----------------------------------------------------------------------- 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 03:15PM Process ID: 20954 Host: john-Precision-T5600 PSIDATADIR: /home/john/psi4/share/psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- molecule methanol_methanol { 0 1 O -1.383663287070 0.330487198990 -0.070286539649 H -0.446031931988 0.283144690036 -0.299256525869 C -1.958834684481 -0.927858622384 -0.359911956249 H -3.007438203641 -0.876651694770 -0.086170155947 H -1.891479018410 -1.172743912960 -1.419878128462 H -1.493190241755 -1.730877235053 0.212158887473 -- 0 1 O 1.403713359029 0.168438783296 -0.421328940470 H 1.840906797155 0.800169189432 -0.996955735221 C 1.858125089390 0.383202385221 0.914261917038 H 1.310555276180 -0.312220042281 1.538234897627 H 2.922603037214 0.181006094590 1.003977022389 H 1.644996988833 1.394984017872 1.249634150123 } 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=methanol_methanol) -------------------------------------------------------------------------- //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 7 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2, 4-6, 8, 10-12 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 3, 9 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: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.383663287070 0.330487198990 -0.070286539649 15.994914619560 H -0.446031931988 0.283144690036 -0.299256525869 1.007825032070 C -1.958834684481 -0.927858622384 -0.359911956249 12.000000000000 H -3.007438203641 -0.876651694770 -0.086170155947 1.007825032070 H -1.891479018410 -1.172743912960 -1.419878128462 1.007825032070 H -1.493190241755 -1.730877235053 0.212158887473 1.007825032070 O 1.403713359029 0.168438783296 -0.421328940470 15.994914619560 H 1.840906797155 0.800169189432 -0.996955735221 1.007825032070 C 1.858125089390 0.383202385221 0.914261917038 12.000000000000 H 1.310555276180 -0.312220042281 1.538234897627 1.007825032070 H 2.922603037214 0.181006094590 1.003977022389 1.007825032070 H 1.644996988833 1.394984017872 1.249634150123 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.54346 B = 0.08106 C = 0.07898 [cm^-1] Rotational constants: A = 16292.53478 B = 2430.16867 C = 2367.71257 [MHz] Nuclear repulsion = 130.538627084576177 Charge = 0 Multiplicity = 1 Electrons = 36 Nalpha = 18 Nbeta = 18 ==> 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: 128 Number of basis function: 368 Number of Cartesian functions: 420 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 7 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2, 4-6, 8, 10-12 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3, 9 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 368 368 0 0 0 0 ------------------------------------------------------- Total 368 368 18 18 18 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: Disk 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: 232 Number of basis function: 784 Number of Cartesian functions: 964 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 4.3030699627E-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: -231.00137309531934 -2.31001e+02 1.95741e-02 @DF-RHF iter 1: -230.08569233274088 9.15681e-01 2.19750e-03 @DF-RHF iter 2: -230.17374695975394 -8.80546e-02 9.44415e-04 DIIS @DF-RHF iter 3: -230.18623439248094 -1.24874e-02 3.70617e-04 DIIS @DF-RHF iter 4: -230.18905619087309 -2.82180e-03 7.37145e-05 DIIS @DF-RHF iter 5: -230.18929697809116 -2.40787e-04 2.08895e-05 DIIS @DF-RHF iter 6: -230.18931723040430 -2.02523e-05 6.67069e-06 DIIS @DF-RHF iter 7: -230.18931868599469 -1.45559e-06 2.84463e-06 DIIS @DF-RHF iter 8: -230.18931891492554 -2.28931e-07 6.76706e-07 DIIS @DF-RHF iter 9: -230.18931893647374 -2.15482e-08 1.85123e-07 DIIS @DF-RHF iter 10: -230.18931893786493 -1.39119e-09 5.25640e-08 DIIS @DF-RHF iter 11: -230.18931893797364 -1.08713e-10 1.43698e-08 DIIS @DF-RHF iter 12: -230.18931893798424 -1.06013e-11 3.25773e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.582298 2A -20.526448 3A -11.283225 4A -11.250453 5A -1.382238 