----------------------------------------------------------------------- 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: Thursday, 04 June 2020 03:28AM Process ID: 5896 Host: nam-ava PSIDATADIR: /usr/local/psi4/psi4conda-1.3.2-py36/share/psi4 Memory: 500.0 MiB Threads: 8 ==> Input File <== -------------------------------------------------------------------------- memory 48 Gb molecule { 0 1 Au 0.456697 -1.333264 0.040916 C 2.603870 -0.838096 0.229755 H 2.763370 -0.719170 1.301892 C 2.477106 -2.135791 -0.222006 H 2.550111 -2.348345 -1.284567 H 2.591715 -2.990149 0.439107 B 2.865868 0.484463 -0.740811 F 1.800945 0.626222 -1.684345 F 2.929814 1.631672 0.055078 F 4.060740 0.285067 -1.428702 units angstrom no_reorient symmetry c1 } set globals { basis def2-svpd } energy('scf') -------------------------------------------------------------------------- Memory set to 44.703 GiB by Python driver. *** tstart() called on node2 *** at Thu Jun 4 03:28:23 2020 => Loading Basis Set <= Name: DEF2-SVPD Role: ORBITAL Keyword: BASIS atoms 1 entry AU line 2294 (ECP: line 3300) file /usr/local/psi4/psi4conda-1.3.2-py36/share/psi4/basis/def2-svpd.gbs atoms 2, 4 entry C line 101 file /usr/local/psi4/psi4conda-1.3.2-py36/share/psi4/basis/def2-svpd.gbs atoms 3, 5-6 entry H line 14 file /usr/local/psi4/psi4conda-1.3.2-py36/share/psi4/basis/def2-svpd.gbs atoms 7 entry B line 77 file /usr/local/psi4/psi4conda-1.3.2-py36/share/psi4/basis/def2-svpd.gbs atoms 8-10 entry F line 175 file /usr/local/psi4/psi4conda-1.3.2-py36/share/psi4/basis/def2-svpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 8 Threads, 45776 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- AU -0.767532887602 -0.474500239244 0.238317852145 196.966568790000 C 1.379640112398 0.020667760756 0.427156852145 12.000000000000 H 1.539140112398 0.139593760756 1.499293852145 1.007825032230 C 1.252876112398 -1.277027239244 -0.024604147855 12.000000000000 H 1.325881112398 -1.489581239244 -1.087165147855 1.007825032230 H 1.367485112398 -2.131385239244 0.636508852145 1.007825032230 B 1.641638112398 1.343226760756 -0.543409147855 11.009305360000 F 0.576715112398 1.484985760756 -1.486943147855 18.998403162730 F 1.705584112398 2.490435760756 0.252479852145 18.998403162730 F 2.836510112398 1.143830760756 -1.231300147855 18.998403162730 Running in c1 symmetry. Rotational constants: A = 0.10815 B = 0.02500 C = 0.02338 [cm^-1] Rotational constants: A = 3242.21074 B = 749.37965 C = 701.02680 [MHz] Nuclear repulsion = 382.395024143595492 Charge = 0 Multiplicity = 1 Electrons = 66 Nalpha = 33 Nbeta = 33 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVPD Blend: DEF2-SVPD Number of shells: 76 Number of basis function: 188 Number of Cartesian functions: 205 Spherical Harmonics?: true Max angular momentum: 3 Core potential: DEF2-SVPD Number of shells: 4 Number of ECP primitives: 14 Number of ECP core electrons: 60 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry AU line 6152 file /usr/local/psi4/psi4conda-1.3.2-py36/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 4 entry C line 203 file /usr/local/psi4/psi4conda-1.3.2-py36/share/psi4/basis/def2-svp-jkfit.gbs atoms 3, 5-6 entry H line 23 file /usr/local/psi4/psi4conda-1.3.2-py36/share/psi4/basis/def2-svp-jkfit.gbs atoms 7 entry B line 143 file /usr/local/psi4/psi4conda-1.3.2-py36/share/psi4/basis/def2-svp-jkfit.gbs atoms 8-10 entry F line 383 file /usr/local/psi4/psi4conda-1.3.2-py36/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 188 188 0 0 0 0 ------------------------------------------------------- Total 188 188 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.213 GiB; user supplied 33.528 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]: 34332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.4769 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-SVPD AUX) Blend: DEF2-QZVPP-JKFIT + DEF2-SVP-JKFIT Number of shells: 219 Number of basis function: 757 Number of Cartesian functions: 971 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 6.9585947968E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -533.76224983830298 -5.33762e+02 0.00000e+00 @DF-RHF iter 1: -534.92537078528676 -1.16312e+00 3.29956e-03 DIIS @DF-RHF iter 2: -535.07126970073080 -1.45899e-01 2.00593e-03 DIIS @DF-RHF iter 3: -535.12143001877700 -5.01603e-02 2.43563e-04 DIIS @DF-RHF iter 4: -535.12482078747144 -3.39077e-03 9.53073e-05 DIIS @DF-RHF iter 5: -535.12545084809028 -6.30061e-04 4.55542e-05 DIIS @DF-RHF iter 6: -535.12565512500703 -2.04277e-04 2.00620e-05 DIIS @DF-RHF iter 7: -535.12569775610996 -4.26311e-05 7.19850e-06 DIIS @DF-RHF iter 8: -535.12570310093577 -5.34483e-06 2.07622e-06 DIIS @DF-RHF iter 9: -535.12570358418589 -4.83250e-07 7.24086e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -26.217960 2A -26.210102 3A -26.209565 4A -11.311803 5A -11.284682 6A -7.669369 7A -4.792267 8A -2.838898 9A -2.827952 10A -2.824271 11A -1.525738 12A -1.478841 13A -1.477863 14A -1.090409 15A -0.844332 16A -0.744484 17A -0.703597 18A -0.678928 19A -0.674138 20A -0.659148 21A -0.609721 22A -0.595574 23A -0.591945 24A -0.568669 25A -0.566199 26A -0.560152 27A -0.552836 28A -0.549924 29A -0.546304 30A -0.542276 31A -0.540040 32A -0.463800 33A -0.433826 Virtual: 34A -0.044082 35A 0.027413 36A 0.062032 37A 0.095519 38A 0.119334 39A 0.141737 40A 0.151686 41A 0.153862 42A 0.165600 43A 0.193660 44A 0.196847 45A 0.230638 46A 0.232028 47A 0.248975 48A 0.257897 49A 0.262249 50A 0.272324 51A 0.289907 52A 0.299167 53A 0.317869 54A 0.326993 55A 0.345540 56A 0.348314 57A 0.355528 58A 0.356793 59A 0.374768 60A 0.388492 61A 0.398255 62A 0.404598 63A 0.412995 64A 0.421550 65A 0.440627 66A 0.446122 67A 0.461115 68A 0.471683 69A 0.479170 70A 0.488480 71A 0.492429 72A 0.504674 73A 0.510567 74A 0.519077 75A 0.556928 76A 0.562866 77A 0.578197 78A 0.592505 79A 0.603141 80A 0.623314 81A 0.625694 82A 0.639668 83A 0.653500 84A 0.667905 85A 0.681628 86A 0.689479 87A 0.702525 88A 0.727639 89A 0.732074 90A 0.738983 91A 0.744290 92A 0.757874 93A 0.783081 94A 0.799335 95A 0.839140 96A 0.855782 97A 0.859203 98A 0.919185 99A 0.939686 100A 0.953085 101A 0.971185 102A 0.976166 103A 1.002498 104A 1.019066 105A 1.026704 106A 1.032024 107A 1.060409 108A 1.080599 109A 1.102206 110A 1.115197 111A 1.129577 112A 1.147921 113A 1.191127 114A 1.206650 115A 1.220386 116A 1.274208 117A 1.289282 118A 1.315207 119A 1.331845 120A 1.342381 121A 1.404169 122A 1.420936 123A 1.445668 124A 1.522537 125A 1.614932 126A 1.661740 127A 1.744332 128A 1.753488 129A 1.773388 130A 1.782856 131A 1.796098 132A 1.815316 133A 1.819902 134A 1.836773 135A 1.869134 136A 1.892467 137A 1.904936 138A 1.926363 139A 1.981083 140A 1.991211 141A 2.015250 142A 2.045581 143A 2.052940 144A 2.092374 145A 2.121350 146A 2.164789 147A 2.191452 148A 2.195046 149A 2.208443 150A 2.227530 151A 2.246980 152A 2.267037 153A 2.287361 154A 2.332890 155A 2.363629 156A 2.391859 157A 2.440031 158A 2.466665 159A 2.493401 160A 2.548536 161A 2.564689 162A 2.652156 163A 2.687203 164A 2.706697 165A 2.821892 166A 2.861737 167A 2.936003 168A 3.190456 169A 3.248509 170A 3.414371 171A 3.577209 172A 3.806711 173A 3.835281 174A 3.843092 175A 3.852042 176A 3.863323 177A 3.872082 178A 3.876510 179A 3.894215 180A 3.899395 181A 3.947909 182A 4.122778 183A 4.139906 184A 4.217746 185A 4.291141 186A 4.303169 187A 43.609928 188A 202.925559 Final Occupation by Irrep: A DOCC [ 33 ] @DF-RHF Final Energy: -535.12570358418589 => Energetics <= Nuclear Repulsion Energy = 382.3950241435954922 One-Electron Energy = -1556.6703750958736236 Two-Electron Energy = 639.1496473680922463 Total Energy = -535.1257035841858851 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: 112.8581 Y: 61.8968 Z: -31.9684 Electronic Dipole Moment: [e a0] X: -115.5631 Y: -64.8915 Z: 33.4431 Dipole Moment: [e a0] X: -2.7049 Y: -2.9947 Z: 1.4747 Total: 4.2965 Dipole Moment: [D] X: -6.8753 Y: -7.6119 Z: 3.7484 Total: 10.9206 *** tstop() called on node2 at Thu Jun 4 03:28:26 2020 Module time: user time = 18.25 seconds = 0.30 minutes system time = 0.33 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 18.25 seconds = 0.30 minutes system time = 0.33 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Psi4 stopped on: Thursday, 04 June 2020 03:28AM Psi4 wall time for execution: 0:00:02.90 *** Psi4 exiting successfully. Buy a developer a beer! Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: Failed to converge: