----------------------------------------------------------------------- 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: Wednesday, 12 May 2021 04:30AM Process ID: 74860 Host: lesc.ifi.unicamp.br PSIDATADIR: /home/sw/anaconda3/envs/p4env/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- molecule cf4_dimer { C 0.00000000 0.00000000 0.00000000 F 0.00000000 1.31819810 0.00000000 F -0.62140450 -0.43939940 1.07630420 F -0.62140450 -0.43939940 -1.07630420 F 1.24280900 -0.43939940 0.00000000 -- C 0.00000000 4.01000000 -0.00000000 F 0.00000000 2.69180190 -0.00000000 F -0.62140450 4.44939940 -1.07630420 F -0.62140450 4.44939940 1.07630420 F 1.24280900 4.44939940 0.00000000 } set basis aug-cc-pVDZ energy('sapt2+') -------------------------------------------------------------------------- SAPT does not make use of molecular symmetry, further calculations in C1 point group. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 6 entry C line 178 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs atoms 2-5, 7-10 entry F line 286 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: D1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.000000000000 2.005000000000 0.000000000000 12.000000000000 F -0.000000000000 0.686801900000 0.000000000000 18.998403162730 F 1.076304200000 2.444399400000 -0.621404500000 18.998403162730 F -1.076304200000 2.444399400000 -0.621404500000 18.998403162730 F -0.000000000000 2.444399400000 1.242809000000 18.998403162730 C 0.000000000000 -2.005000000000 0.000000000000 12.000000000000 F 0.000000000000 -0.686801900000 0.000000000000 18.998403162730 F -1.076304200000 -2.444399400000 -0.621404500000 18.998403162730 F 1.076304200000 -2.444399400000 -0.621404500000 18.998403162730 F 0.000000000000 -2.444399400000 1.242809000000 18.998403162730 Running in c1 symmetry. Rotational constants: A = 0.09575 B = 0.01908 C = 0.01908 [cm^-1] Rotational constants: A = 2870.38437 B = 571.99352 C = 571.99352 [MHz] Nuclear repulsion = 657.459817875578210 Charge = 0 Multiplicity = 1 Electrons = 84 Nalpha = 42 Nbeta = 42 ==> 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: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 90 Number of basis function: 230 Number of Cartesian functions: 250 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (AUG-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 6 entry C line 154 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 2-5, 7-10 entry F line 328 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 230 230 0 0 0 0 ------------------------------------------------------- Total 230 230 42 42 42 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]: 375 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVDZ AUX) Blend: AUG-CC-PVDZ-JKFIT Number of shells: 280 Number of basis function: 860 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 1.9676245996E-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: -870.98070911452919 -8.70981e+02 0.00000e+00 @DF-RHF iter 1: -870.85477038911790 1.25939e-01 3.61763e-03 DIIS @DF-RHF iter 2: -871.02407392646012 -1.69304e-01 2.28911e-03 DIIS @DF-RHF iter 3: -871.10660747645113 -8.25335e-02 2.38153e-04 DIIS @DF-RHF iter 4: -871.10856604999412 -1.95857e-03 9.62186e-05 