----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3.2 release Git: Rev {HEAD} ecbda83 R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw, A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz ----------------------------------------------------------------------- Psi4 started on: Saturday, 12 December 2020 11:58PM Process ID: 78 Host: domino-run-5fd558b6c9e77c0008d20e61 PSIDATADIR: /usr/local/anaconda/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- memory 20 GB basis mybas{ assign C 6-31+G* assign N 6-31+G* assign H 6-31+G** assign IR lanl2dz } set{ basis mybas reference rhf opt_coordinates both FREEZE_CORE True maxiter 200 } molecule { 1 1 C -1.45464 -2.41924 0.08583 C -0.71668 -1.29865 0.02439 C 0.76811 -1.28525 -0.03944 C 1.52848 -2.38928 -0.10461 N 1.36427 -0.00088 -0.06042 C 2.79119 0.16386 -0.26221 C 3.60141 -1.11082 -0.26792 C 3.00716 -2.32903 -0.20072 C -2.93701 -2.38680 0.19226 C -3.54661 -1.17701 0.26919 C -2.76237 0.11406 0.26480 N -1.33505 -0.02358 0.05514 H 3.24879 1.17101 -0.26481 C 3.76764 -3.67361 -0.23661 C -3.75505 -3.70101 0.23504 H -3.23672 1.11365 0.27887 C -3.43721 4.93371 0.60452 C -2.99737 4.67536 -0.70060 C -1.99142 3.72993 -0.92983 C -1.44817 3.03582 0.15348 C -1.85785 3.30376 1.46298 C -2.86432 4.25909 1.69058 C -1.13472 2.53482 2.51337 C -1.34956 2.66846 3.83590 N -0.17498 1.59296 2.03465 C 0.53044 0.71524 2.90601 C 0.36728 0.80873 4.23188 C -0.57853 1.82356 4.81199 C 3.42168 4.95368 -0.60628 C 2.97945 4.69671 0.69839 C 1.97533 3.74931 0.92722 C 1.43618 3.05224 -0.15653 C 1.84870 3.31823 -1.46510 C 2.85270 4.27594 -1.69246 C 1.13245 2.54259 -2.51479 C 1.34645 2.67612 -3.83750 N 0.17951 1.59440 -2.03515 C -0.52367 0.71458 -2.90598 C -0.36200 0.80832 -4.23195 C 0.58062 1.82551 -4.81284 Ir 0.00377 1.53351 0.00075 H -4.21946 5.66252 0.77499 H -3.44342 5.20292 -1.53384 H -1.66533 3.52134 -1.93849 H -3.21373 4.48883 2.68671 H -2.07212 3.37214 4.23010 H 1.22313 -0.01423 2.50648 H 0.92160 0.15310 4.89533 H -0.73771 1.91031 5.90674 H 4.20362 5.68287 -0.77622 H 3.42359 5.22545 1.53186 H 3.20462 4.50331 -2.68826 H 2.06402 3.38450 -4.23236 H -1.21438 -0.01676 -2.50643 H -0.91528 0.15114 -4.89480 H 0.73777 1.91312 -5.90780 H -4.62508 -1.10264 0.35060 H 4.67556 -1.00089 -0.34254 H -0.96549 -3.37097 0.06803 H 1.07831 -3.36446 -0.09478 C 5.30001 -3.50381 -0.31222 C 3.31677 -4.47201 -1.48223 C 3.44474 -4.48688 1.03955 C -2.86827 -4.97314 0.16970 C -4.71883 -3.75117 -0.96655 C -4.54748 -3.76451 1.55630 H -2.28503 -5.00829 -0.77681 H -3.48769 -5.89465 0.20770 H -2.16672 -5.01654 1.03210 H 3.53957 -3.89970 -2.40867 H 2.22835 -4.68859 -1.47128 H 3.84070 -5.44981 -1.53800 H 5.59299 -2.95477 -1.23228 H 5.79933 -4.49709 -0.33924 H 5.67915 -2.95799 0.57824 H -4.14558 -3.71730 -1.91910 H -5.42996 -2.90029 -0.95566 H -5.31208 -4.69144 -0.95309 H -3.85025 -3.72876 2.42220 H -5.13284 -4.70705 1.61944 H -5.25909 -2.91878 1.64748 H 3.76003 -3.92937 1.94736 H 3.97033 -5.46584 1.02670 H 2.36119 -4.70757 1.13435 H 1.64953 3.53942 1.93568 } b3lyp_wfn= optimize('B3LYP', return_wfn=True)-------------------------------------------------------------------------- Memory set to 18.626 GiB by Python driver. gradient() will perform analytic gradient computation. *** tstart() called on domino-run-5fd558b6c9e77c0008d20e61 *** at Sat Dec 12 23:58:56 2020 => Loading Basis Set <= Name: MYBAS Role: ORBITAL Keyword: BASIS atoms 1-4, 6-11, 14-15, 17-24, 26-36, 38-40, 61-66 entry C line 119 file /usr/local/anaconda/share/psi4/basis/6-31pgs.gbs atoms 5, 12, 25, 37 entry N line 138 file /usr/local/anaconda/share/psi4/basis/6-31pgs.gbs atoms 13, 16, 42-60, 67-85 entry H line 46 file /usr/local/anaconda/share/psi4/basis/6-31pgss.gbs atoms 41 entry IR line 1274 (ECP: line 2966) file /usr/local/anaconda/share/psi4/basis/lanl2dz.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 19073 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.458231993755 -3.106638701518 0.086565153223 12.000000000000 C -0.720271993755 -1.986048701518 0.025125153223 12.000000000000 C 0.764518006245 -1.972648701518 -0.038704846777 12.000000000000 C 1.524888006245 -3.076678701518 -0.103874846777 12.000000000000 N 1.360678006245 -0.688278701518 -0.059684846777 14.003074004430 C 2.787598006245 -0.523538701518 -0.261474846777 12.000000000000 C 3.597818006245 -1.798218701518 -0.267184846777 12.000000000000 C 3.003568006245 -3.016428701518 -0.199984846777 12.000000000000 C -2.940601993755 -3.074198701518 0.192995153223 12.000000000000 C -3.550201993755 -1.864408701518 0.269925153223 12.000000000000 C -2.765961993755 -0.573338701518 0.265535153223 12.000000000000 N -1.338641993755 -0.710978701518 0.055875153223 14.003074004430 H 3.245198006245 0.483611298482 -0.264074846777 1.007825032230 C 3.764048006245 -4.361008701518 -0.235874846777 12.000000000000 C -3.758641993755 -4.388408701518 0.235775153223 12.000000000000 H -3.240311993755 0.426251298482 0.279605153223 1.007825032230 C -3.440801993755 4.246311298482 0.605255153223 12.000000000000 C -3.000961993755 3.987961298482 -0.699864846777 12.000000000000 C -1.995011993755 3.042531298482 -0.929094846777 12.000000000000 C -1.451761993755 2.348421298482 0.154215153223 12.000000000000 C -1.861441993755 2.616361298482 1.463715153223 12.000000000000 C -2.867911993755 3.571691298482 1.691315153223 12.000000000000 C -1.138311993755 1.847421298482 2.514105153223 12.000000000000 C -1.353151993755 1.981061298482 3.836635153223 12.000000000000 N -0.178571993755 0.905561298482 2.035385153223 14.003074004430 C 0.526848006245 0.027841298482 2.906745153223 12.000000000000 C 0.363688006245 0.121331298482 4.232615153223 12.000000000000 C -0.582121993755 1.136161298482 4.812725153223 12.000000000000 C 3.418088006245 4.266281298482 -0.605544846777 12.000000000000 C 2.975858006245 4.009311298482 0.699125153223 12.000000000000 C 1.971738006245 3.061911298482 0.927955153223 12.000000000000 C 1.432588006245 2.364841298482 -0.155794846777 12.000000000000 C 1.845108006245 2.630831298482 -1.464364846777 12.000000000000 C 2.849108006245 3.588541298482 -1.691724846777 12.000000000000 C 1.128858006245 1.855191298482 -2.514054846777 12.000000000000 C 1.342858006245 1.988721298482 -3.836764846777 12.000000000000 N 0.175918006245 0.907001298482 -2.034414846777 14.003074004430 C -0.527261993755 0.027181298482 -2.905244846777 12.000000000000 C -0.365591993755 0.120921298482 -4.231214846777 12.000000000000 C 0.577028006245 1.138111298482 -4.812104846777 12.000000000000 IR 0.000178006245 0.846111298482 0.001485153223 192.962921600000 H -4.223051993755 4.975121298482 0.775725153223 1.007825032230 H -3.447011993755 4.515521298482 -1.533104846777 1.007825032230 H -1.668921993755 2.833941298482 -1.937754846777 1.007825032230 H -3.217321993755 3.801431298482 2.687445153223 1.007825032230 H -2.075711993755 2.684741298482 4.230835153223 1.007825032230 H 1.219538006245 -0.701628701518 2.507215153223 1.007825032230 H 0.918008006245 -0.534298701518 4.896065153223 1.007825032230 H -0.741301993755 1.222911298482 5.907475153223 1.007825032230 H 4.200028006245 4.995471298482 -0.775484846777 1.007825032230 H 3.419998006245 4.538051298482 1.532595153223 1.007825032230 H 3.201028006245 3.815911298482 -2.687524846777 1.007825032230 H 2.060428006245 2.697101298482 -4.231624846777 1.007825032230 H -1.217971993755 -0.704158701518 -2.505694846777 1.007825032230 H -0.918871993755 -0.536258701518 -4.894064846777 1.007825032230 H 0.734178006245 1.225721298482 -5.907064846777 1.007825032230 H -4.628671993755 -1.790038701518 0.351335153223 1.007825032230 H 4.671968006245 -1.688288701518 -0.341804846777 1.007825032230 H -0.969081993755 -4.058368701518 0.068765153223 1.007825032230 H 1.074718006245 -4.051858701518 -0.094044846777 1.007825032230 C 5.296418006245 -4.191208701518 -0.311484846777 12.000000000000 C 3.313178006245 -5.159408701518 -1.481494846777 12.000000000000 C 3.441148006245 -5.174278701518 1.040285153223 12.000000000000 C -2.871861993755 -5.660538701518 0.170435153223 12.000000000000 C -4.722421993755 -4.438568701518 -0.965814846777 12.000000000000 C -4.551071993755 -4.451908701518 1.557035153223 12.000000000000 H -2.288621993755 -5.695688701518 -0.776074846777 1.007825032230 H -3.491281993755 -6.582048701518 0.208435153223 1.007825032230 H -2.170311993755 -5.703938701518 1.032835153223 1.007825032230 H 3.535978006245 -4.587098701518 -2.407934846777 1.007825032230 H 2.224758006245 -5.375988701518 -1.470544846777 1.007825032230 H 3.837108006245 -6.137208701518 -1.537264846777 1.007825032230 H 5.589398006245 -3.642168701518 -1.231544846777 1.007825032230 H 5.795738006245 -5.184488701518 -0.338504846777 1.007825032230 H 5.675558006245 -3.645388701518 0.578975153223 1.007825032230 H -4.149171993755 -4.404698701518 -1.918364846777 1.007825032230 H -5.433551993755 -3.587688701518 -0.954924846777 1.007825032230 H -5.315671993755 -5.378838701518 -0.952354846777 1.007825032230 H -3.853841993755 -4.416158701518 2.422935153223 1.007825032230 H -5.136431993755 -5.394448701518 1.620175153223 1.007825032230 H -5.262681993755 -3.606178701518 1.648215153223 1.007825032230 H 3.756438006245 -4.616768701518 1.948095153223 1.007825032230 H 3.966738006245 -6.153238701518 1.027435153223 1.007825032230 H 2.357598006245 -5.394968701518 1.135085153223 1.007825032230 H 1.645938006245 2.852021298482 1.936415153223 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00272 B = 0.00221 C = 0.00176 [cm^-1] Rotational constants: A = 81.63279 B = 66.28076 C = 52.89139 [MHz] Nuclear repulsion = 5928.670380061991636 Charge = 1 Multiplicity = 1 Electrons = 324 Nalpha = 162 Nbeta = 162 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: MYBAS Blend: 6-31+G* + 6-31+G** + LANL2DZ Number of shells: 480 Number of basis function: 1060 Number of Cartesian functions: 1060 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 5 Number of ECP primitives: 26 Number of ECP core electrons: 60 Max angular momentum: 4 ==> 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 = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1925250 Total Blocks = 13174 Max Points = 256 Max Functions = 627 => Loading Basis Set <= Name: (MYBAS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4, 6-11, 14-15, 17-24, 26-36, 38-40, 61-66 entry C line 194 file /usr/local/anaconda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5, 12, 25, 37 entry N line 252 file /usr/local/anaconda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 13, 16, 42-60, 67-85 entry H line 116 file /usr/local/anaconda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 41 entry IR line 5948 file /usr/local/anaconda/share/psi4/basis/def2-qzvpp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 1060 1060 0 0 0 0 ------------------------------------------------------- Total 1060 1060 162 162 162 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 12874 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 1637 Number of basis function: 5785 Number of Cartesian functions: 5785 Spherical Harmonics?: false Max angular momentum: 6 Cached 6.3% of DFT collocation blocks in 1.413 [GiB]. Minimum eigenvalue in the overlap matrix is 2.0083070349E-08. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 2 of 1060 possible MOs eliminated. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -1869.75356260334365 -1.86975e+03 0.00000e+00 @DF-RKS iter 1: -1862.55244189450423 7.20112e+00 3.66164e-03 DIIS @DF-RKS iter 2: -1779.88319738058613 8.26692e+01 1.08513e-02 DIIS @DF-RKS iter 3: -1834.47250682753565 -5.45893e+01 5.69088e-03 DIIS @DF-RKS iter 4: -1784.01325951696299 5.04592e+01 7.72854e-03 DIIS @DF-RKS iter 5: -1870.74055153783070 -8.67273e+01 1.42452e-03 DIIS @DF-RKS iter 6: -1869.00333162602283 1.73722e+00 1.72022e-03 DIIS @DF-RKS iter 7: -1871.74352120797425 -2.74019e+00 6.17728e-04 DIIS @DF-RKS iter 8: -1871.95751948947941 -2.13998e-01 2.87176e-04 DIIS @DF-RKS iter 9: -1871.98859005690724 -3.10706e-02 1.71166e-04 DIIS @DF-RKS iter 10: -1872.00318489372194 -1.45948e-02 5.81144e-05 DIIS @DF-RKS iter 11: -1872.00467695382713 -1.49206e-03 2.97431e-05 DIIS @DF-RKS iter 12: -1872.00512709527447 -4.50141e-04 1.14190e-05 DIIS @DF-RKS iter 13: -1872.00520247323698 -7.53780e-05 7.10944e-06 DIIS @DF-RKS iter 14: -1872.00522447232811 -2.19991e-05 3.79720e-06 DIIS @DF-RKS iter 15: -1872.00523144320664 -6.97088e-06 1.44414e-06 DIIS @DF-RKS iter 16: -1872.00523242854979 -9.85343e-07 5.92573e-07 DIIS @DF-RKS iter 17: -1872.00523259331658 -1.64767e-07 2.06396e-07 DIIS @DF-RKS iter 18: -1872.00523261474041 -2.14238e-08 8.26087e-08 DIIS @DF-RKS iter 19: -1872.00523261728722 -2.54681e-09 4.72756e-08 DIIS @DF-RKS iter 20: -1872.00523261861667 -1.32945e-09 2.24142e-08 DIIS @DF-RKS iter 21: -1872.00523261898638 -3.69710e-10 8.51548e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.502518 2A -14.502389 3A -14.490602 4A -14.490564 5A -10.372535 6A -10.372081 7A -10.363435 8A -10.363135 9A -10.345012 10A -10.344893 11A -10.341391 12A -10.341358 13A -10.337189 14A -10.337040 15A -10.333430 16A -10.332527 17A -10.322658 18A -10.322118 19A -10.321762 20A -10.321697 21A -10.312254 22A -10.312172 23A -10.310317 24A -10.310265 25A -10.310181 26A -10.310065 27A -10.279439 28A -10.279320 29A -10.278524 30A -10.277402 31A -10.277003 32A -10.276252 33A -10.276048 34A -10.275072 35A -10.274345 36A -10.274052 37A -10.268743 38A -10.268546 39A -10.265255 40A -10.265045 41A -10.260557 42A -10.260346 43A -10.258596 44A -10.258421 45A -3.781354 46A -2.192610 47A -2.185050 48A -2.176644 49A -1.065519 50A -1.040760 51A -1.037035 52A -1.032331 53A -0.947701 54A -0.943783 55A -0.934778 56A -0.933823 57A -0.914622 58A -0.889770 59A -0.889641 60A -0.888968 61A -0.885161 62A -0.882378 63A -0.878087 64A -0.859819 65A -0.821889 66A -0.821664 67A -0.816399 68A -0.813481 69A -0.788569 70A -0.779002 71A -0.778516 72A -0.777016 73A -0.769257 74A -0.753107 75A -0.748340 76A -0.745546 77A -0.743438 78A -0.729583 79A -0.729182 80A -0.713463 81A -0.677054 82A -0.675606 83A -0.672369 84A -0.666306 85A -0.664345 86A -0.639968 87A -0.636252 88A -0.627640 89A -0.620815 90A -0.614839 91A -0.612135 92A -0.595342 93A -0.589461 94A -0.586215 95A -0.584862 96A -0.584049 97A -0.582378 98A -0.576550 99A -0.576256 100A -0.568639 101A -0.559141 102A -0.553395 103A -0.549601 104A -0.546837 105A -0.536956 106A -0.535688 107A -0.535250 108A -0.531521 109A -0.531288 110A -0.524318 111A -0.522566 112A -0.521778 113A -0.519044 114A -0.515738 115A -0.512852 116A -0.507827 117A -0.502880 118A -0.498435 119A -0.498207 120A -0.496546 121A -0.494864 122A -0.487113 123A -0.485411 124A -0.484278 125A -0.481188 126A -0.473344 127A -0.471789 128A -0.470584 129A -0.464241 130A -0.463727 131A -0.457824 132A -0.457609 133A -0.453660 134A -0.452392 135A -0.451564 136A -0.442761 137A -0.435058 138A -0.433244 139A -0.432709 140A -0.431005 141A -0.429956 142A -0.423668 143A -0.420299 144A -0.419469 145A -0.417633 146A -0.411838 147A -0.405288 148A -0.403142 149A -0.392187 150A -0.390682 151A -0.381609 152A -0.380364 153A -0.366339 154A -0.360700 155A -0.353813 156A -0.350319 157A -0.327905 158A -0.325871 159A -0.315511 160A -0.312280 161A -0.311964 162A -0.293067 Virtual: 163A -0.177851 164A -0.171453 165A -0.167118 166A -0.166879 167A -0.164644 168A -0.129823 169A -0.126029 170A -0.100186 171A -0.097414 172A -0.082912 173A -0.081321 174A -0.078077 175A -0.077792 176A -0.077285 177A -0.070367 178A -0.066704 179A -0.064872 180A -0.063819 181A -0.061728 182A -0.060505 183A -0.057423 184A -0.052837 185A -0.052309 186A -0.051091 187A -0.050051 188A -0.044992 189A -0.044001 190A -0.042054 191A -0.038842 192A -0.036033 193A -0.033326 194A -0.032585 195A -0.031786 196A -0.030770 197A -0.025432 198A -0.024642 199A -0.022939 200A -0.021385 201A -0.020537 202A -0.019161 203A -0.017512 204A -0.015418 205A -0.014861 206A -0.010978 207A -0.010107 208A -0.008686 209A -0.008465 210A -0.004450 211A -0.001755 212A -0.000552 213A 0.003463 214A 0.008087 215A 0.008951 216A 0.009306 217A 0.011239 218A 0.014639 219A 0.014838 220A 0.016134 221A 0.016626 222A 0.018634 223A 0.021227 224A 0.021333 225A 0.022715 226A 0.026073 227A 0.027699 228A 0.029701 229A 0.031443 230A 0.034858 231A 0.035913 232A 0.039663 233A 0.041302 234A 0.043287 235A 0.044349 236A 0.046095 237A 0.046895 238A 0.049805 239A 0.051816 240A 0.052663 241A 0.054620 242A 0.055228 243A 0.057302 244A 0.057990 245A 0.058213 246A 0.061151 247A 0.061772 248A 0.063308 249A 0.065930 250A 0.067678 251A 0.068406 252A 0.069268 253A 0.071843 254A 0.072714 255A 0.074981 256A 0.076781 257A 0.077307 258A 0.080070 259A 0.081722 260A 0.083557 261A 0.084429 262A 0.086361 263A 0.087561 264A 0.089359 265A 0.091302 266A 0.092371 267A 0.094489 268A 0.096440 269A 0.097878 270A 0.099514 271A 0.100833 272A 0.102054 273A 0.104489 274A 0.106450 275A 0.107056 276A 0.109780 277A 0.111940 278A 0.113984 279A 0.114548 280A 0.116066 281A 0.117017 282A 0.117856 283A 0.119907 284A 0.121926 285A 0.122220 286A 0.123618 287A 0.125401 288A 0.126912 289A 0.127935 290A 0.130143 291A 0.133092 292A 0.134304 293A 0.134612 294A 0.136886 295A 0.137661 296A 0.139612 297A 0.140318 298A 0.142117 299A 0.145550 300A 0.146251 301A 0.147219 302A 0.149009 303A 0.149884 304A 0.151083 305A 0.152695 306A 0.153368 307A 0.154525 308A 0.155911 309A 0.156971 310A 0.157523 311A 0.159909 312A 0.162713 313A 0.163804 314A 0.164825 315A 0.167232 316A 0.168671 317A 0.171402 318A 0.171905 319A 0.174025 320A 0.174625 321A 0.175699 322A 0.177394 323A 0.179975 324A 0.180207 325A 0.183225 326A 0.184384 327A 0.185584 328A 0.186753 329A 0.190168 330A 0.190456 