 0.13329429 7.000000 14.003074 -2.99248723 -2.39844055 0.08703296 7.000000 14.003074 -2.78747719 1.99292711 0.02673939 1.000000 1.007825 -7.32779911 8.85812244 0.10138765 6.000000 12.000000 -10.45011261 6.02766391 0.11513696 1.000000 1.007825 -2.40524342 5.89981041 0.01988306 1.000000 1.007825 -8.03009770 -1.64865081 0.09208514 6.000000 12.000000 -10.51905643 3.34922613 0.10612954 6.000000 12.000000 -7.95088336 6.89791620 0.09662893 1.000000 1.007825 -0.83574988 1.79990876 -0.03135208 1.000000 1.007825 -4.02035584 -3.99761728 -0.07557209 1.000000 1.007825 -1.04777595 -2.50451996 -0.04566657 6.000000 12.000000 3.77492512 -0.23095813 -0.13890159 6.000000 12.000000 6.55267732 -0.04372610 -0.15359090 6.000000 12.000000 6.65523042 -4.62783822 -0.02311516 6.000000 12.000000 7.95614504 -2.19897291 -0.09276525 6.000000 12.000000 3.97461730 -4.64679400 -0.03386699 1.000000 1.007825 2.96528541 -6.45925445 0.00834280 1.000000 1.007825 7.35199875 1.85730209 -0.20716192 8.000000 15.994915 2.48235908 1.73290654 -0.16817557 7.000000 14.003074 2.56944796 -2.59212136 -0.09056989 6.000000 12.000000 10.66444486 -2.73231572 -0.07000780 6.000000 12.000000 8.48472298 -6.51117889 0.04358319 6.000000 12.000000 10.95051921 -5.31394166 0.01339889 1.000000 1.007825 12.15985645 -1.32053784 -0.11011427 1.000000 1.007825 12.74099897 -6.32978224 0.05232639 1.000000 1.007825 8.14914313 -8.54277911 0.10940155 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.245098 -2.246409 Y(1) = -0.155651 -0.082367 Z(1) = 0.049881 0.026396 X(2) = -6.886037 -3.643934 Y(2) = 0.068570 0.036285 Z(2) = 0.072592 0.038414 X(3) = -6.354993 -3.362918 Y(3) = 4.715585 2.495380 Z(3) = 0.074560 0.039455 X(4) = -7.996105 -4.231357 Y(4) = 2.471482 1.307852 Z(4) = 0.082733 0.043780 X(5) = -3.784821 -2.002841 Y(5) = 4.368616 2.311772 Z(5) = 0.040750 0.021564 X(6) = -12.209455 -6.460965 Y(6) = 2.176518 1.151764 Z(6) = 0.119144 0.063048 X(7) = -12.116731 -6.411898 Y(7) = 7.240953 3.831747 Z(7) = 0.133294 0.070536 X(8) = -2.992487 -1.583556 Y(8) = -2.398441 -1.269200 Z(8) = 0.087033 0.046056 X(9) = -2.787477 -1.475069 Y(9) = 1.992927 1.054612 Z(9) = 0.026739 0.014150 X(10) = -7.327799 -3.877704 Y(10) = 8.858122 4.687517 Z(10) = 0.101388 0.053652 X(11) = -10.450113 -5.529961 Y(11) = 6.027664 3.189702 Z(11) = 0.115137 0.060928 X(12) = -2.405243 -1.272800 Y(12) = 5.899810 3.122045 Z(12) = 0.019883 0.010522 X(13) = -8.030098 -4.249345 Y(13) = -1.648651 -0.872428 Z(13) = 0.092085 0.048729 X(14) = -10.519056 -5.566445 Y(14) = 3.349226 1.772334 Z(14) = 0.106130 0.056161 X(15) = -7.950883 -4.207426 Y(15) = 6.897916 3.650220 Z(15) = 0.096629 0.051134 X(16) = -0.835750 -0.442260 Y(16) = 1.799909 0.952471 Z(16) = -0.031352 -0.016591 X(17) = -4.020356 -2.127481 Y(17) = -3.997617 -2.115448 Z(17) = -0.075572 -0.039991 X(18) = -1.047776 -0.554459 Y(18) = -2.504520 -1.325335 Z(18) = -0.045667 -0.024166 X(19) = 3.774925 1.997604 Y(19) = -0.230958 -0.122218 Z(19) = -0.138902 -0.073504 X(20) = 6.552677 3.467528 Y(20) = -0.043726 -0.023139 Z(20) = -0.153591 -0.081277 X(21) = 6.655230 3.521796 Y(21) = -4.627838 -2.448947 Z(21) = -0.023115 -0.012232 X(22) = 7.956145 4.210211 Y(22) = -2.198973 -1.163646 Z(22) = -0.092765 -0.049089 X(23) = 3.974617 2.103277 Y(23) = -4.646794 -2.458977 Z(23) = -0.033867 -0.017922 X(24) = 2.965285 1.569161 Y(24) = -6.459254 -3.418090 Z(24) = 0.008343 0.004415 X(25) = 7.351999 3.890510 Y(25) = 1.857302 0.982842 Z(25) = -0.207162 -0.109625 X(26) = 2.482359 1.313608 Y(26) = 1.732907 0.917015 Z(26) = -0.168176 -0.088995 X(27) = 2.569448 1.359693 Y(27) = -2.592121 -1.371692 Z(27) = -0.090570 -0.047928 X(28) = 10.664445 5.643381 Y(28) = -2.732316 -1.445879 Z(28) = -0.070008 -0.037047 X(29) = 8.484723 4.489922 Y(29) = -6.511179 -3.445567 Z(29) = 0.043583 0.023063 X(30) = 10.950519 5.794765 Y(30) = -5.313942 -2.812017 Z(30) = 0.013399 0.007090 X(31) = 12.159856 6.434719 Y(31) = -1.320538 -0.698799 Z(31) = -0.110114 -0.058270 X(32) = 12.740999 6.742246 Y(32) = -6.329782 -3.349577 Z(32) = 0.052326 0.027690 X(33) = 8.149143 4.312341 Y(33) = -8.542779 -4.520644 Z(33) = 0.109402 0.057893 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.24641 -0.00055 -0.00102 -2.24743 Y(1) -0.08237 0.00012 -0.00098 -0.08334 Z(1) 0.02640 0.00041 0.00050 0.02690 X(2) -3.64393 0.00007 -0.00087 -3.64480 Y(2) 0.03629 0.00036 -0.00014 0.03615 Z(2) 0.03841 -0.00063 -0.00026 0.03816 X(3) -3.36292 -0.00019 0.00074 -3.36218 Y(3) 2.49538 0.00043 -0.00035 2.49503 Z(3) 0.03946 -0.00062 -0.00113 0.03833 X(4) -4.23136 -0.00002 -0.00003 -4.23139 Y(4) 1.30785 0.00019 0.00020 1.30805 Z(4) 0.04378 -0.00023 -0.00052 0.04326 X(5) -2.00284 0.00036 0.00066 -2.00218 Y(5) 2.31177 -0.00016 -0.00125 2.31052 Z(5) 0.02156 0.00031 -0.00000 0.02156 X(6) -6.46097 -0.00037 -0.00009 -6.46106 Y(6) 1.15176 -0.00042 0.00144 1.15320 Z(6) 0.06305 -0.00019 0.00012 0.06317 X(7) -6.41190 0.00005 0.00164 -6.41026 Y(7) 3.83175 0.00039 0.00150 3.83325 Z(7) 0.07054 0.00025 -0.00074 0.06979 X(8) -1.58356 0.00096 -0.00170 -1.58526 Y(8) -1.26920 0.00028 -0.00138 -1.27058 Z(8) 0.04606 0.00039 0.00002 0.04607 X(9) -1.47507 0.00061 -0.00020 -1.47527 Y(9) 1.05461 0.00004 -0.00155 1.05306 Z(9) 0.01415 -0.00035 0.00086 0.01501 X(10) -3.87770 -0.00052 0.00192 -3.87579 Y(10) 4.68752 0.00043 -0.00002 4.68750 Z(10) 0.05365 -0.00071 -0.00261 0.05104 X(11) -5.52996 0.00021 0.00121 -5.52875 Y(11) 3.18970 -0.00023 0.00093 3.19063 Z(11) 0.06093 -0.00027 -0.00106 0.05986 X(12) -1.27280 0.00051 0.00132 -1.27148 Y(12) 3.12205 -0.00044 -0.00186 3.12019 Z(12) 0.01052 -0.00009 -0.00020 0.01032 X(13) -4.24934 0.00083 -0.00106 -4.25040 Y(13) -0.87243 -0.00055 -0.00007 -0.87250 Z(13) 0.04873 0.00006 -0.00023 0.04850 X(14) -5.56644 0.00030 0.00030 -5.56615 Y(14) 1.77233 0.00029 0.00100 1.77333 Z(14) 0.05616 0.00058 -0.00016 0.05600 X(15) -4.20743 -0.00010 0.00145 -4.20597 Y(15) 3.65022 -0.00022 0.00012 3.65034 Z(15) 0.05113 0.00036 -0.00152 0.04961 X(16) -0.44226 -0.00040 -0.00027 -0.44253 Y(16) 0.95247 -0.00003 -0.00203 0.95044 Z(16) -0.01659 0.00075 0.00202 -0.01457 X(17) -2.12748 -0.00076 -0.00226 -2.12975 Y(17) -2.11545 -0.00040 -0.00121 -2.11666 Z(17) -0.03999 -0.00057 0.00107 -0.03892 X(18) -0.55446 -0.00050 -0.00176 -0.55622 Y(18) -1.32533 -0.00017 -0.00175 -1.32709 Z(18) -0.02417 0.00109 0.00123 -0.02294 X(19) 1.99760 0.00041 -0.00016 1.99745 Y(19) -0.12222 0.00035 0.00033 -0.12189 Z(19) -0.07350 -0.00082 0.00140 -0.07211 X(20) 3.46753 -0.00000 -0.00022 3.46730 Y(20) -0.02314 0.00025 0.00047 -0.02267 Z(20) -0.08128 0.00041 0.00169 -0.07959 X(21) 3.52180 -0.00037 -0.00000 3.52179 Y(21) -2.44895 0.00010 0.00028 -2.44866 Z(21) -0.01223 -0.00056 -0.00049 -0.01273 X(22) 4.21021 -0.00046 -0.00019 4.21002 Y(22) -1.16365 0.00032 0.00048 -1.16317 Z(22) -0.04909 -0.00016 0.00022 -0.04887 X(23) 2.10328 -0.00003 -0.00006 2.10322 Y(23) -2.45898 -0.00019 0.00030 -2.45868 Z(23) -0.01792 0.00037 0.00041 -0.01751 X(24) 1.56916 0.00003 -0.00006 1.56910 Y(24) -3.41809 0.00032 0.00034 -3.41775 Z(24) 0.00441 0.00044 -0.00006 0.00435 X(25) 3.89051 0.00056 -0.00024 3.89027 Y(25) 0.98284 -0.00004 0.00047 0.98332 Z(25) -0.10963 0.00045 0.00263 -0.10699 X(26) 1.31361 -0.00043 -0.00049 1.31312 Y(26) 0.91701 -0.00019 0.00013 0.91715 Z(26) -0.08899 0.00003 0.00127 -0.08772 X(27) 1.35969 -0.00044 -0.00018 1.35952 Y(27) -1.37169 0.00026 0.00027 -1.37143 Z(27) -0.04793 0.00013 0.00136 -0.04657 X(28) 5.64338 0.00059 0.00001 5.64339 Y(28) -1.44588 0.00004 0.00097 -1.44491 Z(28) -0.03705 -0.00004 -0.00057 -0.03761 X(29) 4.48992 -0.00000 0.00035 4.49027 Y(29) -3.44557 -0.00049 0.00046 -3.44511 Z(29) 0.02306 -0.00046 -0.00171 0.02135 X(30) 5.79477 -0.00030 0.00028 5.79504 Y(30) -2.81202 0.00029 0.00096 -2.81106 Z(30) 0.00709 0.00020 -0.00163 0.00546 X(31) 6.43472 0.00047 -0.00035 6.43437 Y(31) -0.69880 0.00018 0.00146 -0.69734 Z(31) -0.05827 0.00011 -0.00030 -0.05857 X(32) 6.74225 0.00017 0.00048 6.74272 Y(32) -3.34958 -0.00025 0.00123 -3.34835 Z(32) 0.02769 -0.00010 -0.00266 0.02503 X(33) 4.31234 0.00023 0.00083 4.31317 Y(33) -4.52064 -0.00034 0.00031 -4.52034 Z(33) 0.05789 -0.00052 -0.00201 0.05588 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 70 -856.99948751 -2.61e-06 1.32e-04 * 4.88e-05 o 5.03e-03 2.03e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2474333696 -0.0833425183 0.0268985392 C -3.6447986912 0.0361454523 0.0381551842 C -3.3621795693 2.4950283941 0.0383265902 C -4.2313874872 1.3080508290 0.0432626077 C -2.0021780665 2.3105190093 0.0215630353 H -6.4610567441 1.1532016944 0.0631727110 H -6.4102564717 3.8332463222 0.0697939188 N -1.5852595099 -1.2705776980 0.0460727303 N -1.4752663403 1.0530639548 0.0150091655 H -3.8757870569 4.6874998271 0.0510394132 C -5.5287509440 3.1906348131 0.0598638313 H -1.2714787173 3.1201896785 0.0103185796 H -4.2503998587 -0.8725020233 0.0484988847 C -5.5661450121 1.7733294604 0.0560017669 C -4.2059726388 3.6503362000 0.0496112012 H -0.4425298014 0.9504441416 -0.0145715353 H -2.1297456689 -2.1166553139 -0.0389220785 H -0.5562172432 -1.3270856104 -0.0229379349 C 1.9974476116 -0.1218896863 -0.0721078783 C 3.4673045155 -0.0226666625 -0.0795863199 C 3.5217941558 -2.4486617015 -0.0127255618 C 4.2100215432 -1.1631672057 -0.0488700292 C 2.1032155444 -2.4586769792 -0.0175094375 H 1.5691044644 -3.4177494304 0.0043500691 H 3.8902716857 0.9833168559 -0.1069906623 O 1.3131158642 0.9171457095 -0.0877221650 N 1.3595172387 -1.3714256404 -0.0465710364 C 5.6433897673 -1.4449070485 -0.0376144600 C 4.4902723948 -3.4451080256 0.0213538649 C 5.7950412542 -2.8110586553 0.0054591976 H 6.4343737542 -0.6973429565 -0.0585691197 H 6.7427228290 -3.3483466397 0.0250291144 H 4.3131681964 -4.5203352006 0.0558844854 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.247404992358 -0.083380522440 0.026929541033 C -3.644770313933 0.036107448159 0.038186186028 C -3.362151192095 2.494990389988 0.038357592054 C -4.231359109930 1.308012824880 0.043293609583 C -2.002149689243 2.310481005193 0.021594037135 H -6.461028366854 1.153163690269 0.063203712851 H -6.410228094412 3.833208318048 0.069824920634 N -1.585231132675 -1.270615702170 0.046103732210 N -1.475237963005 1.053025950660 0.015040167409 H -3.875758679664 4.687461823008 0.051070415037 C -5.528722566751 3.190596808913 0.059894833176 H -1.271450340051 3.120151674354 0.010349581441 H -4.250371481418 -0.872540027401 0.048529886543 C -5.566116634875 1.773291456239 0.056032768743 C -4.205944261508 3.650298195864 0.049642203083 H -0.442501424157 0.950406137442 -0.014540533421 H -2.129717291650 -2.116693318080 -0.038891076648 H -0.556188865954 -1.327123614583 -0.022906933048 C 1.997475988890 -0.121927690396 -0.072076876462 C 3.467332892800 -0.022704666607 -0.079555318041 C 3.521822533096 -2.448699705613 -0.012694559890 C 4.210049920414 -1.163205209861 -0.048839027329 C 2.103243921673 -2.458714983292 -0.017478435604 H 1.569132841689 -3.417787434555 0.004381070951 H 3.890300062966 0.983278851762 -0.106959660478 O 1.313144241436 0.917107705356 -0.087691163172 N 1.359545615999 -1.371463644497 -0.046540034553 C 5.643418144601 -1.444945052616 -0.037583458183 C 4.490300772100 -3.445146029748 0.021384866743 C 5.795069631451 -2.811096659396 