DIIS @DF-RHF iter 5: -871.10878962042420 -2.23570e-04 2.52723e-05 DIIS @DF-RHF iter 6: -871.10881046080567 -2.08404e-05 6.45426e-06 DIIS @DF-RHF iter 7: -871.10881173487678 -1.27407e-06 7.91153e-07 DIIS @DF-RHF iter 8: -871.10881176028806 -2.54113e-08 1.59978e-07 DIIS @DF-RHF iter 9: -871.10881176101816 -7.30097e-10 1.84598e-08 DIIS @DF-RHF iter 10: -871.10881176102862 -1.04592e-11 2.21358e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -26.381812 2A -26.381812 3A -26.381811 4A -26.381811 5A -26.381781 6A -26.381781 7A -26.369858 8A -26.369840 9A -11.595795 10A -11.595791 11A -1.860258 12A -1.800730 13A -1.757172 14A -1.680394 15A -1.680394 16A -1.680373 17A -1.680373 18A -1.640460 19A -1.132873 20A -0.985114 21A -0.948085 22A -0.903654 23A -0.903654 24A -0.883176 25A -0.883176 26A -0.810790 27A -0.801403 28A -0.801403 29A -0.752820 30A -0.752820 31A -0.740692 32A -0.729505 33A -0.729505 34A -0.700272 35A -0.700272 36A -0.692331 37A -0.692331 38A -0.678547 39A -0.678537 40A -0.648941 41A -0.648941 42A -0.557224 Virtual: 43A 0.071097 44A 0.080551 45A 0.080986 46A 0.080986 47A 0.103587 48A 0.110282 49A 0.110282 50A 0.156535 51A 0.228394 52A 0.228394 53A 0.233189 54A 0.233189 55A 0.236055 56A 0.236055 57A 0.258052 58A 0.304497 59A 0.316995 60A 0.316995 61A 0.331495 62A 0.331495 63A 0.334508 64A 0.335465 65A 0.341723 66A 0.353993 67A 0.355109 68A 0.355109 69A 0.374255 70A 0.383897 71A 0.383897 72A 0.396154 73A 0.402031 74A 0.425460 75A 0.425460 76A 0.428436 77A 0.428436 78A 0.440057 79A 0.462953 80A 0.496756 81A 0.496756 82A 0.498328 83A 0.498328 84A 0.502925 85A 0.527908 86A 0.527908 87A 0.552227 88A 0.582206 89A 0.599912 90A 0.667089 91A 0.667089 92A 0.678531 93A 0.718146 94A 0.738406 95A 0.738406 96A 0.787950 97A 0.787950 98A 0.793610 99A 0.849646 100A 0.849646 101A 0.930254 102A 0.930254 103A 0.955551 104A 0.955551 105A 1.011964 106A 1.015497 107A 1.170061 108A 1.170061 109A 1.259680 110A 1.259680 111A 1.295049 112A 1.316455 113A 1.316455 114A 1.375579 115A 1.418652 116A 1.418738 117A 1.468596 118A 1.468596 119A 1.482127 120A 1.482127 121A 1.482424 122A 1.482424 123A 1.499590 124A 1.499590 125A 1.505629 126A 1.523286 127A 1.523286 128A 1.546901 129A 1.563739 130A 1.576405 131A 1.584364 132A 1.584364 133A 1.591989 134A 1.623313 135A 1.629943 136A 1.629943 137A 1.652190 138A 1.652190 139A 1.701084 140A 1.701084 141A 1.705343 142A 1.705343 143A 1.784680 144A 1.842893 145A 1.869602 146A 1.869602 147A 1.887978 148A 1.887978 149A 1.892366 150A 1.940229 151A 1.955237 152A 1.955237 153A 1.993593 154A 1.993593 155A 2.068516 156A 2.068516 157A 2.079344 158A 2.079581 159A 2.093954 160A 2.093954 161A 2.235831 162A 2.369650 163A 2.394360 164A 2.394360 165A 2.402385 166A 2.410810 167A 2.410810 168A 2.582304 169A 2.600292 170A 2.600292 171A 2.626216 172A 2.651058 173A 2.651058 174A 2.682122 175A 2.682122 176A 2.703064 177A 2.703064 178A 2.788596 179A 2.801209 180A 2.868604 181A 2.868604 182A 3.057732 183A 3.455949 184A 3.455949 185A 3.508239 186A 3.508239 187A 3.536186 188A 3.770960 189A 3.922334 190A 4.837634 191A 4.837634 192A 4.857481 193A 4.857481 194A 4.872848 195A 4.873001 196A 4.880353 197A 4.880353 198A 4.900443 199A 4.911180 200A 4.917942 201A 4.917942 202A 4.932970 