----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.1rc1 Git: Rev {HEAD} 6db9b1f 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, submitted. ----------------------------------------------------------------------- Psi4 started on: Monday, 29 March 2021 08:31AM Process ID: 121 PSIDATADIR: /home/lyhu/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- memory 20 GB molecule dimer { 1 1 Na 3.55507100 9.74889100 12.49176200 -- -4 1 Si 3.48578100 6.60211800 13.81562200 S 2.07667300 7.56341700 12.44597000 S 4.39445500 8.14220400 14.79926900 S 4.93265100 5.48271900 12.60076600 S 1.90492800 5.40855500 14.87579700 } set { scf_type DF freeze_core True basis jun-cc-pVDZ } energy('sapt0') -------------------------------------------------------------------------- Memory set to 18.626 GiB by Python driver. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: JUN-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry NA line 327 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 2 entry SI line 519 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 3-6 entry S line 647 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 19073 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -3, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- NA 0.173791782804 2.708608746107 -1.057039992018 22.989769280870 SI 0.104501782804 -0.438164253893 0.266820007982 27.976926532460 S -1.304606217196 0.523134746107 -1.102831992018 31.972070999000 S 1.013175782804 1.101921746107 1.250467007982 31.972070999000 S 1.551371782804 -1.557563253893 -0.948035992018 31.972070999000 S -1.476351217196 -1.631727253893 1.326995007982 31.972070999000 Running in c1 symmetry. Rotational constants: A = 0.04110 B = 0.02881 C = 0.02609 [cm^-1] Rotational constants: A = 1232.10947 B = 863.56033 C = 782.16276 [MHz] Nuclear repulsion = 580.053983626198374 Charge = -3 Multiplicity = 1 Electrons = 92 Nalpha = 46 Nbeta = 46 ==> 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: JUN-CC-PVDZ Blend: JUN-CC-PVDZ Number of shells: 60 Number of basis function: 132 Number of Cartesian functions: 138 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry NA line 502 file /home/lyhu/psi4conda/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2 entry SI line 505 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 3-6 entry S line 665 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 132 132 0 0 0 0 ------------------------------------------------------- Total 132 132 46 46 46 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 14305 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (JUN-CC-PVDZ AUX) Blend: DEF2-QZVPP-JKFIT + JUN-CC-PVDZ-JKFIT Number of shells: 229 Number of basis function: 717 Number of Cartesian functions: 837 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.1240634552E-04. 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 0: -2082.67296193023094 -2.08267e+03 2.27967e-02 @DF-RHF iter 1: -2032.40377371011505 5.02692e+01 1.67274e-02 @DF-RHF iter 2: -2036.53068814326230 -4.12691e+00 1.78509e-02 DIIS @DF-RHF iter 3: -2040.26131979892989 -3.73063e+00 5.68076e-03 DIIS @DF-RHF iter 4: -2040.67571175345302 -4.14392e-01 2.45208e-03 DIIS @DF-RHF iter 5: -2040.73201486592734 -5.63031e-02 2.41337e-03 DIIS @DF-RHF iter 6: -2040.82785900892873 -9.58441e-02 8.42563e-04 DIIS @DF-RHF iter 7: -2040.83354946959435 -5.69046e-03 6.73975e-04 DIIS @DF-RHF iter 8: -2040.84088549864714 -7.33603e-03 