331A 0.192266 332A 0.192487 333A 0.194922 334A 0.195989 335A 0.197929 336A 0.198288 337A 0.199241 338A 0.201283 339A 0.202013 340A 0.202927 341A 0.204339 342A 0.207003 343A 0.207179 344A 0.210870 345A 0.212507 346A 0.212921 347A 0.214164 348A 0.214503 349A 0.217243 350A 0.218274 351A 0.222776 352A 0.223260 353A 0.224314 354A 0.224932 355A 0.227456 356A 0.228598 357A 0.229925 358A 0.233079 359A 0.234484 360A 0.235975 361A 0.236956 362A 0.239385 363A 0.242135 364A 0.242843 365A 0.244993 366A 0.245727 367A 0.248455 368A 0.251275 369A 0.252030 370A 0.256413 371A 0.258116 372A 0.259741 373A 0.262451 374A 0.265518 375A 0.268791 376A 0.271159 377A 0.273472 378A 0.276291 379A 0.278802 380A 0.279133 381A 0.283600 382A 0.285896 383A 0.288534 384A 0.289870 385A 0.292151 386A 0.293699 387A 0.295214 388A 0.296762 389A 0.298336 390A 0.302725 391A 0.307467 392A 0.312220 393A 0.314254 394A 0.317507 395A 0.321034 396A 0.324622 397A 0.327310 398A 0.333864 399A 0.334390 400A 0.339493 401A 0.342021 402A 0.342801 403A 0.344636 404A 0.346656 405A 0.354854 406A 0.357719 407A 0.361360 408A 0.365161 409A 0.367977 410A 0.370623 411A 0.371947 412A 0.373413 413A 0.377731 414A 0.380567 415A 0.384831 416A 0.388909 417A 0.390713 418A 0.393494 419A 0.396459 420A 0.398970 421A 0.402525 422A 0.403141 423A 0.407470 424A 0.413086 425A 0.415641 426A 0.420829 427A 0.422782 428A 0.423666 429A 0.430664 430A 0.434191 431A 0.440081 432A 0.443887 433A 0.444701 434A 0.447021 435A 0.451407 436A 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1.033011 579A 1.034745 580A 1.044980 581A 1.050099 582A 1.051828 583A 1.056448 584A 1.062339 585A 1.064578 586A 1.070836 587A 1.073935 588A 1.078387 589A 1.083067 590A 1.086573 591A 1.087496 592A 1.092338 593A 1.095735 594A 1.098302 595A 1.110369 596A 1.114277 597A 1.117531 598A 1.120540 599A 1.128772 600A 1.137333 601A 1.139658 602A 1.144217 603A 1.148377 604A 1.150923 605A 1.155090 606A 1.156488 607A 1.161753 608A 1.164370 609A 1.165615 610A 1.167836 611A 1.174991 612A 1.179633 613A 1.181324 614A 1.184972 615A 1.186441 616A 1.189849 617A 1.195179 618A 1.200721 619A 1.206467 620A 1.211617 621A 1.213106 622A 1.213792 623A 1.222492 624A 1.227451 625A 1.228354 626A 1.235926 627A 1.238820 628A 1.240418 629A 1.249668 630A 1.251087 631A 1.260982 632A 1.262039 633A 1.267636 634A 1.278604 635A 1.282889 636A 1.288497 637A 1.289682 638A 1.295173 639A 1.297442 640A 1.302204 641A 1.304629 642A 1.306967 643A 1.309424 644A 1.314028 645A 1.316305 646A 1.319137 647A 1.327326 648A 1.328759 649A 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2.425818 863A 2.428635 864A 2.429929 865A 2.434899 866A 2.442910 867A 2.444283 868A 2.449215 869A 2.452355 870A 2.457093 871A 2.462263 872A 2.465870 873A 2.471111 874A 2.472968 875A 2.475668 876A 2.483734 877A 2.489432 878A 2.490372 879A 2.492470 880A 2.494406 881A 2.495802 882A 2.508762 883A 2.511216 884A 2.517400 885A 2.522163 886A 2.523912 887A 2.529213 888A 2.539894 889A 2.541737 890A 2.546610 891A 2.549879 892A 2.559088 893A 2.565494 894A 2.578051 895A 2.582057 896A 2.585447 897A 2.591378 898A 2.594096 899A 2.595713 900A 2.599654 901A 2.600777 902A 2.602918 903A 2.606588 904A 2.613390 905A 2.614920 906A 2.618597 907A 2.630122 908A 2.636198 909A 2.643094 910A 2.644112 911A 2.648500 912A 2.651798 913A 2.657579 914A 2.662028 915A 2.663865 916A 2.669491 917A 2.670284 918A 2.677944 919A 2.683837 920A 2.690783 921A 2.695653 922A 2.698680 923A 2.701936 924A 2.705390 925A 2.718822 926A 2.725402 927A 2.733835 928A 2.743161 929A 2.746362 930A 2.750419 931A 2.753894 932A 2.759091 933A 2.760000 934A 2.764862 935A 2.778239 936A 2.783870 937A 2.790657 938A 2.802221 939A 2.822411 940A 2.825921 941A 2.826473 942A 2.828457 943A 2.836386 944A 2.846313 945A 2.850773 946A 2.867418 947A 2.869619 948A 2.876411 949A 2.890267 950A 2.896220 951A 2.910210 952A 2.917697 953A 2.919008 954A 2.932799 955A 2.942912 956A 2.975998 957A 2.982894 958A 2.984096 959A 3.031765 960A 3.032472 961A 3.046640 962A 3.086859 963A 3.087887 964A 3.112784 965A 3.129792 966A 3.147353 967A 3.153669 968A 3.154723 969A 3.156075 970A 3.160659 971A 3.162403 972A 3.165303 973A 3.167276 974A 3.172155 975A 3.176204 976A 3.192110 977A 3.200815 978A 3.225519 979A 3.231508 980A 3.234262 981A 3.237252 982A 3.257328 983A 3.267297 984A 3.269098 985A 3.276541 986A 3.279670 987A 3.312845 988A 3.320541 989A 3.327432 990A 3.331172 991A 3.337773 