203A 4.932970 204A 4.963770 205A 4.963770 206A 4.967223 207A 4.967223 208A 4.971521 209A 4.972472 210A 4.972472 211A 4.984952 212A 4.984952 213A 4.988231 214A 5.025596 215A 5.035465 216A 5.080967 217A 5.080967 218A 5.144861 219A 5.148919 220A 5.228144 221A 5.228144 222A 5.289825 223A 5.289825 224A 5.290792 225A 5.290792 226A 5.357698 227A 5.501499 228A 5.501499 229A 5.672336 230A 5.822971 Final Occupation by Irrep: A DOCC [ 42 ] @DF-RHF Final Energy: -871.10881176102862 => Energetics <= Nuclear Repulsion Energy = 657.4598178755782101 One-Electron Energy = -2523.6206322126399755 Two-Electron Energy = 995.0520025760331464 Total Energy = -871.1088117610286190 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: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: 0.0000 Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: -0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on lesc.ifi.unicamp.br at Wed May 12 04:31:20 2021 Module time: user time = 32.34 seconds = 0.54 minutes system time = 0.60 seconds = 0.01 minutes total time = 37 seconds = 0.62 minutes Total time: user time = 32.34 seconds = 0.54 minutes system time = 0.60 seconds = 0.01 minutes total time = 37 seconds = 0.62 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 6 entry C line 178 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs atoms 2-5, 7-10 entry F line 286 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.000000000000 2.005000000000 0.000000000000 12.000000000000 F -0.000000000000 0.686801900000 0.000000000000 18.998403162730 F 1.076304200000 2.444399400000 -0.621404500000 18.998403162730 F -1.076304200000 2.444399400000 -0.621404500000 18.998403162730 F -0.000000000000 2.444399400000 1.242809000000 18.998403162730 Gh(C) 0.000000000000 -2.005000000000 0.000000000000 12.000000000000 Gh(F) 0.000000000000 -0.686801900000 0.000000000000 18.998403162730 Gh(F) -1.076304200000 -2.444399400000 -0.621404500000 18.998403162730 Gh(F) 1.076304200000 -2.444399400000 -0.621404500000 18.998403162730 Gh(F) 0.000000000000 -2.444399400000 1.242809000000 18.998403162730 Running in c1 symmetry. Rotational constants: A = 0.09575 B = 0.01908 C = 0.01908 [cm^-1] Rotational constants: A = 2870.38437 B = 571.99352 C = 571.99352 [MHz] Nuclear repulsion = 206.184719000834633 Charge = 0 Multiplicity = 1 Electrons = 42 Nalpha = 21 Nbeta = 21 ==> 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: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 90 Number of basis function: 230 Number of Cartesian functions: 250 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (AUG-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 6 entry C line 154 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 2-5, 7-10 entry F line 328 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 230 230 0 0 0 0 ------------------------------------------------------- Total 230 230 21 21 21 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]: 375 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVDZ AUX) Blend: AUG-CC-PVDZ-JKFIT Number of shells: 280 Number of basis function: 860 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 1.9676245996E-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: -435.18537344736922 -4.35185e+02 0.00000e+00 @DF-RHF iter 1: -435.55978354893375 -3.74410e-01 2.62536e-03 DIIS @DF-RHF iter 2: -435.65307528609810 -9.32917e-02 1.61238e-03 DIIS @DF-RHF iter 3: -435.69458992740851 -4.15146e-02 1.51607e-04 DIIS @DF-RHF iter 4: -435.69560768061592 -1.01775e-03 4.13761e-05 DIIS @DF-RHF iter 5: -435.69567325450623 -6.55739e-05 9.54578e-06 DIIS @DF-RHF iter 6: -435.69567747664081 -4.22213e-06 7.74484e-07 DIIS @DF-RHF iter 7: -435.69567750121325 -2.45724e-08 1.04000e-07 DIIS @DF-RHF iter 8: -435.69567750158762 -3.74371e-10 2.91616e-08 DIIS @DF-RHF iter 9: -435.69567750160343 -1.58025e-11 9.45285e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -26.389592 2A -26.389592 3A -26.389586 4A -26.389547 5A -11.623140 6A -1.814416 7A -1.687603 8A -1.687603 9A -1.687589 10A -1.017687 11A -0.894645 12A -0.894612 13A -0.894612 14A -0.766687 15A -0.766687 16A -0.713417 17A -0.713352 18A -0.713352 19A -0.685135 20A -0.685114 21A -0.685114 Virtual: 22A 0.048707 23A 0.075092 24A 0.075092 25A 0.075640 26A 0.100827 27A 0.104206 28A 0.104206 29A 0.142924 30A 0.211791 31A 0.212286 32A 0.212286 33A 0.223458 34A 0.223458 35A 0.231800 36A 0.231800 37A 0.254611 38A 0.261621 39A 0.261621 40A 0.293019 41A 0.308225 42A 0.308225 43A 0.312414 44A 0.326431 45A 0.338321 46A 0.344791 47A 0.344791 48A 0.348882 49A 0.381924 50A 0.381924 51A 0.387032 52A 0.390813 53A 0.413779 54A 0.413779 55A 0.426529 56A 0.426529 57A 0.446754 58A 0.487457 59A 0.487457 60A 0.499619 61A 0.516681 62A 0.519010 63A 0.519010 64A 0.563950 65A 0.600568 66A 0.640590 67A 0.640590 68A 0.668441 69A 0.692086 70A 0.692086 71A 0.692799 72A 0.712699 73A 0.712699 74A 0.761409 75A 0.791884 76A 0.791884 77A 0.854066 78A 0.854066 79A 0.893019 80A 0.939848 81A 0.939848 82A 1.040841 83A 1.050364 84A 1.050364 85A 1.087764 86A 1.119638 87A 1.159461 88A 1.159461 89A 1.171374 90A 1.237125 91A 1.237125 92A 1.313578 93A 1.313578 94A 1.320370 95A 1.414048 96A 1.414048 97A 1.414752 98A 1.432716 99A 1.441255 100A 1.441255 101A 1.493276 102A 1.493276 103A 1.510103 104A 1.510103 105A 1.530266 106A 1.566224 107A 1.568949 108A 1.568949 109A 1.571139 110A 1.604557 111A 1.621081 112A 1.621081 113A 1.676999 114A 1.676999 115A 1.686171 116A 1.686171 117A 1.708018 118A 1.708018 119A 1.734599 120A 1.734770 121A 1.783628 122A 1.783628 123A 1.815472 124A 1.829349 125A 1.829349 126A 1.875078 127A 1.908920 128A 1.908920 129A 1.922781 130A 1.944573 131A 1.944573 132A 2.001633 133A 2.008199 134A 2.008199 135A 2.073598 136A 2.081366 137A 2.081366 138A 2.102604 139A 2.151361 140A 2.151361 141A 2.267454 142A 2.397005 143A 2.406681 144A 2.406681 145A 2.463958 146A 2.463958 147A 2.507587 148A 2.642514 149A 2.642514 150A 2.648021 151A 2.672187 152A 2.672187 153A 2.702916 154A 2.786265 155A 2.786265 156A 2.977574 157A 3.078863 158A 3.078863 159A 3.083339 160A 3.386083 161A 3.398101 162A 3.398101 163A 3.527843 164A 3.527843 165A 3.756515 166A 4.138552 167A 4.233438 168A 4.233438 169A 4.605902 170A 4.866721 171A 4.866721 172A 4.866924 173A 4.891651 174A 4.891651 175A 4.898567 176A 4.950594 177A 4.950594 178A 4.963897 179A 4.963897 180A 4.982302 181A 5.027058 182A 5.027058 183A 5.046733 184A 5.140760 185A 5.170577 186A 5.256256 187A 5.256256 188A 5.405982 189A 