----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.8 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 17 August 2023 10:19PM Process ID: 87707 Host: sibo-IDEAPAD PSIDATADIR: /home/sibo/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- memory 1500 mb basis mybas { assign 6-31+G** assign Fe lanl2dz } set { basis def2-svp reference uhf maxiter 200 print_trajectory_xyz_file True writer_file_label Psi4Test DFT_SPHERICAL_POINTS 590 DFT_RADIAL_POINTS 70 DFT_PRUNING_SCHEME TREUTLER } set_num_threads(3) with open("TACHCr_2xC4.xyz") as f: xyz=f.read() mol1=Molecule.from_string(xyz) mol1.set_molecular_charge(1) mol1.set_multiplicity(4) activate(mol1) optimize('b3lyp-d3',dertype=1) -------------------------------------------------------------------------- Memory set to 1.397 GiB by Python driver. Threads set to 3 by Python driver. Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on sibo-IDEAPAD *** at Thu Aug 17 22:19:02 2023 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1-3 entry N line 110 file /home/sibo/psi4conda/share/psi4/basis/def2-svp.gbs atoms 4-6, 13, 16, 19, 23, 26, 28, 30, 33, 36, 39, 43, 47, 51, 55 entry C line 90 file /home/sibo/psi4conda/share/psi4/basis/def2-svp.gbs atoms 7-12, 14-15, 17-18, 20-21, 24-25, 27, 29, 31-32, 34-35, 37-38, 40-42, 44-46, 48-50, 52-54, 56-58 entry H line 15 file /home/sibo/psi4conda/share/psi4/basis/def2-svp.gbs atoms 22 entry CR line 614 file /home/sibo/psi4conda/share/psi4/basis/def2-svp.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 3 Threads, 1430 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 4: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -0.623434136848 1.668817132015 -0.128830412662 14.003074004430 N -1.289284136848 -0.073386867985 1.134310587338 14.003074004430 N 0.764017863152 0.802486132015 1.428106587338 14.003074004430 C -0.338624136848 0.226551132015 2.202770587338 12.000000000000 C 0.407806863152 2.089522132015 0.821989587338 12.000000000000 C -1.821302136848 1.168935132015 0.560538587338 12.000000000000 H -0.741438136848 0.915323132015 2.962673587338 1.007825032230 H -0.038382136848 -0.667195867985 2.772039587338 1.007825032230 H 0.048240863152 2.829222132015 1.554226587338 1.007825032230 H 1.266966863152 2.569938132015 0.324558587338 1.007825032230 H -2.670153136848 0.998136132015 -0.120637412662 1.007825032230 H -2.211812136848 1.867532132015 1.317862587338 1.007825032230 C 2.020174863152 0.770844132015 2.054624587338 12.000000000000 H 2.296070863152 -0.258946867985 2.313281587338 1.007825032230 H 2.798884863152 1.139970132015 1.375379587338 1.007825032230 C -2.217224136848 -1.090966867985 1.400755587338 12.000000000000 H -2.788919136848 -1.342368867985 0.499452587338 1.007825032230 H -1.699513136848 -2.012176867985 1.694398587338 1.007825032230 C -0.846918136848 2.551881132015 -1.194795412662 12.000000000000 H 0.097504863152 2.784120132015 -1.701343412662 1.007825032230 H -1.495684136848 2.093454132015 -1.949660412662 1.007825032230 CR 0.193180863152 -0.226335867985 -0.311194412662 51.940506230000 C 2.027823863152 -0.999909867985 -0.462409412662 12.000000000000 H 2.890961863152 -0.592058867985 0.069656587338 1.007825032230 H 2.500187863152 -1.355558867985 -1.383007412662 1.007825032230 C 1.208129863152 -2.466506867985 0.516741587338 12.000000000000 H 0.890402863152 -2.259309867985 1.531333587338 1.007825032230 C 0.325174863152 -0.716806867985 -2.898226412662 12.000000000000 H 1.033874863152 -1.528887867985 -2.803983412662 1.007825032230 C -1.160718136848 -0.806297867985 -1.658399412662 12.000000000000 H -1.978545136848 -0.158323867985 -1.983153412662 1.007825032230 H -1.595909136848 -1.807786867985 -1.628242412662 1.007825032230 C 0.910617863152 0.606178132015 -3.352358412662 12.000000000000 H 0.095617863152 1.313591132015 -3.524852412662 