992A 3.345757 993A 3.355425 994A 3.357981 995A 3.369392 996A 3.376056 997A 3.383565 998A 3.409405 999A 3.411373 1000A 3.414104 1001A 3.419037 1002A 3.422662 1003A 3.448241 1004A 3.450260 1005A 3.472412 1006A 3.475675 1007A 3.559144 1008A 3.619914 1009A 3.666614 1010A 3.669537 1011A 3.709612 1012A 3.793934 1013A 3.794155 1014A 4.288947 1015A 4.307636 1016A 4.311387 1017A 4.322940 1018A 4.342565 1019A 4.345663 1020A 4.353193 1021A 4.354934 1022A 4.369191 1023A 4.374203 1024A 4.384764 1025A 4.388350 1026A 4.398653 1027A 4.431724 1028A 4.440102 1029A 4.448170 1030A 4.462817 1031A 4.469018 1032A 4.471922 1033A 4.479438 1034A 4.485893 1035A 4.486679 1036A 4.491374 1037A 4.497430 1038A 4.508586 1039A 4.517218 1040A 4.528631 1041A 4.535631 1042A 4.553125 1043A 4.572553 1044A 4.596136 1045A 4.617144 1046A 4.656118 1047A 4.675541 1048A 4.679214 1049A 4.692890 1050A 4.701327 1051A 4.730293 1052A 4.749175 1053A 4.767282 1054A 4.773064 1055A 4.838820 1056A 4.843382 1057A 4.871470 1058A 35.784666 Final Occupation by Irrep: A DOCC [ 162 ] @DF-RKS Final Energy: -1872.00523261898638 => Energetics <= Nuclear Repulsion Energy = 5928.6703800619916365 One-Electron Energy = -14348.4772667341549095 Two-Electron Energy = 6765.7265469345393285 DFT Exchange-Correlation Energy = -217.9248928813633768 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -1872.0052326189863834 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: -0.3263 Y: -185.6813 Z: -0.1894 Electronic Dipole Moment: [e a0] X: 0.3419 Y: 182.8425 Z: 0.1860 Dipole Moment: [e a0] X: 0.0157 Y: -2.8387 Z: -0.0034 Total: 2.8388 Dipole Moment: [D] X: 0.0398 Y: -7.2154 Z: -0.0085 Total: 7.2155 *** tstop() called on domino-run-5fd558b6c9e77c0008d20e61 at Sun Dec 13 03:07:00 2020 Module time: user time = 8201.23 seconds = 136.69 minutes system time = 195.09 seconds = 3.25 minutes total time = 11284 seconds = 188.07 minutes Total time: user time = 8201.23 seconds = 136.69 minutes system time = 195.09 seconds = 3.25 minutes total time = 11284 seconds = 188.07 minutes *** tstart() called on domino-run-5fd558b6c9e77c0008d20e61 *** at Sun Dec 13 03:07:00 2020 ------------------------------------------------------------ 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 = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.458231993755 -3.106638701518 0.086565153223 12.000000000000 C -0.720271993755 -1.986048701518 0.025125153223 12.000000000000 C 0.764518006245 -1.972648701518 -0.038704846777 12.000000000000 C 1.524888006245 -3.076678701518 -0.103874846777 12.000000000000 N 1.360678006245 -0.688278701518 -0.059684846777 14.003074004430 C 2.787598006245 -0.523538701518 -0.261474846777 12.000000000000 C 3.597818006245 -1.798218701518 -0.267184846777 12.000000000000 C 3.003568006245 -3.016428701518 -0.199984846777 12.000000000000 C -2.940601993755 -3.074198701518 0.192995153223 12.000000000000 C -3.550201993755 -1.864408701518 0.269925153223 12.000000000000 C -2.765961993755 -0.573338701518 0.265535153223 12.000000000000 N -1.338641993755 -0.710978701518 0.055875153223 14.003074004430 H 3.245198006245 0.483611298482 -0.264074846777 1.007825032230 C 3.764048006245 -4.361008701518 -0.235874846777 12.000000000000 C -3.758641993755 -4.388408701518 0.235775153223 12.000000000000 H -3.240311993755 0.426251298482 0.279605153223 1.007825032230 C -3.440801993755 4.246311298482 0.605255153223 12.000000000000 C -3.000961993755 3.987961298482 -0.699864846777 12.000000000000 C -1.995011993755 3.042531298482 -0.929094846777 12.000000000000 C -1.451761993755 2.348421298482 0.154215153223 12.000000000000 C -1.861441993755 2.616361298482 1.463715153223 12.000000000000 C -2.867911993755 3.571691298482 1.691315153223 12.000000000000 C -1.138311993755 1.847421298482 2.514105153223 12.000000000000 C -1.353151993755 1.981061298482 3.836635153223 12.000000000000 N -0.178571993755 0.905561298482 2.035385153223 14.003074004430 C 0.526848006245 0.027841298482 2.906745153223 12.000000000000 C 0.363688006245 0.121331298482 4.232615153223 12.000000000000 C -0.582121993755 1.136161298482 4.812725153223 12.000000000000 C 3.418088006245 4.266281298482 -0.605544846777 12.000000000000 C 2.975858006245 4.009311298482 0.699125153223 12.000000000000 C 1.971738006245 3.061911298482 0.927955153223 12.000000000000 C 1.432588006245 2.364841298482 -0.155794846777 12.000000000000 C 1.845108006245 2.630831298482 -1.464364846777 