5.405982 190A 5.555079 191A 5.555079 192A 5.718649 193A 6.749347 194A 6.749347 195A 6.749690 196A 6.770694 197A 6.770694 198A 6.816200 199A 6.821392 200A 6.821392 201A 6.839818 202A 6.860720 203A 6.863146 204A 6.868119 205A 6.868119 206A 6.871135 207A 6.871135 208A 7.013240 209A 7.018247 210A 7.018247 211A 7.125062 212A 7.125062 213A 7.461833 214A 7.566572 215A 7.597933 216A 7.597933 217A 7.644547 218A 7.644547 219A 7.781730 220A 7.792424 221A 7.792424 222A 8.128084 223A 8.252605 224A 8.252605 225A 8.572879 226A 18.770823 227A 42.977033 228A 42.977033 229A 42.991092 230A 43.037078 Final Occupation by Irrep: A DOCC [ 21 ] @DF-RHF Final Energy: -435.69567750160343 => Energetics <= Nuclear Repulsion Energy = 206.1847190008346331 One-Electron Energy = -1016.7826311972203257 Two-Electron Energy = 374.9022346947822371 Total Energy = -435.6956775016034271 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: -0.0000 Y: 159.1338 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: -159.1331 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0008 Z: 0.0000 Total: 0.0008 Dipole Moment: [D] X: 0.0000 Y: 0.0019 Z: 0.0000 Total: 0.0019 *** tstop() called on lesc.ifi.unicamp.br at Wed May 12 04:31:40 2021 Module time: user time = 18.43 seconds = 0.31 minutes system time = 0.22 seconds = 0.00 minutes total time = 20 seconds = 0.33 minutes Total time: user time = 50.77 seconds = 0.85 minutes system time = 0.82 seconds = 0.01 minutes total time = 57 seconds = 0.95 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 6 entry C line 178 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs atoms 2-5, 7-10 entry F line 286 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -0.000000000000 2.005000000000 0.000000000000 12.000000000000 Gh(F) -0.000000000000 0.686801900000 0.000000000000 18.998403162730 Gh(F) 1.076304200000 2.444399400000 -0.621404500000 18.998403162730 Gh(F) -1.076304200000 2.444399400000 -0.621404500000 18.998403162730 Gh(F) -0.000000000000 2.444399400000 1.242809000000 18.998403162730 C 0.000000000000 -2.005000000000 0.000000000000 12.000000000000 F 0.000000000000 -0.686801900000 0.000000000000 18.998403162730 F -1.076304200000 -2.444399400000 -0.621404500000 18.998403162730 F 1.076304200000 -2.444399400000 -0.621404500000 18.998403162730 F 0.000000000000 -2.444399400000 1.242809000000 18.998403162730 Running in c1 symmetry. Rotational constants: A = 0.09575 B = 0.01908 C = 0.01908 [cm^-1] Rotational constants: A = 2870.38437 B = 571.99352 C = 571.99352 [MHz] Nuclear repulsion = 206.184719000834633 Charge = 0 Multiplicity = 1 Electrons = 42 Nalpha = 21 Nbeta = 21 ==> 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: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 90 Number of basis function: 230 Number of Cartesian functions: 250 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (AUG-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 6 entry C line 154 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 2-5, 7-10 entry F line 328 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 230 230 0 0 0 0 ------------------------------------------------------- Total 230 230 21 21 21 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]: 375 