1.007825032230 H 1.588409863152 1.021762132015 -2.601950412662 1.007825032230 C 0.346302863152 -3.469756867985 -0.218490412662 12.000000000000 H -0.713614136848 -3.262181867985 -0.053735412662 1.007825032230 H 0.548848863152 -3.417138867985 -1.292383412662 1.007825032230 C 0.651826863152 -4.875879867985 0.271300587338 12.000000000000 H 1.705475863152 -5.126294867985 0.109152587338 1.007825032230 H 0.038136863152 -5.608334867985 -0.261921412662 1.007825032230 H 0.446626863152 -4.970126867985 1.342860587338 1.007825032230 C 1.673195863152 0.425265132015 -4.655857412662 12.000000000000 H 2.509146863152 -0.270195867985 -4.526724412662 1.007825032230 H 1.021164863152 0.023262132015 -5.438413412662 1.007825032230 H 2.073752863152 1.383582132015 -5.000312412662 1.007825032230 C -1.484009136848 3.874817132015 -0.783993412662 12.000000000000 H -2.464828136848 3.721423132015 -0.323639412662 1.007825032230 H -0.856903136848 4.417492132015 -0.070132412662 1.007825032230 H -1.622210136848 4.513530132015 -1.662342412662 1.007825032230 C 2.104163863152 1.603199132015 3.330092587338 12.000000000000 H 1.402623863152 1.245902132015 4.090022587338 1.007825032230 H 3.112700863152 1.542253132015 3.751728587338 1.007825032230 H 1.884752863152 2.657508132015 3.136303587338 1.007825032230 C -3.214105136848 -0.744584867985 2.500199587338 12.000000000000 H -3.906756136848 -1.577901867985 2.655871587338 1.007825032230 H -2.709231136848 -0.545855867985 3.450542587338 1.007825032230 H -3.804628136848 0.139382132015 2.240422587338 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00920 B = 0.00905 C = 0.00688 [cm^-1] Rotational constants: A = 275.67944 B = 271.23911 C = 206.30695 [MHz] Nuclear repulsion = 2477.592451091841212 Charge = 1 Multiplicity = 4 Electrons = 183 Nalpha = 93 Nbeta = 90 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 242 Number of basis functions: 496 Number of Cartesian functions: 521 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.1.0 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = TREUTLER Pruning Type = REGION Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 70 Spherical Points = 590 Total Points = 1046072 Total Blocks = 7490 Max Points = 256 Max Functions = 378 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3 entry N line 258 file /home/sibo/psi4conda/share/psi4/basis/def2-universal-jkfit.gbs atoms 4-6, 13, 16, 19, 23, 26, 28, 30, 33, 36, 39, 43, 47, 51, 55 entry C line 198 file /home/sibo/psi4conda/share/psi4/basis/def2-universal-jkfit.gbs atoms 7-12, 14-15, 17-18, 20-21, 24-25, 27, 29, 31-32, 34-35, 37-38, 40-42, 44-46, 48-50, 52-54, 56-58 entry H line 18 file /home/sibo/psi4conda/share/psi4/basis/def2-universal-jkfit.gbs atoms 22 entry CR line 1726 file /home/sibo/psi4conda/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 3 Integrals threads: 3 Memory [MiB]: 965 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 780 Number of basis functions: 2436 Number of Cartesian functions: 2909 Spherical Harmonics?: true Max angular momentum: 6 Cached 1.6% of DFT collocation blocks in 0.100 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8673121334E-03. Reciprocal condition number of the overlap matrix is 2.1849297564E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 496 496 ------------------------- Total 496 496 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -1876.82393378156394 -1.87682e+03 0.00000e+00 @DF-UKS iter 1: -1871.36999637379449 5.45394e+00 7.79727e-03 DIIS/ADIIS @DF-UKS iter 2: -1806.73851374555647 6.46315e+01 1.61405e-02 DIIS/ADIIS @DF-UKS iter 3: -1875.73201166714512 -6.89935e+01 3.94649e-03 DIIS/ADIIS @DF-UKS iter 4: -1869.23122757394344 6.50078e+00 8.63064e-03 DIIS/ADIIS @DF-UKS iter 5: -1875.73905235262873 -6.50782e+00 4.42753e-03 DIIS/ADIIS @DF-UKS iter 6: -1877.37365153791416 -1.63460e+00 1.68659e-03 DIIS/ADIIS @DF-UKS iter 7: -1877.18715463646549 1.86497e-01 1.71455e-03 DIIS/ADIIS @DF-UKS iter 8: -1877.63994664111442 -4.52792e-01 5.39084e-04 DIIS/ADIIS @DF-UKS iter 9: -1877.68450419140072 -4.45576e-02 2.16771e-04 DIIS/ADIIS @DF-UKS iter 10: -1877.69309979884906 -8.59561e-03 1.14034e-04 DIIS/ADIIS @DF-UKS iter 11: -1877.69737454341089 -4.27474e-03 5.83929e-05 DIIS @DF-UKS iter 12: -1877.69900704590714 -1.63250e-03 3.28017e-05 DIIS @DF-UKS iter 13: -1877.70048500899202 -1.47796e-03 2.22147e-05 DIIS @DF-UKS iter 14: -1877.70094181102240 -4.56802e-04 1.33078e-05 DIIS @DF-UKS iter 15: -1877.70102173560736 -7.99246e-05 8.72093e-06 DIIS @DF-UKS iter 16: -1877.70105229193769 -3.05563e-05 5.22939e-06 DIIS @DF-UKS iter 17: -1877.70106365775268 -1.13658e-05 2.53683e-06 DIIS @DF-UKS iter 18: -1877.70106841347092 -4.75572e-06 1.48101e-06 DIIS @DF-UKS iter 19: -1877.70107027091854 -1.85745e-06 1.56591e-06 DIIS @DF-UKS iter 20: -1877.70107148077500 -1.20986e-06 4.24136e-07 DIIS @DF-UKS iter 21: -1877.70107163223634 -1.51461e-07 2.96076e-07 DIIS @DF-UKS iter 22: -1877.70107168508594 -5.28496e-08 1.66691e-07 DIIS @DF-UKS iter 23: -1877.70107169914240 -1.40565e-08 8.04122e-08 DIIS @DF-UKS iter 24: -1877.70107170173151 -2.58910e-09 4.55715e-08 DIIS @DF-UKS iter 25: -1877.70107170236088 -6.29370e-10 1.36556e-08 DIIS @DF-UKS iter 26: -1877.70107170238271 -2.18279e-11 1.40886e-08 DIIS @DF-UKS iter 27: -1877.70107170242636 -4.36557e-11 7.20688e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 93.0001878240 ; deviation = 1.878e-04 Nbeta = 90.0000728923 ; deviation = 7.289e-05 Ntotal = 183.0002607163 ; deviation = 2.607e-04 @Spin Contamination Metric: 7.418442788E-01 @S^2 Expected: 3.750000000E+00 @S^2 Observed: 4.491844279E+00 @S Expected: 1.500000000E+00 @S Observed: 1.500000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -215.879315 2A -24.873352 3A -21.172287 4A -21.168294 5A -21.166331 6A -14.520546 7A -14.512856 8A -14.512829 9A -10.416475 10A -10.415320 11A -10.415019 12A -10.354327 13A -10.351815 14A -10.351742 15A -10.348246 16A -10.307161 17A -10.306398 18A -10.306028 19A -10.296249 20A -10.292781 21A -10.287593 22A -10.278665 23A -10.277109 24A -10.274789 25A -10.257482 26A -3.051700 27A -2.012131 28A -2.000179 29A -1.992019 30A -1.178770 31A -1.089941 32A -1.086589 33A -0.917920 34A -0.902152 35A -0.899825 36A -0.891659 37A -0.859266 38A -0.838240 39A -0.837912 40A -0.807947 41A -0.783882 42A -0.755742 43A -0.748643 44A -0.747245 45A -0.742213 46A -0.727756 47A -0.711118 48A -0.678364 49A -0.675513 50A -0.662685 51A -0.661503 52A -0.660237 53A -0.651461 54A -0.636438 55A -0.617113 56A -0.614579 57A -0.580081 58A -0.578606 59A -0.569998 60A -0.558366 61A -0.557199 62A -0.549912 63A -0.541501 64A -0.538513 65A -0.538219 66A -0.534844 67A -0.532009 68A -0.513292 69A -0.512261 70A -0.504421 71A -0.503662 72A -0.499884 73A -0.490289 74A -0.484554 75A -0.483894 76A -0.479133 77A -0.474810 78A -0.470273 79A -0.461795 80A -0.452748 81A -0.447715 82A -0.442431 83A -0.441116 84A -0.437214 85A -0.430859 86A -0.423569 87A -0.407951 88A -0.393861 89A -0.379578 90A -0.369367 91A -0.357311 92A -0.324069 93A -0.295506 Alpha Virtual: 94A -0.178260 95A -0.136547 96A -0.124058 97A -0.102679 98A -0.087519 99A -0.073392 100A -0.071383 101A -0.068298 102A -0.061432 103A -0.051647 104A -0.049188 105A -0.043262 106A -0.034291 107A -0.031685 108A -0.028951 109A -0.024779 110A -0.018333 111A -0.014671 112A -0.009906 113A -0.000599 114A 0.004878 115A 0.006757 116A 0.011965 117A 0.013797 118A 0.018458 119A 0.020722 120A 0.028635 121A 0.032964 122A 0.034235 123A 0.042385 124A 0.045995 125A 0.049198 126A 0.053976 127A 0.059134 128A 0.061784 129A 0.064004 130A 0.065629 131A 0.069012 132A 0.069924 133A 0.073397 134A 0.080102 135A 0.082784 