----------------------------------------------------------------------- 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, 11 June 2020 02:22PM Process ID: 149395 Host: ln1.para.cstc PSIDATADIR: /public1/home/sc31713/miniconda/share/psi4 Memory: 500.0 MiB Threads: 24 ==> Input File <== -------------------------------------------------------------------------- memory 4 GB molecule dimer { 0 1 C 7.00480000 5.45620000 5.47264000 C 8.23840000 6.17340000 5.49440000 C 5.77420000 7.58760000 5.48752000 C 7.00000000 8.30500000 5.59024000 C 4.54700000 9.71440000 5.50928000 C 5.77800000 10.41760000 5.62336000 C 3.31760000 11.84440000 5.50480000 C 4.55500000 12.55320000 5.53504000 C 2.08840000 13.97720000 5.48784000 C 3.32220000 14.68899900 5.47472000 C 9.47160000 5.45620000 5.47056000 C 10.70060000 6.16700000 5.44944000 C 8.23820000 7.58540000 5.56384000 C 9.47660100 8.30520000 5.58672000 C 6.98760000 9.70660000 5.71648000 C 8.23920100 10.43120000 6.12784000 C 5.77620000 11.84820100 5.61376000 C 7.01800000 12.56020000 5.60768000 C 4.55080000 13.97900000 5.49088000 C 5.78040000 14.68780000 5.45936000 C 11.93020000 5.45600000 5.42848000 C 13.16000000 6.16620000 5.40960000 C 10.70240000 7.58780000 5.48352000 C 11.93120000 8.29580000 5.46624000 C 9.48880000 9.70680000 5.71312000 C 10.69880000 10.41780000 5.61984000 C 8.23840000 11.87400000 5.70832000 C 9.45880000 12.56040000 5.60704000 C 7.01060000 13.97880000 5.49056000 C 8.23840000 14.68840000 5.45696000 C 14.38820000 5.45700000 5.41200000 C 15.61660000 6.16620000 5.41072000 C 13.16040000 7.58540000 5.41904000 C 14.38840000 8.29500000 5.42208000 C 11.92939900 9.71440000 5.50592000 C 13.15860000 10.42540000 5.47936000 C 10.70060000 11.84820100 5.61200000 C 11.92180100 12.55340000 5.53472000 C 9.46600100 13.97880000 5.49040000 C 10.69620000 14.68780000 5.46048000 C 16.84640100 5.45580000 5.43040000 C 18.07600000 6.16700000 5.45280000 C 15.61619900 7.58520000 5.42080000 C 16.84540000 8.29580000 5.46992000 C 14.38820000 9.71580000 5.44960000 C 15.61800000 10.42520000 5.48080000 C 13.15899900 11.84460100 5.50432000 C 14.38840000 12.55300000 5.49264000 C 11.92580000 13.97900000 5.49200000 C 13.15460000 14.68899900 5.47584000 O 8.24119900 10.52940000 7.58752000 H 7.19520000 10.55580000 7.95808000 H 7.21220000 9.85380000 4.60848000 -- 0 1 O 8.23280000 7.95340000 8.65664000 H 7.86280000 8.69340000 9.39664000 H 9.34280000 7.95340000 8.65664000 } set { D_CONVERGENCE 1e-6 E_CONVERGENCE 1e-6 scf_type DF freeze_core True basis jun-cc-pVDZ damping_percentage 40 soscf true } energy('sapt0') -------------------------------------------------------------------------- Memory set to 3.725 GiB by Python driver. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: JUN-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-50 entry C line 164 file /public1/home/sc31713/miniconda/share/psi4/basis/jun-cc-pvdz.gbs atoms 51, 54 entry O line 232 file /public1/home/sc31713/miniconda/share/psi4/basis/jun-cc-pvdz.gbs atoms 52-53, 55-56 entry H line 36 file /public1/home/sc31713/miniconda/share/psi4/basis/jun-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 24 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.971849377194 -4.568880131835 -0.193012078386 12.000000000000 C -1.738249377194 -3.851680131835 -0.171252078386 12.000000000000 C -4.202449377194 -2.437480131835 -0.178132078386 12.000000000000 C -2.976649377194 -1.720080131835 -0.075412078386 12.000000000000 C -5.429649377194 -0.310680131835 -0.156372078386 12.000000000000 C -4.198649377194 0.392519868165 -0.042292078386 12.000000000000 C -6.659049377194 1.819319868165 -0.160852078386 12.000000000000 C -5.421649377194 2.528119868165 -0.130612078386 12.000000000000 C -7.888249377194 3.952119868165 -0.177812078386 12.000000000000 C -6.654449377194 4.663918868165 -0.190932078386 12.000000000000 