----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.2rc4.dev1 Git: Rev {master} 2514c2b 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, and R. A. Shaw ----------------------------------------------------------------------- Psi4 started on: Friday, 27 July 2018 03:16PM Process ID: 20994 Host: john-Precision-T5600 PSIDATADIR: /home/john/psi4/share/psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- molecule water_ethane { 0 1 O 0.523008077301 2.377244263218 0.000000000000 H 0.373560197839 2.946786409217 0.757230209944 H 0.373560197839 2.946786409217 -0.757230209944 -- 0 1 C 0.408607437691 -1.197764012732 0.000000000000 H 0.952547693882 -1.540225781408 0.877452261596 C -1.015225121462 -1.728012949788 0.000000000000 H 0.426479170162 -0.111980393109 0.000000000000 H 0.952547693882 -1.540225781408 -0.877452261596 H -1.034412040578 -2.815212546495 0.000000000000 H -1.560953900122 -1.388897418751 -0.877047401787 H -1.560953900122 -1.388897418751 0.877047401787 } set basis aug-cc-pVTZ set freeze_core true set guess sad set scf_type df set memory 50000mb sapt_energy = energy('sapt2+(3)dmp2', molecule=water_ethane) -------------------------------------------------------------------------- SAPT does not make use of molecular symmetry, further calculations in C1 point group. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5, 7-11 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 4, 6 entry C line 235 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.523008077301 2.377244263218 0.000000000000 15.994914619560 H 0.373560197839 2.946786409217 0.757230209944 1.007825032070 H 0.373560197839 2.946786409217 -0.757230209944 1.007825032070 C 0.408607437691 -1.197764012732 0.000000000000 12.000000000000 H 0.952547693882 -1.540225781408 0.877452261596 1.007825032070 C -1.015225121462 -1.728012949788 0.000000000000 12.000000000000 H 0.426479170162 -0.111980393109 0.000000000000 1.007825032070 H 0.952547693882 -1.540225781408 -0.877452261596 1.007825032070 H -1.034412040578 -2.815212546495 0.000000000000 1.007825032070 H -1.560953900122 -1.388897418751 -0.877047401787 1.007825032070 H -1.560953900122 -1.388897418751 0.877047401787 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.81961 B = 0.08753 C = 0.08238 [cm^-1] Rotational constants: A = 24571.29380 B = 2624.09930 C = 2469.56374 [MHz] Nuclear repulsion = 75.218721842529291 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> 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-PVTZ Blend: AUG-CC-PVTZ Number of shells: 114 Number of basis function: 322 Number of Cartesian functions: 365 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5, 7-11 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4, 6 entry C line 162 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 322 322 0 0 0 0 ------------------------------------------------------- Total 322 322 14 14 14 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 375 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 202 Number of basis function: 680 Number of Cartesian functions: 833 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.1625418702E-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 0: -155.97755689706543 -1.55978e+02 1.99657e-02 @DF-RHF iter 1: -155.21453290891108 7.63024e-01 2.59100e-03 @DF-RHF iter 2: -155.30261339227155 -8.80805e-02 1.24943e-03 DIIS @DF-RHF iter 3: -155.31768836007305 -1.50750e-02 3.82981e-04 DIIS @DF-RHF iter 4: -155.32013604362348 -2.44768e-03 7.83684e-05 DIIS @DF-RHF iter 5: -155.32033238726149 -1.96344e-04 1.91348e-05 DIIS @DF-RHF iter 6: -155.32034394858999 -1.15613e-05 5.48330e-06 DIIS @DF-RHF iter 7: -155.32034467696434 -7.28374e-07 1.44895e-06 DIIS @DF-RHF iter 8: -155.32034473392955 -5.69652e-08 2.60819e-07 DIIS @DF-RHF iter 9: -155.32034473603466 -2.10511e-09 