6A -1.330382 7A -0.943582 8A -0.905466 9A -0.717330 10A -0.674745 11A -0.635157 12A -0.610415 13A -0.599560 14A -0.571472 15A -0.526988 16A -0.487762 17A -0.465527 18A -0.425404 Virtual: 19A 0.024952 20A 0.039294 21A 0.040790 22A 0.045255 23A 0.056498 24A 0.059703 25A 0.065997 26A 0.083773 27A 0.104193 28A 0.116826 29A 0.121140 30A 0.130467 31A 0.136179 32A 0.146655 33A 0.149374 34A 0.158338 35A 0.163793 36A 0.172667 37A 0.190427 38A 0.196475 39A 0.210355 40A 0.233387 41A 0.235406 42A 0.248071 43A 0.257251 44A 0.263736 45A 0.282327 46A 0.292341 47A 0.299297 48A 0.305301 49A 0.309997 50A 0.318136 51A 0.324184 52A 0.336159 53A 0.341874 54A 0.346784 55A 0.348573 56A 0.357978 57A 0.367709 58A 0.375559 59A 0.385695 60A 0.390812 61A 0.398046 62A 0.404936 63A 0.410456 64A 0.422129 65A 0.433671 66A 0.435458 67A 0.440063 68A 0.441201 69A 0.446875 70A 0.457492 71A 0.461989 72A 0.471750 73A 0.479302 74A 0.487503 75A 0.501085 76A 0.510515 77A 0.513174 78A 0.521827 79A 0.526921 80A 0.544248 81A 0.544980 82A 0.554715 83A 0.568521 84A 0.582603 85A 0.612655 86A 0.647647 87A 0.656462 88A 0.678906 89A 0.710091 90A 0.723375 91A 0.745164 92A 0.764130 93A 0.764963 94A 0.780007 95A 0.788686 96A 0.795925 97A 0.802881 98A 0.812179 99A 0.822422 100A 0.834821 101A 0.843424 102A 0.872031 103A 0.882717 104A 0.891597 105A 0.901475 106A 0.905621 107A 0.913460 108A 0.927600 109A 0.935899 110A 0.943850 111A 0.953547 112A 0.963749 113A 0.967832 114A 0.980419 115A 0.989020 116A 0.994038 117A 1.002281 118A 1.013082 119A 1.022376 120A 1.037459 121A 1.046444 122A 1.050020 123A 1.067634 124A 1.079385 125A 1.087091 126A 1.096951 127A 1.101896 128A 1.117884 129A 1.118246 130A 1.138526 131A 1.143760 132A 1.150678 133A 1.162094 134A 1.167120 135A 1.177444 136A 1.185439 137A 1.191292 138A 1.198515 139A 1.210267 140A 1.229011 141A 1.252537 142A 1.259037 143A 1.277233 144A 1.283457 145A 1.291556 146A 1.311971 147A 1.320170 148A 1.348183 149A 1.364002 150A 1.367029 151A 1.378529 152A 1.419128 153A 1.426403 154A 1.439564 155A 1.449163 156A 1.469042 157A 1.506550 158A 1.526664 159A 1.535449 160A 1.563796 161A 1.574334 162A 1.578003 163A 1.613183 164A 1.626871 165A 1.631862 166A 1.640120 167A 1.646374 168A 1.651393 169A 1.678055 170A 1.684881 171A 1.686869 172A 1.704061 173A 1.718742 174A 1.726555 175A 1.737181 176A 1.747679 177A 1.757247 178A 1.777583 179A 1.792416 180A 1.812292 181A 1.839738 182A 1.849559 183A 1.882848 184A 1.903617 185A 1.955139 186A 1.960382 187A 1.979917 188A 1.997637 189A 2.015734 190A 2.025223 191A 2.040229 192A 2.056432 193A 2.060885 194A 2.094903 195A 2.118557 196A 2.147202 197A 2.156676 198A 2.184108 199A 2.199944 200A 2.214688 201A 2.236680 202A 2.245319 203A 2.258406 204A 2.358192 205A 2.437475 206A 2.462799 207A 2.499544 208A 2.562628 209A 2.575639 210A 2.593018 211A 2.625702 212A 2.654106 213A 2.674025 214A 2.692873 215A 2.725613 216A 2.767724 217A 2.783255 218A 2.826189 219A 2.841024 220A 2.855371 221A 2.887517 222A 2.916867 223A 2.935991 224A 2.957783 225A 3.000240 226A 3.009731 227A 3.033373 228A 3.075954 229A 3.130610 230A 3.144019 231A 3.209668 232A 3.261327 233A 3.291654 234A 3.356434 235A 3.371018 236A 3.374106 237A 3.406775 238A 3.429401 239A 3.559132 240A 3.582219 241A 3.589551 242A 3.610693 243A 3.626766 244A 3.651760 245A 3.675570 246A 3.685858 247A 3.690279 248A 3.722914 249A 3.744405 250A 3.775810 251A 3.862481 252A 3.881876 253A 3.897388 254A 3.907652 255A 3.934754 256A 3.943126 257A 3.971777 258A 3.988119 259A 4.020561 260A 4.043616 261A 4.067457 262A 4.091285 263A 4.106002 264A 4.122034 265A 4.133599 266A 4.146579 267A 4.149772 268A 4.195936 269A 4.227498 270A 4.247301 271A 4.270435 272A 4.278859 273A 4.287262 274A 4.309415 275A 4.336887 276A 4.355661 277A 4.359525 278A 4.462536 279A 4.516834 280A 4.551672 281A 4.571176 282A 4.592946 283A 4.607764 284A 4.613982 285A 4.627658 286A 4.658451 287A 4.675924 288A 4.709252 289A 4.721348 290A 4.757474 291A 4.780010 292A 4.794088 293A 4.800468 294A 4.823156 295A 4.846387 296A 4.879979 297A 4.948845 298A 4.984072 299A 5.017647 300A 5.036523 301A 