0.005490199476 H 6.434402131422 -0.697380960606 -0.058538117795 H 6.742751206266 -3.348384643873 0.025060116279 H 4.313196573628 -4.520373204718 0.055915487248 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 18:14:51 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.247404992358 -0.083380522440 0.026929541033 12.000000000000 C -3.644770313933 0.036107448159 0.038186186028 12.000000000000 C -3.362151192095 2.494990389988 0.038357592054 12.000000000000 C -4.231359109930 1.308012824880 0.043293609583 12.000000000000 C -2.002149689243 2.310481005193 0.021594037135 12.000000000000 H -6.461028366854 1.153163690269 0.063203712851 1.007825032230 H -6.410228094412 3.833208318048 0.069824920634 1.007825032230 N -1.585231132675 -1.270615702170 0.046103732210 14.003074004430 N -1.475237963005 1.053025950660 0.015040167409 14.003074004430 H -3.875758679664 4.687461823008 0.051070415037 1.007825032230 C -5.528722566751 3.190596808913 0.059894833176 12.000000000000 H -1.271450340051 3.120151674354 0.010349581441 1.007825032230 H -4.250371481418 -0.872540027401 0.048529886543 1.007825032230 C -5.566116634875 1.773291456239 0.056032768743 12.000000000000 C -4.205944261508 3.650298195864 0.049642203083 12.000000000000 H -0.442501424157 0.950406137442 -0.014540533421 1.007825032230 H -2.129717291650 -2.116693318080 -0.038891076648 1.007825032230 H -0.556188865954 -1.327123614583 -0.022906933048 1.007825032230 C 1.997475988890 -0.121927690396 -0.072076876462 12.000000000000 C 3.467332892800 -0.022704666607 -0.079555318041 12.000000000000 C 3.521822533096 -2.448699705613 -0.012694559890 12.000000000000 C 4.210049920414 -1.163205209861 -0.048839027329 12.000000000000 C 2.103243921673 -2.458714983292 -0.017478435604 12.000000000000 H 1.569132841689 -3.417787434555 0.004381070951 1.007825032230 H 3.890300062966 0.983278851762 -0.106959660478 1.007825032230 O 1.313144241436 0.917107705356 -0.087691163172 15.994914619570 N 1.359545615999 -1.371463644497 -0.046540034553 14.003074004430 C 5.643418144601 -1.444945052616 -0.037583458183 12.000000000000 C 4.490300772100 -3.445146029748 0.021384866743 12.000000000000 C 5.795069631451 -2.811096659396 0.005490199476 12.000000000000 H 6.434402131422 -0.697380960606 -0.058538117795 1.007825032230 H 6.742751206266 -3.348384643873 0.025060116279 1.007825032230 H 4.313196573628 -4.520373204718 0.055915487248 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04849 B = 0.00392 C = 0.00362 [cm^-1] Rotational constants: A = 1453.72153 B = 117.39858 C = 108.63782 [MHz] Nuclear repulsion = 1324.647944003373823 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682291 Total Blocks = 4998 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.031 GiB; user supplied 45.817 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46916 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3172 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.078 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1834229473E-04. Reciprocal condition number of the overlap matrix is 6.9698036422E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99931499238085 -8.56999e+02 1.26254e-05 @DF-RKS iter 1: -856.99948714426762 -1.72152e-04 3.82552e-06 DIIS @DF-RKS iter 2: -856.99913484034323 3.52304e-04 4.88038e-05 DIIS @DF-RKS iter 3: -856.99948894628074 -3.54106e-04 1.95341e-06 DIIS @DF-RKS iter 4: -856.99948915665618 -2.10375e-07 8.49724e-07 DIIS @DF-RKS iter 5: -856.99948919836913 -4.17130e-08 3.54547e-07 DIIS @DF-RKS iter 6: -856.99948920663257 -8.26344e-09 9.73625e-08 DIIS @DF-RKS iter 7: -856.99948920715735 -5.24778e-10 3.84385e-08 DIIS @DF-RKS iter 8: -856.99948920727479 -1.17439e-10 1.17675e-08 DIIS @DF-RKS iter 9: -856.99948920727843 -3.63798e-12 4.20171e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000229489 ; deviation = 2.295e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135584 2A -14.378992 3A -14.343369 4A -14.336925 5A -10.297079 6A -10.275069 7A -10.255268 8A -10.235648 9A -10.221842 10A -10.218337 11A -10.217624 12A -10.209571 13A -10.208365 14A -10.201626 15A -10.186619 16A -10.184440 17A -10.176759 18A -10.170181 19A -10.164381 20A -10.159105 21A -1.047351 22A -0.992090 23A -0.938654 24A -0.905039 25A -0.883032 26A -0.850406 27A -0.787857 28A -0.767630 29A -0.748926 30A -0.739188 31A -0.693369 32A -0.680087 33A -0.644283 34A -0.635529 35A -0.604598 36A -0.590120 37A -0.571154 38A -0.564217 39A -0.541666 40A -0.537662 41A -0.513703 42A -0.498855 43A -0.493018 44A -0.479069 45A -0.473806 46A -0.455430 47A -0.448076 48A -0.439696 49A -0.437436 50A -0.432716 51A -0.431374 52A -0.406666 53A -0.401655 54A -0.386738 55A -0.384422 56A -0.369799 57A -0.367076 58A -0.361631 59A -0.351977 60A -0.334234 61A -0.331250 62A -0.319752 63A -0.297348 64A -0.278887 65A -0.268955 66A -0.250006 67A -0.237449 68A -0.214925 69A -0.153516 Virtual: 70A -0.139443 71A -0.035643 72A -0.025947 73A 0.025168 74A 0.032005 75A 0.055641 76A 0.059617 77A 0.070509 78A 0.079891 79A 0.087137 80A 0.089163 81A 0.097994 82A 0.101111 83A 0.107402 84A 0.117600 85A 0.118880 86A 0.135681 87A 0.145312 88A 0.150834 89A 0.161552 90A 0.167459 91A 0.168895 92A 0.197061 93A 0.203719 94A 0.222161 95A 0.235956 96A 0.248887 97A 0.253265 98A 0.268828 99A 0.282128 100A 0.286482 101A 0.297803 102A 0.307007 103A 0.318766 104A 0.323722 105A 0.347222 106A 0.371888 107A 0.381130 108A 0.386730 109A 0.393183 110A 0.403012 111A 0.413290 112A 0.415639 113A 0.424406 114A 0.431740 115A 0.441994 116A 0.453666 117A 0.460648 118A 0.471683 119A 0.473408 120A 0.477310 121A 0.483280 122A 0.483568 123A 0.489445 124A 0.494820 125A 0.500540 126A 0.504767 127A 0.510232 128A 0.510725 129A 0.512716 130A 0.520340 131A 0.522948 132A 0.539855 133A 0.540314 134A 0.547735 135A 0.551857 136A 0.563403 137A 0.564651 138A 0.583454 139A 0.587554 140A 0.596644 141A 0.597600 142A 0.606590 143A 0.614251 144A 0.618732 145A 0.619308 146A 0.630507 147A 0.643914 148A 0.652406 149A 0.662530 150A 0.677334 151A 0.682022 152A 0.683890 153A 0.694257 154A 0.698760 155A 0.702914 156A 0.704330 157A 0.717736 158A 0.721227 159A 0.725295 160A 0.735646 161A 0.758677 162A 0.771232 163A 0.803069 164A 0.812461 165A 0.814580 166A 0.831697 167A 0.836531 168A 0.848967 169A 0.857561 170A 0.867298 171A 0.876782 172A 0.885935 173A 0.891348 174A 0.899069 175A 0.913360 176A 0.920486 177A 0.922612 178A 0.926406 179A 0.942524 180A 0.956472 181A 0.962743 182A 0.965083 183A 0.990473 184A 0.993619 185A 1.002367 186A 1.009693 187A 1.015274 188A 1.019677 189A 1.030510 190A 1.035215 191A 1.039666 192A 1.040915 193A 1.047839 194A 1.053249 195A 1.060085 196A 1.064900 197A 1.084426 198A 1.100315 199A 1.113069 200A 1.118505 201A 1.129461 202A 1.150138 203A 1.157646 204A 1.175301 205A 1.184136 206A 1.186109 207A 1.191684 208A 1.198543 209A 1.228696 210A 1.242530 211A 1.244015 212A 1.291413 213A 1.301717 214A 1.314470 215A 1.323023 216A 1.346960 217A 1.365777 218A 1.383825 219A 1.392718 220A 1.405034 221A 1.417172 222A 1.423832 223A 1.437697 224A 1.443957 225A 1.453719 226A 1.471347 227A 1.475631 228A 1.495613 229A 1.499614 230A 1.510211 231A 1.514749 232A 1.524613 233A 1.528751 234A 1.540170 235A 1.545673 236A 1.555951 237A 1.559708 238A 1.561225 239A 1.575446 240A 1.591810 241A 1.597886 242A 1.612465 243A 1.615239 244A 1.620488 245A 1.628767 246A 1.634637 247A 1.638369 248A 1.662790 249A 1.673229 250A 1.678169 251A 1.683237 252A 1.685434 253A 1.687233 254A 1.692648 255A 1.696613 256A 1.704810 257A 1.735538 258A 1.738970 259A 1.745884 260A 1.746553 261A 1.778139 262A 1.782730 263A 1.783048 264A 1.795628 265A 1.801607 266A 1.805386 267A 1.818057 268A 1.819986 269A 1.829260 270A 1.852480 271A 1.869702 272A 1.872111 273A 1.878960 274A 1.884978 275A 1.902136 276A 1.905660 277A 1.933874 278A 1.937208 279A 1.963090 280A 1.983537 281A 2.010499 282A 2.026485 283A 2.037462 284A 2.047148 285A 2.057483 286A 2.060680 287A 2.070564 288A 2.082406 289A 2.093884 290A 2.108561 291A 2.119314 292A 2.135610 293A 2.142379 294A 2.150456 295A 2.164940 296A 2.171339 297A 2.180679 298A 2.196995 299A 2.208970 300A 2.225006 301A 2.241441 302A 2.251358 303A 2.256009 304A 2.268960 305A 2.286875 306A 2.313219 307A 2.372171 308A 2.382640 309A 2.397783 310A 2.423513 311A 2.436086 312A 2.442482 313A 2.456642 314A 2.460113 315A 2.466442 316A 2.480529 317A 2.495594 318A 2.503130 319A 2.506571 320A 2.532255 321A 2.545450 322A 2.590763 323A 2.611570 324A 2.624228 325A 2.659023 326A 2.687719 327A 2.704682 328A 2.712971 329A 2.766666 330A 2.806761 331A 2.808815 332A 2.819632 333A 2.880132 334A 2.934908 335A 2.963567 336A 3.003827 337A 3.019532 338A 3.040769 339A 3.215745 340A 3.261957 341A 3.301366 342A 3.345132 343A 3.391724 344A 3.507661 345A 3.559212 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99948920727843 => Energetics <= Nuclear Repulsion Energy = 1324.6479440033738229 One-Electron Energy = -3790.6622059764158621 Two-Electron Energy = 1706.9460851671690307 DFT Exchange-Correlation Energy = -97.9313124014053216 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994892072785433 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 : 3.7660671 -2.2831707 1.4828964 Dipole Y : -0.0856115 -1.4652543 -1.5508658 Dipole Z : -0.1241828 0.0806263 -0.0435565 Magnitude : 2.1461742 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 18:17:16 2023 Module time: user time = 144.73 seconds = 2.41 minutes system time = 0.72 seconds = 0.01 minutes total time = 145 seconds = 2.42 minutes Total time: user time = 17052.03 seconds = 284.20 minutes system time = 108.38 seconds = 1.81 minutes total time = 17187 seconds = 286.45 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 18:17:16 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.247404992358 -0.083380522440 0.026929541033 12.000000000000 C -3.644770313933 0.036107448159 0.038186186028 12.000000000000 C -3.362151192095 2.494990389988 0.038357592054 12.000000000000 C -4.231359109930 1.308012824880 0.043293609583 12.000000000000 C -2.002149689243 2.310481005193 0.021594037135 12.000000000000 H -6.461028366854 1.153163690269 0.063203712851 1.007825032230 H -6.410228094412 3.833208318048 0.069824920634 1.007825032230 N -1.585231132675 -1.270615702170 0.046103732210 14.003074004430 N -1.475237963005 1.053025950660 0.015040167409 14.003074004430 H -3.875758679664 4.687461823008 0.051070415037 1.007825032230 C -5.528722566751 3.190596808913 0.059894833176 12.000000000000 H -1.271450340051 3.120151674354 0.010349581441 1.007825032230 H -4.250371481418 -0.872540027401 0.048529886543 1.007825032230 C -5.566116634875 1.773291456239 0.056032768743 12.000000000000 C -4.205944261508 3.650298195864 0.049642203083 12.000000000000 H -0.442501424157 0.950406137442 -0.014540533421 1.007825032230 H -2.129717291650 -2.116693318080 -0.038891076648 1.007825032230 H -0.556188865954 -1.327123614583 -0.022906933048 1.007825032230 C 1.997475988890 -0.121927690396 -0.072076876462 12.000000000000 C 3.467332892800 -0.022704666607 -0.079555318041 12.000000000000 C 3.521822533096 -2.448699705613 -0.012694559890 12.000000000000 C 4.210049920414 -1.163205209861 -0.048839027329 12.000000000000 C 2.103243921673 -2.458714983292 -0.017478435604 