136A 0.088568 137A 0.089889 138A 0.095431 139A 0.098533 140A 0.100582 141A 0.105321 142A 0.110859 143A 0.118734 144A 0.124999 145A 0.130704 146A 0.133094 147A 0.135667 148A 0.139242 149A 0.147676 150A 0.154333 151A 0.158499 152A 0.165565 153A 0.177239 154A 0.195093 155A 0.242010 156A 0.260678 157A 0.282845 158A 0.284893 159A 0.285754 160A 0.286446 161A 0.291601 162A 0.295010 163A 0.310776 164A 0.315253 165A 0.319676 166A 0.325888 167A 0.334999 168A 0.335905 169A 0.339326 170A 0.346567 171A 0.349890 172A 0.363917 173A 0.370772 174A 0.375457 175A 0.383632 176A 0.394493 177A 0.403781 178A 0.406259 179A 0.419130 180A 0.421897 181A 0.428387 182A 0.434073 183A 0.435068 184A 0.443577 185A 0.453277 186A 0.461591 187A 0.465763 188A 0.470027 189A 0.473683 190A 0.480845 191A 0.490503 192A 0.492192 193A 0.498598 194A 0.501414 195A 0.505886 196A 0.514099 197A 0.517732 198A 0.521738 199A 0.527992 200A 0.534406 201A 0.536810 202A 0.539696 203A 0.544266 204A 0.547548 205A 0.549531 206A 0.553808 207A 0.555699 208A 0.564914 209A 0.566762 210A 0.568594 211A 0.575049 212A 0.577690 213A 0.578599 214A 0.583025 215A 0.586164 216A 0.589347 217A 0.592020 218A 0.595536 219A 0.598823 220A 0.600100 221A 0.602301 222A 0.607754 223A 0.610014 224A 0.613783 225A 0.615501 226A 0.616931 227A 0.619945 228A 0.622159 229A 0.627279 230A 0.633575 231A 0.637192 232A 0.648586 233A 0.650651 234A 0.653248 235A 0.654162 236A 0.664119 237A 0.672444 238A 0.679091 239A 0.686697 240A 0.690746 241A 0.699687 242A 0.706655 243A 0.718742 244A 0.734536 245A 0.739696 246A 0.748514 247A 0.763317 248A 0.781087 249A 0.793477 250A 0.797316 251A 0.809188 252A 0.816814 253A 0.818235 254A 0.827544 255A 0.850809 256A 0.855377 257A 0.869458 258A 0.879966 259A 0.899712 260A 0.907443 261A 0.915892 262A 0.922157 263A 0.929946 264A 0.945441 265A 0.955564 266A 0.960518 267A 0.974178 268A 0.996453 269A 1.001455 270A 1.017558 271A 1.025261 272A 1.043564 273A 1.071235 274A 1.096418 275A 1.114857 276A 1.129641 277A 1.143946 278A 1.149691 279A 1.154660 280A 1.158909 281A 1.169651 282A 1.188334 283A 1.203059 284A 1.210937 285A 1.220177 286A 1.224590 287A 1.226534 288A 1.252472 289A 1.258403 290A 1.276519 291A 1.278546 292A 1.288317 293A 1.298838 294A 1.308351 295A 1.319528 296A 1.328227 297A 1.337287 298A 1.362271 299A 1.369225 300A 1.387931 301A 1.409910 302A 1.421994 303A 1.426061 304A 1.430626 305A 1.447718 306A 1.449640 307A 1.463883 308A 1.466198 309A 1.475492 310A 1.476395 311A 1.501691 312A 1.526827 313A 1.541313 314A 1.561982 315A 1.567059 316A 1.586992 317A 1.598873 318A 1.601943 319A 1.609510 320A 1.619868 321A 1.625354 322A 1.634373 323A 1.640944 324A 1.642995 325A 1.651571 326A 1.653137 327A 1.661470 328A 1.663765 329A 1.668026 330A 1.671013 331A 1.673542 332A 1.675244 333A 1.677610 334A 1.686628 335A 1.687501 336A 1.692019 337A 1.702003 338A 1.704672 339A 1.708765 340A 1.710275 341A 1.715896 342A 1.717895 343A 1.722848 344A 1.725203 345A 1.729281 346A 1.733844 347A 1.734706 348A 1.740948 349A 1.745044 350A 1.748743 351A 1.752796 352A 1.756823 353A 1.759297 354A 1.764944 355A 1.767642 356A 1.773470 357A 1.774785 358A 1.779431 359A 1.789974 360A 1.791153 361A 1.798805 362A 1.802137 363A 1.804531 364A 1.815708 365A 1.815991 366A 1.828021 367A 1.829941 368A 1.840473 369A 1.845307 370A 1.853474 371A 1.860105 372A 1.871053 373A 1.876141 374A 1.886188 375A 1.886512 376A 1.892517 377A 1.899183 378A 1.905079 379A 1.917802 380A 1.923486 381A 1.931993 382A 1.932474 383A 1.942317 384A 1.954288 385A 1.958574 386A 1.972752 387A 1.992124 388A 1.994605 389A 2.004300 390A 2.008205 391A 2.021017 392A 2.037589 393A 2.039781 394A 2.054570 395A 2.076899 396A 2.088763 397A 2.104055 398A 2.110539 399A 2.129416 400A 2.142718 401A 2.151640 402A 2.160778 403A 2.169936 404A 2.174355 405A 2.180126 406A 2.201347 407A 