5.06037e-08 DIIS @DF-RHF iter 10: -155.32034473612438 -8.97273e-11 1.18137e-08 DIIS @DF-RHF iter 11: -155.32034473612870 -4.32010e-12 3.26996e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.570773 2A -11.197653 3A -11.190943 4A -1.356612 5A -1.006252 6A -0.828340 7A -0.719894 8A -0.597267 9A -0.584685 10A -0.578118 11A -0.514283 12A -0.496582 13A -0.473177 14A -0.470424 Virtual: 15A 0.024549 16A 0.040643 17A 0.041816 18A 0.046720 19A 0.058237 20A 0.059886 21A 0.070676 22A 0.089230 23A 0.108840 24A 0.120953 25A 0.133372 26A 0.139248 27A 0.145781 28A 0.149177 29A 0.150297 30A 0.173069 31A 0.177131 32A 0.184139 33A 0.193855 34A 0.223301 35A 0.233445 36A 0.246784 37A 0.248678 38A 0.252517 39A 0.271454 40A 0.287086 41A 0.293658 42A 0.297475 43A 0.305392 44A 0.305812 45A 0.325398 46A 0.337441 47A 0.343964 48A 0.362203 49A 0.364150 50A 0.365549 51A 0.375160 52A 0.383097 53A 0.398477 54A 0.400313 55A 0.406937 56A 0.421602 57A 0.426704 58A 0.438302 59A 0.442427 60A 0.450003 61A 0.458349 62A 0.458484 63A 0.466741 64A 0.469798 65A 0.471114 66A 0.481955 67A 0.496228 68A 0.506517 69A 0.508594 70A 0.521014 71A 0.527267 72A 0.531929 73A 0.556392 74A 0.576962 75A 0.597917 76A 0.605254 77A 0.655786 78A 0.680060 79A 0.693150 80A 0.712263 81A 0.724910 82A 0.774212 83A 0.790587 84A 0.798888 85A 0.804504 86A 0.808624 87A 0.819404 88A 0.833998 89A 0.859360 90A 0.862279 91A 0.871746 92A 0.879673 93A 0.880595 94A 0.898916 95A 0.901429 96A 0.926397 97A 0.927711 98A 0.945571 99A 0.951013 100A 0.951578 101A 0.969950 102A 0.978789 103A 0.985105 104A 0.995080 105A 1.001112 106A 1.013002 107A 1.014765 108A 1.018657 109A 1.039685 110A 1.041098 111A 1.064013 112A 1.067014 113A 1.073665 114A 1.097605 115A 1.101986 116A 1.104694 117A 1.120961 118A 1.122233 119A 1.137710 120A 1.141685 121A 1.152924 122A 1.171859 123A 1.179290 124A 1.182989 125A 1.194363 126A 1.208044 127A 1.219838 128A 1.238705 129A 1.255118 130A 1.272312 131A 1.280902 132A 1.283147 133A 1.292415 134A 1.299066 135A 1.329826 136A 1.336178 137A 1.362624 138A 1.415134 139A 1.421920 140A 1.428890 141A 1.462128 142A 1.463198 143A 1.485546 144A 1.533085 145A 1.572270 146A 1.608279 147A 1.615802 148A 1.642076 149A 1.648541 150A 1.660787 151A 1.668020 152A 1.683366 153A 1.691790 154A 1.710029 155A 1.723642 156A 1.727319 157A 1.734724 158A 1.752884 159A 1.800141 160A 1.805578 161A 1.826555 162A 1.849539 163A 1.850648 164A 1.866557 165A 1.881139 166A 1.885008 167A 1.893185 168A 1.934822 169A 1.953987 170A 1.991697 171A 2.030827 172A 2.038969 173A 2.064185 174A 2.085840 175A 2.099121 176A 2.116125 177A 2.156258 178A 2.221812 179A 2.230147 180A 2.241777 181A 2.254409 182A 2.270562 183A 2.299562 184A 2.306963 185A 2.324338 186A 2.368851 187A 2.372249 188A 2.395854 189A 2.428456 190A 2.435283 191A 2.485608 192A 2.519132 193A 2.548126 194A 2.565422 195A 2.708436 196A 2.727764 197A 2.765086 198A 2.776158 199A 2.891427 200A 2.894330 201A 2.895456 202A 3.000491 203A 3.149349 204A 3.241096 205A 3.353399 206A 3.372090 207A 3.398984 208A 3.416822 209A 3.423437 210A 3.552514 211A 3.557189 212A 3.604464 213A 3.631535 214A 3.632964 215A 3.678356 216A 3.697956 217A 3.718281 218A 3.734505 219A 3.747768 220A 3.765445 221A 3.797838 222A 3.800484 223A 3.802935 224A 3.837284 225A 3.845208 226A 3.853389 227A 3.972114 228A 3.977974 229A 3.985192 230A 4.007076 231A 4.008017 232A 4.039711 233A 4.132007 234A 4.135422 235A 4.146701 236A 4.165361 237A 4.185148 238A 4.209276 239A 4.214931 240A 4.226556 241A 4.228142 242A 4.254300 243A 4.267567 244A 4.272240 245A 4.293112 246A 4.352469 247A 4.460922 248A 4.480452 249A 4.508717 250A 4.534860 251A 4.545448 252A 4.562051 253A 4.562627 254A 4.608589 255A 4.647193 256A 4.663679 257A 4.674289 258A 4.793828 259A 4.801240 260A 4.817091 261A 4.841362 262A 4.845904 263A 4.857433 264A 4.858441 265A 