Scratch directory: /home/crduan/psi4_scr// *** tstart() called on gibraltar-53 *** at Tue Jul 28 20:59:41 2020 => Loading Basis Set <= Name: LACVPS Role: ORBITAL Keyword: BASIS atoms 1 entry CR line 424 (ECP: line 1832) file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/lanl2dz.gbs atoms 2, 4, 6, 8, 11-14, 20-23 entry C line 111 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/6-31gs.gbs atoms 3, 5, 7, 9-10, 19 entry O line 145 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/6-31gs.gbs atoms 15-18, 24-27 entry H line 44 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/6-31gs.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 8 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 3, multiplicity = 4: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- CR -0.000216000000 -0.000037000000 0.051619000000 51.940506230000 C 0.010770000000 2.106343000000 0.047661000000 12.000000000000 O 0.043992000000 3.232446000000 0.058779000000 15.994914619570 C 2.103240000000 0.093857000000 0.032953000000 12.000000000000 O 3.227288000000 0.169044000000 0.026268000000 15.994914619570 C -0.010517000000 -2.106409000000 0.047270000000 12.000000000000 O -0.043728000000 -3.232517000000 0.058158000000 15.994914619570 C -2.103193000000 -0.093586000000 0.032422000000 12.000000000000 O -3.227190000000 -0.168885000000 0.025229000000 15.994914619570 O -0.000168000000 -0.000263000000 2.173178000000 15.994914619570 C -0.795980000000 0.798413000000 3.033013000000 12.000000000000 C -0.502232000000 0.505042000000 4.333673000000 12.000000000000 C 0.502035000000 -0.505164000000 4.334327000000 12.000000000000 C 0.795506000000 -0.798594000000 3.033736000000 12.000000000000 H -1.482720000000 1.487226000000 2.561890000000 1.007825032230 H -0.962573000000 0.968702000000 5.199711000000 1.007825032230 H 1.481931000000 -1.487027000000 2.562163000000 1.007825032230 H 0.962998000000 -0.969065000000 5.200281000000 1.007825032230 O 0.000016000000 0.000042000000 -2.212623000000 15.994914619570 C -0.790193000000 0.790623000000 -3.069416000000 12.000000000000 C -0.499721000000 0.500582000000 -4.382503000000 12.000000000000 C 0.499927000000 -0.500663000000 -4.382725000000 12.000000000000 C 0.790466000000 -0.790306000000 -3.069636000000 12.000000000000 H -1.478766000000 1.480976000000 -2.601858000000 1.007825032230 H -0.964562000000 0.966395000000 -5.245687000000 1.007825032230 H 1.478756000000 -1.480699000000 -2.601951000000 1.007825032230 H 0.964962000000 -0.966587000000 -5.245935000000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.01701 B = 0.00796 C = 0.00776 [cm^-1] Rotational constants: A = 509.87709 B = 238.65274 C = 232.56026 [MHz] Nuclear repulsion = 1471.040638696114456 Charge = 3 Multiplicity = 4 Electrons = 139 Nalpha = 71 Nbeta = 68 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-05 Density threshold = 1.00e-05 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: LACVPS Blend: 6-31G* + LANL2DZ Number of shells: 132 Number of basis function: 310 Number of Cartesian functions: 310 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LACVPS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => 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) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1448960 Total Blocks = 9836 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (LACVPS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry CR line 1726 