2.218731 408A 2.228082 409A 2.232929 410A 2.241163 411A 2.257604 412A 2.263560 413A 2.268707 414A 2.273209 415A 2.286020 416A 2.290814 417A 2.294663 418A 2.303482 419A 2.310186 420A 2.310590 421A 2.314281 422A 2.331910 423A 2.337866 424A 2.347997 425A 2.351243 426A 2.358382 427A 2.363799 428A 2.385883 429A 2.396676 430A 2.417836 431A 2.423705 432A 2.433135 433A 2.451734 434A 2.470897 435A 2.476314 436A 2.481565 437A 2.486474 438A 2.492199 439A 2.507406 440A 2.510732 441A 2.531723 442A 2.537251 443A 2.541103 444A 2.549562 445A 2.602018 446A 2.603177 447A 2.613317 448A 2.664969 449A 2.669153 450A 2.679583 451A 2.695472 452A 2.707669 453A 2.715339 454A 2.720743 455A 2.727355 456A 2.734610 457A 2.738136 458A 2.746650 459A 2.752854 460A 2.754361 461A 2.765931 462A 2.775173 463A 2.787644 464A 2.802850 465A 2.820356 466A 2.834945 467A 2.836776 468A 2.836922 469A 2.849745 470A 2.851975 471A 2.862711 472A 2.874702 473A 2.885441 474A 2.888679 475A 2.893130 476A 2.898725 477A 2.915725 478A 2.930778 479A 2.937125 480A 2.941320 481A 2.948733 482A 2.954993 483A 2.957544 484A 2.970550 485A 2.974250 486A 2.980822 487A 3.006658 488A 3.028797 489A 3.036044 490A 3.052987 491A 3.075228 492A 3.096770 493A 3.107566 494A 3.137423 495A 3.158345 496A 3.159026 Beta Occupied: 1A -215.878577 2A -24.830652 3A -21.137519 4A -21.134729 5A -21.127027 6A -14.521235 7A -14.513195 8A -14.512587 9A -10.416243 10A -10.415165 11A -10.414812 12A -10.354286 13A -10.351753 14A -10.351653 15A -10.335574 16A -10.307138 17A -10.306377 18A -10.306022 19A -10.299192 20A -10.296628 21A -10.296082 22A -10.278103 23A -10.277861 24A -10.273852 25A -10.257835 26A -2.926903 27A -1.880110 28A -1.872784 29A -1.855376 30A -1.178266 31A -1.090000 32A -1.086381 33A -0.917555 34A -0.901761 35A -0.899464 36A -0.882383 37A -0.865375 38A -0.838201 39A -0.837737 40A -0.807697 41A -0.776224 42A -0.760087 43A -0.747708 44A -0.747191 45A -0.742135 46A -0.728134 47A -0.714537 48A -0.675606 49A -0.668610 50A -0.663060 51A -0.660407 52A -0.658933 53A -0.651925 54A -0.644421 55A -0.616898 56A -0.614425 57A -0.579525 58A -0.578417 59A -0.564117 60A -0.557525 61A -0.555699 62A -0.549852 63A -0.545492 64A -0.538005 65A -0.537821 66A -0.534440 67A -0.528963 68A -0.511908 69A -0.511259 70A -0.504139 71A -0.502880 72A -0.496486 73A -0.488716 74A -0.484265 75A -0.483510 76A -0.479376 77A -0.474187 78A -0.467124 79A -0.457043 80A -0.447138 81A -0.444636 82A -0.440687 83A -0.435348 84A -0.428895 85A -0.428252 86A -0.424347 87A -0.407479 88A -0.366838 89A -0.354140 90A -0.283825 Beta Virtual: 91A -0.207459 92A -0.148790 93A -0.141839 94A -0.111910 95A -0.100072 96A -0.097920 97A -0.095179 98A -0.078839 99A -0.069478 100A -0.065376 101A -0.064436 102A -0.060428 103A -0.048835 104A -0.047060 105A -0.037294 106A -0.033047 107A -0.029647 108A -0.027420 109A -0.021051 110A -0.018407 111A -0.014352 112A -0.008607 113A 0.000092 114A 0.003086 115A 0.007237 116A 0.012955 117A 0.014356 118A 0.018772 119A 0.021540 120A 0.030620 121A 0.032539 122A 0.036496 123A 0.043378 124A 0.047950 125A 0.050226 126A 0.054525 127A 0.059276 128A 0.063440 129A 0.065345 130A 0.065554 131A 0.070975 132A 0.073626 133A 0.076078 134A 0.081618 135A 0.083809 136A 0.090802 137A 0.092312 138A 0.096813 139A 0.100025 140A 0.104069 141A 0.105936 142A 0.113062 143A 0.122301 144A 0.128911 145A 0.132494 146A 0.138223 147A 0.140783 148A 0.144206 149A 0.151108 150A 0.156854 151A 0.167627 152A 0.169867 153A 0.177828 154A 0.199788 155A 0.252600 156A 0.267199 157A 0.283506 158A 0.285777 159A 0.287485 160A 0.288125 161A 0.295014 162A 0.297392 163A 0.314682 164A 0.318741 165A 0.321261 166A 0.328051 167A 0.337200 168A 0.342048 169A 0.342460 170A 0.344941 171A 0.355701 172A 0.362831 173A 0.371927 174A 0.376969 175A 0.385650 176A 0.397959 177A 0.405078 178A 0.409411 