4.883387 266A 4.898070 267A 4.925850 268A 5.018365 269A 5.063964 270A 5.108138 271A 5.122469 272A 5.149823 273A 5.151406 274A 5.165636 275A 5.191859 276A 5.225235 277A 5.290395 278A 5.341372 279A 5.345872 280A 5.371898 281A 5.384217 282A 5.418565 283A 5.486175 284A 5.511240 285A 5.514261 286A 5.528018 287A 5.538873 288A 5.697106 289A 5.697118 290A 5.752771 291A 5.816311 292A 5.937355 293A 5.943569 294A 5.970553 295A 6.023408 296A 6.119427 297A 6.217362 298A 6.232928 299A 6.255418 300A 6.302019 301A 6.315705 302A 6.351925 303A 6.586119 304A 6.706180 305A 6.728556 306A 6.783175 307A 6.833062 308A 6.855553 309A 7.008976 310A 7.166728 311A 7.318146 312A 7.320172 313A 7.344006 314A 7.374671 315A 7.472980 316A 7.634403 317A 7.918468 318A 7.933908 319A 8.829915 320A 15.950854 321A 17.746388 322A 18.550741 Final Occupation by Irrep: A DOCC [ 14 ] Energy converged. @DF-RHF Final Energy: -155.32034473612870 => Energetics <= Nuclear Repulsion Energy = 75.2187218425292912 One-Electron Energy = -359.9081260395211075 Two-Electron Energy = 129.3690594608630988 Total Energy = -155.3203447361287033 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: -1.0077 Y: -2.6996 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.8402 Y: 3.5832 Z: 0.0000 Dipole Moment: [e a0] X: -0.1675 Y: 0.8836 Z: 0.0000 Total: 0.8993 Dipole Moment: [D] X: -0.4258 Y: 2.2459 Z: 0.0000 Total: 2.2859 *** tstop() called on john-Precision-T5600 at Fri Jul 27 15:16:36 2018 Module time: user time = 42.02 seconds = 0.70 minutes system time = 1.24 seconds = 0.02 minutes total time = 12 seconds = 0.20 minutes Total time: user time = 42.02 seconds = 0.70 minutes system time = 1.24 seconds = 0.02 minutes total time = 12 seconds = 0.20 minutes *** tstart() called on john-Precision-T5600 *** at Fri Jul 27 15:16:36 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5, 7-11 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 4, 6 entry C line 148 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 196 Number of basis function: 686 Number of Cartesian functions: 848 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 322, NAUX = 686 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 3 14 11 308 308 0 -------------------------------------------------------- Will save fitting metric to file 97. ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -155.3203447361287033 [Eh] Singles Energy = -0.0000000000000208 [Eh] Same-Spin Energy = -0.1410494117169316 [Eh] Opposite-Spin Energy = -0.5039382264776083 [Eh] Correlation Energy = -0.6449876381945606 [Eh] Total Energy = -155.9653323743232534 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0470164705723105 [Eh] SCS Opposite-Spin Energy = -0.6047258717731300 [Eh] SCS Correlation Energy = -0.6517423423454612 [Eh] SCS Total Energy = -155.9720870784741749 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Fri Jul 27 15:16:38 2018 Module time: user time = 7.69 seconds = 0.13 minutes system time = 0.36 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 49.71 seconds = 0.83 minutes system time = 1.60 seconds = 0.03 minutes total time = 14 seconds = 0.23 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5, 7-11 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 4, 6 entry C line 235 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.523008077301 2.377244263218 0.000000000000 15.994914619560 H 0.373560197839 2.946786409217 0.757230209944 1.007825032070 H 0.373560197839 2.946786409217 -0.757230209944 1.007825032070 Gh(C) 0.408607437691 -1.197764012732 0.000000000000 12.000000000000 Gh(H) 0.952547693882 -1.540225781408 0.877452261596 1.007825032070 Gh(C) -1.015225121462 -1.728012949788 0.000000000000 12.000000000000 Gh(H) 0.426479170162 -0.111980393109 0.000000000000 1.007825032070 Gh(H) 0.952547693882 -1.540225781408 -0.877452261596 