12.000000000000 H 1.569132841689 -3.417787434555 0.004381070951 1.007825032230 H 3.890300062966 0.983278851762 -0.106959660478 1.007825032230 O 1.313144241436 0.917107705356 -0.087691163172 15.994914619570 N 1.359545615999 -1.371463644497 -0.046540034553 14.003074004430 C 5.643418144601 -1.444945052616 -0.037583458183 12.000000000000 C 4.490300772100 -3.445146029748 0.021384866743 12.000000000000 C 5.795069631451 -2.811096659396 0.005490199476 12.000000000000 H 6.434402131422 -0.697380960606 -0.058538117795 1.007825032230 H 6.742751206266 -3.348384643873 0.025060116279 1.007825032230 H 4.313196573628 -4.520373204718 0.055915487248 1.007825032230 Nuclear repulsion = 1324.647944003373823 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682291 Total Blocks = 4998 Max Points = 256 Max Functions = 241 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000034027325 -0.000004864613 0.000018550672 2 -0.000006186871 0.000042129799 0.000034242800 3 -0.000014868632 -0.000031196837 0.000019844709 4 0.000008939345 -0.000025173337 0.000004461040 5 -0.000010829358 -0.000015412029 0.000018609556 6 0.000007909883 0.000016096691 0.000014596094 7 0.000002585280 -0.000052925300 -0.000008552285 8 -0.000049652828 0.000034337796 -0.000079579825 9 -0.000011527526 0.000013273253 0.000010786047 10 0.000052120106 -0.000039815082 0.000062169020 11 0.000015525661 0.000005597270 -0.000018065293 12 -0.000051043911 0.000037622583 -0.000011088381 13 -0.000076634368 0.000012335410 -0.000003348984 14 0.000018579902 0.000010265730 -0.000009496010 15 0.000009043520 -0.000020294906 0.000002251919 16 -0.000004206920 0.000004003577 -0.000040523355 17 0.000032596302 -0.000009644817 0.000063037321 18 0.000023899096 0.000013975819 -0.000121545579 19 0.000066306204 -0.000042678680 0.000062341892 20 0.000025002345 -0.000015503839 -0.000012368665 21 -0.000044821436 -0.000028981320 0.000074274179 22 0.000006234014 -0.000034042449 -0.000007261756 23 -0.000000997008 0.000007449092 -0.000008939806 24 0.000002575370 -0.000006315322 -0.000072019834 25 -0.000071227206 -0.000012163354 -0.000045004067 26 -0.000008249995 0.000024474211 -0.000028115988 27 0.000005380783 0.000001873305 -0.000005279412 28 0.000021343235 0.000022470747 -0.000010875260 29 -0.000011926763 -0.000013011918 0.000011936983 30 0.000050332694 -0.000021166780 0.000014003101 31 -0.000033712805 0.000031002576 -0.000012216672 32 -0.000003569768 0.000036655814 0.000000593409 33 -0.000025933615 -0.000003304196 0.000081452147 *** tstop() called on luna74.fzu.cz at Fri Apr 14 18:18:20 2023 Module time: user time = 63.02 seconds = 1.05 minutes system time = 0.56 seconds = 0.01 minutes total time = 64 seconds = 1.07 minutes Total time: user time = 17115.06 seconds = 285.25 minutes system time = 108.94 seconds = 1.82 minutes total time = 17251 seconds = 287.52 minutes ----------------------------------------- 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 -4.24697993 -0.15756635 0.05088946 6.000000 12.000000 -6.88761768 0.06823319 0.07216143 6.000000 12.000000 -6.35354495 4.71484852 0.07248534 6.000000 12.000000 -7.99610986 2.47178601 0.08181307 6.000000 12.000000 -3.78351457 4.36617632 0.04080682 1.000000 1.007825 -12.20957410 2.17916355 0.11943771 1.000000 1.007825 -12.11357550 7.24371390 0.13194998 7.000000 14.003074 -2.99565269 -2.40111569 0.08712343 7.000000 14.003074 -2.78779572 1.98993065 0.02842180 1.000000 1.007825 -7.32412243 8.85801907 0.09650910 6.000000 12.000000 -10.44777147 6.02935415 0.11318483 1.000000 1.007825 -2.40269292 5.89623213 0.01955787 1.000000 1.007825 -8.03203803 -1.64886169 0.09170819 6.000000 12.000000 -10.51843602 3.35103519 0.10588659 6.000000 12.000000 -7.94808275 6.89806387 0.09381017 1.000000 1.007825 -0.83620650 1.79600731 -0.02747763 1.000000 1.007825 -4.02458241 -3.99997066 -0.07349348 1.000000 1.007825 -1.05104463 -2.50790017 -0.04328783 6.000000 12.000000 3.77468256 -0.23040994 -0.13620556 6.000000 12.000000 6.55230955 -0.04290560 -0.15033776 6.000000 12.000000 6.65528005 -4.62737181 -0.02398924 6.000000 12.000000 7.95584132 -2.19813927 -0.09229239 6.000000 12.000000 3.97455499 -4.64629794 -0.03302946 1.000000 1.007825 2.96523133 -6.45868221 0.00827902 1.000000 1.007825 7.35160166 1.85812773 -0.20212446 8.000000 15.994915 2.48148298 1.73308239 -0.16571228 7.000000 14.003074 2.56916887 -2.59169068 -0.08794792 6.000000 12.000000 10.66451470 -2.73055042 -0.07102244 6.000000 12.000000 8.48543868 -6.51038246 0.04041154 6.000000 12.000000 10.95109448 -5.31220280 0.01037497 1.000000 1.007825 12.15925781 -1.31785902 -0.11062101 1.000000 1.007825 12.74195311 -6.32752994 0.04735676 1.000000 1.007825 8.15076025 -8.54226734 0.10566496 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.246980 -2.247405 Y(1) = -0.157566 -0.083381 Z(1) = 0.050889 0.026930 X(2) = -6.887618 -3.644770 Y(2) = 0.068233 0.036107 Z(2) = 0.072161 0.038186 X(3) = -6.353545 -3.362151 Y(3) = 4.714849 2.494990 Z(3) = 0.072485 0.038358 X(4) = -7.996110 -4.231359 Y(4) = 2.471786 1.308013 Z(4) = 0.081813 0.043294 X(5) = -3.783515 -2.002150 Y(5) = 4.366176 2.310481 Z(5) = 0.040807 0.021594 X(6) = -12.209574 -6.461028 Y(6) = 2.179164 1.153164 Z(6) = 0.119438 0.063204 X(7) = -12.113576 -6.410228 Y(7) = 7.243714 3.833208 Z(7) = 0.131950 0.069825 X(8) = -2.995653 -1.585231 Y(8) = -2.401116 -1.270616 Z(8) = 0.087123 0.046104 X(9) = -2.787796 -1.475238 Y(9) = 1.989931 1.053026 Z(9) = 0.028422 0.015040 X(10) = -7.324122 -3.875759 Y(10) = 8.858019 4.687462 Z(10) = 0.096509 0.051070 X(11) = -10.447771 -5.528723 Y(11) = 6.029354 3.190597 Z(11) = 0.113185 0.059895 X(12) = -2.402693 -1.271450 Y(12) = 5.896232 3.120152 Z(12) = 0.019558 0.010350 X(13) = -8.032038 -4.250371 Y(13) = -1.648862 -0.872540 Z(13) = 0.091708 0.048530 X(14) = -10.518436 -5.566117 Y(14) = 3.351035 1.773291 Z(14) = 0.105887 0.056033 X(15) = -7.948083 -4.205944 Y(15) = 6.898064 3.650298 Z(15) = 0.093810 0.049642 X(16) = -0.836207 -0.442501 Y(16) = 1.796007 0.950406 Z(16) = -0.027478 -0.014541 X(17) = -4.024582 -2.129717 Y(17) = -3.999971 -2.116693 Z(17) = -0.073493 -0.038891 X(18) = -1.051045 -0.556189 Y(18) = -2.507900 -1.327124 Z(18) = -0.043288 -0.022907 X(19) = 3.774683 1.997476 Y(19) = -0.230410 -0.121928 Z(19) = -0.136206 -0.072077 X(20) = 6.552310 3.467333 Y(20) = -0.042906 -0.022705 Z(20) = -0.150338 -0.079555 X(21) = 6.655280 3.521823 Y(21) = -4.627372 -2.448700 Z(21) = -0.023989 -0.012695 X(22) = 7.955841 4.210050 Y(22) = -2.198139 -1.163205 Z(22) = -0.092292 -0.048839 X(23) = 3.974555 2.103244 Y(23) = -4.646298 -2.458715 Z(23) = -0.033029 -0.017478 X(24) = 2.965231 1.569133 Y(24) = -6.458682 -3.417787 Z(24) = 0.008279 0.004381 X(25) = 7.351602 3.890300 Y(25) = 1.858128 0.983279 Z(25) = -0.202124 -0.106960 X(26) = 2.481483 1.313144 Y(26) = 1.733082 0.917108 Z(26) = -0.165712 -0.087691 X(27) = 2.569169 1.359546 Y(27) = -2.591691 -1.371464 Z(27) = -0.087948 -0.046540 X(28) = 10.664515 5.643418 Y(28) = -2.730550 -1.444945 Z(28) = -0.071022 -0.037583 X(29) = 8.485439 4.490301 Y(29) = -6.510382 -3.445146 Z(29) = 0.040412 0.021385 X(30) = 10.951094 5.795070 Y(30) = -5.312203 -2.811097 Z(30) = 0.010375 0.005490 X(31) = 12.159258 6.434402 Y(31) = -1.317859 -0.697381 Z(31) = -0.110621 -0.058538 X(32) = 12.741953 6.742751 Y(32) = -6.327530 -3.348385 Z(32) = 0.047357 0.025060 X(33) = 8.150760 4.313197 Y(33) = -8.542267 -4.520373 Z(33) = 0.105665 0.055915 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.24740 0.00028 -0.00062 -2.24802 Y(1) -0.08338 0.00004 -0.00152 -0.08490 Z(1) 0.02693 -0.00015 0.00047 0.02740 X(2) -3.64477 0.00005 -0.00045 -3.64522 Y(2) 0.03611 -0.00035 -0.00059 0.03552 Z(2) 0.03819 -0.00028 -0.00031 0.03788 X(3) -3.36215 0.00012 0.00113 -3.36102 Y(3) 2.49499 0.00026 -0.00057 2.49442 Z(3) 0.03836 -0.00016 -0.00134 0.03701 X(4) -4.23136 -0.00007 0.00030 -4.23105 Y(4) 1.30801 0.00021 -0.00019 1.30783 Z(4) 0.04329 -0.00004 -0.00044 0.04285 X(5) -2.00215 0.00009 0.00111 -2.00104 Y(5) 2.31048 0.00013 -0.00169 2.30879 Z(5) 0.02159 -0.00015 -0.00009 0.02151 X(6) -6.46103 -0.00007 0.00018 -6.46085 Y(6) 1.15316 -0.00013 0.00097 1.15413 Z(6) 0.06320 -0.00012 0.00026 0.06347 X(7) -6.41023 -0.00002 0.00207 -6.40815 Y(7) 3.83321 0.00044 0.00155 3.83475 Z(7) 0.06982 0.00007 -0.00094 0.06888 X(8) -1.58523 0.00041 -0.00158 -1.58681 Y(8) -1.27062 -0.00028 -0.00212 -1.27274 Z(8) 0.04610 0.00066 0.00075 0.04686 X(9) -1.47524 0.00009 0.00014 -1.47510 Y(9) 1.05303 -0.00011 -0.00212 1.05091 Z(9) 0.01504 -0.00009 0.00116 0.01620 X(10) -3.87576 -0.00043 0.00192 -3.87384 Y(10) 4.68746 0.00033 -0.00002 4.68744 Z(10) 0.05107 -0.00051 -0.00365 0.04743 X(11) -5.52872 -0.00013 0.00147 -5.52726 Y(11) 3.19060 -0.00005 0.00059 3.19119 Z(11) 0.05989 0.00015 -0.00106 0.05883 X(12) -1.27145 0.00042 0.00219 -1.26926 Y(12) 3.12015 -0.00031 -0.00258 3.11757 Z(12) 0.01035 0.00009 0.00012 0.01047 X(13) -4.25037 0.00063 -0.00032 -4.25069 Y(13) -0.87254 -0.00010 -0.00065 -0.87319 Z(13) 0.04853 0.00003 0.00006 0.04859 X(14) -5.56612 -0.00015 0.00055 -5.56557 Y(14) 1.77329 -0.00008 0.00059 1.77388 Z(14) 0.05603 0.00008 -0.00013 0.05591 X(15) -4.20594 -0.00007 0.00171 -4.20424 Y(15) 3.65030 0.00017 -0.00008 3.65022 Z(15) 0.04964 -0.00002 -0.00192 0.04773 X(16) -0.44250 0.00003 0.00009 -0.44241 Y(16) 0.95041 -0.00003 -0.00248 0.94792 Z(16) -0.01454 0.00033 0.00270 -0.01184 X(17) -2.12972 -0.00027 -0.00245 -2.13217 Y(17) -2.11669 0.00008 -0.00154 -2.11823 Z(17) -0.03889 -0.00052 0.00016 -0.03873 X(18) -0.55619 -0.00020 -0.00160 -0.55779 Y(18) -1.32712 -0.00012 -0.00224 -1.32936 Z(18) -0.02291 0.00100 0.00236 -0.02055 X(19) 1.99748 -0.00055 -0.00022 1.99726 Y(19) -0.12193 0.00035 0.00105 -0.12088 Z(19) -0.07208 -0.00051 0.00147 -0.07061 X(20) 3.46733 -0.00021 -0.00018 3.46715 Y(20) -0.02270 0.00013 0.00089 -0.02182 Z(20) -0.07956 0.00010 0.00187 -0.07769 X(21) 3.52182 0.00037 -0.00036 3.52146 Y(21) -2.44870 0.00024 0.00068 -2.44802 Z(21) -0.01269 -0.00061 -0.00102 -0.01371 X(22) 4.21005 -0.00005 -0.00040 4.20965 Y(22) -1.16321 0.00028 0.00074 -1.16247 Z(22) -0.04884 0.00006 0.00015 -0.04869 X(23) 2.10324 0.00001 -0.00041 2.10284 Y(23) -2.45871 -0.00006 0.00090 -2.45782 Z(23) -0.01748 0.00007 0.00036 -0.01712 X(24) 1.56913 -0.00002 -0.00079 1.56835 Y(24) -3.41779 0.00005 0.00115 -3.41664 Z(24) 0.00438 0.00059 0.00051 0.00489 X(25) 3.89030 0.00059 0.00067 3.89097 Y(25) 0.98328 0.00010 0.00058 0.98386 Z(25) -0.10696 0.00037 0.00341 -0.10355 X(26) 1.31314 0.00007 -0.00030 1.31284 Y(26) 0.91711 -0.00020 0.00095 0.91806 Z(26) -0.08769 0.00023 0.00174 -0.08595 X(27) 1.35955 -0.00004 -0.00029 1.35925 Y(27) -1.37146 -0.00002 0.00102 -1.37045 Z(27) -0.04654 0.00004 0.00155 -0.04499 X(28) 5.64342 -0.00018 -0.00035 5.64307 Y(28) -1.44495 -0.00019 0.00078 -1.44417 Z(28) -0.03758 0.00009 -0.00056 -0.03815 X(29) 4.49030 0.00010 -0.00023 4.49008 Y(29) -3.44515 0.00011 0.00069 -3.44446 Z(29) 0.02138 -0.00010 -0.00204 0.01935 X(30) 5.79507 -0.00041 -0.00029 5.79478 Y(30) -2.81110 0.00017 0.00077 -2.81033 Z(30) 0.00549 -0.00012 -0.00188 0.00361 X(31) 6.43440 0.00028 -0.00038 6.43402 Y(31) -0.69738 -0.00026 0.00076 -0.69662 Z(31) -0.05854 0.00010 -0.00034 -0.05888 X(32) 6.74275 0.00003 -0.00028 6.74247 Y(32) -3.34838 -0.00030 0.00073 -3.34766 Z(32) 0.02506 -0.00000 -0.00283 0.02223 X(33) 4.31320 0.00021 0.00026 4.31346 Y(33) -4.52037 0.00003 0.00056 -4.51981 Z(33) 0.05592 -0.00067 -0.00276 0.05316 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 71 -856.99948921 -1.70e-06 1.22e-04 * 3.40e-05 o 6.89e-03 2.47e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2480216808 -0.0848999605 0.0274041636 C -3.6452173431 0.0355188114 0.0378762060 C -3.3610173919 2.4944183485 0.0370138906 C -4.2310542481 1.3078266299 0.0428494874 C -2.0010438695 2.3087911740 0.0215061375 H -6.4608494490 1.1541295131 0.0634664775 H -6.4081546104 3.8347548908 0.0688832379 N -1.5868082625 -1.2727357350 0.0468557384 N -1.4750950484 1.0509095785 0.0161971144 H -3.8738354129 4.6874408762 0.0474250417 C -5.5272559452 3.1911902353 0.0588346186 H -1.2692614111 3.1175670439 0.0104681246 H -4.2506902050 -0.8731920657 0.0485882044 C -5.5655680386 1.7738785143 0.0559067084 C -4.2042375468 3.6502211112 0.0477252853 H -0.4424149653 0.9479238327 -0.0118359268 H -2.1321673189 -2.1182320815 -0.0387348592 H -0.5577894172 -1.3293620370 -0.0205501025 C 1.9972552281 -0.1208796225 -0.0706098308 C 3.4671496844 -0.0218165728 -0.0776855454 C 3.5214638917 -2.4480207224 -0.0137149262 C 4.2096466335 -1.1624663411 -0.0486861361 C 2.1028355002 -2.4578192921 -0.0171231162 H 1.5683468442 -3.4166407002 0.0048932690 H 3.8909679949 0.9838575939 -0.1035460211 O 1.3128417785 0.9180574798 -0.0859539896 N 1.3592546044 -1.3704454178 -0.0449947327 C 5.6430709708 -1.4441689141 -0.0381453091 C 4.4900757253 -3.4444602480 0.0193474023 C 5.7947804287 -2.8103302355 0.0036053880 H 6.4340248701 -0.6966199665 -0.0588814437 H 6.7424739534 -3.3476589464 0.0222321495 H 4.3134593763 -4.5198097160 0.0531577475 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.248043692387 -0.084912033689 0.027413547660 C -3.645239354697 0.035506738231 0.037885590024 C -3.361039403531 2.494406275317 0.037023274580 C -4.231076259761 1.307814556686 0.042858871397 C -2.001065881136 2.308779100840 0.021515521498 H -6.460871460607 1.154117439907 0.063475861553 H -6.408176621977 3.834742817579 0.068892621922 N -1.586830274086 -1.272747808183 0.046865122409 N -1.475117060059 1.050897505280 0.016206498479 H -3.873857424541 4.687428802972 0.047434425769 C -5.527277956802 3.191178162119 0.058844002594 H -1.269283422670 3.117554970671 0.010477508590 H -4.250712216635 -0.873204138919 0.048597588428 C -5.565590050181 1.773866441095 0.055916092466 C -4.204259558387 3.650209038017 0.047734669320 H -0.442436976948 0.947911759460 -0.011826542807 H -2.132189330524 -2.118244154669 -0.038725475156 H -0.557811428827 -1.329374110151 -0.020540718470 C 1.997233216499 -0.120891695725 -0.070600446766 C 3.467127672777 -0.021828646034 -0.077676161398 C 3.521441880043 -2.448032795581 -0.013705542143 C 4.209624621903 -1.162478414275 -0.048676752082 C 2.102813488619 -2.457831365251 -0.017113732204 H 1.568324832555 -3.416652773448 0.004902653055 H 3.890945983288 0.983845520719 -0.103536637026 O 1.312819766892 0.918045406627 -0.085944605550 N 1.359232592814 -1.370457490959 -0.044985348676 C 5.643048959227 -1.444180987294 -0.038135925085 C 4.490053713700 -3.444472321205 0.019356786293 C 5.794758417127 -2.810342308714 0.003614771995 H 6.434002858506 -0.696632039685 -0.058872059701 H 6.742451941794 -3.347671019565 0.022241533554 H 4.313437364670 -4.519821789176 0.053167131499 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 18:18:20 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.248043692387 -0.084912033689 0.027413547660 12.000000000000 C -3.645239354697 0.035506738231 0.037885590024 12.000000000000 C -3.361039403531 2.494406275317 0.037023274580 12.000000000000 C -4.231076259761 1.307814556686 0.042858871397 12.000000000000 C -2.001065881136 2.308779100840 0.021515521498 12.000000000000 H -6.460871460607 1.154117439907 0.063475861553 1.007825032230 H -6.408176621977 3.834742817579 0.068892621922 1.007825032230 N -1.586830274086 -1.272747808183 0.046865122409 14.003074004430 N -1.475117060059 1.050897505280 0.016206498479 14.003074004430 H -3.873857424541 4.687428802972 0.047434425769 1.007825032230 C -5.527277956802 3.191178162119 0.058844002594 12.000000000000 H -1.269283422670 3.117554970671 0.010477508590 1.007825032230 H -4.250712216635 -0.873204138919 0.048597588428 1.007825032230 C -5.565590050181 1.773866441095 0.055916092466 12.000000000000 C -4.204259558387 3.650209038017 0.047734669320 12.000000000000 H -0.442436976948 0.947911759460 -0.011826542807 1.007825032230 H -2.132189330524 -2.118244154669 -0.038725475156 1.007825032230 H -0.557811428827 -1.329374110151 -0.020540718470 1.007825032230 C 1.997233216499 -0.120891695725 -0.070600446766 12.000000000000 C 3.467127672777 -0.021828646034 -0.077676161398 12.000000000000 C 3.521441880043 -2.448032795581 -0.013705542143 12.000000000000 C 4.209624621903 -1.162478414275 -0.048676752082 12.000000000000 C 2.102813488619 -2.457831365251 -0.017113732204 12.000000000000 H 1.568324832555 -3.416652773448 0.004902653055 1.007825032230 H 3.890945983288 0.983845520719 -0.103536637026 1.007825032230 O 1.312819766892 0.918045406627 -0.085944605550 15.994914619570 N 1.359232592814 -1.370457490959 -0.044985348676 14.003074004430 C 5.643048959227 -1.444180987294 -0.038135925085 12.000000000000 C 4.490053713700 -3.444472321205 0.019356786293 12.000000000000 C 5.794758417127 -2.810342308714 0.003614771995 12.000000000000 H 6.434002858506 -0.696632039685 -0.058872059701 1.007825032230 H 6.742451941794 -3.347671019565 0.022241533554 1.007825032230 H 4.313437364670 -4.519821789176 0.053167131499 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04846 B = 0.00392 C = 0.00362 [cm^-1] Rotational constants: A = 1452.80671 B = 117.43553 C = 108.66355 [MHz] Nuclear repulsion = 1324.675393602433587 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682286 Total Blocks = 4997 Max Points = 256 Max Functions = 246 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.031 GiB; user supplied 45.817 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46916 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3104 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.078 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1839593310E-04. Reciprocal condition number of the overlap matrix is 6.9711697185E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99917082884417 -8.56999e+02 1.47802e-05 @DF-RKS iter 1: -856.99948961163057 -3.18783e-04 3.22655e-06 DIIS @DF-RKS iter 2: -856.99920847252542 2.81139e-04 4.42719e-05 DIIS @DF-RKS iter 3: -856.99949072598736 -2.82253e-04 1.97570e-06 DIIS @DF-RKS iter 4: -856.99949093306145 -2.07074e-07 8.69418e-07 DIIS @DF-RKS iter 5: -856.99949100638526 -7.33238e-08 3.54555e-07 DIIS @DF-RKS iter 6: -856.99949101568393 -9.29867e-09 1.32796e-07 DIIS @DF-RKS iter 7: -856.99949101665868 -9.74751e-10 5.95287e-08 DIIS @DF-RKS iter 8: -856.99949101696257 -3.03885e-10 1.22433e-08 DIIS @DF-RKS iter 9: -856.99949101696097 1.59162e-12 5.20195e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000243423 ; deviation = 2.434e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135602 2A -14.378952 3A -14.343405 4A -14.336935 5A -10.297102 6A -10.275033 7A -10.255278 8A -10.235644 9A -10.221869 10A -10.218350 11A -10.217633 12A -10.209573 13A -10.208374 14A -10.201654 15A -10.186604 16A -10.184464 17A -10.176793 18A -10.170180 19A -10.164390 20A -10.159119 21A -1.047388 22A -0.992085 23A -0.938647 24A -0.905049 25A -0.883035 26A -0.850364 27A -0.787876 28A -0.767624 29A -0.748920 30A -0.739149 31A -0.693381 32A -0.680077 33A -0.644283 34A -0.635531 35A -0.604583 36A -0.590135 37A -0.571131 38A -0.564202 39A -0.541657 40A -0.537680 41A -0.513668 42A -0.498833 43A -0.493031 44A -0.479091 45A -0.473843 46A -0.455405 47A -0.448082 48A -0.439702 49A -0.437454 50A -0.432692 51A -0.431369 52A -0.406668 53A -0.401648 54A -0.386751 55A -0.384430 56A -0.369762 57A -0.367083 58A -0.361632 59A -0.351951 60A -0.334240 61A -0.331235 62A -0.319741 63A -0.297355 64A -0.278908 65A -0.268972 66A -0.250001 67A -0.237454 68A -0.214908 69A -0.153522 Virtual: 70A -0.139453 71A -0.035645 72A -0.025935 73A 0.025155 74A 0.032016 75A 0.055600 76A 0.059606 77A 0.070498 78A 0.079870 79A 0.087094 80A 0.089225 81A 0.098005 82A 0.101103 83A 0.107402 84A 0.117604 85A 0.118868 86A 0.135706 87A 0.145284 88A 0.150818 89A 0.161528 90A 0.167457 91A 0.168892 92A 0.197071 93A 0.203677 94A 0.222145 95A 0.235955 96A 0.248903 97A 0.253269 98A 0.268805 99A 0.282124 100A 0.286474 101A 0.297738 102A 0.307012 103A 0.318809 104A 0.323721 105A 0.347136 106A 0.371933 107A 0.381151 108A 0.386732 109A 0.393189 110A 0.403050 111A 0.413288 112A 0.415677 113A 0.424376 114A 0.431731 115A 0.442009 116A 0.453686 117A 0.460643 118A 0.471680 119A 0.473396 120A 0.477294 121A 0.483267 122A 0.483555 123A 0.489421 124A 0.494807 125A 0.500522 126A 0.504781 127A 0.510251 128A 0.510721 129A 0.512689 130A 0.520296 131A 0.522891 132A 0.539840 133A 0.540307 134A 0.547675 135A 0.551847 136A 0.563397 137A 0.564651 138A 0.583465 139A 0.587567 140A 0.596646 141A 0.597596 142A 0.606593 143A 0.614242 144A 0.618721 145A 0.619299 146A 0.630484 147A 0.643916 148A 0.652394 149A 0.662526 150A 0.677313 151A 0.682012 152A 0.683844 153A 0.694225 154A 0.698769 155A 0.703015 156A 0.704343 157A 0.717719 158A 0.721225 159A 0.725211 160A 0.735650 161A 0.758743 162A 0.771228 163A 0.803187 164A 0.812516 165A 0.814573 166A 0.831706 167A 0.836546 168A 0.848970 169A 0.857554 170A 0.867346 171A 0.876747 172A 0.885868 173A 0.891322 174A 0.899058 175A 0.913369 176A 0.920453 177A 0.922652 178A 0.926466 179A 0.942601 180A 0.956339 181A 0.962678 182A 0.965063 183A 0.990539 184A 0.993573 185A 1.002380 186A 1.009709 187A 1.015157 188A 1.019672 189A 1.030562 190A 1.035249 191A 1.039603 192A 1.041036 193A 1.047683 194A 1.053248 195A 1.060043 196A 1.064871 197A 1.084593 198A 1.100402 199A 1.113079 200A 1.118402 201A 1.129407 202A 1.150015 203A 1.157626 204A 1.175359 205A 1.184099 206A 1.186205 207A 1.191617 208A 1.198205 209A 1.228696 210A 1.242453 211A 1.244074 212A 1.291361 213A 1.301794 214A 1.314507 215A 1.322973 216A 1.346948 217A 1.365714 218A 1.383831 219A 1.392720 220A 1.404829 221A 1.417135 222A 1.423800 223A 1.437664 224A 1.443915 225A 1.453840 226A 1.471238 227A 1.475723 228A 1.495615 229A 1.499616 230A 1.510209 231A 1.514771 232A 1.524628 233A 1.528644 234A 1.540171 235A 1.545696 236A 1.555968 237A 1.559793 238A 1.561273 239A 1.575453 240A 1.591882 241A 1.597840 242A 1.612437 243A 1.615125 244A 1.620399 245A 1.628762 246A 1.634594 247A 1.638441 248A 1.662829 249A 1.673210 250A 1.678158 251A 1.683177 252A 1.685347 253A 1.687232 254A 1.692599 255A 1.696513 256A 1.704707 257A 1.735489 258A 1.738896 259A 1.745760 260A 1.746524 261A 1.778106 262A 1.782716 263A 1.783120 264A 1.795667 265A 1.801608 266A 1.805421 267A 1.818066 268A 1.820030 269A 1.829292 270A 1.852618 271A 1.869732 272A 1.872142 273A 1.878996 274A 1.884927 275A 1.902061 276A 1.905620 277A 1.933597 278A 1.937115 279A 1.962986 280A 1.983377 281A 2.010401 282A 2.026493 283A 2.037462 284A 2.047192 