5.050435 302A 5.061118 303A 5.069492 304A 5.105681 305A 5.135613 306A 5.164596 307A 5.173795 308A 5.242951 309A 5.259930 310A 5.278466 311A 5.315466 312A 5.328487 313A 5.457046 314A 5.479344 315A 5.530524 316A 5.543774 317A 5.567024 318A 5.604671 319A 5.613089 320A 5.639677 321A 5.645451 322A 5.666707 323A 5.705547 324A 5.742656 325A 5.781167 326A 5.843223 327A 6.116102 328A 6.120386 329A 6.141432 330A 6.167234 331A 6.189075 332A 6.227180 333A 6.258387 334A 6.326509 335A 6.618381 336A 6.640062 337A 6.655945 338A 6.675695 339A 6.682706 340A 6.713333 341A 6.928765 342A 6.974842 343A 7.014150 344A 7.075122 345A 7.117760 346A 7.157745 347A 7.257289 348A 7.292478 349A 7.403305 350A 7.442195 351A 7.481336 352A 7.532596 353A 7.553265 354A 7.568485 355A 7.597194 356A 7.647758 357A 7.794899 358A 7.865317 359A 7.959724 360A 8.040185 361A 8.179719 362A 8.262735 363A 8.583384 364A 8.694025 365A 15.866190 366A 16.837096 367A 17.835507 368A 18.083140 Final Occupation by Irrep: A DOCC [ 18 ] Energy converged. @DF-RHF Final Energy: -230.18931893798424 => Energetics <= Nuclear Repulsion Energy = 130.5386270845761771 One-Electron Energy = -573.6189900087579190 Two-Electron Energy = 212.8910439861974737 Total Energy = -230.1893189379842397 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: 0.8259 Y: -1.3412 Z: 1.1242 Electronic Dipole Moment: [e a0] X: 0.2753 Y: 1.3315 Z: -1.1311 Dipole Moment: [e a0] X: 1.1013 Y: -0.0097 Z: -0.0069 Total: 1.1013 Dipole Moment: [D] X: 2.7992 Y: -0.0246 Z: -0.0175 Total: 2.7993 *** tstop() called on john-Precision-T5600 at Fri Jul 27 15:15:24 2018 Module time: user time = 67.85 seconds = 1.13 minutes system time = 5.74 seconds = 0.10 minutes total time = 21 seconds = 0.35 minutes Total time: user time = 67.85 seconds = 1.13 minutes system time = 5.74 seconds = 0.10 minutes total time = 21 seconds = 0.35 minutes *** tstart() called on john-Precision-T5600 *** at Fri Jul 27 15:15:24 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 7 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2, 4-6, 8, 10-12 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 3, 9 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: 224 Number of basis function: 792 Number of Cartesian functions: 984 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 368, NAUX = 792 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 4 18 14 350 350 0 -------------------------------------------------------- Will save fitting metric to file 97. ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -230.1893189379842397 [Eh] Singles Energy = -0.0000000000000887 [Eh] Same-Spin Energy = -0.2025359508213912 [Eh] Opposite-Spin Energy = -0.6757087617398463 [Eh] Correlation Energy = -0.8782447125613262 [Eh] Total Energy = -231.0675636505455657 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0675119836071304 [Eh] SCS Opposite-Spin Energy = -0.8108505140878155 [Eh] SCS Correlation Energy = -0.8783624976950346 [Eh] SCS Total Energy = -231.0676814356792761 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Fri Jul 27 15:15:27 2018 Module time: user time = 11.29 seconds = 0.19 minutes system time = 0.48 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 79.15 seconds = 1.32 minutes system time = 6.22 seconds = 0.10 minutes total time = 24 seconds = 0.40 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 7 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2, 4-6, 8, 10-12 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 3, 9 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: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.383663287070 0.330487198990 -0.070286539649 15.994914619560 H -0.446031931988 0.283144690036 -0.299256525869 1.007825032070 C -1.958834684481 -0.927858622384 -0.359911956249 12.000000000000 H -3.007438203641 -0.876651694770 -0.086170155947 1.007825032070 H -1.891479018410 -1.172743912960 -1.419878128462 1.007825032070 H -1.493190241755 -1.730877235053 0.212158887473 1.007825032070 Gh(O) 1.403713359029 0.168438783296 -0.421328940470 15.994914619560 Gh(H) 1.840906797155 