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 4, 6, 8, 11-14, 20-23 entry C line 121 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 5, 7, 9-10, 19 entry O line 221 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 15-18, 24-27 entry H line 51 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/cc-pvdz-jkfit.gbs Unable to find file 180, defaulting to SAD guess. ==> Integral Setup <== DFHelper Memory: AOs need 1.230 GiB; user supplied 10.710 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 10967 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 22.2310 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (LACVPS AUX) Blend: CC-PVDZ-JKFIT + DEF2-UNIVERSAL-JKFIT Number of shells: 562 Number of basis function: 2035 Number of Cartesian functions: 2035 Spherical Harmonics?: false Max angular momentum: 6 Cached 100.0% of DFT collocation blocks in 6.053 [GiB]. Minimum eigenvalue in the overlap matrix is 1.1043366790E-03. Reciprocal condition number of the overlap matrix is 1.3788455377E-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 310 310 ------------------------- Total 310 310 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -997.43616400566043 -9.97436e+02 0.00000e+00 @DF-UKS iter 1: -996.26978897866866 1.16638e+00 6.47440e-03 DIIS @DF-UKS iter 2: -949.64343193113064 4.66264e+01 2.58403e-02 DIIS @DF-UKS iter 3: -985.98609512406028 -3.63427e+01 1.44611e-02 DIIS @DF-UKS iter 4: -997.88423570066516 -1.18981e+01 3.40139e-03 DIIS @DF-UKS iter 5: -989.39062204855418 8.49361e+00 1.24499e-02 DIIS @DF-UKS iter 6: -993.08948941779545 -3.69887e+00 1.04665e-02 DIIS @DF-UKS iter 7: -993.84946589696210 -7.59976e-01 9.73683e-03 DIIS @DF-UKS iter 8: -994.04264804246395 -1.93182e-01 9.57208e-03 DIIS @DF-UKS iter 9: -994.46946265994620 -4.26815e-01 9.07301e-03 DIIS @DF-UKS iter 10: -995.40817418006191 -9.38712e-01 7.94500e-03 DIIS @DF-UKS iter 11: -996.06068228692129 -6.52508e-01 7.16448e-03 DIIS @DF-UKS iter 12: -996.62006495984224 -5.59383e-01 6.01513e-03 DIIS @DF-UKS iter 13: -997.75155616438406 -1.13149e+00 3.18496e-03 DIIS @DF-UKS iter 14: -997.83004108979640 -7.84849e-02 2.87745e-03 DIIS @DF-UKS iter 15: -998.05319383812457 -2.23153e-01 2.03812e-03 DIIS @DF-UKS iter 16: -998.39215827588214 -3.38964e-01 1.12065e-03 DIIS @DF-UKS iter 17: -998.41027504867179 -1.81168e-02 9.74277e-04 DIIS @DF-UKS iter 18: -998.43051670677050 -2.02417e-02 7.94810e-04 DIIS @DF-UKS iter 19: -998.44848796220049 -1.79713e-02 6.19940e-04 DIIS @DF-UKS iter 20: -998.42239648539453 2.60915e-02 9.49105e-04 DIIS @DF-UKS iter 21: -998.43755564099001 -1.51592e-02 8.31542e-04 DIIS @DF-UKS iter 22: -998.45113956604473 -1.35839e-02 7.08217e-04 DIIS @DF-UKS iter 23: -998.43878557318658 1.23540e-02 7.18144e-04 DIIS @DF-UKS iter 24: -998.44528354748036 -6.49797e-03 7.00191e-04 DIIS @DF-UKS iter 25: -998.44539836361264 -1.14816e-04 6.98889e-04 DIIS @DF-UKS iter 26: -998.47033489121350 -2.49365e-02 5.22434e-04 DIIS @DF-UKS iter 27: -998.48958370031050 -1.92488e-02 3.82089e-04 DIIS @DF-UKS iter 28: -998.50139640091629 -1.18127e-02 1.78526e-04 DIIS @DF-UKS iter 29: -998.50313035587396 -1.73395e-03 1.17968e-04 DIIS @DF-UKS iter 30: -998.50436481185261 -1.23446e-03 2.54282e-05 DIIS @DF-UKS iter 31: -998.50435606350493 8.74835e-06 2.63264e-05 DIIS @DF-UKS iter 32: -998.50440672723971 -5.06637e-05 1.26190e-05 DIIS @DF-UKS iter 33: -998.50441943153737 -1.27043e-05 5.05404e-06 DIIS @DF-UKS iter 34: -998.50442153298081 -2.10144e-06 1.66594e-06 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 1.023606941E+00 @S^2 Expected: 3.750000000E+00 @S^2 Observed: 4.773606941E+00 @S Expected: 1.500000000E+00 @S Observed: 1.500000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -19.716466 2A -19.716445 3A -19.716068 4A -19.716044 5A -19.682020 6A -19.674322 7A -10.767798 8A -10.767791 9A -10.767418 10A -10.767404 11A -10.694845 12A -10.694823 13A -10.679083 14A -10.679044 15A -10.620738 16A -10.620251 17A -10.608107 18A -10.607654 19A -3.439876 20A -2.398866 21A -2.397776 22A -2.390027 23A -1.611826 24A -1.611707 25A -1.611355 26A -1.611272 27A -1.551111 28A -1.539920 29A -1.235952 30A -1.225049 31A -1.175320 32A -1.166651 33A -1.035517 34A -1.024021 35A -1.015826 36A -1.010437 37A -1.007259 38A -1.004949 39A -1.004902 40A -0.996405 41A -0.980025 42A -0.972481 43A -0.936206 44A -0.925577 45A -0.921035 46A -0.920564 47A -0.917647 48A -0.915796 49A -0.914955 50A -0.912984 51A -0.909245 52A -0.901283 53A -0.897400 54A -0.885017 55A -0.879829 56A -0.876858 57A -0.870708 58A -0.866638 59A -0.858118 60A -0.839981 61A -0.819032 62A -0.817597 63A -0.809883 64A -0.806306 65A -0.787507 66A -0.756517 67A -0.756060 68A -0.707147 69A -0.696078 70A -0.678639 71A -0.624080 Alpha Virtual: 72A -0.607903 73A -0.532737 74A -0.515243 75A -0.503348 76A -0.487452 77A -0.479767 78A -0.471278 79A -0.470004 80A -0.468227 81A -0.432652 82A -0.420788 83A -0.412488 84A -0.337135 85A -0.334147 86A -0.326221 87A -0.323949 88A -0.310043 89A -0.309825 90A -0.306234 91A -0.298933 92A -0.256201 93A -0.251999 94A -0.249693 95A -0.244473 96A -0.243347 97A -0.217111 98A -0.210497 99A -0.190765 100A -0.179202 101A -0.173893 102A -0.170504 103A -0.169080 104A -0.151379 105A -0.128709 106A -0.111757 107A -0.108950 108A -0.099514 109A -0.079673 110A -0.076941 111A -0.065681 112A -0.004612 113A 0.000357 114A 0.006222 115A 0.023527 116A 0.032610 117A 0.073753 118A 0.076939 119A 0.092422 120A 0.110712 121A 0.129428 122A 0.132386 123A 0.147956 124A 0.155075 125A 0.178447 126A 0.183272 127A 0.184442 128A 0.184603 129A 0.186549 130A 0.191868 131A 0.197984 132A 0.199800 133A 0.206770 134A 0.213287 135A 0.219959 136A 0.233093 137A 0.235299 138A 0.264798 139A 0.276284 140A 0.276447 141A 0.281913 142A 0.288745 143A 0.291088 144A 0.302379 145A 0.333512 146A 0.343977 147A 0.355742 148A 0.370140 149A 0.388871 150A 0.395302 151A 0.395814 152A 0.396364 153A 0.416588 154A 0.423590 155A 0.433350 156A 0.439366 157A 0.452828 158A 0.459845 159A 0.462437 160A 0.471313 161A 0.502305 162A 0.508539 163A 0.521707 164A 0.522252 165A 0.531194 166A 0.544059 167A 0.562095 168A 0.570099 169A 0.571589 170A 0.576651 171A 0.576657 172A 0.598073 173A 0.609690 174A 0.623604 175A 0.627860 176A 0.630039 177A 0.637065 178A 0.649552 179A 0.670955 180A 0.673764 181A 0.690608 182A 0.720221 183A 0.738180 184A 0.747090 185A 0.763387 186A 0.859956 187A 0.872064 188A 0.886175 189A 0.896810 190A 0.914924 191A 0.934922 192A 0.935754 193A 0.947790 194A 0.950724 195A 0.963962 196A 0.985568 197A 0.988478 198A 1.003926 199A 1.023521 200A 1.023544 201A 1.025639 202A 1.026747 203A 1.030661 204A 1.036890 205A 1.039158 206A 1.044278 207A 1.054153 208A 1.070168 209A 1.079874 210A 1.081925 211A 1.097451 212A 1.103369 213A 1.106071 214A 1.113763 215A 1.125959 216A 1.139949 217A 1.140220 218A 1.203649 219A 1.210915 220A 1.242866 221A 1.260339 