1.007825032070 Gh(H) -1.034412040578 -2.815212546495 0.000000000000 1.007825032070 Gh(H) -1.560953900122 -1.388897418751 -0.877047401787 1.007825032070 Gh(H) -1.560953900122 -1.388897418751 0.877047401787 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.81961 B = 0.08753 C = 0.08238 [cm^-1] Rotational constants: A = 24571.29380 B = 2624.09930 C = 2469.56374 [MHz] Nuclear repulsion = 9.176172237004030 Charge = 0 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 114 Number of basis function: 322 Number of Cartesian functions: 365 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5, 7-11 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4, 6 entry C line 162 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 322 322 0 0 0 0 ------------------------------------------------------- Total 322 322 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 375 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 202 Number of basis function: 680 Number of Cartesian functions: 833 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.1625418702E-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 0: -76.09073487204414 -7.60907e+01 1.06441e-02 @DF-RHF iter 1: -76.01275314827646 7.79817e-02 2.01287e-03 @DF-RHF iter 2: -76.04852581787699 -3.57727e-02 1.14528e-03 DIIS @DF-RHF iter 3: -76.05961763539312 -1.10918e-02 2.07415e-04 DIIS @DF-RHF iter 4: -76.06039332279384 -7.75687e-04 5.69097e-05 DIIS @DF-RHF iter 5: -76.06049491733529 -1.01595e-04 1.21699e-05 DIIS @DF-RHF iter 6: -76.06050040077000 -5.48343e-06 1.70433e-06 DIIS @DF-RHF iter 7: -76.06050050088376 -1.00114e-07 2.39798e-07 DIIS @DF-RHF iter 8: -76.06050050237066 -1.48690e-09 3.73176e-08 DIIS @DF-RHF iter 9: -76.06050050241518 -4.45226e-11 1.10726e-08 DIIS @DF-RHF iter 10: -76.06050050241942 -4.23483e-12 2.64986e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.567578 2A -1.352706 3A -0.716219 4A -0.585029 5A -0.510232 Virtual: 6A 0.022560 7A 0.034374 8A 0.040815 9A 0.044310 10A 0.057273 11A 0.057624 12A 0.069944 13A 0.085420 14A 0.106498 15A 0.108817 16A 0.118899 17A 0.128424 18A 0.132020 19A 0.138248 20A 0.140909 21A 0.157487 22A 0.175269 23A 0.180507 24A 0.184838 25A 0.230674 26A 0.231345 27A 0.251543 28A 0.251995 29A 0.264811 30A 0.265564 31A 0.277645 32A 0.294559 33A 0.296935 34A 0.302536 35A 0.309462 36A 0.309895 37A 0.311892 38A 0.319123 39A 0.326966 40A 0.332613 41A 0.337797 42A 0.371091 43A 0.375014 44A 0.385217 45A 0.407936 46A 0.408894 47A 0.412495 48A 0.416540 49A 0.434757 50A 0.446679 51A 0.449712 52A 0.466404 53A 0.470122 54A 0.473099 55A 0.482598 56A 0.493516 57A 0.501910 58A 0.503839 59A 0.514139 60A 0.528918 61A 0.550889 62A 0.588587 63A 0.594319 64A 0.603745 65A 0.621584 66A 0.632811 67A 0.648584 68A 0.651328 69A 0.652797 70A 0.659870 71A 0.674006 72A 0.697685 73A 0.697781 74A 0.718458 75A 0.724862 76A 0.737038 77A 0.739145 78A 0.801053 79A 0.806843 80A 0.831853 81A 0.875863 82A 0.909802 83A 0.909947 84A 0.939899 85A 0.963425 86A 0.975902 87A 0.978289 88A 0.995085 89A 1.005262 90A 1.013015 91A 1.015340 92A 1.018878 93A 1.025688 94A 1.045844 95A 1.048498 96A 1.052106 97A 1.069528 98A 1.070098 99A 1.082801 100A 1.088376 101A 1.104411 102A 1.105331 103A 1.114872 104A 1.123132 105A 1.139682 106A 1.144742 107A 1.152193 108A 1.152582 109A 1.168228 110A 1.174787 111A 1.179238 112A 1.200458 113A 1.212599 114A 1.231646 115A 1.232439 116A 1.235444 117A 1.238594 118A 1.242083 119A 1.244447 120A 1.269890 121A 1.305333 122A 1.311763 123A 1.326252 124A 1.330992 125A 1.334482 126A 1.364415 127A 1.377018 128A 1.377644 129A 1.395611 130A 1.420604 131A 1.440948 132A 1.447077 133A 1.474854 134A 1.488970 135A 1.501361 136A 1.519267 137A 1.527399 138A 1.547846 139A 1.559436 140A 1.577535 141A 1.608301 142A 1.617234 143A 1.662182 144A 1.691794 145A 1.721939 146A 1.746717 