2.57712e-04 DIIS @DF-RHF iter 9: -2040.84235947750767 -1.47398e-03 7.52750e-05 DIIS @DF-RHF iter 10: -2040.84258150931419 -2.22032e-04 7.00824e-05 DIIS @DF-RHF iter 11: -2040.84280533156107 -2.23822e-04 5.36643e-05 DIIS @DF-RHF iter 12: -2040.84294081375037 -1.35482e-04 3.72257e-05 DIIS @DF-RHF iter 13: -2040.84311804115214 -1.77227e-04 1.76976e-05 DIIS @DF-RHF iter 14: -2040.84318305374609 -6.50126e-05 1.47803e-05 DIIS @DF-RHF iter 15: -2040.84326587852479 -8.28248e-05 8.49078e-06 DIIS @DF-RHF iter 16: -2040.84331099411156 -4.51156e-05 5.98329e-06 DIIS @DF-RHF iter 17: -2040.84332431833309 -1.33242e-05 4.53410e-06 DIIS @DF-RHF iter 18: -2040.84333168916760 -7.37083e-06 3.16008e-06 DIIS @DF-RHF iter 19: -2040.84333629265802 -4.60349e-06 2.71547e-06 DIIS @DF-RHF iter 20: -2040.84333743387401 -1.14122e-06 1.76031e-06 DIIS @DF-RHF iter 21: -2040.84333859069716 -1.15682e-06 9.83455e-07 DIIS @DF-RHF iter 22: -2040.84333879238648 -2.01689e-07 7.44483e-07 DIIS @DF-RHF iter 23: -2040.84333894045062 -1.48064e-07 7.21921e-07 DIIS @DF-RHF iter 24: -2040.84333905711924 -1.16669e-07 4.96558e-07 DIIS @DF-RHF iter 25: -2040.84333915503362 -9.79144e-08 4.48891e-07 DIIS @DF-RHF iter 26: -2040.84333923413396 -7.91003e-08 2.51631e-07 DIIS @DF-RHF iter 27: -2040.84333926502040 -3.08864e-08 1.65887e-07 DIIS @DF-RHF iter 28: -2040.84333927367538 -8.65498e-09 1.30046e-07 DIIS @DF-RHF iter 29: -2040.84333927781609 -4.14070e-09 6.94694e-08 DIIS @DF-RHF iter 30: -2040.84333927862554 -8.09450e-10 4.41973e-08 DIIS @DF-RHF iter 31: -2040.84333927896478 -3.39242e-10 2.92888e-08 DIIS @DF-RHF iter 32: -2040.84333927928037 -3.15595e-10 2.09093e-08 DIIS @DF-RHF iter 33: -2040.84333927955026 -2.69893e-10 1.35234e-08 DIIS @DF-RHF iter 34: -2040.84333927961302 -6.27551e-11 9.91496e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -91.645877 2A -91.630273 3A -91.569517 4A -91.558998 5A -68.529825 6A -40.220083 7A -8.643909 8A -8.631763 9A -8.569198 10A -8.563966 11A -6.325043 12A -6.323789 13A -6.321956 14A -6.312783 15A -6.311752 16A -6.310327 17A -6.250635 18A -6.249467 19A -6.248424 20A -6.246151 21A -6.243979 22A -6.243570 23A -5.863313 24A -3.970063 25A -3.969683 26A -3.968864 27A -2.540566 28A -1.263485 29A -1.262910 30A -1.261924 31A -0.628218 32A -0.560324 33A -0.551892 34A -0.518587 35A -0.254129 36A -0.132246 37A -0.122817 38A -0.111564 39A -0.063581 40A -0.045676 41A -0.022331 42A -0.014906 43A -0.004780 44A 0.022828 45A 0.029404 46A 0.115643 Virtual: 47A 0.171584 48A 0.177514 49A 0.177721 50A 0.203089 51A 0.247052 52A 0.278599 53A 0.282299 54A 0.304136 55A 0.313247 56A 0.325353 57A 0.326248 58A 0.354210 59A 0.378711 60A 0.396714 61A 0.403839 62A 0.407293 63A 0.419231 64A 0.426269 65A 0.429291 66A 0.437389 67A 0.437575 68A 0.441872 69A 0.453246 70A 0.461895 71A 0.466040 72A 0.474818 73A 0.487582 74A 0.507528 75A 0.520200 76A 0.541143 77A 0.549158 78A 0.558689 79A 0.562205 80A 0.564133 81A 0.586990 82A 0.600920 83A 0.622905 84A 0.629459 85A 0.660590 86A 0.689001 87A 0.724552 88A 0.826455 89A 0.829842 90A 0.849705 91A 0.866021 92A 0.902623 93A 1.002627 94A 1.060417 95A 1.064203 96A 1.106929 97A 1.121964 98A 1.143622 99A 1.153028 100A 1.160365 101A 1.165921 102A 1.170520 103A 1.187446 104A 1.189938 105A 1.196784 106A 1.202657 107A 1.214714 108A 1.223764 109A 1.231137 110A 1.233817 111A 1.243465 112A 1.250862 113A 1.264918 114A 1.294140 115A 1.330580 116A 1.349877 117A 1.363035 118A 1.374540 119A 1.393614 120A 1.405647 121A 1.418620 122A 1.431881 123A 1.465018 124A 1.470160 125A 1.485104 126A 1.536466 127A 1.564226 128A 1.593373 129A 1.732128 130A 1.757118 131A 1.810108 132A 1.854017 Final Occupation by Irrep: A DOCC [ 46 ] Energy converged. @DF-RHF Final Energy: -2040.84333927961302 => Energetics <= Nuclear Repulsion Energy = 580.0539836261983737 One-Electron Energy = -4017.9641179888085389 Two-Electron Energy = 1397.0667950829972597 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -2040.8433392796130192 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: -0.1660 Y: -2.5839 Z: 1.0083 Electronic Dipole Moment: (a.u.) X: -0.9491 Y: -10.3230 Z: 4.9059 Dipole Moment: (a.u.) X: -1.1150 Y: -12.9069 Z: 5.9141 Total: 14.2411 Dipole Moment: (Debye) X: -2.8341 Y: -32.8060 Z: 15.0322 Total: 36.1972 *** tstop() called on DESKTOP-ZQ at Mon Mar 29 08:31:38 2021 Module time: user time = 7.12 seconds = 0.12 minutes system time = 1.00 seconds = 0.02 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 7.12 seconds = 0.12 minutes system time = 1.00 seconds = 0.02 minutes total time = 8 seconds = 0.13 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: JUN-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry NA line 327 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 2 entry SI line 519 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 3-6 entry S line 647 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF 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 ------------ ----------------- ----------------- ----------------- ----------------- NA 0.173791782804 2.708608746107 -1.057039992018 22.989769280870 SI(Gh) 0.104501782804 -0.438164253893 0.266820007982 27.976926532460 S(Gh) -1.304606217196 0.523134746107 -1.102831992018 31.972070999000 S(Gh) 1.013175782804 1.101921746107 1.250467007982 31.972070999000 S(Gh) 1.551371782804 -1.557563253893 -0.948035992018 31.972070999000 S(Gh) -1.476351217196 -1.631727253893 1.326995007982 31.972070999000 Running in c1 symmetry. Rotational constants: A = 0.04110 B = 0.02881 C = 0.02609 [cm^-1] Rotational constants: A = 1232.10947 B = 863.56033 C = 782.16276 [MHz] Nuclear repulsion = 0.000000000000000 Charge = 1 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> 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: JUN-CC-PVDZ Blend: JUN-CC-PVDZ Number of shells: 60 Number of basis function: 132 Number of Cartesian functions: 138 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry NA line 502 file /home/lyhu/psi4conda/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2 entry SI line 505 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 3-6 entry S line 665 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 132 132 0 0 0 0 ------------------------------------------------------- Total 132 132 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 14305 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (JUN-CC-PVDZ AUX) Blend: DEF2-QZVPP-JKFIT + JUN-CC-PVDZ-JKFIT Number of shells: 229 Number of basis function: 717 Number of Cartesian functions: 837 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.1240634552E-04. 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 0: -152.54533602876825 -1.52545e+02 2.09575e-03 @DF-RHF iter 1: -161.65268448834141 -9.10735e+00 1.43645e-03 @DF-RHF iter 2: -161.67096384527898 -1.82794e-02 1.26629e-04 DIIS @DF-RHF iter 3: -161.67111346533349 -1.49620e-04 4.90660e-06 DIIS @DF-RHF iter 4: -161.67111370134421 -2.36011e-07 4.87981e-07 DIIS @DF-RHF iter 5: -161.67111370423137 -2.88716e-09 4.08793e-08 DIIS @DF-RHF iter 6: -161.67111370425113 -1.97531e-11 1.75573e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -40.766511 2A -3.076855 3A -1.799762 4A -1.799694 5A -1.799650 Virtual: 6A -0.181857 7A -0.109365 8A -0.109347 9A -0.109335 10A -0.069834 11A -0.050155 12A -0.050129 13A -0.050099 14A -0.046760 15A -0.046354 16A -0.045428 17A -0.025480 18A -0.018616 19A -0.010327 20A -0.008058 21A 0.002114 22A 0.003930 23A 0.017107 24A 0.020784 25A 0.023771 26A 0.025204 27A 0.038689 28A 0.040065 29A 0.050182 30A 0.058611 31A 0.062829 32A 0.076091 33A 0.083098 34A 0.087277 35A 0.094029 36A 0.103946 37A 0.119124 38A 0.124985 39A 0.135884 40A 0.154254 41A 0.168948 42A 0.178961 43A 0.199276 44A 0.226527 45A 0.227653 46A 0.259401 47A 0.274588 48A 0.305769 49A 0.320609 50A 0.325381 51A 0.351057 52A 0.363102 53A 0.368138 54A 0.384182 55A 0.411239 56A 0.419135 57A 0.431551 58A 0.448709 59A 0.471021 60A 0.515044 61A 0.531661 62A 0.561134 63A 0.871522 64A 0.897609 65A 0.935902 66A 0.955896 67A 0.964243 68A 0.997020 69A 1.080248 70A 1.088331 71A 1.112393 72A 1.280998 73A 1.320411 74A 1.342141 75A 1.424453 76A 1.494405 77A 1.507880 78A 1.531136 79A 1.539319 80A 1.544233 81A 1.551623 82A 1.555939 83A 1.562356 84A 1.566080 85A 1.578296 86A 1.582322 87A 1.612073 88A 1.630822 89A 1.635089 90A 1.647672 91A 1.670876 92A 1.690850 93A 1.702522 94A 1.722428 95A 1.740180 96A 1.748393 97A 1.793769 98A 1.807202 99A 1.821758 100A 1.827773 101A 1.857317 102A 1.896802 103A 1.931388 104A 1.975719 105A 2.096527 106A 2.135967 107A 2.182668 108A 4.372004 109A 6.447206 110A 6.474065 111A 6.526534 112A 6.547038 113A 13.820521 114A 13.847009 115A 13.948857 116A 20.114818 117A 20.177033 118A 20.184991 119A 20.202442 120A 20.226600 121A 20.239147 122A 20.248345 123A 20.265050 124A 20.268128 125A 20.318804 126A 20.354986 127A 20.374692 128A 103.345849 129A 137.519608 130A 137.552411 131A 137.599152 132A 137.640820 Final Occupation by Irrep: A DOCC [ 5 ] Energy converged. @DF-RHF Final Energy: -161.67111370425113 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -224.8572817271124507 Two-Electron Energy = 63.1861680228613238 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -161.6711137042511268 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 3.6126 Y: 56.3038 Z: -21.9727 Electronic Dipole Moment: (a.u.) X: -3.2842 Y: -51.1858 Z: 19.9754 Dipole Moment: (a.u.) X: 0.3284 Y: 5.1181 Z: -1.9973 Total: 5.5038 Dipole Moment: (Debye) X: 0.8346 Y: 13.0088 Z: -5.0766 Total: 13.9892 *** tstop() called on DESKTOP-ZQ at Mon Mar 29 08:31:39 2021 Module time: user time = 1.09 seconds = 0.02 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 8.23 seconds = 0.14 minutes system time = 1.07 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: JUN-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry NA line 327 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 2 entry SI line 519 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 3-6 entry S line 647 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 19073 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -4, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- NA(Gh) 0.173791782804 2.708608746107 -1.057039992018 22.989769280870 SI 0.104501782804 -0.438164253893 0.266820007982 27.976926532460 S -1.304606217196 