222A 1.261159 223A 1.272924 224A 1.295984 225A 1.306024 226A 1.318220 227A 1.319121 228A 1.386146 229A 1.389862 230A 1.453987 231A 1.491105 232A 1.502310 233A 1.502977 234A 1.512388 235A 1.513046 236A 1.513939 237A 1.514587 238A 1.519136 239A 1.522161 240A 1.546777 241A 1.549898 242A 1.579696 243A 1.596097 244A 1.624498 245A 1.643142 246A 1.745460 247A 1.755171 248A 1.755548 249A 1.768565 250A 1.792791 251A 1.807857 252A 1.817575 253A 1.827574 254A 1.833678 255A 1.886084 256A 1.898192 257A 1.901252 258A 1.903212 259A 1.961644 260A 1.978818 261A 2.027359 262A 2.095873 263A 2.104782 264A 2.167489 265A 2.170603 266A 2.172167 267A 2.175940 268A 2.176287 269A 2.179799 270A 2.185319 271A 2.213859 272A 2.216417 273A 2.237119 274A 2.243525 275A 2.263042 276A 2.285206 277A 2.313152 278A 2.340564 279A 2.352186 280A 2.402746 281A 2.421417 282A 2.426180 283A 2.518226 284A 2.535354 285A 2.592086 286A 2.596958 287A 2.600724 288A 2.634475 289A 2.672218 290A 2.687223 291A 3.028477 292A 3.401172 293A 3.455311 294A 3.554439 295A 3.591228 296A 3.608905 297A 3.659697 298A 3.695111 299A 3.710576 300A 3.723252 301A 3.727759 302A 3.737599 303A 3.835878 304A 3.869772 305A 3.948273 306A 4.032602 307A 4.047231 308A 4.216246 309A 10.207445 310A 37.855139 Beta Occupied: 1A -19.715204 2A -19.715182 3A -19.714807 4A -19.714787 5A -19.679677 6A -19.671720 7A -10.768689 8A -10.768682 9A -10.768322 10A -10.768307 11A -10.699334 12A -10.699307 13A -10.682359 14A -10.682316 15A -10.620854 16A -10.620377 17A -10.608115 18A -10.607670 19A -3.269914 20A -2.235245 21A -2.234519 22A -2.176978 23A -1.609822 24A -1.609698 25A -1.609362 26A -1.609276 27A -1.550417 28A -1.537604 29A -1.238703 30A -1.226519 31A -1.186507 32A -1.174451 33A -1.030533 34A -1.026232 35A -1.016484 36A -1.010405 37A -1.009110 38A -1.004962 39A -1.004058 40A -0.999440 41A -0.976936 42A -0.969510 43A -0.925957 44A -0.919232 45A -0.918420 46A -0.916665 47A -0.914563 48A -0.912125 49A -0.911988 50A -0.910138 51A -0.905763 52A -0.899799 53A -0.890293 54A -0.888133 55A -0.881515 56A -0.875479 57A -0.871553 58A -0.868808 59A -0.845586 60A -0.836137 61A -0.821047 62A -0.818240 63A -0.810875 64A -0.806339 65A -0.716194 66A -0.705175 67A -0.678092 68A -0.663742 Beta Virtual: 69A -0.592620 70A -0.547486 71A -0.542314 72A -0.510750 73A -0.485392 74A -0.477762 75A -0.467436 76A -0.464368 77A -0.446781 78A -0.438104 79A -0.435047 80A -0.432002 81A -0.428637 82A -0.419899 83A -0.409727 84A -0.346218 85A -0.332457 86A -0.331970 87A -0.326808 88A -0.311268 89A -0.308989 90A -0.306592 91A -0.300317 92A -0.255681 93A -0.254013 94A -0.250915 95A -0.245963 96A -0.245209 97A -0.217729 98A -0.198243 99A -0.186765 100A -0.179453 101A -0.173645 102A -0.171336 103A -0.167364 104A -0.151225 105A -0.123036 106A -0.110227 107A -0.098350 108A -0.087585 109A -0.081493 110A -0.066754 111A -0.066053 112A -0.004891 113A 0.005485 114A 0.007468 115A 0.026967 116A 0.030076 117A 0.068314 118A 0.075645 119A 0.090560 120A 0.102103 121A 0.127807 122A 0.141113 123A 0.153234 124A 0.163765 125A 0.182202 126A 0.183068 127A 0.184412 128A 0.185703 129A 0.188757 130A 0.196420 131A 0.204641 132A 0.210565 133A 0.215493 134A 0.224417 135A 0.230598 136A 0.233568 137A 0.233752 138A 0.264073 139A 0.270534 140A 0.278151 141A 0.279887 142A 0.286095 143A 0.288968 144A 0.303450 145A 0.333955 146A 0.344176 147A 0.349955 148A 0.370626 149A 0.391381 150A 0.393251 151A 0.396924 