147A 1.771469 148A 1.802097 149A 1.823960 150A 1.843571 151A 1.914618 152A 1.946945 153A 1.949018 154A 1.987945 155A 2.003455 156A 2.009682 157A 2.020962 158A 2.032172 159A 2.051192 160A 2.059195 161A 2.119381 162A 2.123909 163A 2.125282 164A 2.132208 165A 2.137042 166A 2.177075 167A 2.183717 168A 2.202914 169A 2.259023 170A 2.293058 171A 2.324622 172A 2.331276 173A 2.332497 174A 2.377486 175A 2.378075 176A 2.421786 177A 2.442999 178A 2.457926 179A 2.477019 180A 2.505124 181A 2.523204 182A 2.536359 183A 2.542099 184A 2.563091 185A 2.608568 186A 2.694073 187A 2.712712 188A 2.725200 189A 2.735553 190A 2.742552 191A 2.771633 192A 2.787259 193A 2.800930 194A 2.824750 195A 2.896832 196A 2.909025 197A 2.941511 198A 3.028086 199A 3.062229 200A 3.245668 201A 3.711368 202A 3.793903 203A 3.819113 204A 4.016789 205A 4.022424 206A 4.062810 207A 4.075718 208A 4.101342 209A 4.112012 210A 4.115651 211A 4.151895 212A 4.195202 213A 4.201197 214A 4.205964 215A 4.227607 216A 4.231972 217A 4.270232 218A 4.284947 219A 4.305860 220A 4.334216 221A 4.339685 222A 4.365137 223A 4.379301 224A 4.421816 225A 4.443392 226A 4.448076 227A 4.462327 228A 4.492151 229A 4.504518 230A 4.554167 231A 4.556482 232A 4.578880 233A 4.583531 234A 4.596489 235A 4.619648 236A 4.648975 237A 4.720519 238A 4.746020 239A 4.796958 240A 4.801907 241A 4.814576 242A 4.825848 243A 4.869507 244A 4.874099 245A 4.895354 246A 4.973464 247A 5.021232 248A 5.044411 249A 5.057936 250A 5.076957 251A 5.097452 252A 5.154501 253A 5.167586 254A 5.193994 255A 5.208360 256A 5.254044 257A 5.260239 258A 5.298327 259A 5.365586 260A 5.374447 261A 5.455677 262A 5.456838 263A 5.500705 264A 5.507675 265A 5.534334 266A 5.540006 267A 5.601157 268A 5.606951 269A 5.612682 270A 5.617678 271A 5.676579 272A 5.681972 273A 5.686261 274A 5.701627 275A 5.771758 276A 5.786011 277A 5.856805 278A 6.055266 279A 6.063280 280A 6.086735 281A 6.237160 282A 6.239530 283A 6.262377 284A 6.315685 285A 6.339980 286A 6.539120 287A 6.542106 288A 6.589989 289A 6.784442 290A 6.850049 291A 6.908325 292A 6.968498 293A 6.990411 294A 7.030805 295A 7.052318 296A 7.109047 297A 7.173146 298A 7.269992 299A 7.321874 300A 7.324204 301A 7.347253 302A 7.378436 303A 7.476558 304A 7.641322 305A 7.823750 306A 7.837914 307A 7.875083 308A 7.903490 309A 7.911895 310A 7.921909 311A 7.937458 312A 8.114233 313A 8.157679 314A 8.353508 315A 8.378439 316A 8.834161 317A 9.002418 318A 10.445821 319A 10.634829 320A 15.965795 321A 52.769143 322A 54.470493 Final Occupation by Irrep: A DOCC [ 5 ] Energy converged. @DF-RHF Final Energy: -76.06050050241942 => Energetics <= Nuclear Repulsion Energy = 9.1761722370040300 One-Electron Energy = -123.0098173609587775 Two-Electron Energy = 37.7731446215353373 Total Energy = -76.0605005024194156 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: 9.3186 Y: 47.0760 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -9.5165 Y: -46.3196 Z: 0.0000 Dipole Moment: [e a0] X: -0.1980 Y: 0.7563 Z: 0.0000 Total: 0.7818 Dipole Moment: [D] X: -0.5032 Y: 1.9224 Z: 0.0000 Total: 1.9871 *** tstop() called on john-Precision-T5600 at Fri Jul 27 15:16:46 2018 Module time: user time = 27.32 seconds = 0.46 minutes system time = 0.77 seconds = 0.01 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 77.05 seconds = 1.28 minutes system time = 2.37 seconds = 0.04 minutes total time = 22 seconds = 0.37 minutes *** tstart() called on john-Precision-T5600 *** at Fri Jul 27 15:16:46 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5, 7-11 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 4, 6 entry C line 148 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 196 Number of basis function: 686 Number of Cartesian functions: 848 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 322, NAUX = 686 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 1 5 4 317 317 0 -------------------------------------------------------- Will attempt to load fitting metric from file 97. ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -76.0605005024194156 [Eh] Singles Energy = -0.0000000000000680 [Eh] Same-Spin Energy = -0.0652081126944421 [Eh] Opposite-Spin Energy = -0.2034832788118400 [Eh] Correlation Energy = -0.2686913915063501 [Eh] Total Energy = -76.3291918939257670 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0217360375648140 [Eh] SCS Opposite-Spin Energy = -0.2441799345742079 [Eh] SCS Correlation Energy = -0.2659159721390900 [Eh] SCS Total Energy = -76.3264164745584992 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Fri Jul 27 15:16:48 2018 Module time: user time = 6.03 seconds = 0.10 minutes system time = 0.31 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 83.08 seconds = 1.38 minutes system time = 2.68 seconds = 0.04 minutes total time = 24 seconds = 0.40 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5, 7-11 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 4, 6 entry C line 235 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 4 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(O) 0.523008077301 2.377244263218 0.000000000000 15.994914619560 Gh(H) 0.373560197839 2.946786409217 0.757230209944 1.007825032070 Gh(H) 0.373560197839 2.946786409217 -0.757230209944 1.007825032070 C 0.408607437691 -1.197764012732 0.000000000000 12.000000000000 H 0.952547693882 -1.540225781408 0.877452261596 1.007825032070 C -1.015225121462 -1.728012949788 0.000000000000 12.000000000000 H 0.426479170162 -0.111980393109 0.000000000000 1.007825032070 H 0.952547693882 -1.540225781408 -0.877452261596 1.007825032070 H -1.034412040578 -2.815212546495 0.000000000000 1.007825032070 H -1.560953900122 -1.388897418751 -0.877047401787 1.007825032070 H -1.560953900122 -1.388897418751 0.877047401787 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.81961 B = 0.08753 C = 0.08238 [cm^-1] Rotational constants: A = 24571.29380 B = 2624.09930 C = 2469.56374 [MHz] Nuclear repulsion = 42.448158169633949 Charge = 0 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> 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-PVTZ Blend: AUG-CC-PVTZ Number of shells: 114 Number of basis function: 322 Number of Cartesian functions: 365 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5, 7-11 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4, 6 entry C line 162 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 322 322 0 0 0 0 ------------------------------------------------------- Total 322 322 9 9 9 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 375 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 202 Number of basis function: 680 Number of Cartesian functions: 833 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.1625418702E-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 0: -79.87962509706895 -7.98796e+01 1.68728e-02 @DF-RHF iter 1: -79.20690633118019 6.72719e-01 1.55390e-03 @DF-RHF iter 2: -79.25540632628540 -4.85000e-02 4.17230e-04 DIIS @DF-RHF iter 3: -79.25994118157665 -4.53486e-03 1.37008e-04 DIIS @DF-RHF iter 4: -79.26039060193678 -4.49420e-04 3.99271e-05 DIIS @DF-RHF iter 5: -79.26043183412382 -4.12322e-05 7.38003e-06 DIIS @DF-RHF iter 6: -79.26043412403749 -2.28991e-06 1.06288e-06 DIIS @DF-RHF iter 7: -79.26043417189814 -4.78607e-08 1.51449e-07 DIIS @DF-RHF iter 8: -79.26043417274471 -8.46569e-10 2.18469e-08 DIIS @DF-RHF iter 9: -79.26043417276119 -1.64846e-11 4.33264e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -11.209199 2A -11.208573 3A -1.020173 4A -0.842185 5A -0.598442 6A -0.597872 7A -0.510964 8A -0.487107 9A -0.486188 Virtual: 10A 0.026605 11A 0.038517 12A 0.041116 13A 0.042373 14A 0.058577 15A 0.060926 16A 0.067714 17A 