179A 0.421450 180A 0.423793 181A 0.428698 182A 0.431458 183A 0.436541 184A 0.444586 185A 0.456858 186A 0.464146 187A 0.466761 188A 0.469567 189A 0.474792 190A 0.485291 191A 0.491538 192A 0.495670 193A 0.501522 194A 0.505929 195A 0.507326 196A 0.515784 197A 0.521746 198A 0.523138 199A 0.529318 200A 0.534343 201A 0.537719 202A 0.541117 203A 0.545526 204A 0.547507 205A 0.550625 206A 0.553194 207A 0.556337 208A 0.563420 209A 0.567315 210A 0.568658 211A 0.574656 212A 0.578007 213A 0.580520 214A 0.583041 215A 0.587752 216A 0.590687 217A 0.594248 218A 0.595471 219A 0.598659 220A 0.600517 221A 0.602585 222A 0.608508 223A 0.611111 224A 0.614974 225A 0.616469 226A 0.616928 227A 0.620907 228A 0.623359 229A 0.630223 230A 0.635883 231A 0.638699 232A 0.649448 233A 0.652328 234A 0.653988 235A 0.656093 236A 0.666137 237A 0.676555 238A 0.682292 239A 0.689437 240A 0.695355 241A 0.703186 242A 0.709015 243A 0.724961 244A 0.737477 245A 0.741475 246A 0.757477 247A 0.766779 248A 0.790845 249A 0.795498 250A 0.800943 251A 0.811073 252A 0.819359 253A 0.820984 254A 0.830462 255A 0.854035 256A 0.863451 257A 0.872262 258A 0.884747 259A 0.901996 260A 0.909351 261A 0.918433 262A 0.922842 263A 0.932458 264A 0.946068 265A 0.958710 266A 0.963395 267A 0.976770 268A 0.998133 269A 1.004161 270A 1.017999 271A 1.029386 272A 1.047321 273A 1.078105 274A 1.098484 275A 1.116526 276A 1.129992 277A 1.144843 278A 1.150636 279A 1.156091 280A 1.159998 281A 1.170094 282A 1.191017 283A 1.203747 284A 1.212585 285A 1.220126 286A 1.225347 287A 1.228030 288A 1.255414 289A 1.257468 290A 1.275865 291A 1.279327 292A 1.288777 293A 1.301032 294A 1.308864 295A 1.319987 296A 1.333192 297A 1.340733 298A 1.358210 299A 1.372989 300A 1.389544 301A 1.409934 302A 1.423445 303A 1.426517 304A 1.435907 305A 1.447399 306A 1.448933 307A 1.464624 308A 1.469649 309A 1.477219 310A 1.481132 311A 1.503188 312A 1.529054 313A 1.546088 314A 1.563895 315A 1.568218 316A 1.589192 317A 1.599245 318A 1.600663 319A 1.609680 320A 1.621283 321A 1.628126 322A 1.634157 323A 1.643974 324A 1.644841 325A 1.652454 326A 1.653948 327A 1.661751 328A 1.664440 329A 1.669157 330A 1.671317 331A 1.673870 332A 1.675888 333A 1.678124 334A 1.684597 335A 1.687757 336A 1.693390 337A 1.703486 338A 1.704764 339A 1.707940 340A 1.711281 341A 1.717376 342A 1.718066 343A 1.722881 344A 1.724694 345A 1.730343 346A 1.734890 347A 1.736687 348A 1.742216 349A 1.745314 350A 1.747596 351A 1.753610 352A 1.757406 353A 1.758278 354A 1.766021 355A 1.769208 356A 1.774695 357A 1.777984 358A 1.778480 359A 1.789971 360A 1.791649 361A 1.797752 362A 1.801436 363A 1.804636 364A 1.815420 365A 1.817213 366A 1.827336 367A 1.829732 368A 1.841280 369A 1.848498 370A 1.855057 371A 1.860305 372A 1.871337 373A 1.873451 374A 1.885084 375A 1.892473 376A 1.893982 377A 1.899675 378A 1.907001 379A 1.917855 380A 1.923752 381A 1.931950 382A 1.934025 383A 1.942184 384A 1.953889 385A 1.958848 386A 1.982795 387A 1.993069 388A 1.995896 389A 2.004358 390A 2.009614 391A 2.016930 392A 2.032799 393A 2.041666 394A 2.056427 395A 2.074856 396A 2.089225 397A 2.104570 398A 2.111077 399A 2.131463 400A 2.144187 401A 2.152839 402A 2.161273 403A 2.171482 404A 2.173417 405A 2.188258 406A 2.201440 407A 2.215768 408A 2.224149 409A 2.232726 410A 2.239843 411A 2.259718 412A 2.266353 413A 2.269423 414A 2.275314 415A 2.279241 416A 2.291494 417A 2.294264 418A 2.304157 419A 2.310056 420A 2.310746 421A 2.316355 422A 2.332669 423A 2.337492 424A 2.347582 425A 2.351779 426A 2.358987 427A 2.363088 428A 2.386266 429A 2.398110 430A 2.418260 431A 2.424236 432A 2.434058 433A 2.456001 434A 2.468321 435A 2.476631 436A 2.481618 437A 2.490158 438A 2.492190 439A 2.503784 440A 2.513067 441A 2.532962 442A 2.536642 443A 2.541489 444A 2.550137 445A 2.603248 446A 2.603533 447A 2.613681 448A 2.665288 449A 2.670354 450A 2.680709 