C -0.505049377194 -4.568880131835 -0.195092078386 12.000000000000 C 0.723950622806 -3.858080131835 -0.216212078386 12.000000000000 C -1.738449377194 -2.439680131835 -0.101812078386 12.000000000000 C -0.500048377194 -1.719880131835 -0.078932078386 12.000000000000 C -2.989049377194 -0.318480131835 0.050827921614 12.000000000000 C -1.737448377194 0.406119868165 0.462187921614 12.000000000000 C -4.200449377194 1.823120868165 -0.051892078386 12.000000000000 C -2.958649377194 2.535119868165 -0.057972078386 12.000000000000 C -5.425849377194 3.953919868165 -0.174772078386 12.000000000000 C -4.196249377194 4.662719868165 -0.206292078386 12.000000000000 C 1.953550622806 -4.569080131835 -0.237172078386 12.000000000000 C 3.183350622806 -3.858880131835 -0.256052078386 12.000000000000 C 0.725750622806 -2.437280131835 -0.182132078386 12.000000000000 C 1.954550622806 -1.729280131835 -0.199412078386 12.000000000000 C -0.487849377194 -0.318280131835 0.047467921614 12.000000000000 C 0.722150622806 0.392719868165 -0.045812078386 12.000000000000 C -1.738249377194 1.848919868165 0.042667921614 12.000000000000 C -0.517849377194 2.535319868165 -0.058612078386 12.000000000000 C -2.966049377194 3.953719868165 -0.175092078386 12.000000000000 C -1.738249377194 4.663319868165 -0.208692078386 12.000000000000 C 4.411550622806 -4.568080131835 -0.253652078386 12.000000000000 C 5.639950622806 -3.858880131835 -0.254932078386 12.000000000000 C 3.183750622806 -2.439680131835 -0.246612078386 12.000000000000 C 4.411750622806 -1.730080131835 -0.243572078386 12.000000000000 C 1.952749622806 -0.310680131835 -0.159732078386 12.000000000000 C 3.181950622806 0.400319868165 -0.186292078386 12.000000000000 C 0.723950622806 1.823120868165 -0.053652078386 12.000000000000 C 1.945151622806 2.528319868165 -0.130932078386 12.000000000000 C -0.510648377194 3.953719868165 -0.175252078386 12.000000000000 C 0.719550622806 4.662719868165 -0.205172078386 12.000000000000 C 6.869751622806 -4.569280131835 -0.235252078386 12.000000000000 C 8.099350622806 -3.858080131835 -0.212852078386 12.000000000000 C 5.639549622806 -2.439880131835 -0.244852078386 12.000000000000 C 6.868750622806 -1.729280131835 -0.195732078386 12.000000000000 C 4.411550622806 -0.309280131835 -0.216052078386 12.000000000000 C 5.641350622806 0.400119868165 -0.184852078386 12.000000000000 C 3.182349622806 1.819520868165 -0.161332078386 12.000000000000 C 4.411750622806 2.527919868165 -0.173012078386 12.000000000000 C 1.949150622806 3.953919868165 -0.173652078386 12.000000000000 C 3.177950622806 4.663918868165 -0.189812078386 12.000000000000 O -1.735450377194 0.504319868165 1.921867921614 15.994914619570 H -2.781449377194 0.530719868165 2.292427921614 1.007825032230 H -2.764449377194 -0.171280131835 -1.057172078386 1.007825032230 O -1.743849377194 -2.071680131835 2.990987921614 15.994914619570 H -2.113849377194 -1.331680131835 3.730987921614 1.007825032230 H -0.633849377194 -2.071680131835 2.990987921614 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00398 B = 0.00149 C = 0.00112 [cm^-1] Rotational constants: A = 119.30833 B = 44.77647 C = 33.60191 [MHz] Nuclear repulsion = 5672.949908762027917 Charge = 0 Multiplicity = 1 Electrons = 320 Nalpha = 160 Nbeta = 160 ==> 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: JUN-CC-PVDZ Blend: JUN-CC-PVDZ Number of shells: 428 Number of basis function: 956 Number of Cartesian functions: 1008 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-50 entry C line 146 file /public1/home/sc31713/miniconda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 51, 54 entry O line 258 file /public1/home/sc31713/miniconda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 52-53, 55-56 entry H line 70 file /public1/home/sc31713/miniconda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 956 956 0 0 0 0 ------------------------------------------------------- Total 956 956 160 160 160 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 24 Integrals threads: 24 Memory [MiB]: 2861 Algorithm: Disk Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (JUN-CC-PVDZ AUX) Blend: JUN-CC-PVDZ-JKFIT Number of shells: 1440 Number of basis function: 4200 Number of Cartesian functions: 4832 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 9.7797113524E-10. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 7 of 956 possible MOs eliminated. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -2043.03947609604552 -2.04304e+03 0.00000e+00 @DF-RHF iter 1: -2040.89679243020441 2.14268e+00 1.57969e-03 DIIS @DF-RHF iter 2: -2028.90135185804183 1.19954e+01 4.50317e-03 DIIS/DAMP=40% @DF-RHF iter 3: -2026.08627938774498 2.81507e+00 7.30900e-04 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 4: -2031.89948950145072 -5.81321e+00 2.13566e-03 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 5: -2030.95584011934579 9.43649e-01 3.27645e-03 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 6: -2027.69425818315290 3.26158e+00 5.51448e-03 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 7: -2014.65437680107311 1.30399e+01 7.58784e-03 SOSCF, nmicro=5/DAMP=40% Did not take a SOSCF step, using normal convergence methods @DF-RHF iter 8: -1982.15281115934499 3.25016e+01 1.04467e-02 DIIS/DAMP=40% @DF-RHF iter 9: -1936.05752746518601 4.60953e+01 3.07531e-03 DIIS/DAMP=40% @DF-RHF iter 10: -2001.72177157714373 -6.56642e+01 1.25176e-03 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 11: -2022.84446890410618 -2.11227e+01 5.56683e-04 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 12: -2035.64340879610904 -1.27989e+01 3.01032e-04 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 13: -2039.72264522603177 -4.07924e+00 1.65098e-04 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 14: -2040.68067584244341 -9.58031e-01 3.72753e-04 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 15: -2042.78575382362101 -2.10508e+00 1.81725e-04 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 16: -2043.08597626114056 -3.00222e-01 8.21713e-05 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 17: -2043.09613590078652 -1.01596e-02 7.57112e-05 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 18: -2043.20638382684660 -1.10248e-01 4.14772e-05 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 19: -2043.16337866722506 4.30052e-02 3.71775e-05 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 20: -2043.19559806255893 -3.22194e-02 1.92974e-05 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 21: -2043.16178615364970 3.38119e-02 1.73843e-05 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 22: -2043.17652395226764 -1.47378e-02 8.61576e-06 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 23: -2043.15867817841149 1.78458e-02 7.52412e-06 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 24: -2043.16533810374813 -6.65993e-03 3.65133e-06 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 25: -2043.15756299731811 7.77511e-03 3.09498e-06 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 26: -2043.16014132986788 -2.57833e-03 1.48621e-06 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 27: -2043.15691239659509 3.22893e-03 1.23616e-06 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 28: -2043.15789979498459 -9.87398e-04 5.91149e-07 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 29: -2043.15659794912608 1.30185e-03 4.88578e-07 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 30: -2043.15697320608956 -3.75257e-04 2.33725e-07 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 31: -2043.15644649993237 5.26706e-04 1.94142e-07 SOSCF, nmicro=5/DAMP=40% @DF-RHF iter 32: -2043.15659619955636 -1.49700e-04 9.31986e-08 SOSCF, nmicro=5/DAMP=40%