0.081598 18A 0.100791 19A 0.113705 20A 0.126079 21A 0.133980 22A 0.134222 23A 0.142598 24A 0.143659 25A 0.159128 26A 0.170274 27A 0.180124 28A 0.185814 29A 0.205295 30A 0.221823 31A 0.245047 32A 0.247815 33A 0.261667 34A 0.275608 35A 0.285889 36A 0.293983 37A 0.298766 38A 0.302392 39A 0.310029 40A 0.315650 41A 0.329842 42A 0.338211 43A 0.353010 44A 0.363131 45A 0.364561 46A 0.367600 47A 0.372985 48A 0.379085 49A 0.395839 50A 0.395947 51A 0.402543 52A 0.403697 53A 0.418839 54A 0.428137 55A 0.432961 56A 0.442146 57A 0.444213 58A 0.452505 59A 0.459243 60A 0.461511 61A 0.473152 62A 0.487183 63A 0.498315 64A 0.502371 65A 0.507329 66A 0.515401 67A 0.539101 68A 0.542881 69A 0.556343 70A 0.575978 71A 0.609466 72A 0.613817 73A 0.693529 74A 0.733942 75A 0.757617 76A 0.764911 77A 0.773426 78A 0.793565 79A 0.797147 80A 0.805956 81A 0.806253 82A 0.826545 83A 0.837789 84A 0.852054 85A 0.861214 86A 0.864067 87A 0.871325 88A 0.878800 89A 0.885367 90A 0.896336 91A 0.912431 92A 0.920164 93A 0.928808 94A 0.940923 95A 0.952740 96A 0.955907 97A 0.956968 98A 0.966393 99A 0.978149 100A 0.990435 101A 0.992205 102A 1.013619 103A 1.015093 104A 1.017120 105A 1.038361 106A 1.051043 107A 1.054440 108A 1.069541 109A 1.080739 110A 1.092596 111A 1.099336 112A 1.104626 113A 1.113068 114A 1.126744 115A 1.148164 116A 1.152730 117A 1.152910 118A 1.179982 119A 1.193431 120A 1.203668 121A 1.210914 122A 1.218343 123A 1.236467 124A 1.250040 125A 1.257829 126A 1.268010 127A 1.283512 128A 1.288941 129A 1.314443 130A 1.341590 131A 1.360775 132A 1.376318 133A 1.388579 134A 1.423764 135A 1.430965 136A 1.435400 137A 1.467670 138A 1.478772 139A 1.548778 140A 1.560282 141A 1.599161 142A 1.632667 143A 1.640923 144A 1.645388 145A 1.657734 146A 1.674395 147A 1.686275 148A 1.687727 149A 1.712489 150A 1.716121 151A 1.720851 152A 1.730183 153A 1.750448 154A 1.773293 155A 1.808782 156A 1.817232 157A 1.826115 158A 1.834909 159A 1.859598 160A 1.864807 161A 1.870953 162A 1.900484 163A 1.902025 164A 1.942343 165A 1.949081 166A 2.001743 167A 2.015811 168A 2.037108 169A 2.073779 170A 2.079532 171A 2.085789 172A 2.124902 173A 2.210809 174A 2.220578 175A 2.230173 176A 2.249615 177A 2.260359 178A 2.287450 179A 2.322845 180A 2.373959 181A 2.383644 182A 2.418933 183A 2.423757 184A 2.447725 185A 2.486853 186A 2.558729 187A 2.593842 188A 2.604363 189A 2.647582 190A 2.679894 191A 2.742733 192A 2.891758 193A 2.894425 194A 3.041438 195A 3.131284 196A 3.201354 197A 3.215340 198A 3.241849 199A 3.293408 200A 3.315680 201A 3.341858 202A 3.344087 203A 3.364777 204A 3.404960 205A 3.416475 206A 3.432588 207A 3.539927 208A 3.544098 209A 3.569008 210A 3.592920 211A 3.625982 212A 3.629800 213A 3.668108 214A 3.676626 215A 3.705286 216A 3.729348 217A 3.737802 218A 3.743634 219A 3.779312 220A 3.786426 221A 3.826577 222A 3.830325 223A 3.841532 224A 3.958670 225A 3.966044 226A 3.977963 227A 4.000140 228A 4.000751 229A 4.123646 230A 4.123883 231A 4.172510 232A 4.178856 233A 4.202630 234A 4.204726 235A 4.211785 236A 4.220480 237A 4.239541 238A 4.257492 239A 4.360264 240A 4.464881 241A 4.498467 242A 4.502589 243A 4.529802 244A 4.542832 245A 4.586232 246A 4.631650 247A 4.647727 248A 4.648448 249A 4.676671 250A 4.726025 251A 4.746895 252A 4.792560 253A 4.800127 254A 4.813274 255A 4.829106 256A 4.841143 257A 4.860429 258A 4.863483 259A 4.894012 260A 4.919400 261A 4.962875 262A 4.979970 263A 5.005322 264A 5.063126 265A 5.091994 266A 5.112332 267A 5.139404 268A 5.167037 269A 5.209973 270A 5.224150 271A 5.326740 272A 5.332840 273A 5.370828 274A 5.404488 275A 5.470469 276A 5.497965 277A 5.499890 278A 5.522014 279A 5.567787 280A 5.648298 281A 5.671581 282A 5.686158 283A 5.691285 284A 5.801533 285A 5.849985 286A 5.922881 287A 5.930949 288A 5.945812 289A 5.994373 290A 6.103007 291A 6.125769 292A 6.205007 293A 6.221069 294A 6.289992 