0.800169189432 -0.996955735221 1.007825032070 Gh(C) 1.858125089390 0.383202385221 0.914261917038 12.000000000000 Gh(H) 1.310555276180 -0.312220042281 1.538234897627 1.007825032070 Gh(H) 2.922603037214 0.181006094590 1.003977022389 1.007825032070 Gh(H) 1.644996988833 1.394984017872 1.249634150123 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.54346 B = 0.08106 C = 0.07898 [cm^-1] Rotational constants: A = 16292.53478 B = 2430.16867 C = 2367.71257 [MHz] Nuclear repulsion = 40.435907665634630 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: 128 Number of basis function: 368 Number of Cartesian functions: 420 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 7 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2, 4-6, 8, 10-12 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3, 9 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 368 368 0 0 0 0 ------------------------------------------------------- Total 368 368 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: Disk 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: 232 Number of basis function: 784 Number of Cartesian functions: 964 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 4.3030699627E-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: -115.57264687773190 -1.15573e+02 1.40788e-02 @DF-RHF iter 1: -115.03412808771900 5.38519e-01 1.62191e-03 @DF-RHF iter 2: -115.08468765500857 -5.05596e-02 5.86544e-04 DIIS @DF-RHF iter 3: -115.09039255058345 -5.70490e-03 2.74480e-04 DIIS @DF-RHF iter 4: -115.09188579464973 -1.49324e-03 6.89081e-05 DIIS @DF-RHF iter 5: -115.09206202317704 -1.76229e-04 1.56798e-05 DIIS @DF-RHF iter 6: -115.09207357903620 -1.15559e-05 3.31940e-06 DIIS @DF-RHF iter 7: -115.09207414313957 -5.64103e-07 9.11185e-07 DIIS @DF-RHF iter 8: -115.09207418059472 -3.74552e-08 2.91176e-07 DIIS @DF-RHF iter 9: -115.09207418444689 -3.85216e-09 8.67418e-08 DIIS @DF-RHF iter 10: -115.09207418480732 -3.60430e-10 2.30967e-08 DIIS @DF-RHF iter 11: -115.09207418483803 -3.07097e-11 4.61713e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.559992 2A -11.269523 3A -1.359167 4A -0.925739 5A -0.691823 6A -0.621674 7A -0.595566 8A -0.504150 9A -0.450985 Virtual: 10A 0.020549 11A 0.036232 12A 0.039932 13A 0.045130 14A 0.053825 15A 0.058820 16A 0.063102 17A 0.082709 18A 0.088821 19A 0.106949 20A 0.115393 21A 0.119841 22A 0.131048 23A 0.133358 24A 0.138203 25A 0.146239 26A 0.156196 27A 0.164767 28A 0.190141 29A 0.193072 30A 0.204435 31A 0.222218 32A 0.231668 33A 0.241889 34A 0.256038 35A 0.260842 36A 0.278291 37A 0.285453 38A 0.293709 39A 0.297448 40A 0.302821 41A 0.307675 42A 0.315793 43A 0.319889 44A 0.331008 45A 0.337597 46A 0.343319 47A 0.345844 48A 0.352862 49A 0.361773 50A 0.370223 51A 0.382995 52A 0.390328 53A 0.397174 54A 0.408368 55A 0.414527 56A 0.419886 57A 0.432200 58A 0.437122 59A 0.445762 60A 0.449637 61A 0.459155 62A 0.464523 63A 0.471522 64A 0.479600 65A 0.486938 66A 0.492174 67A 0.516544 68A 0.523161 69A 0.527758 70A 0.542642 71A 0.546473 72A 0.554845 73A 0.557170 74A 0.582260 75A 0.584040 76A 0.618435 77A 0.640020 78A 0.653949 79A 0.659909 80A 0.677322 81A 0.701350 82A 0.711320 83A 0.758111 84A 0.764862 85A 0.787603 86A 0.798542 87A 0.801838 88A 0.812594 89A 0.823959 90A 0.837133 91A 0.850349 92A 0.855226 93A 0.881471 94A 0.894887 95A 0.901276 96A 0.909467 97A 0.922458 98A 0.929660 99A 0.944990 100A 0.950726 101A 0.971223 102A 0.979546 103A 0.985507 104A 0.987946 105A 0.999760 106A 1.004984 107A 1.023879 108A 1.030461 109A 1.041859 110A 1.047277 111A 1.056054 112A 1.065169 113A 1.076840 114A 1.079829 115A 1.083197 116A 1.091939 117A 1.104696 118A 1.115159 119A 1.129507 120A 1.141869 121A 1.147836 122A 1.153588 123A 1.172975 124A 1.178237 125A 1.181116 126A 1.187319 127A 1.200382 128A 1.208329 129A 1.214984 130A 1.216824 131A 1.221584 132A 1.240582 133A 1.263867 134A 1.287336 135A 1.292709 136A 1.302113 137A 1.312312 138A 1.323780 139A 1.341132 140A 1.344265 141A 1.363054 142A 1.382921 143A 1.402382 144A 1.424288 145A 1.427407 146A 1.440082 147A 1.459588 148A 1.474226 149A 1.502934 150A 