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVDZ AUX) Blend: AUG-CC-PVDZ-JKFIT Number of shells: 280 Number of basis function: 860 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 1.9676245996E-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: -435.18537344699899 -4.35185e+02 0.00000e+00 @DF-RHF iter 1: -435.55978354854926 -3.74410e-01 2.62536e-03 DIIS @DF-RHF iter 2: -435.65307528571361 -9.32917e-02 1.61238e-03 DIIS @DF-RHF iter 3: -435.69458992702329 -4.15146e-02 1.51607e-04 DIIS @DF-RHF iter 4: -435.69560768023149 -1.01775e-03 4.13761e-05 DIIS @DF-RHF iter 5: -435.69567325412117 -6.55739e-05 9.54578e-06 DIIS @DF-RHF iter 6: -435.69567747625700 -4.22214e-06 7.74484e-07 DIIS @DF-RHF iter 7: -435.69567750082888 -2.45719e-08 1.04000e-07 DIIS @DF-RHF iter 8: -435.69567750120285 -3.73973e-10 2.91616e-08 DIIS @DF-RHF iter 9: -435.69567750121922 -1.63709e-11 9.45285e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -26.389592 2A -26.389592 3A -26.389586 4A -26.389547 5A -11.623140 6A -1.814416 7A -1.687603 8A -1.687603 9A -1.687589 10A -1.017687 11A -0.894645 12A -0.894612 13A -0.894612 14A -0.766687 15A -0.766687 16A -0.713417 17A -0.713352 18A -0.713352 19A -0.685135 20A -0.685114 21A -0.685114 Virtual: 22A 0.048707 23A 0.075092 24A 0.075092 25A 0.075640 26A 0.100827 27A 0.104206 28A 0.104206 29A 0.142924 30A 0.211791 31A 0.212286 32A 0.212286 33A 0.223458 34A 0.223458 35A 0.231800 36A 0.231800 37A 0.254611 38A 0.261621 39A 0.261621 40A 0.293019 41A 0.308225 42A 0.308225 43A 0.312414 44A 0.326431 45A 0.338321 46A 0.344791 47A 0.344791 48A 0.348882 49A 0.381924 50A 0.381924 51A 0.387032 52A 0.390813 53A 0.413779 54A 0.413779 55A 0.426529 56A 0.426529 57A 0.446754 58A 0.487457 59A 0.487457 60A 0.499619 61A 0.516681 62A 0.519010 63A 0.519010 64A 0.563950 65A 0.600568 66A 0.640590 67A 0.640590 68A 0.668441 69A 0.692086 70A 0.692086 71A 0.692799 72A 0.712699 73A 0.712699 74A 0.761409 75A 0.791884 76A 0.791884 77A 0.854066 78A 0.854066 79A 0.893019 80A 0.939848 81A 0.939848 82A 1.040841 83A 1.050364 84A 1.050364 85A 1.087764 86A 1.119638 87A 1.159461 88A 1.159461 89A 1.171374 90A 1.237125 91A 1.237125 92A 1.313578 93A 1.313578 94A 1.320370 95A 1.414048 96A 1.414048 97A 1.414752 98A 1.432716 99A 1.441255 100A 1.441255 101A 1.493276 102A 1.493276 103A 1.510103 104A 1.510103 105A 1.530266 106A 1.566224 107A 1.568949 108A 1.568949 109A 1.571139 110A 1.604557 111A 1.621081 112A 1.621081 113A 1.676999 114A 1.676999 115A 1.686171 116A 1.686171 117A 1.708018 118A 1.708018 119A 1.734599 120A 1.734770 121A 1.783628 122A 1.783628 123A 1.815472 124A 1.829349 125A 1.829349 126A 1.875078 127A 1.908920 128A 1.908920 129A 1.922781 130A 1.944573 131A 1.944573 132A 2.001633 133A 2.008199 134A 2.008199 135A 2.073598 136A 2.081366 137A 2.081366 138A 2.102604 139A 2.151361 140A 2.151361 141A 2.267454 142A 2.397005 143A 2.406681 144A 2.406681 145A 2.463958 146A 2.463958 147A 2.507587 148A 2.642514 149A 2.642514 150A 2.648021 151A 2.672187 152A 2.672187 153A 2.702916 154A 2.786265 155A 2.786265 156A 2.977574 157A 3.078863 158A 3.078863 159A 3.083339 160A 3.386083 161A 3.398101 162A 3.398101 163A 3.527843 164A 3.527843 165A 3.756515 166A 4.138552 167A 4.233438 168A 4.233438 169A 4.605902 