12.000000000000 C 2.849108006245 3.588541298482 -1.691724846777 12.000000000000 C 1.128858006245 1.855191298482 -2.514054846777 12.000000000000 C 1.342858006245 1.988721298482 -3.836764846777 12.000000000000 N 0.175918006245 0.907001298482 -2.034414846777 14.003074004430 C -0.527261993755 0.027181298482 -2.905244846777 12.000000000000 C -0.365591993755 0.120921298482 -4.231214846777 12.000000000000 C 0.577028006245 1.138111298482 -4.812104846777 12.000000000000 IR 0.000178006245 0.846111298482 0.001485153223 192.962921600000 H -4.223051993755 4.975121298482 0.775725153223 1.007825032230 H -3.447011993755 4.515521298482 -1.533104846777 1.007825032230 H -1.668921993755 2.833941298482 -1.937754846777 1.007825032230 H -3.217321993755 3.801431298482 2.687445153223 1.007825032230 H -2.075711993755 2.684741298482 4.230835153223 1.007825032230 H 1.219538006245 -0.701628701518 2.507215153223 1.007825032230 H 0.918008006245 -0.534298701518 4.896065153223 1.007825032230 H -0.741301993755 1.222911298482 5.907475153223 1.007825032230 H 4.200028006245 4.995471298482 -0.775484846777 1.007825032230 H 3.419998006245 4.538051298482 1.532595153223 1.007825032230 H 3.201028006245 3.815911298482 -2.687524846777 1.007825032230 H 2.060428006245 2.697101298482 -4.231624846777 1.007825032230 H -1.217971993755 -0.704158701518 -2.505694846777 1.007825032230 H -0.918871993755 -0.536258701518 -4.894064846777 1.007825032230 H 0.734178006245 1.225721298482 -5.907064846777 1.007825032230 H -4.628671993755 -1.790038701518 0.351335153223 1.007825032230 H 4.671968006245 -1.688288701518 -0.341804846777 1.007825032230 H -0.969081993755 -4.058368701518 0.068765153223 1.007825032230 H 1.074718006245 -4.051858701518 -0.094044846777 1.007825032230 C 5.296418006245 -4.191208701518 -0.311484846777 12.000000000000 C 3.313178006245 -5.159408701518 -1.481494846777 12.000000000000 C 3.441148006245 -5.174278701518 1.040285153223 12.000000000000 C -2.871861993755 -5.660538701518 0.170435153223 12.000000000000 C -4.722421993755 -4.438568701518 -0.965814846777 12.000000000000 C -4.551071993755 -4.451908701518 1.557035153223 12.000000000000 H -2.288621993755 -5.695688701518 -0.776074846777 1.007825032230 H -3.491281993755 -6.582048701518 0.208435153223 1.007825032230 H -2.170311993755 -5.703938701518 1.032835153223 1.007825032230 H 3.535978006245 -4.587098701518 -2.407934846777 1.007825032230 H 2.224758006245 -5.375988701518 -1.470544846777 1.007825032230 H 3.837108006245 -6.137208701518 -1.537264846777 1.007825032230 H 5.589398006245 -3.642168701518 -1.231544846777 1.007825032230 H 5.795738006245 -5.184488701518 -0.338504846777 1.007825032230 H 5.675558006245 -3.645388701518 0.578975153223 1.007825032230 H -4.149171993755 -4.404698701518 -1.918364846777 1.007825032230 H -5.433551993755 -3.587688701518 -0.954924846777 1.007825032230 H -5.315671993755 -5.378838701518 -0.952354846777 1.007825032230 H -3.853841993755 -4.416158701518 2.422935153223 1.007825032230 H -5.136431993755 -5.394448701518 1.620175153223 1.007825032230 H -5.262681993755 -3.606178701518 1.648215153223 1.007825032230 H 3.756438006245 -4.616768701518 1.948095153223 1.007825032230 H 3.966738006245 -6.153238701518 1.027435153223 1.007825032230 H 2.357598006245 -5.394968701518 1.135085153223 1.007825032230 H 1.645938006245 2.852021298482 1.936415153223 1.007825032230 Nuclear repulsion = 5928.670380061991636 ==> Basis Set <== Basis Set: MYBAS Blend: 6-31+G* + 6-31+G** + LANL2DZ Number of shells: 480 Number of basis function: 1060 Number of Cartesian functions: 1060 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 5 Number of ECP primitives: 26 Number of ECP core electrons: 60 Max angular momentum: 4 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 14305 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 1637 Number of basis function: 5785 Number of Cartesian functions: 5785 Spherical Harmonics?: false Max angular momentum: 6 ==> 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 = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1925250 Total Blocks = 13174 Max Points = 256 Max Functions = 627 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.083974862523 0.057329119814 -0.003708478245 2 0.018928735637 -0.084811678532 0.004209901623 3 -0.020983917965 -0.070496728683 -0.005293980480 4 -0.085942750959 0.078559059306 0.004891807141 5 -0.048172790069 -0.018643091909 0.024454165214 6 0.040153298806 0.078981379122 -0.021579344004 7 0.009058934970 -0.071964730417 0.004880216149 8 0.047615035465 0.021094125540 -0.005048206271 9 -0.054616985504 0.025202169237 0.005504460510 10 -0.015446003148 -0.081233402438 -0.004382217148 11 -0.035578341864 0.086001044184 0.021970828564 12 0.050876357274 -0.005477595664 -0.025347878998 13 0.013352234064 0.013372092666 0.001187352920 14 -0.002330649232 0.005097847507 -0.000255503953 15 -0.002999539799 0.008705429022 -0.000128079627 16 -0.013388703052 0.013400073902 -0.000899711164 17 0.003228388200 -0.002298622735 -0.007323266780 18 -0.017654020017 0.018304094788 -0.005819738565 19 -0.024887347348 0.042929676915 -0.028334309188 20 0.010318697749 -0.027580153967 0.081401072375 21 0.055002267266 -0.063862032783 -0.003312193151 22 -0.015678812161 0.012419489067 0.014157326454 23 -0.036165214059 0.020349802924 -0.004126599490 24 -0.032296458048 0.036418828474 -0.112914301772 25 0.012181014358 0.003920863438 -0.051599394675 26 0.028079384743 -0.046088241732 0.058588209975 27 0.041184053843 -0.042225994643 -0.083153328420 28 0.000552807624 0.003819543653 0.061332454465 29 -0.002829367432 -0.001937125545 0.007374148488 30 0.017138886848 0.017976214376 0.005629274055 31 0.029413425580 0.048885315913 0.029500568360 32 0.005592968405 -0.020455558825 -0.095376746941 33 -0.070647278688 -0.081048351779 0.029378148520 34 0.007338523243 0.005401858949 -0.008873072581 35 0.044593166807 0.029222143023 -0.014395846566 36 0.034491636188 0.038164455412 0.106481444809 37 -0.010966221917 0.003507360369 0.054199294649 38 -0.026838653629 -0.044750805129 -0.057246050727 39 -0.041128412805 -0.041816742413 0.084985995602 40 -0.000142754783 0.003457876416 -0.061392807931 41 -0.000940611227 0.067019506862 0.000107641402 42 0.001221378048 -0.001240980108 -0.001107597375 43 0.001397567409 -0.002375560919 0.001908957714 44 -0.001103178545 -0.000256697905 0.002889630254 45 0.001056478463 -0.000822601359 -0.004348797960 46 -0.000195667798 -0.000766314790 0.000370822476 47 0.002393930557 -0.004491590839 0.010086394141 48 0.000929009128 -0.000850880056 -0.001542630255 49 -0.002984441765 0.000779643289 0.017398854264 50 -0.001214216974 -0.001302467751 0.001102335533 51 -0.001399736441 -0.002431219648 -0.001909291985 52 -0.001069247523 -0.000843978597 0.004323341191 53 0.000172618814 -0.000753705233 -0.000351282264 54 -0.002442674927 -0.004487737771 -0.010111465700 55 -0.000964372138 -0.000858609666 0.001529296545 56 0.002876307040 0.000809969425 -0.017402582183 57 0.000403453822 -0.002027368527 -0.000985311637 58 -0.000941601257 -0.000202928379 0.000869772208 59 -0.001395595667 0.007552853136 0.000170546560 60 0.002686359501 0.004727628666 -0.000207927563 61 -0.005894136616 -0.005465881172 0.000136592396 62 0.005097180898 0.003272959302 0.010328111262 63 0.004284483626 0.003909272459 -0.009631035149 64 -0.008629993516 0.001820027703 0.000389759112 65 0.006057927945 -0.002299122548 0.009994077364 66 0.004878273984 -0.002442108595 -0.010818783439 67 0.004367109502 0.001001255574 -0.009212776314 68 -0.004130610283 -0.010930203935 0.000385126411 69 0.005532631026 0.000891605818 0.008729684612 70 0.002071430276 0.006779153829 -0.007419887295 71 -0.009091279330 -0.001786510422 0.000510053436 72 0.003564135481 -0.009715285710 -0.001059901061 73 0.000262280317 0.004551102583 -0.008820449156 74 0.006260384552 -0.010296758853 -0.000430656135 75 0.000942499068 0.004530533255 0.008935827917 76 0.007218100519 0.000239456633 -0.007793815457 77 -0.005126229969 0.007361723223 0.001517718508 78 -0.005906830669 -0.009361332297 -0.000309650136 79 0.008300925685 0.000446735272 0.006808052606 80 -0.005839945827 -0.008949434753 0.001163769727 81 -0.005451289005 0.007430915232 -0.000688447908 82 0.002649120310 0.006349964631 0.007152679007 83 0.003614985705 -0.010089764248 0.000327885075 84 -0.009048278990 -0.002071399197 0.000279848788 85 0.001159908816 -0.000314404576 -0.002880774936 *** tstop() called on domino-run-5fd558b6c9e77c0008d20e61 at Sun Dec 13 03:35:17 2020 Module time: user time = 1668.78 seconds = 27.81 minutes system time = 21.94 seconds = 0.37 minutes total time = 1697 seconds = 28.28 minutes Total time: user time = 9870.02 seconds = 164.50 minutes system time = 217.03 seconds = 3.62 minutes total time = 12981 seconds = 216.35 minutes ==> Adding ECP gradient terms (computed numerically) <==