152A 0.399998 153A 0.419055 154A 0.424244 155A 0.434634 156A 0.439149 157A 0.452365 158A 0.459514 159A 0.470583 160A 0.478925 161A 0.504961 162A 0.509953 163A 0.519283 164A 0.521144 165A 0.529487 166A 0.546461 167A 0.566689 168A 0.571300 169A 0.572679 170A 0.576363 171A 0.581637 172A 0.602810 173A 0.612031 174A 0.624401 175A 0.625445 176A 0.630450 177A 0.638915 178A 0.649597 179A 0.671379 180A 0.675440 181A 0.688839 182A 0.720722 183A 0.739687 184A 0.745017 185A 0.762081 186A 0.859373 187A 0.874102 188A 0.896459 189A 0.903836 190A 0.914084 191A 0.923303 192A 0.924658 193A 0.941810 194A 0.943726 195A 0.958682 196A 0.984049 197A 0.987442 198A 1.023315 199A 1.023843 200A 1.025823 201A 1.026688 202A 1.029773 203A 1.035682 204A 1.036440 205A 1.039458 206A 1.043870 207A 1.054126 208A 1.070048 209A 1.079636 210A 1.081889 211A 1.090979 212A 1.095827 213A 1.102539 214A 1.102814 215A 1.123526 216A 1.137745 217A 1.138422 218A 1.207273 219A 1.211764 220A 1.252385 221A 1.262221 222A 1.267109 223A 1.276253 224A 1.306414 225A 1.310849 226A 1.318448 227A 1.324020 228A 1.374550 229A 1.382897 230A 1.455206 231A 1.490802 232A 1.503179 233A 1.503763 234A 1.513393 235A 1.513965 236A 1.514354 237A 1.515452 238A 1.520825 239A 1.523655 240A 1.543030 241A 1.547227 242A 1.577875 243A 1.594720 244A 1.621744 245A 1.640957 246A 1.739878 247A 1.750982 248A 1.754289 249A 1.766731 250A 1.794365 251A 1.798645 252A 1.799288 253A 1.817739 254A 1.820120 255A 1.879443 256A 1.891175 257A 1.893397 258A 1.895321 259A 1.960671 260A 1.977859 261A 2.027776 262A 2.085735 263A 2.097595 264A 2.167524 265A 2.170680 266A 2.172247 267A 2.175979 268A 2.176365 269A 2.178326 270A 2.186131 271A 2.213420 272A 2.214424 273A 2.236537 274A 2.237578 275A 2.259915 276A 2.283523 277A 2.311947 278A 2.337713 279A 2.349761 280A 2.405017 281A 2.419850 282A 2.425213 283A 2.517130 284A 2.534796 285A 2.594156 286A 2.597893 287A 2.601931 288A 2.636252 289A 2.671240 290A 2.686591 291A 3.030759 292A 3.404695 293A 3.458779 294A 3.554514 295A 3.591543 296A 3.609931 297A 3.659940 298A 3.694821 299A 3.701793 300A 3.719041 301A 3.721287 302A 3.736028 303A 3.835133 304A 3.862668 305A 3.943265 306A 4.029384 307A 4.044930 308A 4.217133 309A 10.180234 310A 37.727998 Final Occupation by Irrep: A DOCC [ 68 ] SOCC [ 3 ] @DF-UKS Final Energy: -998.50442153298081 => Energetics <= Nuclear Repulsion Energy = 1471.0406386961144563 One-Electron Energy = -4255.7609141968805488 Two-Electron Energy = 1889.9648952310276400 DFT Exchange-Correlation Energy = -103.7490412632420060 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -998.5044215329804729 UHF NO Occupations: HONO-2 : 69 A 1.0000000 HONO-1 : 70 A 1.0000000 HONO-0 : 71 A 1.0000000 LUNO+0 : 72 A 0.9949945 LUNO+1 : 73 A 0.0040547 LUNO+2 : 74 A 0.0024434 LUNO+3 : 75 A 0.0015643 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0013 Y: -0.0016 Z: 2.8872 Electronic Dipole Moment: [e a0] X: 0.0012 Y: 0.0016 Z: -3.3590 Dipole Moment: [e a0] X: -0.0001 Y: -0.0000 Z: -0.4718 Total: 0.4718 Dipole Moment: [D] X: -0.0002 Y: -0.0000 Z: -1.1993 Total: 1.1993 *** tstop() called on gibraltar-53 at Tue Jul 28 21:09:42 2020 Module time: user time = 4437.43 seconds = 73.96 minutes system time = 331.18 seconds = 5.52 minutes total time = 601 seconds = 10.02 minutes Total time: user time = 4437.43 seconds = 73.96 minutes system time = 331.18 seconds = 5.52 minutes total time = 601 seconds = 10.02 minutes