295A 6.300394 296A 6.332276 297A 6.485189 298A 6.673494 299A 6.693414 300A 6.726933 301A 6.820493 302A 6.841166 303A 7.089469 304A 7.724420 305A 7.901937 306A 8.069509 307A 8.180417 308A 8.283729 309A 8.757796 310A 8.849303 311A 9.833594 312A 9.958757 313A 10.000076 314A 10.247062 315A 11.244772 316A 11.670679 317A 12.171359 318A 13.537188 319A 13.819732 320A 17.732693 321A 18.529190 322A 64.962015 Final Occupation by Irrep: A DOCC [ 9 ] Energy converged. @DF-RHF Final Energy: -79.26043417276119 => Energetics <= Nuclear Repulsion Energy = 42.4481581696339489 One-Electron Energy = -189.4957803048129961 Two-Electron Energy = 67.7871879624178462 Total Energy = -79.2604341727611938 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: -10.3263 Y: -49.7756 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 10.3262 Y: 49.7758 Z: -0.0000 Dipole Moment: [e a0] X: -0.0001 Y: 0.0002 Z: -0.0000 Total: 0.0003 Dipole Moment: [D] X: -0.0003 Y: 0.0006 Z: -0.0000 Total: 0.0007 *** tstop() called on john-Precision-T5600 at Fri Jul 27 15:16:56 2018 Module time: user time = 26.09 seconds = 0.43 minutes system time = 0.59 seconds = 0.01 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 109.18 seconds = 1.82 minutes system time = 3.27 seconds = 0.05 minutes total time = 32 seconds = 0.53 minutes *** tstart() called on john-Precision-T5600 *** at Fri Jul 27 15:16:56 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5, 7-11 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 4, 6 entry C line 148 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 4 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 196 Number of basis function: 686 Number of Cartesian functions: 848 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 322, NAUX = 686 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 9 7 313 313 0 -------------------------------------------------------- Will attempt to load fitting metric from file 97. ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -79.2604341727611938 [Eh] Singles Energy = -0.0000000000000190 [Eh] Same-Spin Energy = -0.0751137869558606 [Eh] Opposite-Spin Energy = -0.2998346897187693 [Eh] Correlation Energy = -0.3749484766746489 [Eh] Total Energy = -79.6353826494358401 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0250379289852869 [Eh] SCS Opposite-Spin Energy = -0.3598016276625231 [Eh] SCS Correlation Energy = -0.3848395566478290 [Eh] SCS Total Energy = -79.6452737294090269 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Fri Jul 27 15:16:58 2018 Module time: user time = 6.37 seconds = 0.11 minutes system time = 0.33 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 115.56 seconds = 1.93 minutes system time = 3.60 seconds = 0.06 minutes total time = 34 seconds = 0.57 minutes Constructing Basis Sets for SAPT... => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5, 7-11 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 4, 6 entry C line 148 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT2+(3)DMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< exec(content) File "", line 42, in File "/home/john/psi4/lib/psi4/driver/driver.py", line 492, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) File "/home/john/psi4/lib/psi4/driver/procrouting/proc.py", line 3438, in run_sapt e_sapt = core.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn) RuntimeError: Fatal Error: Not enough memory Error occurred in file: /home/john/psi4source/psi4/src/psi4/libsapt_solver/sapt2p3.cc on line: 219 The most recent 5 function calls were: psi::PsiException::PsiException(std::__cxx11::basic_string, std::allocator >, char const*, int) Psi4 stopped on: Friday, 27 July 2018 03:16PM Psi4 wall time for execution: 0:00:34.53 *** Psi4 encountered an error. 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