1.535163 151A 1.556073 152A 1.572168 153A 1.588565 154A 1.611807 155A 1.623557 156A 1.627199 157A 1.656990 158A 1.665506 159A 1.676495 160A 1.692563 161A 1.697742 162A 1.702594 163A 1.717407 164A 1.766162 165A 1.770001 166A 1.779393 167A 1.792546 168A 1.810815 169A 1.832897 170A 1.844747 171A 1.876401 172A 1.878144 173A 1.892880 174A 1.908800 175A 1.918683 176A 1.944733 177A 1.974087 178A 1.992724 179A 2.017644 180A 2.022751 181A 2.040798 182A 2.049924 183A 2.083922 184A 2.111846 185A 2.137097 186A 2.166016 187A 2.175998 188A 2.204626 189A 2.215135 190A 2.234084 191A 2.265103 192A 2.285539 193A 2.339818 194A 2.345425 195A 2.394952 196A 2.417256 197A 2.444562 198A 2.486403 199A 2.538712 200A 2.562695 201A 2.601007 202A 2.614939 203A 2.646302 204A 2.679622 205A 2.708948 206A 2.718334 207A 2.755566 208A 2.786583 209A 2.828867 210A 2.851079 211A 2.869126 212A 2.906319 213A 2.918295 214A 2.955589 215A 2.981107 216A 3.008072 217A 3.052357 218A 3.056681 219A 3.113787 220A 3.147122 221A 3.160733 222A 3.210511 223A 3.267179 224A 3.310277 225A 3.357215 226A 3.364894 227A 3.398112 228A 3.461156 229A 3.492781 230A 3.510676 231A 3.543241 232A 3.575972 233A 3.613818 234A 3.619522 235A 3.672599 236A 3.693301 237A 3.744950 238A 3.760423 239A 3.847067 240A 3.873482 241A 3.918988 242A 3.931219 243A 3.969206 244A 3.986045 245A 4.027645 246A 4.075366 247A 4.095369 248A 4.109406 249A 4.120853 250A 4.149601 251A 4.165253 252A 4.176937 253A 4.204309 254A 4.241321 255A 4.261448 256A 4.283416 257A 4.321993 258A 4.332276 259A 4.349002 260A 4.436563 261A 4.460613 262A 4.488962 263A 4.503163 264A 4.519191 265A 4.547291 266A 4.557259 267A 4.571227 268A 4.590788 269A 4.598017 270A 4.621221 271A 4.678992 272A 4.704610 273A 4.713705 274A 4.765590 275A 4.782189 276A 4.798097 277A 4.805769 278A 4.819474 279A 4.854571 280A 4.904793 281A 4.925334 282A 4.965688 283A 4.999669 284A 5.024791 285A 5.031309 286A 5.058582 287A 5.068530 288A 5.084380 289A 5.112834 290A 5.137680 291A 5.157282 292A 5.224979 293A 5.262607 294A 5.265239 295A 5.315060 296A 5.332343 297A 5.381145 298A 5.390302 299A 5.404039 300A 5.489929 301A 5.496783 302A 5.509037 303A 5.550182 304A 5.581576 305A 5.611629 306A 5.621704 307A 5.648854 308A 5.678440 309A 5.690311 310A 5.748732 311A 5.779672 312A 5.827372 313A 5.892934 314A 6.097947 315A 6.122918 316A 6.152673 317A 6.215788 318A 6.222775 319A 6.232732 320A 6.264234 321A 6.280213 322A 6.414443 323A 6.560831 324A 6.639614 325A 6.656736 326A 6.670188 327A 6.750465 328A 6.772846 329A 6.945429 330A 6.965159 331A 7.087667 332A 7.115174 333A 7.296712 334A 7.367769 335A 7.389163 336A 7.489480 337A 7.512219 338A 7.585378 339A 7.750104 340A 7.776415 341A 7.800188 342A 7.840939 343A 7.887098 344A 7.966251 345A 8.040806 346A 8.121463 347A 8.161975 348A 8.162854 349A 8.251759 350A 8.263180 351A 8.395314 352A 8.538521 353A 8.638966 354A 8.805393 355A 9.924563 356A 10.103484 357A 10.328232 358A 10.405928 359A 10.659170 360A 10.957126 361A 11.940018 362A 12.358382 363A 13.168532 364A 13.995780 365A 16.605534 366A 17.884090 367A 53.126310 368A 66.098108 Final Occupation by Irrep: A DOCC [ 9 ] Energy converged. @DF-RHF Final Energy: -115.09207418483803 => Energetics <= Nuclear Repulsion Energy = 40.4359076656346303 One-Electron Energy = -237.0987262266194193 Two-Electron Energy = 81.5707443761467630 Total Energy = -115.0920741848380260 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: -56.0501 Y: -12.1328 Z: -8.1540 Electronic Dipole Moment: [e a0] X: 56.3875 Y: 11.5680 Z: 7.8889 Dipole Moment: [e a0] X: 0.3374 Y: -0.5648 Z: -0.2651 Total: 0.7093 Dipole Moment: [D] X: 0.8575 Y: -1.4355 Z: -0.6738 Total: 1.8028 *** tstop() called on john-Precision-T5600 at Fri Jul 27 15:15:42 2018 Module time: user time = 50.83 seconds = 0.85 minutes system time = 4.21 seconds = 0.07 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 130.00 seconds = 2.17 minutes system time = 10.43 seconds = 0.17 minutes total time = 39 seconds = 0.65 minutes *** tstart() called on john-Precision-T5600 *** at Fri Jul 27 15:15:42 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 7 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2, 4-6, 8, 10-12 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 3, 9 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: 224 Number of basis function: 792 Number of Cartesian functions: 984 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 368, NAUX = 792 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 9 7 359 359 0 -------------------------------------------------------- Will attempt to load fitting metric from file 97. ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -115.0920741848380260 [Eh] Singles Energy = -0.0000000000002612 [Eh] Same-Spin Energy = -0.1001439428192481 [Eh] Opposite-Spin Energy = -0.3370764588823357 [Eh] Correlation Energy = -0.4372204017018450 [Eh] Total Energy = -115.5292945865398764 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0333813142730827 [Eh] SCS Opposite-Spin Energy = -0.4044917506588028 [Eh] SCS Correlation Energy = -0.4378730649321467 [Eh] SCS Total Energy = -115.5299472497701743 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Fri Jul 27 15:15:45 2018 Module time: user time = 9.32 seconds = 0.16 minutes system time = 0.35 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 139.32 seconds = 2.32 minutes system time = 10.78 seconds = 0.18 minutes total time = 42 seconds = 0.70 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 7 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2, 4-6, 8, 10-12 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 3, 9 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: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(O) -1.383663287070 0.330487198990 -0.070286539649 15.994914619560 Gh(H) -0.446031931988 0.283144690036 -0.299256525869 1.007825032070 Gh(C) -1.958834684481 -0.927858622384 -0.359911956249 12.000000000000 Gh(H) -3.007438203641 -0.876651694770 -0.086170155947 1.007825032070 Gh(H) -1.891479018410 -1.172743912960 -1.419878128462 1.007825032070 Gh(H) -1.493190241755 -1.730877235053 0.212158887473 1.007825032070 O 1.403713359029 0.168438783296 -0.421328940470 15.994914619560 H 1.840906797155 0.800169189432 -0.996955735221 1.007825032070 C 1.858125089390 0.383202385221 0.914261917038 12.000000000000 H 1.310555276180 -0.312220042281 1.538234897627 1.007825032070 H 2.922603037214 0.181006094590 1.003977022389 1.007825032070 H 1.644996988833 1.394984017872 1.249634150123 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.54346 B = 0.08106 C = 0.07898 [cm^-1] Rotational constants: A = 16292.53478 B = 2430.16867 C = 2367.71257 [MHz] Nuclear repulsion = 40.298426632592850 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: 128 Number of basis function: 368 Number of Cartesian functions: 420 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 7 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2, 4-6, 8, 10-12 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3, 9 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 368 368 0 0 0 0 ------------------------------------------------------- Total 368 368 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: Disk 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: 232 Number of basis function: 784 Number of Cartesian functions: 964 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 4.3030699627E-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: -115.57016414231948 -1.15570e+02 1.42656e-02 @DF-RHF iter 1: -115.03376919246176 5.36395e-01 1.69443e-03 @DF-RHF iter 2: -115.08268968836009 -4.89205e-02 7.40449e-04 DIIS @DF-RHF iter 3: -115.09029358245564 -7.60389e-03 2.75374e-04 DIIS @DF-RHF iter 4: -115.09195893200940 -1.66535e-03 6.83734e-05 DIIS @DF-RHF iter 5: -115.09214887657285 -1.89945e-04 2.11947e-05 DIIS @DF-RHF iter 6: -115.09216793755343 -1.90610e-05 6.54954e-06 DIIS @DF-RHF iter 7: -115.09216958830697 -1.65075e-06 1.71843e-06 DIIS @DF-RHF iter 8: -115.09216972943659 -1.41130e-07 4.07966e-07 DIIS @DF-RHF iter 9: -115.09216973820773 -8.77114e-09 7.60185e-08 DIIS @DF-RHF iter 10: -115.09216973848575 -2.78021e-10 