451A 2.697402 452A 2.710156 453A 2.717367 454A 2.722691 455A 2.728816 456A 2.735017 457A 2.738565 458A 2.745965 459A 2.754956 460A 2.759161 461A 2.767936 462A 2.781249 463A 2.788648 464A 2.800293 465A 2.825257 466A 2.836007 467A 2.837915 468A 2.845026 469A 2.857880 470A 2.865923 471A 2.881165 472A 2.885720 473A 2.891762 474A 2.913306 475A 2.924231 476A 2.930033 477A 2.934774 478A 2.937748 479A 2.944296 480A 2.952668 481A 2.956001 482A 2.967360 483A 2.973445 484A 2.977765 485A 3.011435 486A 3.020799 487A 3.035721 488A 3.042810 489A 3.059164 490A 3.069009 491A 3.109850 492A 3.118506 493A 3.132707 494A 3.164760 495A 3.190217 496A 3.204742 Final Occupation by Irrep: A DOCC [ 90 ] SOCC [ 3 ] NA [ 93 ] NB [ 90 ] @DF-UKS Final Energy: -1877.70107170242636 => Energetics <= Nuclear Repulsion Energy = 2477.5924510918412125 One-Electron Energy = -7468.3483936813072432 Two-Electron Energy = 3254.6806744664108919 DFT Exchange-Correlation Energy = -141.5489942095751985 Empirical Dispersion Energy = -0.0768093697956172 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -1877.7010717024259066 UHF NO Occupations: HONO-2 : 91 A 1.0000000 HONO-1 : 92 A 1.0000000 HONO-0 : 93 A 1.0000000 LUNO+0 : 94 A 0.4298134 LUNO+1 : 95 A 0.0212338 LUNO+2 : 96 A 0.0070191 LUNO+3 : 97 A 0.0018913 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 : 0.9227194 -1.6985523 -0.7758329 Dipole Y : 0.3054856 1.2264177 1.5319033 Dipole Z : 0.2587302 1.9628057 2.2215360 Magnitude : 2.8078224 ------------------------------------------------------------------------------------ *** tstop() called on sibo-IDEAPAD at Thu Aug 17 22:39:33 2023 Module time: user time = 3146.72 seconds = 52.45 minutes system time = 46.96 seconds = 0.78 minutes total time = 1231 seconds = 20.52 minutes Total time: user time = 3146.72 seconds = 52.45 minutes system time = 46.96 seconds = 0.78 minutes total time = 1231 seconds = 20.52 minutes *** tstart() called on sibo-IDEAPAD *** at Thu Aug 17 22:39:33 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 = 1, multiplicity = 4: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -0.623434136848 1.668817132015 -0.128830412662 14.003074004430 N -1.289284136848 -0.073386867985 1.134310587338 14.003074004430 N 0.764017863152 0.802486132015 1.428106587338 14.003074004430 C -0.338624136848 0.226551132015 2.202770587338 12.000000000000 C 0.407806863152 2.089522132015 0.821989587338 12.000000000000 C -1.821302136848 1.168935132015 0.560538587338 12.000000000000 H -0.741438136848 0.915323132015 2.962673587338 1.007825032230 H -0.038382136848 -0.667195867985 2.772039587338 1.007825032230 H 0.048240863152 2.829222132015 1.554226587338 1.007825032230 H 1.266966863152 2.569938132015 0.324558587338 1.007825032230 H -2.670153136848 0.998136132015 -0.120637412662 1.007825032230 H -2.211812136848 1.867532132015 1.317862587338 1.007825032230 C 2.020174863152 0.770844132015 2.054624587338 12.000000000000 H 2.296070863152 -0.258946867985 2.313281587338 1.007825032230 H 2.798884863152 1.139970132015 1.375379587338 1.007825032230 C -2.217224136848 -1.090966867985 1.400755587338 12.000000000000 H -2.788919136848 -1.342368867985 0.499452587338 1.007825032230 H -1.699513136848 -2.012176867985 1.694398587338 1.007825032230 C -0.846918136848 2.551881132015 -1.194795412662 12.000000000000 H 0.097504863152 2.784120132015 -1.701343412662 1.007825032230 H -1.495684136848 2.093454132015 -1.949660412662 1.007825032230 CR 0.193180863152 -0.226335867985 -0.311194412662 51.940506230000 C 2.027823863152 -0.999909867985 -0.462409412662 12.000000000000 H 2.890961863152 -0.592058867985 0.069656587338 1.007825032230 H 2.500187863152 -1.355558867985 -1.383007412662 1.007825032230 C 1.208129863152 -2.466506867985 0.516741587338 12.000000000000 H 0.890402863152 -2.259309867985 1.531333587338 