285A 2.057460 286A 2.060598 287A 2.070516 288A 2.082377 289A 2.093806 290A 2.108477 291A 2.119404 292A 2.135505 293A 2.142322 294A 2.150542 295A 2.164829 296A 2.171294 297A 2.180596 298A 2.196990 299A 2.209026 300A 2.225025 301A 2.241412 302A 2.251363 303A 2.255906 304A 2.268919 305A 2.286745 306A 2.313090 307A 2.372063 308A 2.382605 309A 2.397736 310A 2.423332 311A 2.436182 312A 2.442366 313A 2.456536 314A 2.460081 315A 2.466402 316A 2.480385 317A 2.495790 318A 2.502922 319A 2.506512 320A 2.532236 321A 2.545296 322A 2.590421 323A 2.611538 324A 2.624152 325A 2.658981 326A 2.687541 327A 2.704629 328A 2.712963 329A 2.766768 330A 2.806702 331A 2.808953 332A 2.819714 333A 2.880048 334A 2.935089 335A 2.963808 336A 3.003888 337A 3.019802 338A 3.040813 339A 3.215684 340A 3.261705 341A 3.301356 342A 3.344751 343A 3.391744 344A 3.507601 345A 3.559207 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99949101696097 => Energetics <= Nuclear Repulsion Energy = 1324.6753936024335871 One-Electron Energy = -3790.7171529424085747 Two-Electron Energy = 1706.9733160942068935 DFT Exchange-Correlation Energy = -97.9310477711925103 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994910169608602 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 : 3.7656687 -2.2819616 1.4837071 Dipole Y : -0.0843549 -1.4684146 -1.5527695 Dipole Z : -0.1229405 0.0798643 -0.0430762 Magnitude : 2.1481004 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 18:20:43 2023 Module time: user time = 142.19 seconds = 2.37 minutes system time = 0.68 seconds = 0.01 minutes total time = 143 seconds = 2.38 minutes Total time: user time = 17257.49 seconds = 287.62 minutes system time = 109.62 seconds = 1.83 minutes total time = 17394 seconds = 289.90 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 18:20:43 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.248043692387 -0.084912033689 0.027413547660 12.000000000000 C -3.645239354697 0.035506738231 0.037885590024 12.000000000000 C -3.361039403531 2.494406275317 0.037023274580 12.000000000000 C -4.231076259761 1.307814556686 0.042858871397 12.000000000000 C -2.001065881136 2.308779100840 0.021515521498 12.000000000000 H -6.460871460607 1.154117439907 0.063475861553 1.007825032230 H -6.408176621977 3.834742817579 0.068892621922 1.007825032230 N -1.586830274086 -1.272747808183 0.046865122409 14.003074004430 N -1.475117060059 1.050897505280 0.016206498479 14.003074004430 H -3.873857424541 4.687428802972 0.047434425769 1.007825032230 C -5.527277956802 3.191178162119 0.058844002594 12.000000000000 H -1.269283422670 3.117554970671 0.010477508590 1.007825032230 H -4.250712216635 -0.873204138919 0.048597588428 1.007825032230 C -5.565590050181 1.773866441095 0.055916092466 12.000000000000 C -4.204259558387 3.650209038017 0.047734669320 12.000000000000 H -0.442436976948 0.947911759460 -0.011826542807 1.007825032230 H -2.132189330524 -2.118244154669 -0.038725475156 1.007825032230 H -0.557811428827 -1.329374110151 -0.020540718470 1.007825032230 C 1.997233216499 -0.120891695725 -0.070600446766 12.000000000000 C 3.467127672777 -0.021828646034 -0.077676161398 12.000000000000 C 3.521441880043 -2.448032795581 -0.013705542143 12.000000000000 C 4.209624621903 -1.162478414275 -0.048676752082 12.000000000000 C 2.102813488619 -2.457831365251 -0.017113732204 12.000000000000 H 1.568324832555 -3.416652773448 0.004902653055 1.007825032230 H 3.890945983288 0.983845520719 -0.103536637026 1.007825032230 O 1.312819766892 0.918045406627 -0.085944605550 15.994914619570 N 1.359232592814 -1.370457490959 -0.044985348676 14.003074004430 C 5.643048959227 -1.444180987294 -0.038135925085 12.000000000000 C 4.490053713700 -3.444472321205 0.019356786293 12.000000000000 C 5.794758417127 -2.810342308714 0.003614771995 12.000000000000 H 6.434002858506 -0.696632039685 -0.058872059701 1.007825032230 H 6.742451941794 -3.347671019565 0.022241533554 1.007825032230 H 4.313437364670 -4.519821789176 0.053167131499 1.007825032230 Nuclear repulsion = 1324.675393602433360 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682286 Total Blocks = 4997 Max Points = 256 Max Functions = 246 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000073934291 -0.000007341522 0.000000944115 2 -0.000000475512 0.000039559616 -0.000011322072 3 -0.000042679031 0.000037320241 -0.000032332296 4 -0.000008806649 -0.000049775882 0.000033667167 5 0.000025734654 -0.000031704177 0.000026585912 6 -0.000040098006 -0.000030777353 0.000004122746 7 -0.000009954817 0.000009805351 0.000005164891 8 0.000025884588 -0.000031128908 -0.000109095647 9 0.000046688405 -0.000009163543 0.000008264670 10 0.000049162079 0.000050435099 0.000022678446 11 0.000042581363 -0.000048300268 -0.000021677661 12 0.000015758764 0.000031879440 -0.000015554444 13 0.000007893948 -0.000026532704 0.000009519566 14 0.000020260881 0.000014074214 0.000017529254 15 -0.000014851927 -0.000026922776 0.000042374395 16 -0.000064878046 -0.000001814887 0.000026320865 17 -0.000046929376 -0.000014678031 0.000054892854 18 -0.000023112323 0.000050936061 -0.000075311769 19 0.000052506040 0.000003213598 -0.000025937267 20 0.000009157795 -0.000008864369 0.000019220744 21 -0.000049589439 -0.000001830071 0.000024480537 22 -0.000036383812 0.000013336024 0.000001002115 23 -0.000002985995 -0.000024043703 0.000011065570 24 -0.000019205771 0.000029661068 -0.000069290306 25 -0.000006347988 -0.000032743109 -0.000022906974 26 -0.000019847963 -0.000007738624 -0.000034031854 27 -0.000006389101 0.000003026189 0.000015351334 28 0.000050381422 0.000031921406 -0.000013142321 29 0.000011828870 -0.000018429578 0.000020658484 30 0.000034224254 -0.000019611976 0.000024656809 31 -0.000048384181 0.000007859604 -0.000019126758 32 0.000002711177 0.000028616640 -0.000003357818 33 0.000009448377 -0.000022310698 0.000083627813 *** tstop() called on luna74.fzu.cz at Fri Apr 14 18:21:38 2023 Module time: user time = 54.03 seconds = 0.90 minutes system time = 0.54 seconds = 0.01 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 17311.52 seconds = 288.53 minutes system time = 110.16 seconds = 1.84 minutes total time = 17449 seconds = 290.82 minutes ----------------------------------------- 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 -4.24818690 -0.16046049 0.05180410 6.000000 12.000000 -6.88850404 0.06709801 0.07159339 6.000000 12.000000 -6.35144397 4.71374471 0.06996385 6.000000 12.000000 -7.99557535 2.47141134 0.08099153 6.000000 12.000000 -3.78146647 4.36296018 0.04065844 1.000000 1.007825 -12.20927759 2.18096588 0.11995199 1.000000 1.007825 -12.10969878 7.24661369 0.13018819 7.000000 14.003074 -2.99867463 -2.40514478 0.08856225 7.000000 14.003074 -2.78756725 1.98590847 0.03062584 1.000000 1.007825 -7.32052958 8.85795667 0.08963807 6.000000 12.000000 -10.44504156 6.03045274 0.11119905 1.000000 1.007825 -2.39859804 5.89132508 0.01979962 1.000000 1.007825 -8.03268193 -1.65011667 0.09183613 6.000000 12.000000 -10.51744092 3.35212176 0.10566610 6.000000 12.000000 -7.94489913 6.89789538 0.09020545 1.000000 1.007825 -0.83608471 1.79129362 -0.02234893 1.000000 1.007825 -4.02925388 -4.00290132 -0.07318054 1.000000 1.007825 -1.05411083 -2.51215299 -0.03881633 6.000000 12.000000 3.77422379 -0.22845220 -0.13341551 6.000000 12.000000 6.55192174 -0.04125016 -0.14678667 6.000000 12.000000 6.65456072 -4.62611153 -0.02589972 6.000000 12.000000 7.95503763 -2.19676583 -0.09198573 6.000000 12.000000 3.97374159 -4.64462814 -0.03234027 1.000000 1.007825 2.96370441 -6.45653801 0.00926467 1.000000 1.007825 7.35282228 1.85919858 -0.19565589 8.000000 15.994915 2.48086981 1.73485439 -0.16241177 7.000000 14.003074 2.56857734 -2.58978932 -0.08500999 6.000000 12.000000 10.66381705 -2.72910654 -0.07206645 6.000000 12.000000 8.48497181 -6.50910933 0.03657902 6.000000 12.000000 10.95050637 -5.31077728 0.00683093 1.000000 1.007825 12.15850329 -1.31644377 -0.11125207 1.000000 1.007825 12.74138758 -6.32618139 0.04203041 1.000000 1.007825 8.15121528 -8.54122532 0.10047132 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.248187 -2.248044 Y(1) = -0.160460 -0.084912 Z(1) = 0.051804 0.027414 X(2) = -6.888504 -3.645239 Y(2) = 0.067098 0.035507 Z(2) = 0.071593 0.037886 X(3) = -6.351444 -3.361039 Y(3) = 4.713745 2.494406 Z(3) = 0.069964 0.037023 X(4) = -7.995575 -4.231076 Y(4) = 2.471411 1.307815 Z(4) = 0.080992 0.042859 X(5) = -3.781466 -2.001066 Y(5) = 4.362960 2.308779 Z(5) = 0.040658 0.021516 X(6) = -12.209278 -6.460871 Y(6) = 2.180966 1.154117 Z(6) = 0.119952 0.063476 X(7) = -12.109699 -6.408177 Y(7) = 7.246614 3.834743 Z(7) = 0.130188 0.068893 X(8) = -2.998675 -1.586830 Y(8) = -2.405145 -1.272748 Z(8) = 0.088562 0.046865 X(9) = -2.787567 -1.475117 Y(9) = 1.985908 1.050898 Z(9) = 0.030626 0.016206 X(10) = -7.320530 -3.873857 Y(10) = 8.857957 4.687429 Z(10) = 0.089638 0.047434 X(11) = -10.445042 -5.527278 Y(11) = 6.030453 3.191178 Z(11) = 0.111199 0.058844 X(12) = -2.398598 -1.269283 Y(12) = 5.891325 3.117555 Z(12) = 0.019800 0.010478 X(13) = -8.032682 -4.250712 Y(13) = -1.650117 -0.873204 Z(13) = 0.091836 0.048598 X(14) = -10.517441 -5.565590 Y(14) = 3.352122 1.773866 Z(14) = 0.105666 0.055916 X(15) = -7.944899 -4.204260 Y(15) = 6.897895 3.650209 Z(15) = 0.090205 0.047735 X(16) = -0.836085 -0.442437 Y(16) = 1.791294 0.947912 Z(16) = -0.022349 -0.011827 X(17) = -4.029254 -2.132189 Y(17) = -4.002901 -2.118244 Z(17) = -0.073181 -0.038725 X(18) = -1.054111 -0.557811 Y(18) = -2.512153 -1.329374 Z(18) = -0.038816 -0.020541 X(19) = 3.774224 1.997233 Y(19) = -0.228452 -0.120892 Z(19) = -0.133416 -0.070600 X(20) = 6.551922 3.467128 Y(20) = -0.041250 -0.021829 Z(20) = -0.146787 -0.077676 X(21) = 6.654561 3.521442 Y(21) = -4.626112 -2.448033 Z(21) = -0.025900 -0.013706 X(22) = 7.955038 4.209625 Y(22) = -2.196766 -1.162478 Z(22) = -0.091986 -0.048677 X(23) = 3.973742 2.102813 Y(23) = -4.644628 -2.457831 Z(23) = -0.032340 -0.017114 X(24) = 2.963704 1.568325 Y(24) = -6.456538 -3.416653 Z(24) = 0.009265 0.004903 X(25) = 7.352822 3.890946 Y(25) = 1.859199 0.983846 Z(25) = -0.195656 -0.103537 X(26) = 2.480870 1.312820 Y(26) = 1.734854 0.918045 Z(26) = -0.162412 -0.085945 X(27) = 2.568577 1.359233 Y(27) = -2.589789 -1.370457 Z(27) = -0.085010 -0.044985 X(28) = 10.663817 5.643049 Y(28) = -2.729107 -1.444181 Z(28) = -0.072066 -0.038136 X(29) = 8.484972 4.490054 Y(29) = -6.509109 -3.444472 Z(29) = 0.036579 0.019357 X(30) = 10.950506 5.794758 Y(30) = -5.310777 -2.810342 Z(30) = 0.006831 0.003615 X(31) = 12.158503 6.434003 Y(31) = -1.316444 -0.696632 Z(31) = -0.111252 -0.058872 X(32) = 12.741388 6.742452 Y(32) = -6.326181 -3.347671 Z(32) = 0.042030 0.022242 X(33) = 8.151215 4.313437 Y(33) = -8.541225 -4.519822 Z(33) = 0.100471 0.053167 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.24804 0.00061 -0.00009 -2.24813 Y(1) -0.08491 0.00006 -0.00062 -0.08553 Z(1) 0.02741 -0.00001 0.00043 0.02785 X(2) -3.64524 0.00000 -0.00004 -3.64528 Y(2) 0.03551 -0.00033 -0.00019 0.03532 Z(2) 0.03789 0.00009 -0.00012 0.03776 X(3) -3.36104 0.00035 0.00070 -3.36034 Y(3) 2.49441 -0.00031 -0.00028 2.49413 Z(3) 0.03702 0.00027 -0.00071 0.03631 X(4) -4.23108 0.00007 0.00033 -4.23075 Y(4) 1.30781 0.00041 0.00003 1.30784 