1.62246e-08 DIIS @DF-RHF iter 11: -115.09216973849806 -1.23066e-11 3.00329e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.557710 2A -11.269989 3A -1.354617 4A -0.927534 5A -0.689455 6A -0.621869 7A -0.591968 8A -0.504776 9A -0.452515 Virtual: 10A 0.025844 11A 0.035287 12A 0.041185 13A 0.043783 14A 0.055700 15A 0.059899 16A 0.064889 17A 0.077296 18A 0.105787 19A 0.109039 20A 0.116657 21A 0.120487 22A 0.128212 23A 0.135648 24A 0.145800 25A 0.151199 26A 0.167523 27A 0.172261 28A 0.182596 29A 0.196907 30A 0.204784 31A 0.218154 32A 0.229404 33A 0.245091 34A 0.252315 35A 0.270674 36A 0.272540 37A 0.293438 38A 0.296371 39A 0.301589 40A 0.304386 41A 0.308133 42A 0.320546 43A 0.326039 44A 0.333587 45A 0.335588 46A 0.349981 47A 0.352638 48A 0.364316 49A 0.376136 50A 0.380354 51A 0.392010 52A 0.405262 53A 0.409305 54A 0.409955 55A 0.418193 56A 0.429209 57A 0.434906 58A 0.441677 59A 0.445215 60A 0.452424 61A 0.462591 62A 0.466529 63A 0.472984 64A 0.491663 65A 0.496953 66A 0.503585 67A 0.512823 68A 0.518792 69A 0.523837 70A 0.530303 71A 0.545128 72A 0.552468 73A 0.567348 74A 0.591181 75A 0.604585 76A 0.618778 77A 0.647017 78A 0.665045 79A 0.670793 80A 0.690974 81A 0.701459 82A 0.717406 83A 0.736689 84A 0.781750 85A 0.786991 86A 0.795640 87A 0.809908 88A 0.822190 89A 0.847640 90A 0.856101 91A 0.871359 92A 0.880433 93A 0.885131 94A 0.899862 95A 0.908508 96A 0.931770 97A 0.937000 98A 0.945731 99A 0.952375 100A 0.959604 101A 0.972154 102A 0.981216 103A 0.986671 104A 0.996935 105A 1.007092 106A 1.015423 107A 1.032303 108A 1.037003 109A 1.048917 110A 1.050017 111A 1.064301 112A 1.074049 113A 1.079022 114A 1.084247 115A 1.099721 116A 1.108385 117A 1.112367 118A 1.119036 119A 1.128109 120A 1.139990 121A 1.145783 122A 1.152344 123A 1.160994 124A 1.181089 125A 1.190455 126A 1.192606 127A 1.195091 128A 1.211423 129A 1.218854 130A 1.228341 131A 1.234645 132A 1.255169 133A 1.264060 134A 1.278793 135A 1.288966 136A 1.303306 137A 1.319642 138A 1.334162 139A 1.359759 140A 1.369481 141A 1.377449 142A 1.404944 143A 1.420630 144A 1.431107 145A 1.435877 146A 1.439906 147A 1.483570 148A 1.505345 149A 1.528608 150A 1.550864 151A 1.564021 152A 1.582970 153A 1.596266 154A 1.625675 155A 1.649873 156A 1.657082 157A 1.672085 158A 1.677272 159A 1.688157 160A 1.699918 161A 1.711984 162A 1.719057 163A 1.730253 164A 1.766926 165A 1.780840 166A 1.804075 167A 1.814966 168A 1.828116 169A 1.852661 170A 1.874797 171A 1.884191 172A 1.889285 173A 1.904973 174A 1.918958 175A 1.952370 176A 1.963122 177A 1.992337 178A 2.008092 179A 2.051148 180A 2.061679 181A 2.068832 182A 2.095327 183A 2.107276 184A 2.114294 185A 2.134236 186A 2.154186 187A 2.186898 188A 2.202815 189A 2.209402 190A 2.221933 191A 2.264609 192A 2.278166 193A 2.319801 194A 2.346591 195A 2.429311 196A 2.436490 197A 2.483708 198A 2.501293 199A 2.543148 200A 2.586188 201A 2.614422 202A 2.645278 203A 2.651895 204A 2.698433 205A 2.709745 206A 2.733164 207A 2.762772 208A 2.779466 209A 2.804727 210A 2.827293 211A 2.871459 212A 2.899521 213A 2.927046 214A 2.931622 215A 2.963039 216A 3.008955 217A 3.052869 218A 3.059535 219A 3.090317 220A 3.114149 221A 3.164273 222A 3.298962 223A 3.344085 224A 3.373024 225A 3.412127 226A 3.416993 227A 3.456416 228A 3.504803 229A 3.517487 230A 3.570648 231A 3.586822 232A 3.612800 233A 3.639251 234A 3.663715 235A 3.691918 236A 3.711535 237A 3.748933 238A 3.769673 239A 3.863067 240A 3.900747 241A 3.917769 242A 3.967071 243A 4.000101 244A 4.023417 245A 4.041999 246A 4.085957 247A 4.110462 248A 4.116334 249A 4.128143 250A 4.165209 251A 4.172032 252A 4.188444 253A 4.220038 254A 4.221299 255A 4.226322 256A 4.280558 257A 4.316922 258A 4.325537 259A 4.399398 260A 4.444325 261A 4.471565 262A 4.508688 263A 4.516699 264A 4.541372 265A 4.549038 266A 4.569297 267A 4.579034 268A 4.607834 269A 4.624866 270A 4.681812 271A 4.696495 272A 4.700092 273A 4.726648 274A 4.757890 275A 4.782908 276A 4.793766 277A 4.823441 278A 4.835717 279A 4.860925 280A 4.889018 281A 4.932127 282A 4.985067 283A 5.009457 284A 5.031196 285A 5.049076 286A 5.067483 287A 5.097206 288A 5.125623 