170A 4.866721 171A 4.866721 172A 4.866924 173A 4.891651 174A 4.891651 175A 4.898567 176A 4.950594 177A 4.950594 178A 4.963897 179A 4.963897 180A 4.982302 181A 5.027058 182A 5.027058 183A 5.046733 184A 5.140760 185A 5.170577 186A 5.256256 187A 5.256256 188A 5.405982 189A 5.405982 190A 5.555079 191A 5.555079 192A 5.718649 193A 6.749347 194A 6.749347 195A 6.749690 196A 6.770694 197A 6.770694 198A 6.816200 199A 6.821392 200A 6.821392 201A 6.839818 202A 6.860720 203A 6.863146 204A 6.868119 205A 6.868119 206A 6.871135 207A 6.871135 208A 7.013240 209A 7.018247 210A 7.018247 211A 7.125062 212A 7.125062 213A 7.461833 214A 7.566572 215A 7.597933 216A 7.597933 217A 7.644547 218A 7.644547 219A 7.781730 220A 7.792424 221A 7.792424 222A 8.128084 223A 8.252605 224A 8.252605 225A 8.572879 226A 18.770823 227A 42.977033 228A 42.977033 229A 42.991092 230A 43.037078 Final Occupation by Irrep: A DOCC [ 21 ] @DF-RHF Final Energy: -435.69567750121922 => Energetics <= Nuclear Repulsion Energy = 206.1847190008346331 One-Electron Energy = -1016.7826311971939504 Two-Electron Energy = 374.9022346951400664 Total Energy = -435.6956775012192224 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: 0.0000 Y: -159.1338 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0000 Y: 159.1331 Z: 0.0000 Dipole Moment: [e a0] X: -0.0000 Y: -0.0008 Z: 0.0000 Total: 0.0008 Dipole Moment: [D] X: -0.0000 Y: -0.0019 Z: 0.0000 Total: 0.0019 *** tstop() called on lesc.ifi.unicamp.br at Wed May 12 04:32:03 2021 Module time: user time = 20.48 seconds = 0.34 minutes system time = 0.21 seconds = 0.00 minutes total time = 23 seconds = 0.38 minutes Total time: user time = 71.26 seconds = 1.19 minutes system time = 1.03 seconds = 0.02 minutes total time = 80 seconds = 1.33 minutes Constructing Basis Sets for SAPT... => Loading Basis Set <= Name: (AUG-CC-PVDZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 6 entry C line 112 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/aug-cc-pvdz-ri.gbs atoms 2-5, 7-10 entry F line 250 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/aug-cc-pvdz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT2+ // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< exec(content) File "", line 33, in File "/home/sw/anaconda3/envs/p4env/lib//python3.7/site-packages/psi4/driver/driver.py", line 556, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) File "/home/sw/anaconda3/envs/p4env/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 3404, in run_sapt e_sapt = core.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn) RuntimeError: Fatal Error: Not enough memory Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1557940846948/work/psi4/src/psi4/libsapt_solver/sapt2p.cc on line: 189 The most recent 5 function calls were: Printing out the relevant lines from the Psithon --> Python processed input file: F -0.62140450 4.44939940 1.07630420 F 1.24280900 4.44939940 0.00000000 ""","cf4_dimer") core.IO.set_default_namespace("cf4_dimer") core.set_global_option("BASIS", "aug-cc-pVDZ") --> energy('sapt2+') Psi4 stopped on: Wednesday, 12 May 2021 04:32AM Psi4 wall time for execution: 0:01:21.69 *** Psi4 encountered an error. 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