Z(4) 0.04286 -0.00028 -0.00040 0.04246 X(5) -2.00107 -0.00021 0.00064 -2.00042 Y(5) 2.30878 0.00026 -0.00081 2.30797 Z(5) 0.02152 -0.00022 -0.00008 0.02144 X(6) -6.46087 0.00033 0.00048 -6.46039 Y(6) 1.15412 0.00025 0.00055 1.15466 Z(6) 0.06348 -0.00003 0.00036 0.06383 X(7) -6.40818 0.00008 0.00105 -6.40712 Y(7) 3.83474 -0.00008 0.00072 3.83547 Z(7) 0.06889 -0.00004 -0.00061 0.06829 X(8) -1.58683 -0.00021 -0.00069 -1.58752 Y(8) -1.27275 0.00026 -0.00096 -1.27371 Z(8) 0.04687 0.00090 0.00107 0.04794 X(9) -1.47512 -0.00038 0.00027 -1.47485 Y(9) 1.05090 0.00008 -0.00094 1.04996 Z(9) 0.01621 -0.00007 0.00048 0.01669 X(10) -3.87386 -0.00041 0.00070 -3.87316 Y(10) 4.68743 -0.00042 -0.00008 4.68735 Z(10) 0.04743 -0.00019 -0.00230 0.04514 X(11) -5.52728 -0.00035 0.00078 -5.52650 Y(11) 3.19118 0.00040 0.00038 3.19156 Z(11) 0.05884 0.00018 -0.00060 0.05824 X(12) -1.26928 -0.00013 0.00117 -1.26812 Y(12) 3.11755 -0.00026 -0.00134 3.11621 Z(12) 0.01048 0.00013 0.00028 0.01075 X(13) -4.25071 -0.00007 -0.00008 -4.25079 Y(13) -0.87320 0.00022 -0.00016 -0.87336 Z(13) 0.04860 -0.00008 0.00011 0.04871 X(14) -5.56559 -0.00017 0.00048 -5.56511 Y(14) 1.77387 -0.00012 0.00042 1.77429 Z(14) 0.05592 -0.00014 -0.00009 0.05583 X(15) -4.20426 0.00012 0.00092 -4.20334 Y(15) 3.65021 0.00022 -0.00008 3.65013 Z(15) 0.04773 -0.00035 -0.00135 0.04638 X(16) -0.44244 0.00053 0.00037 -0.44207 Y(16) 0.94791 0.00001 -0.00110 0.94682 Z(16) -0.01183 -0.00022 0.00122 -0.01061 X(17) -2.13219 0.00039 -0.00092 -2.13311 Y(17) -2.11824 0.00012 -0.00055 -2.11880 Z(17) -0.03873 -0.00045 -0.00079 -0.03951 X(18) -0.55781 0.00019 -0.00070 -0.55851 Y(18) -1.32937 -0.00042 -0.00157 -1.33095 Z(18) -0.02054 0.00062 0.00181 -0.01873 X(19) 1.99723 -0.00043 -0.00034 1.99690 Y(19) -0.12089 -0.00003 0.00043 -0.12046 Z(19) -0.07060 0.00021 0.00098 -0.06962 X(20) 3.46713 -0.00008 -0.00029 3.46683 Y(20) -0.02183 0.00007 0.00044 -0.02139 Z(20) -0.07768 -0.00016 0.00103 -0.07665 X(21) 3.52144 0.00041 -0.00023 3.52121 Y(21) -2.44803 0.00002 0.00026 -2.44777 Z(21) -0.01371 -0.00020 -0.00071 -0.01441 X(22) 4.20962 0.00030 -0.00033 4.20930 Y(22) -1.16248 -0.00011 0.00035 -1.16212 Z(22) -0.04868 -0.00001 -0.00002 -0.04870 X(23) 2.10281 0.00002 -0.00027 2.10254 Y(23) -2.45783 0.00020 0.00031 -2.45752 Z(23) -0.01711 -0.00009 0.00019 -0.01692 X(24) 1.56832 0.00016 -0.00030 1.56802 Y(24) -3.41665 -0.00024 0.00030 -3.41636 Z(24) 0.00490 0.00057 0.00073 0.00563 X(25) 3.89095 0.00005 0.00021 3.89115 Y(25) 0.98385 0.00027 0.00031 0.98416 Z(25) -0.10354 0.00019 0.00208 -0.10146 X(26) 1.31282 0.00016 -0.00035 1.31247 Y(26) 0.91805 0.00006 0.00043 0.91847 Z(26) -0.08594 0.00028 0.00132 -0.08462 X(27) 1.35923 0.00005 -0.00029 1.35895 Y(27) -1.37046 -0.00002 0.00035 -1.37011 Z(27) -0.04499 -0.00013 0.00086 -0.04413 X(28) 5.64305 -0.00042 -0.00028 5.64277 Y(28) -1.44418 -0.00026 0.00052 -1.44366 Z(28) -0.03814 0.00011 -0.00032 -0.03845 X(29) 4.49005 -0.00010 -0.00008 4.48998 Y(29) -3.44447 0.00015 0.00034 -3.44413 Z(29) 0.01936 -0.00017 -0.00134 0.01802 X(30) 5.79476 -0.00028 -0.00018 5.79458 Y(30) -2.81034 0.00016 0.00052 -2.80983 Z(30) 0.00361 -0.00020 -0.00112 0.00249 X(31) 6.43400 0.00040 -0.00020 6.43380 Y(31) -0.69663 -0.00006 0.00053 -0.69610 Z(31) -0.05887 0.00016 -0.00015 -0.05902 X(32) 6.74245 -0.00002 -0.00014 6.74231 Y(32) -3.34767 -0.00024 0.00052 -3.34715 Z(32) 0.02224 0.00003 -0.00149 0.02076 X(33) 4.31344 -0.00008 0.00034 4.31378 Y(33) -4.51982 0.00018 0.00025 -4.51958 Z(33) 0.05317 -0.00069 -0.00205 0.05112 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 72 -856.99949102 -1.81e-06 1.09e-04 * 3.31e-05 o 4.34e-03 1.43e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2481296209 -0.0855277658 0.0278475777 C -3.6452792342 0.0353182535 0.0377637494 C -3.3603393286 2.4941312440 0.0363119763 C -4.2307468280 1.3078441379 0.0424589459 C -2.0004225053 2.3079739621 0.0214387874 H -6.4603943736 1.1546641252 0.0638338641 H -6.4071216880 3.8354676266 0.0682856210 N -1.5875208479 -1.2737071827 0.0479374245 N -1.4748510563 1.0499610836 0.0166910297 H -3.8731567631 4.6873480163 0.0451392108 C -5.5265029445 3.1915614500 0.0582408653 H -1.2681152859 3.1162146622 0.0107531601 H -4.2507942767 -0.8733601536 0.0487093764 C -5.5651133538 1.7742875176 0.0558280237 C -4.2033403432 3.6501294265 0.0463825507 H -0.4420675045 0.9468166916 -0.0106075151 H -2.1331099506 -2.1187987264 -0.0395128867 H -0.5585135445 -1.3309455218 -0.0187285113 C 1.9968972539 -0.1204570423 -0.0696162898 C 3.4668339336 -0.0213936242 -0.0766497459 C 3.5212135424 -2.4477746890 -0.0144136716 C 4.2092991042 -1.1621246711 -0.0486967288 C 2.1025393787 -2.4575215103 -0.0169190410 H 1.5680249431 -3.4163554385 0.0056311317 H 3.8911524266 0.9841581893 -0.1014574381 O 1.3124674353 0.9184730844 -0.0846228964 N 1.3589455661 -1.3701078490 -0.0441251877 C 5.6427679325 -1.4436621657 -0.0384546287 C 4.4899752918 -3.4441274967 0.0180192510 C 5.7945772471 -2.8098257009 0.0024921013 H 6.4338041358 -0.6961039197 -0.0590234158 H 6.7423075415 -3.3471478553 0.0207558520 H 4.3137763387 -4.5195761456 0.0511208106 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.248156301407 -0.085558385827 0.027834119110 C -3.645305914646 0.035287633386 0.037750290802 C -3.360366009133 2.494100623908 0.036298517769 C -4.230773508523 1.307813517808 0.042445487308 C -2.000449185835 2.307943342024 0.021425328810 H -6.460421054114 1.154633505114 0.063820405511 H -6.407148368491 3.835437006485 0.068272162395 N -1.587547528395 -1.273737802736 0.047923965915 N -1.474877736782 1.049930463512 0.016677571099 H -3.873183443629 4.687317396265 0.045125752237 C -5.526529624986 3.191530829933 0.058227406718 H -1.268141966423 3.116184042104 0.010739701574 H -4.250820957207 -0.873390773646 0.048695917820 C -5.565140034261 1.774256897514 0.055814565136 C -4.203367023714 3.650098806386 0.046369092096 H -0.442094184986 0.946786071537 -0.010620973668 H -2.133136631123 -2.118829346508 -0.039526345245 H -0.558540225015 -1.330976141901 -0.018741969814 C 1.996870573415 -0.120487662361 -0.069629748375 C 3.466807253083 -0.021424244261 -0.076663204462 C 3.521186861870 -2.447805309033 -0.014427130165 C 4.209272423735 -1.162155291149 -0.048710187403 C 2.102512698164 -2.457552130368 -0.016932499564 H 1.567998262652 -3.416386058581 0.005617673175 H 3.891125746126 0.984127569191 -0.101470896697 O 1.312440754788 0.918442464375 -0.084636354913 N 1.358918885562 -1.370138469093 -0.044138646289 C 5.642741252000 -1.443692785809 -0.038468087237 C 4.489948611317 -3.444158116734 0.018005792430 C 5.794550566656 -2.809856320994 0.002478642742 H 6.433777455346 -0.696134539729 -0.059036874364 H 6.742280860984 -3.347178475379 0.020742393451 H 4.313749658250 -4.519606765718 0.051107352033 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 18:21:38 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.248156301407 -0.085558385827 0.027834119110 12.000000000000 C -3.645305914646 0.035287633386 0.037750290802 12.000000000000 C -3.360366009133 2.494100623908 0.036298517769 12.000000000000 C -4.230773508523 1.307813517808 0.042445487308 12.000000000000 C -2.000449185835 2.307943342024 0.021425328810 12.000000000000 H -6.460421054114 1.154633505114 0.063820405511 1.007825032230 H -6.407148368491 3.835437006485 0.068272162395 1.007825032230 N -1.587547528395 -1.273737802736 0.047923965915 14.003074004430 N -1.474877736782 1.049930463512 0.016677571099 14.003074004430 H -3.873183443629 4.687317396265 0.045125752237 1.007825032230 C -5.526529624986 3.191530829933 0.058227406718 12.000000000000 H -1.268141966423 3.116184042104 0.010739701574 1.007825032230 H -4.250820957207 -0.873390773646 0.048695917820 1.007825032230 C -5.565140034261 1.774256897514 0.055814565136 12.000000000000 C -4.203367023714 3.650098806386 0.046369092096 12.000000000000 H -0.442094184986 0.946786071537 -0.010620973668 1.007825032230 H -2.133136631123 -2.118829346508 -0.039526345245 1.007825032230 H -0.558540225015 -1.330976141901 -0.018741969814 1.007825032230 C 1.996870573415 -0.120487662361 -0.069629748375 12.000000000000 C 3.466807253083 -0.021424244261 -0.076663204462 12.000000000000 C 3.521186861870 -2.447805309033 -0.014427130165 12.000000000000 C 4.209272423735 -1.162155291149 -0.048710187403 12.000000000000 C 2.102512698164 -2.457552130368 -0.016932499564 12.000000000000 H 1.567998262652 -3.416386058581 0.005617673175 1.007825032230 H 3.891125746126 0.984127569191 -0.101470896697 1.007825032230 O 1.312440754788 0.918442464375 -0.084636354913 15.994914619570 N 1.358918885562 -1.370138469093 -0.044138646289 14.003074004430 C 5.642741252000 -1.443692785809 -0.038468087237 12.000000000000 C 4.489948611317 -3.444158116734 0.018005792430 12.000000000000 C 5.794550566656 -2.809856320994 0.002478642742 12.000000000000 H 6.433777455346 -0.696134539729 -0.059036874364 1.007825032230 H 6.742280860984 -3.347178475379 0.020742393451 1.007825032230 H 4.313749658250 -4.519606765718 0.051107352033 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04845 B = 0.00392 C = 0.00363 [cm^-1] Rotational constants: A = 1452.45415 B = 117.45821 C = 108.68050 [MHz] Nuclear repulsion = 1324.706409120702574 Charge = 0 Multiplicity = 1 Electrons = 138 Nalpha = 69 Nbeta = 69 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682292 Total Blocks = 5018 Max Points = 256 Max Functions = 242 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8-9, 27 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 26 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5, 11, 14-15, 19-23, 28-30 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10, 12-13, 16-18, 24-25, 31-33 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 8-9, 27 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 26 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.719968.