289A 5.150140 290A 5.155507 291A 5.183515 292A 5.242107 293A 5.287276 294A 5.314270 295A 5.336819 296A 5.358265 297A 5.374379 298A 5.425134 299A 5.442637 300A 5.476141 301A 5.499422 302A 5.507620 303A 5.537811 304A 5.570564 305A 5.601890 306A 5.617032 307A 5.642111 308A 5.700792 309A 5.745036 310A 5.780101 311A 5.853865 312A 5.867933 313A 5.887560 314A 6.080201 315A 6.130540 316A 6.137707 317A 6.197253 318A 6.216697 319A 6.240000 320A 6.254111 321A 6.341120 322A 6.481438 323A 6.548495 324A 6.649906 325A 6.669778 326A 6.702987 327A 6.807037 328A 6.824772 329A 6.995080 330A 7.111378 331A 7.125445 332A 7.195333 333A 7.309610 334A 7.345930 335A 7.413880 336A 7.504626 337A 7.549413 338A 7.575338 339A 7.728958 340A 7.755063 341A 7.816032 342A 7.836592 343A 7.903816 344A 7.920467 345A 7.966564 346A 8.090385 347A 8.132534 348A 8.200536 349A 8.210969 350A 8.261155 351A 8.431687 352A 8.605684 353A 8.654425 354A 8.997253 355A 9.898593 356A 10.072726 357A 10.424575 358A 10.430346 359A 10.646102 360A 11.052855 361A 11.919222 362A 12.378520 363A 13.197247 364A 14.331519 365A 16.185513 366A 18.012750 367A 52.912347 368A 67.008051 Final Occupation by Irrep: A DOCC [ 9 ] Energy converged. @DF-RHF Final Energy: -115.09216973849806 => Energetics <= Nuclear Repulsion Energy = 40.2984266325928502 One-Electron Energy = -236.8403290274655433 Two-Electron Energy = 81.4497326563746356 Total Energy = -115.0921697384980575 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: 56.8761 Y: 10.7916 Z: 9.2782 Electronic Dipole Moment: [e a0] X: -56.4063 Y: -10.3031 Z: -9.0516 Dipole Moment: [e a0] X: 0.4698 Y: 0.4884 Z: 0.2267 Total: 0.7146 Dipole Moment: [D] X: 1.1941 Y: 1.2415 Z: 0.5762 Total: 1.8164 *** tstop() called on john-Precision-T5600 at Fri Jul 27 15:15:59 2018 Module time: user time = 49.47 seconds = 0.82 minutes system time = 3.97 seconds = 0.07 minutes total time = 14 seconds = 0.23 minutes Total time: user time = 188.81 seconds = 3.15 minutes system time = 14.75 seconds = 0.25 minutes total time = 56 seconds = 0.93 minutes *** tstart() called on john-Precision-T5600 *** at Fri Jul 27 15:15:59 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 7 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2, 4-6, 8, 10-12 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 3, 9 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: 224 Number of basis function: 792 Number of Cartesian functions: 984 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 368, NAUX = 792 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 9 7 359 359 0 -------------------------------------------------------- Will attempt to load fitting metric from file 97. ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -115.0921697384980575 [Eh] Singles Energy = -0.0000000000000520 [Eh] Same-Spin Energy = -0.1000961224755399 [Eh] Opposite-Spin Energy = -0.3372070031399000 [Eh] Correlation Energy = -0.4373031256154919 [Eh] Total Energy = -115.5294728641135436 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0333653741585133 [Eh] SCS Opposite-Spin Energy = -0.4046484037678800 [Eh] SCS Correlation Energy = -0.4380137779264453 [Eh] SCS Total Energy = -115.5301835164245006 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Fri Jul 27 15:16:01 2018 Module time: user time = 8.85 seconds = 0.15 minutes system time = 0.36 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 197.67 seconds = 3.29 minutes system time = 15.11 seconds = 0.25 minutes total time = 58 seconds = 0.97 minutes Constructing Basis Sets for SAPT... => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 7 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2, 4-6, 8, 10-12 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 3, 9 entry C line 148 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT2+(3)DMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< exec(content) File "", line 43, 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: 0:00:59.06 *** Psi4 encountered an error. Buy a developer more coffee! *** Resources and help at github.com/psi4/psi4.