1.007825032230 C 0.325174863152 -0.716806867985 -2.898226412662 12.000000000000 H 1.033874863152 -1.528887867985 -2.803983412662 1.007825032230 C -1.160718136848 -0.806297867985 -1.658399412662 12.000000000000 H -1.978545136848 -0.158323867985 -1.983153412662 1.007825032230 H -1.595909136848 -1.807786867985 -1.628242412662 1.007825032230 C 0.910617863152 0.606178132015 -3.352358412662 12.000000000000 H 0.095617863152 1.313591132015 -3.524852412662 1.007825032230 H 1.588409863152 1.021762132015 -2.601950412662 1.007825032230 C 0.346302863152 -3.469756867985 -0.218490412662 12.000000000000 H -0.713614136848 -3.262181867985 -0.053735412662 1.007825032230 H 0.548848863152 -3.417138867985 -1.292383412662 1.007825032230 C 0.651826863152 -4.875879867985 0.271300587338 12.000000000000 H 1.705475863152 -5.126294867985 0.109152587338 1.007825032230 H 0.038136863152 -5.608334867985 -0.261921412662 1.007825032230 H 0.446626863152 -4.970126867985 1.342860587338 1.007825032230 C 1.673195863152 0.425265132015 -4.655857412662 12.000000000000 H 2.509146863152 -0.270195867985 -4.526724412662 1.007825032230 H 1.021164863152 0.023262132015 -5.438413412662 1.007825032230 H 2.073752863152 1.383582132015 -5.000312412662 1.007825032230 C -1.484009136848 3.874817132015 -0.783993412662 12.000000000000 H -2.464828136848 3.721423132015 -0.323639412662 1.007825032230 H -0.856903136848 4.417492132015 -0.070132412662 1.007825032230 H -1.622210136848 4.513530132015 -1.662342412662 1.007825032230 C 2.104163863152 1.603199132015 3.330092587338 12.000000000000 H 1.402623863152 1.245902132015 4.090022587338 1.007825032230 H 3.112700863152 1.542253132015 3.751728587338 1.007825032230 H 1.884752863152 2.657508132015 3.136303587338 1.007825032230 C -3.214105136848 -0.744584867985 2.500199587338 12.000000000000 H -3.906756136848 -1.577901867985 2.655871587338 1.007825032230 H -2.709231136848 -0.545855867985 3.450542587338 1.007825032230 H -3.804628136848 0.139382132015 2.240422587338 1.007825032230 Nuclear repulsion = 2477.592451091841212 ==> Basis Set <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 242 Number of basis functions: 496 Number of Cartesian functions: 521 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 3 Integrals threads: 3 Memory [MiB]: 1072 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 780 Number of basis functions: 2436 Number of Cartesian functions: 2909 Spherical Harmonics?: true Max angular momentum: 6 Traceback (most recent call last): File "/home/sibo/psi4conda/bin/psi4", line 372, in exec(content) File "", line 48, in File "/home/sibo/psi4conda/lib/python3.8/site-packages/psi4/driver/driver.py", line 1245, in optimize G, wfn = gradient(lowername, return_wfn=True, molecule=molecule, **kwargs) File "/home/sibo/psi4conda/lib/python3.8/site-packages/psi4/driver/driver.py", line 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/home/sibo/psi4conda/lib/python3.8/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/home/sibo/psi4conda/lib/python3.8/site-packages/psi4/driver/procrouting/proc.py", line 2683, in run_scf_gradient grad = core.scfgrad(ref_wfn) RuntimeError: Engine::lmax_exceeded -- angular momentum limit exceeded Printing out the relevant lines from the Psithon --> Python processed input file: xyz=f.read() mol1=Molecule.from_string(xyz) mol1.set_molecular_charge(1) mol1.set_multiplicity(4) activate(mol1) --> optimize('b3lyp-d3',dertype=1) !-----------------------------------------------------------! ! ! ! Engine::lmax_exceeded -- angular momentum limit exceeded ! ! ! !-----------------------------------------------------------! Psi4 stopped on: Thursday, 17 August 2023 10:40PM Psi4 wall time for execution: 0:21:02.17 *** Psi4 encountered an error. Buy a developer more coffee! *** Resources and help at github.com/psi4/psi4.