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.031 GiB; user supplied 45.817 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 46916 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 34.3071 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.077 [GiB]. Minimum eigenvalue in the overlap matrix is 4.1837717130E-04. Reciprocal condition number of the overlap matrix is 6.9708371487E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 345 345 69 69 69 0 ------------------------------------------------------- Total 345 345 69 69 69 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -856.99941457602552 -8.56999e+02 9.15197e-06 @DF-RKS iter 1: -856.99949065470992 -7.60787e-05 2.93876e-06 DIIS @DF-RKS iter 2: -856.99926186896357 2.28786e-04 3.93216e-05 DIIS @DF-RKS iter 3: -856.99949181502416 -2.29946e-04 1.21448e-06 DIIS @DF-RKS iter 4: -856.99949190814777 -9.31236e-08 5.19122e-07 DIIS @DF-RKS iter 5: -856.99949192141275 -1.32650e-08 1.76569e-07 DIIS @DF-RKS iter 6: -856.99949192488782 -3.47507e-09 7.48765e-08 DIIS @DF-RKS iter 7: -856.99949192529800 -4.10182e-10 2.35397e-08 DIIS @DF-RKS iter 8: -856.99949192532165 -2.36469e-11 9.43098e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 138.0000248605 ; deviation = 2.486e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.135615 2A -14.378930 3A -14.343408 4A -14.336946 5A -10.297125 6A -10.275023 7A -10.255290 8A -10.235637 9A -10.221870 10A -10.218354 11A -10.217633 12A -10.209561 13A -10.208373 14A -10.201664 15A -10.186609 16A -10.184469 17A -10.176806 18A -10.170174 19A -10.164390 20A -10.159115 21A -1.047404 22A -0.992087 23A -0.938632 24A -0.905063 25A -0.883026 26A -0.850370 27A -0.787864 28A -0.767622 29A -0.748907 30A -0.739151 31A -0.693379 32A -0.680081 33A -0.644268 34A -0.635551 35A -0.604584 36A -0.590133 37A -0.571136 38A -0.564189 39A -0.541641 40A -0.537670 41A -0.513674 42A -0.498834 43A -0.493034 44A -0.479095 45A -0.473857 46A -0.455395 47A -0.448090 48A -0.439695 49A -0.437451 50A -0.432675 51A -0.431370 52A -0.406654 53A -0.401630 54A -0.386751 55A -0.384440 56A -0.369776 57A -0.367087 58A -0.361627 59A -0.351954 60A -0.334240 61A -0.331246 62A -0.319741 63A -0.297367 64A -0.278905 65A -0.268979 66A -0.250000 67A -0.237451 68A -0.214916 69A -0.153524 Virtual: 70A -0.139458 71A -0.035646 72A -0.025937 73A 0.025145 74A 0.032010 75A 0.055603 76A 0.059611 77A 0.070495 78A 0.079859 79A 0.087069 80A 0.089268 81A 0.098009 82A 0.101106 83A 0.107406 84A 0.117608 85A 0.118857 86A 0.135730 87A 0.145279 88A 0.150803 89A 0.161525 90A 0.167461 91A 0.168903 92A 0.197119 93A 0.203655 94A 0.222147 95A 0.235957 96A 0.248917 97A 0.253270 98A 0.268790 99A 0.282122 100A 0.286455 101A 0.297722 102A 0.307018 103A 0.318826 104A 0.323712 105A 0.347086 106A 0.371983 107A 0.381157 108A 0.386728 109A 0.393196 110A 0.403058 111A 0.413297 112A 0.415699 113A 0.424388 114A 0.431736 115A 0.442035 116A 0.453689 117A 0.460654 118A 0.471691 119A 0.473395 120A 0.477307 121A 0.483258 122A 0.483558 123A 0.489424 124A 0.494805 125A 0.500516 126A 0.504782 127A 0.510243 128A 0.510725 129A 0.512707 130A 0.520308 131A 0.522885 132A 0.539835 133A 0.540318 134A 0.547673 135A 0.551850 136A 0.563394 137A 0.564655 138A 0.583476 139A 0.587566 140A 0.596651 141A 0.597594 142A 0.606607 143A 0.614242 144A 0.618710 145A 0.619297 146A 0.630473 147A 0.643918 148A 0.652390 149A 0.662523 150A 0.677299 151A 0.682010 152A 0.683837 153A 0.694201 154A 0.698765 155A 0.703052 156A 0.704345 157A 0.717723 158A 0.721238 159A 0.725164 160A 0.735665 161A 0.758773 162A 0.771227 163A 0.803225 164A 0.812528 165A 0.814577 166A 0.831682 167A 0.836539 168A 0.848969 169A 0.857540 170A 0.867382 171A 0.876719 172A 0.885824 173A 0.891321 174A 0.899056 175A 0.913374 176A 0.920386 177A 0.922679 178A 0.926519 179A 0.942652 180A 0.956265 181A 0.962664 182A 0.965058 183A 0.990560 184A 0.993546 185A 1.002386 186A 1.009705 187A 1.015109 188A 1.019670 189A 1.030599 190A 1.035261 191A 1.039532 192A 1.041087 193A 1.047651 194A 1.053260 195A 1.060039 196A 1.064859 197A 1.084579 198A 1.100441 199A 1.113078 200A 1.118341 201A 1.129391 202A 1.149986 203A 1.157620 204A 1.175387 205A 1.184040 206A 1.186270 207A 1.191618 208A 1.198072 209A 1.228687 210A 1.242479 211A 1.244173 212A 1.291362 213A 1.301858 214A 1.314508 215A 1.322985 216A 1.346966 217A 1.365690 218A 1.383843 219A 1.392720 220A 1.404777 221A 1.417124 222A 1.423790 223A 1.437649 224A 1.443873 225A 1.453917 226A 1.471192 227A 1.475766 228A 1.495618 229A 1.499632 230A 1.510214 231A 1.514835 232A 1.524677 233A 1.528633 234A 1.540180 235A 1.545746 236A 1.555955 237A 1.559840 238A 1.561261 239A 1.575458 240A 1.591881 241A 1.597826 242A 1.612433 243A 1.615038 244A 1.620378 245A 1.628799 246A 1.634569 247A 1.638486 248A 1.662903 249A 1.673255 250A 1.678162 251A 1.683205 252A 1.685375 253A 1.687240 254A 1.692670 255A 1.696446 256A 1.704707 257A 1.735507 258A 1.738857 259A 1.745761 260A 1.746495 261A 1.778116 262A 1.782693 263A 1.783192 264A 1.795701 265A 1.801620 266A 1.805459 267A 1.818073 268A 1.820047 269A 1.829309 270A 1.852684 271A 1.869745 272A 1.872150 273A 1.879055 274A 1.884863 275A 1.902027 276A 1.905664 277A 1.933400 278A 1.937050 279A 1.962932 280A 1.983209 281A 2.010348 282A 2.026481 283A 2.037422 284A 2.047205 285A 2.057451 286A 2.060592 287A 2.070477 288A 2.082426 289A 2.093821 290A 2.108412 291A 2.119511 292A 2.135461 293A 2.142229 294A 2.150550 295A 2.164757 296A 2.171242 297A 2.180585 298A 2.197007 299A 2.208970 300A 2.224952 301A 2.241487 302A 2.251343 303A 2.255844 304A 2.269075 305A 2.286686 306A 2.313257 307A 2.372098 308A 2.382577 309A 2.397642 310A 2.423270 311A 2.436236 312A 2.442335 313A 2.456566 314A 2.460165 315A 2.466438 316A 2.480447 317A 2.495887 318A 2.502896 319A 2.506506 320A 2.532254 321A 2.545293 322A 2.590366 323A 2.611570 324A 2.624202 325A 2.658912 326A 2.687461 327A 2.704724 328A 2.712954 329A 2.766860 330A 2.806673 331A 2.809089 332A 2.819693 333A 2.880157 334A 2.935033 335A 2.963799 336A 3.003906 337A 3.019939 338A 3.040795 339A 3.215585 340A 3.261762 341A 3.301423 342A 3.344615 343A 3.391685 344A 3.507532 345A 3.559323 Final Occupation by Irrep: A DOCC [ 69 ] NA [ 69 ] NB [ 69 ] @DF-RKS Final Energy: -856.99949192532165 => Energetics <= Nuclear Repulsion Energy = 1324.7064091207025740 One-Electron Energy = -3790.7791567150356968 Two-Electron Energy = 1707.0042744122235945 DFT Exchange-Correlation Energy = -97.9310187432120642 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -856.9994919253215357 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 : 3.7635713 -2.2804414 1.4831299 Dipole Y : -0.0827239 -1.4702996 -1.5530235 Dipole Z : -0.1225397 0.0789603 -0.0435794 Magnitude : 2.1478956 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Apr 14 18:23:35 2023 Module time: user time = 116.26 seconds = 1.94 minutes system time = 0.58 seconds = 0.01 minutes total time = 117 seconds = 1.95 minutes Total time: user time = 17428.01 seconds = 290.47 minutes system time = 110.74 seconds = 1.85 minutes total time = 17566 seconds = 292.77 minutes *** tstart() called on luna74.fzu.cz *** at Fri Apr 14 18:23:35 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.248156301407 -0.085558385827 0.027834119110 12.000000000000 C -3.645305914646 0.035287633386 0.037750290802 12.000000000000 C -3.360366009133 2.494100623908 0.036298517769 12.000000000000 C -4.230773508523 1.307813517808 0.042445487308 12.000000000000 C -2.000449185835 2.307943342024 0.021425328810 12.000000000000 H -6.460421054114 1.154633505114 0.063820405511 1.007825032230 H -6.407148368491 3.835437006485 0.068272162395 1.007825032230 N -1.587547528395 -1.273737802736 0.047923965915 14.003074004430 N -1.474877736782 1.049930463512 0.016677571099 14.003074004430 H -3.873183443629 4.687317396265 0.045125752237 1.007825032230 C -5.526529624986 3.191530829933 0.058227406718 12.000000000000 H -1.268141966423 3.116184042104 0.010739701574 1.007825032230 H -4.250820957207 -0.873390773646 0.048695917820 1.007825032230 C -5.565140034261 1.774256897514 0.055814565136 12.000000000000 C -4.203367023714 3.650098806386 0.046369092096 12.000000000000 H -0.442094184986 0.946786071537 -0.010620973668 1.007825032230 H -2.133136631123 -2.118829346508 -0.039526345245 1.007825032230 H -0.558540225015 -1.330976141901 -0.018741969814 1.007825032230 C 1.996870573415 -0.120487662361 -0.069629748375 12.000000000000 C 3.466807253083 -0.021424244261 -0.076663204462 12.000000000000 C 3.521186861870 -2.447805309033 -0.014427130165 12.000000000000 C 4.209272423735 -1.162155291149 -0.048710187403 12.000000000000 C 2.102512698164 -2.457552130368 -0.016932499564 12.000000000000 H 1.567998262652 -3.416386058581 0.005617673175 1.007825032230 H 3.891125746126 0.984127569191 -0.101470896697 1.007825032230 O 1.312440754788 0.918442464375 -0.084636354913 15.994914619570 N 1.358918885562 -1.370138469093 -0.044138646289 14.003074004430 C 5.642741252000 -1.443692785809 -0.038468087237 12.000000000000 C 4.489948611317 -3.444158116734 0.018005792430 12.000000000000 C 5.794550566656 -2.809856320994 0.002478642742 12.000000000000 H 6.433777455346 -0.696134539729 -0.059036874364 1.007825032230 H 6.742280860984 -3.347178475379 0.020742393451 1.007825032230 H 4.313749658250 -4.519606765718 0.051107352033 1.007825032230 Nuclear repulsion = 1324.706409120702574 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 159 Number of basis functions: 345 Number of Cartesian functions: 365 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 597 Number of basis functions: 1699 Number of Cartesian functions: 1945 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 682292 Total Blocks = 5018 Max Points = 256 Max Functions = 242 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000058921533 0.000017596149 0.000018681868 2 0.000009322610 0.000013770643 -0.000026345667 3 -0.000027253697 0.000016685058 0.000002289343 4 -0.000023168906 -0.000001544213 0.000003873522 5 0.000010871999 -0.000030214229 0.000021684492 6 0.000007404503 -0.000011895115 0.000003743161 7 0.000005380706 0.000009806658 0.000007844893 8 -0.000026081583 -0.000024119994 -0.000129440121 9 0.000019288955 0.000002574084 -0.000015295274 10 -0.000008940503 0.000017205227 0.000004228626 11 -0.000004512208 -0.000009970581 0.000010130105 12 0.000022249962 -0.000022153547 -0.000004091293 13 0.000033186158 -0.000042371953 0.000009612799 14 0.000019444930 0.000032613619 0.000034052347 15 0.000004934961 -0.000038877901 0.000008297235 16 -0.000023511588 -0.000006915280 0.000045917225 17 -0.000003399318 0.000027108207 0.000046082198 18 -0.000032801270 -0.000016472995 -0.000041915657 19 0.000009813146 0.000027458890 -0.000041808356 20 -0.000018229989 0.000012213596 0.000013101135 21 -0.000032911725 -0.000019370982 0.000004521544 22 -0.000029112395 -0.000003427603 -0.000000618632 23 -0.000024246652 -0.000022832125 0.000007469242 24 -0.000029013034 0.000009512942 -0.000047042854 25 0.000050325007 -0.000012142566 -0.000005225747 26 -0.000024316400 -0.000000386851 -0.000035335962 27 -0.000022236947 0.000001798225 0.000005416886 28 0.000024766372 0.000019195820 -0.000002602308 29 0.000011789364 -0.000018419495 0.000029906603 30 0.000009796599 0.000001180536 0.000023531108 31 -0.000005659973 0.000026628694 -0.000027162764 32 0.000012256855 0.000016664456 0.000001448849 33 0.000033046395 -0.000032627777 0.000074411861 *** tstop() called on luna74.fzu.cz at Fri Apr 14 18:24:30 2023 Module time: user time = 53.69 seconds = 0.89 minutes system time = 0.52 seconds = 0.01 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 17481.71 seconds = 291.36 minutes system time = 111.26 seconds = 1.85 minutes total time = 17621 seconds = 293.68 minutes ----------------------------------------- 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 -4.24839970 -0.16168192 0.05259886 6.000000 12.000000 -6.88862982 0.06668396 0.07133771 6.000000 12.000000 -6.35017144 4.71316711 0.06859426 6.000000 12.000000 -7.99500323 2.47140937 0.08021035 6.000000 12.000000 -3.78030109 4.36138083 0.04048800 1.000000 1.007825 -12.20842645 2.18194110 0.12060309 1.000000 1.007825 -12.10775566 7.24792551 0.12901569 7.000000 14.003074 -3.00003004 -2.40701560 0.09056317 7.000000 14.003074 -2.78711499 1.98408103 0.03151604 1.000000 1.007825 -7.31925594 8.85774614 0.08527531 6.000000 12.000000 -10.44362742 6.03111919 0.11003385 1.000000 1.007825 -2.39644100 5.88873440 0.02029509 1.000000 1.007825 -8.03288742 -1.65046936 0.09202195 6.000000 