0.523134746107 -1.102831992018 31.972070999000 S 1.013175782804 1.101921746107 1.250467007982 31.972070999000 S 1.551371782804 -1.557563253893 -0.948035992018 31.972070999000 S -1.476351217196 -1.631727253893 1.326995007982 31.972070999000 Running in c1 symmetry. Rotational constants: A = 0.04110 B = 0.02881 C = 0.02609 [cm^-1] Rotational constants: A = 1232.10947 B = 863.56033 C = 782.16276 [MHz] Nuclear repulsion = 450.544357476667074 Charge = -4 Multiplicity = 1 Electrons = 82 Nalpha = 41 Nbeta = 41 ==> 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: JUN-CC-PVDZ Blend: JUN-CC-PVDZ Number of shells: 60 Number of basis function: 132 Number of Cartesian functions: 138 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry NA line 502 file /home/lyhu/psi4conda/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2 entry SI line 505 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 3-6 entry S line 665 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 132 132 0 0 0 0 ------------------------------------------------------- Total 132 132 41 41 41 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 14305 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (JUN-CC-PVDZ AUX) Blend: DEF2-QZVPP-JKFIT + JUN-CC-PVDZ-JKFIT Number of shells: 229 Number of basis function: 717 Number of Cartesian functions: 837 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.1240634552E-04. 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 0: -1936.40552534180006 -1.93641e+03 2.18606e-02 @DF-RHF iter 1: -1859.38483290912245 7.70207e+01 2.29050e-02 @DF-RHF iter 2: -1868.91266883449771 -9.52784e+00 2.64737e-02 DIIS @DF-RHF iter 3: -1877.21029917801684 -8.29763e+00 9.44853e-03 DIIS @DF-RHF iter 4: -1878.22492743706925 -1.01463e+00 4.21430e-03 DIIS @DF-RHF iter 5: -1877.27887317677437 9.46054e-01 5.71539e-03 DIIS @DF-RHF iter 6: -1878.43487391740655 -1.15600e+00 2.38888e-03 DIIS @DF-RHF iter 7: -1878.69940841903713 -2.64535e-01 1.60333e-03 DIIS @DF-RHF iter 8: -1878.72046420789957 -2.10558e-02 1.18907e-03 DIIS @DF-RHF iter 9: -1878.73011001164241 -9.64580e-03 9.38743e-04 DIIS @DF-RHF iter 10: -1878.74019211047084 -1.00821e-02 6.08922e-04 DIIS @DF-RHF iter 11: -1878.74635552643190 -6.16342e-03 2.43425e-04 DIIS @DF-RHF iter 12: -1878.74750044243979 -1.14492e-03 8.79238e-05 DIIS @DF-RHF iter 13: -1878.74769444252706 -1.94000e-04 1.90832e-05 DIIS @DF-RHF iter 14: -1878.74771461511000 -2.01726e-05 1.05623e-05 DIIS @DF-RHF iter 15: -1878.74772476674752 -1.01516e-05 7.56449e-06 DIIS @DF-RHF iter 16: -1878.74773562356700 -1.08568e-05 4.78674e-06 DIIS @DF-RHF iter 17: -1878.74774251807048 -6.89450e-06 2.88162e-06 DIIS @DF-RHF iter 18: -1878.74774549830681 -2.98024e-06 2.05620e-06 DIIS @DF-RHF iter 19: -1878.74774685962529 -1.36132e-06 1.61758e-06 DIIS @DF-RHF iter 20: -1878.74774742655927 -5.66934e-07 1.35731e-06 DIIS @DF-RHF iter 21: -1878.74774805636980 -6.29811e-07 1.23861e-06 DIIS @DF-RHF iter 22: -1878.74774883141822 -7.75048e-07 1.05203e-06 DIIS @DF-RHF iter 23: -1878.74774953347332 -7.02055e-07 8.30909e-07 DIIS @DF-RHF iter 24: -1878.74775032168168 -7.88208e-07 4.70738e-07 DIIS @DF-RHF iter 25: -1878.74775050299695 -1.81315e-07 3.21449e-07 DIIS @DF-RHF iter 26: -1878.74775056996828 -6.69713e-08 2.29881e-07 DIIS @DF-RHF iter 27: -1878.74775059640979 -2.64415e-08 1.77597e-07 DIIS @DF-RHF iter 28: -1878.74775061653759 -2.01278e-08 1.13520e-07 DIIS @DF-RHF iter 29: -1878.74775062493177 -8.39418e-09 6.90807e-08 DIIS @DF-RHF iter 30: -1878.74775062708159 -2.14982e-09 4.62596e-08 DIIS @DF-RHF iter 31: -1878.74775062797380 -8.92214e-10 3.13701e-08 DIIS @DF-RHF iter 32: -1878.74775062861045 -6.36646e-10 1.67365e-08 DIIS @DF-RHF iter 33: -1878.74775062874892 -1.38471e-10 7.41142e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -91.621318 2A -91.578176 3A -91.482258 4A -91.470935 5A -68.454912 6A -8.619743 7A -8.576091 8A -8.485873 9A -8.470965 10A -6.301275 11A -6.298428 12A -6.296560 13A -6.257364 14A -6.255963 15A -6.254241 16A -6.167767 17A -6.165827 18A -6.165114 19A -6.152885 20A -6.150935 21A -6.150636 22A -5.788288 23A -3.895204 24A -3.894466 25A -3.893484 26A -0.570104 27A -0.499957 28A -0.473554 29A -0.427793 30A -0.187565 31A -0.069027 32A -0.049228 33A -0.044324 34A 0.005286 35A 0.036668 36A 0.044495 37A 0.071653 38A 0.082006 39A 0.107123 40A 0.115153 41A 0.173681 Virtual: 42A 0.225519 43A 0.227590 44A 0.257795 45A 0.283250 46A 0.356621 47A 0.365692 48A 0.367578 49A 0.377702 50A 0.387578 51A 0.391127 52A 0.401458 53A 0.424402 54A 0.451430 55A 0.470347 56A 0.475583 57A 0.483881 58A 0.498344 59A 0.504084 60A 0.508241 61A 0.522640 62A 0.532347 63A 0.537424 64A 0.545092 65A 0.550183 66A 0.567108 67A 0.579585 68A 0.587993 69A 0.604965 70A 0.622441 71A 0.624758 72A 0.634448 73A 0.637317 74A 0.658104 75A 0.667829 76A 0.706535 77A 0.735220 78A 0.742948 79A 0.754502 80A 0.785090 81A 0.821666 82A 0.852057 83A 0.902122 84A 0.910573 85A 0.928552 86A 0.947836 87A 0.989525 88A 1.074022 89A 1.135643 90A 1.138345 91A 1.175034 92A 1.187618 93A 1.198499 94A 1.211553 95A 1.225377 96A 1.231410 97A 1.237935 98A 1.253883 99A 1.260491 100A 1.266177 101A 1.281012 102A 1.295906 103A 1.300218 104A 1.314672 105A 1.316509 106A 1.324426 107A 1.334021 108A 1.344598 109A 1.366805 110A 1.390745 111A 1.421599 112A 1.437878 113A 1.447427 114A 1.456923 115A 1.483216 116A 1.489347 117A 1.491583 118A 1.538935 119A 1.554235 120A 1.564569 121A 1.611665 122A 1.641202 123A 1.672746 124A 1.802495 125A 1.814405 126A 1.897388 127A 1.937615 128A 2.423518 129A 6.495215 130A 6.565344 131A 6.628006 132A 61.986299 Final Occupation by Irrep: A DOCC [ 41 ] Energy converged. @DF-RHF Final Energy: -1878.74775062874892 => Energetics <= Nuclear Repulsion Energy = 450.5443574766670736 One-Electron Energy = -3533.5158214365219465 Two-Electron Energy = 1204.2237133311061825 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -1878.7477506287489177 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: -3.7786 Y: -58.8877 Z: 22.9809 Electronic Dipole Moment: (a.u.) X: 1.1952 Y: 37.8575 Z: -14.0511 Dipole Moment: (a.u.) X: -2.5834 Y: -21.0302 Z: 8.9298 Total: 22.9932 Dipole Moment: (Debye) X: -6.5662 Y: -53.4535 Z: 22.6972 Total: 58.4428 *** tstop() called on DESKTOP-ZQ at Mon Mar 29 08:31:44 2021 Module time: user time = 4.24 seconds = 0.07 minutes system time = 0.15 seconds = 0.00 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 12.47 seconds = 0.21 minutes system time = 1.22 seconds = 0.02 minutes total time = 14 seconds = 0.23 minutes => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1 entry NA line 609 file /home/lyhu/psi4conda/share/psi4/basis/def2-qzvpp-ri.gbs atoms 2 entry SI line 375 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 3-6 entry S line 487 file /home/lyhu/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT0 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<