12.000000 -10.51659051 3.35285961 0.10547424 6.000000 12.000000 -7.94321248 6.89768707 0.08762488 1.000000 1.007825 -0.83543693 1.78916637 -0.02007073 1.000000 1.007825 -4.03104402 -4.00400717 -0.07469397 1.000000 1.007825 -1.05548806 -2.51518039 -0.03541719 6.000000 12.000000 3.77353849 -0.22768868 -0.13158115 6.000000 12.000000 6.55131624 -0.04048595 -0.14487246 6.000000 12.000000 6.65407881 -4.62568164 -0.02726332 6.000000 12.000000 7.95437207 -2.19615522 -0.09204891 6.000000 12.000000 3.97317317 -4.64410047 -0.03199779 1.000000 1.007825 2.96308728 -6.45603399 0.01061586 1.000000 1.007825 7.35316198 1.85973158 -0.19175220 8.000000 15.994915 2.48015358 1.73560472 -0.15993953 7.000000 14.003074 2.56798452 -2.58918646 -0.08340995 6.000000 12.000000 10.66323556 -2.72818397 -0.07269415 6.000000 12.000000 8.48477319 -6.50851557 0.03402602 6.000000 12.000000 10.95011359 -5.30985890 0.00468396 1.000000 1.007825 12.15807734 -1.31550363 -0.11156352 1.000000 1.007825 12.74106429 -6.32525061 0.03919744 1.000000 1.007825 8.15180543 -8.54081898 0.09657890 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.248400 -2.248156 Y(1) = -0.161682 -0.085558 Z(1) = 0.052599 0.027834 X(2) = -6.888630 -3.645306 Y(2) = 0.066684 0.035288 Z(2) = 0.071338 0.037750 X(3) = -6.350171 -3.360366 Y(3) = 4.713167 2.494101 Z(3) = 0.068594 0.036299 X(4) = -7.995003 -4.230774 Y(4) = 2.471409 1.307814 Z(4) = 0.080210 0.042445 X(5) = -3.780301 -2.000449 Y(5) = 4.361381 2.307943 Z(5) = 0.040488 0.021425 X(6) = -12.208426 -6.460421 Y(6) = 2.181941 1.154634 Z(6) = 0.120603 0.063820 X(7) = -12.107756 -6.407148 Y(7) = 7.247926 3.835437 Z(7) = 0.129016 0.068272 X(8) = -3.000030 -1.587548 Y(8) = -2.407016 -1.273738 Z(8) = 0.090563 0.047924 X(9) = -2.787115 -1.474878 Y(9) = 1.984081 1.049930 Z(9) = 0.031516 0.016678 X(10) = -7.319256 -3.873183 Y(10) = 8.857746 4.687317 Z(10) = 0.085275 0.045126 X(11) = -10.443627 -5.526530 Y(11) = 6.031119 3.191531 Z(11) = 0.110034 0.058227 X(12) = -2.396441 -1.268142 Y(12) = 5.888734 3.116184 Z(12) = 0.020295 0.010740 X(13) = -8.032887 -4.250821 Y(13) = -1.650469 -0.873391 Z(13) = 0.092022 0.048696 X(14) = -10.516591 -5.565140 Y(14) = 3.352860 1.774257 Z(14) = 0.105474 0.055815 X(15) = -7.943212 -4.203367 Y(15) = 6.897687 3.650099 Z(15) = 0.087625 0.046369 X(16) = -0.835437 -0.442094 Y(16) = 1.789166 0.946786 Z(16) = -0.020071 -0.010621 X(17) = -4.031044 -2.133137 Y(17) = -4.004007 -2.118829 Z(17) = -0.074694 -0.039526 X(18) = -1.055488 -0.558540 Y(18) = -2.515180 -1.330976 Z(18) = -0.035417 -0.018742 X(19) = 3.773538 1.996871 Y(19) = -0.227689 -0.120488 Z(19) = -0.131581 -0.069630 X(20) = 6.551316 3.466807 Y(20) = -0.040486 -0.021424 Z(20) = -0.144872 -0.076663 X(21) = 6.654079 3.521187 Y(21) = -4.625682 -2.447805 Z(21) = -0.027263 -0.014427 X(22) = 7.954372 4.209272 Y(22) = -2.196155 -1.162155 Z(22) = -0.092049 -0.048710 X(23) = 3.973173 2.102513 Y(23) = -4.644100 -2.457552 Z(23) = -0.031998 -0.016932 X(24) = 2.963087 1.567998 Y(24) = -6.456034 -3.416386 Z(24) = 0.010616 0.005618 X(25) = 7.353162 3.891126 Y(25) = 1.859732 0.984128 Z(25) = -0.191752 -0.101471 X(26) = 2.480154 1.312441 Y(26) = 1.735605 0.918442 Z(26) = -0.159940 -0.084636 X(27) = 2.567985 1.358919 Y(27) = -2.589186 -1.370138 Z(27) = -0.083410 -0.044139 X(28) = 10.663236 5.642741 Y(28) = -2.728184 -1.443693 Z(28) = -0.072694 -0.038468 X(29) = 8.484773 4.489949 Y(29) = -6.508516 -3.444158 Z(29) = 0.034026 0.018006 X(30) = 10.950114 5.794551 Y(30) = -5.309859 -2.809856 Z(30) = 0.004684 0.002479 X(31) = 12.158077 6.433777 Y(31) = -1.315504 -0.696135 Z(31) = -0.111564 -0.059037 X(32) = 12.741064 6.742281 Y(32) = -6.325251 -3.347178 Z(32) = 0.039197 0.020742 X(33) = 8.151805 4.313750 Y(33) = -8.540819 -4.519607 Z(33) = 0.096579 0.051107 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.24816 0.00049 0.00020 -2.24796 Y(1) -0.08556 -0.00014 -0.00060 -0.08616 Z(1) 0.02783 -0.00015 0.00027 0.02810 X(2) -3.64531 -0.00008 0.00017 -3.64513 Y(2) 0.03529 -0.00011 -0.00021 0.03507 Z(2) 0.03775 0.00022 -0.00004 0.03771 X(3) -3.36037 0.00022 0.00058 -3.35979 Y(3) 2.49410 -0.00014 -0.00021 2.49389 Z(3) 0.03630 -0.00002 -0.00069 0.03560 X(4) -4.23077 0.00019 0.00039 -4.23038 Y(4) 1.30781 0.00001 -0.00006 1.30775 Z(4) 0.04245 -0.00003 -0.00039 0.04206 X(5) -2.00045 -0.00009 0.00054 -1.99991 Y(5) 2.30794 0.00025 -0.00057 2.30738 Z(5) 0.02143 -0.00018 -0.00017 0.02126 X(6) -6.46042 -0.00006 0.00030 -6.46012 Y(6) 1.15463 0.00010 0.00028 1.15491 Z(6) 0.06382 -0.00003 0.00024 0.06406 X(7) -6.40715 -0.00004 0.00074 -6.40641 Y(7) 3.83544 -0.00008 0.00034 3.83578 Z(7) 0.06827 -0.00006 -0.00043 0.06784 X(8) -1.58755 0.00021 -0.00023 -1.58777 Y(8) -1.27374 0.00020 -0.00085 -1.27459 Z(8) 0.04792 0.00107 0.00198 0.04991 X(9) -1.47488 -0.00016 0.00030 -1.47458 Y(9) 1.04993 -0.00002 -0.00072 1.04921 Z(9) 0.01668 0.00013 0.00039 0.01706 X(10) -3.87318 0.00007 0.00053 -3.87266 Y(10) 4.68732 -0.00014 -0.00005 4.68727 Z(10) 0.04513 -0.00003 -0.00174 0.04338 X(11) -5.52653 0.00004 0.00057 -5.52596 Y(11) 3.19153 0.00008 0.00011 3.19164 Z(11) 0.05823 -0.00008 -0.00059 0.05764 X(12) -1.26814 -0.00018 0.00080 -1.26734 Y(12) 3.11618 0.00018 -0.00079 3.11539 Z(12) 0.01074 0.00003 0.00027 0.01101 X(13) -4.25082 -0.00027 -0.00018 -4.25100 Y(13) -0.87339 0.00035 0.00006 -0.87333 Z(13) 0.04870 -0.00008 -0.00010 0.04860 X(14) -5.56514 -0.00016 0.00039 -5.56475 Y(14) 1.77426 -0.00027 0.00011 1.77437 Z(14) 0.05581 -0.00028 -0.00030 0.05551 X(15) -4.20337 -0.00004 0.00066 -4.20271 Y(15) 3.65010 0.00032 -0.00008 3.65002 Z(15) 0.04637 -0.00007 -0.00100 0.04537 X(16) -0.44209 0.00019 0.00041 -0.44169 Y(16) 0.94679 0.00006 -0.00070 0.94608 Z(16) -0.01062 -0.00038 0.00054 -0.01008 X(17) -2.13314 0.00003 -0.00048 -2.13362 Y(17) -2.11883 -0.00022 -0.00049 -2.11932 Z(17) -0.03953 -0.00038 -0.00090 -0.04043 X(18) -0.55854 0.00027 -0.00021 -0.55875 Y(18) -1.33098 0.00014 -0.00110 -1.33208 Z(18) -0.01874 0.00035 0.00182 -0.01692 X(19) 1.99687 -0.00008 -0.00024 1.99663 Y(19) -0.12049 -0.00023 0.00025 -0.12024 Z(19) -0.06963 0.00034 0.00083 -0.06880 X(20) 3.46681 0.00015 -0.00025 3.46656 Y(20) -0.02142 -0.00010 0.00029 -0.02114 Z(20) -0.07666 -0.00011 0.00073 -0.07593 X(21) 3.52119 0.00027 -0.00019 3.52100 Y(21) -2.44781 0.00016 0.00032 -2.44748 Z(21) -0.01443 -0.00004 -0.00065 -0.01508 X(22) 4.20927 0.00024 -0.00021 4.20907 Y(22) -1.16216 0.00003 0.00030 -1.16186 Z(22) -0.04871 0.00001 -0.00006 -0.04877 X(23) 2.10251 0.00020 -0.00017 2.10234 Y(23) -2.45755 0.00019 0.00032 -2.45724 Z(23) -0.01693 -0.00006 0.00015 -0.01678 X(24) 1.56800 0.00024 -0.00011 1.56789 Y(24) -3.41639 -0.00008 0.00031 -3.41608 Z(24) 0.00562 0.00039 0.00101 0.00663 X(25) 3.89113 -0.00041 -0.00017 3.89095 Y(25) 0.98413 0.00010 0.00030 0.98443 Z(25) -0.10147 0.00004 0.00160 -0.09987 X(26) 1.31244 0.00020 -0.00013 1.31231 Y(26) 0.91844 0.00000 0.00032 0.91876 Z(26) -0.08464 0.00029 0.00126 -0.08337 X(27) 1.35892 0.00018 -0.00020 1.35872 Y(27) -1.37014 -0.00001 0.00027 -1.36987 Z(27) -0.04414 -0.00004 0.00057 -0.04357 X(28) 5.64274 -0.00020 -0.00031 5.64243 Y(28) -1.44369 -0.00016 0.00026 -1.44343 Z(28) -0.03847 0.00002 -0.00022 -0.03869 X(29) 4.48995 -0.00010 -0.00026 4.48969 Y(29) -3.44416 0.00015 0.00031 -3.44385 Z(29) 0.01801 -0.00025 -0.00129 0.01672 X(30) 5.79455 -0.00008 -0.00034 5.79421 Y(30) -2.80986 -0.00001 0.00026 -2.80960 Z(30) 0.00248 -0.00019 -0.00096 0.00152 X(31) 6.43378 0.00005 -0.00017 6.43361 Y(31) -0.69613 -0.00022 0.00012 -0.69602 Z(31) -0.05904 0.00022 0.00012 -0.05892 X(32) 6.74228 -0.00010 -0.00038 6.74190 Y(32) -3.34718 -0.00014 0.00022 -3.34696 Z(32) 0.02074 -0.00001 -0.00108 0.01966 X(33) 4.31375 -0.00027 -0.00015 4.31360 Y(33) -4.51961 0.00027 0.00030 -4.51931 Z(33) 0.05111 -0.00061 -0.00222 0.04889 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 73 -856.99949193 -9.08e-07 * 1.29e-04 * 2.70e-05 o 4.19e-03 1.21e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2479586280 -0.0861568241 0.0280996131 C -3.6451349987 0.0350730181 0.0377094030 C -3.3597897721 2.4938937929 0.0356037536 C -4.2303829284 1.3077525483 0.0420558337 C -1.9999071045 2.3073773216 0.0212593590 H -6.4601215907 1.1549108757 0.0640603947 H -6.4064078266 3.8357795352 0.0678426370 N -1.5877749014 -1.2745891818 0.0499088575 N -1.4745787257 1.0492118009 0.0170631284 H -3.8726580980 4.6872679706 0.0433807605 C -5.5259579543 3.1916430467 0.0576351030 H -1.2673431954 3.1153917346 0.0110090186 H -4.2509979150 -0.8733349740 0.0485997773 C -5.5647481504 1.7743675792 0.0555131006 C -4.2027068866 3.6500152619 0.0453668440 H -0.4416888644 0.9460813126 -0.0100826193 H -2.1336183966 -2.1193165672 -0.0404266105 H -0.5587527808 -1.3320781977 -0.0169214277 C 1.9966324080 -0.1202389545 -0.0688010866 C 3.4665590385 -0.0211369616 -0.0759301505 C 3.5209989511 -2.4474831408 -0.0150763433 C 4.2090666369 -1.1618557131 -0.0487665702 C 2.1023407246 -2.4572364422 -0.0167845159 H 1.5678914911 -3.4160807455 0.0066275277 H 3.8909522217 0.9844257884 -0.0998721435 O 1.3123113541 0.9187621336 -0.0833720014 N 1.3587220348 -1.3698662942 -0.0435690602 C 5.6424303583 -1.4434302128 -0.0386880017 C 4.4896909770 -3.4438467605 0.0167203201 C 5.7942147547 -2.8095959392 0.0015226506 H 6.4336088854 -0.6960180293 -0.0589174941 H 6.7419001411 -3.3469624572 0.0196631048 H 4.3136019058 -4.5193084573 0.0488915173 Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.248156301407 -0.085558385827 0.027834119110 C -3.645305914646 0.035287633386 0.037750290802 C -3.360366009133 2.494100623908 0.036298517769 C -4.230773508523 1.307813517808 0.042445487308 C -2.000449185835 2.307943342024 0.021425328810 H -6.460421054114 1.154633505114 0.063820405511 H -6.407148368491 3.835437006485 0.068272162395 N -1.587547528395 -1.273737802736 0.047923965915 N -1.474877736782 1.049930463512 0.016677571099 H -3.873183443629 4.687317396265 0.045125752237 C -5.526529624986 3.191530829933 0.058227406718 H -1.268141966423 3.116184042104 0.010739701574 H -4.250820957207 -0.873390773646 0.048695917820 C -5.565140034261 1.774256897514 0.055814565136 C -4.203367023714 3.650098806386 0.046369092096 H -0.442094184986 0.946786071537 -0.010620973668 H -2.133136631123 -2.118829346508 -0.039526345245 H -0.558540225015 -1.330976141901 -0.018741969814 C 1.996870573415 -0.120487662361 -0.069629748375 C 3.466807253083 -0.021424244261 -0.076663204462 C 3.521186861870 -2.447805309033 -0.014427130165 C 4.209272423735 -1.162155291149 -0.048710187403 C 2.102512698164 -2.457552130368 -0.016932499564 H 1.567998262652 -3.416386058581 0.005617673175 H 3.891125746126 0.984127569191 -0.101470896697 O 1.312440754788 0.918442464375 -0.084636354913 N 1.358918885562 -1.370138469093 -0.044138646289 C 5.642741252000 -1.443692785809 -0.038468087237 C 4.489948611317 -3.444158116734 0.018005792430 C 5.794550566656 -2.809856320994 0.002478642742 H 6.433777455346 -0.696134539729 -0.059036874364 H 6.742280860984 -3.347178475379 0.020742393451 H 4.313749658250 -4.519606765718 0.051107352033 Psi4 stopped on: Friday, 14 April 2023 06:24PM Psi4 wall time for execution: 4:53:41.34 *** Psi4 exiting successfully. 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