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December 13, 2012 22:50
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| ----------------------------------------------------------------------- | |
| PSI4: An Open-Source Ab Initio Electronic Structure Package | |
| PSI 4.0.0-beta3 Driver | |
| Git: Rev 234c0335e5e016f26806d422d91aa94f66fb89ef | |
| J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, | |
| F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, | |
| M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl, | |
| W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, | |
| and T. D. Crawford, WIREs Comput. Mol. Sci., (2011) (doi: 10.1002/wcms.93) | |
| Additional Contributions by | |
| A. E. DePrince, M. Saitow, U. Bozkaya, A. Yu. Sokolov | |
| ----------------------------------------------------------------------- | |
| Process ID: 12691 | |
| PSI4DATADIR: /theoryfs2/ds/cdsgroup/psi4-install/psi4.0b3_mkl/share/psi | |
| Using LocalCommunicator (Number of processes = 1) | |
| Memory level set to 256.000 MB | |
| ==> Input File <== | |
| -------------------------------------------------------------------------- | |
| # set NBC1 index MeMe-5.8 Methane Dimer at 5.8 A | |
| molecule dimer { | |
| 0 1 | |
| C | |
| H 1 CH2 | |
| H 1 CH2 2 HCH | |
| H 1 CH2 2 HCH 3 120.0 | |
| H 1 CH2 2 HCH 3 240.0 | |
| -- | |
| 0 1 | |
| C 1 R 2 180.0 4 120.0 | |
| H 6 CH2 2 180.0 4 120.0 | |
| H 6 CH2 7 HCH 3 180.0 | |
| H 6 CH2 7 HCH 4 180.0 | |
| H 6 CH2 7 HCH 5 180.0 | |
| CH2 = 1.099503 | |
| HCH = 109.471209 | |
| R = 5.8 | |
| units angstrom | |
| no_reorient | |
| symmetry c1 | |
| } | |
| memory 1600 MB | |
| set globals { | |
| basis aug-cc-pVQZ | |
| scf_type df | |
| df_basis_scf aug-cc-pVQZ-JKFIT | |
| df_basis_sapt aug-cc-pVQZ-RI | |
| diis true | |
| maxiter 200 | |
| e_convergence 8 | |
| guess sad | |
| freeze_core small | |
| print 1 | |
| } | |
| energy('sapt0') | |
| print_variables() | |
| -------------------------------------------------------------------------- | |
| Memory set to 1.600 GiB by Python script. | |
| //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// | |
| // Dimer HF // | |
| //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<// | |
| *** tstart() called on ds20 | |
| *** at Thu Dec 13 17:29:51 2012 | |
| --------------------------------------------------------- | |
| SCF | |
| by Justin Turney, Rob Parrish, and Andy Simmonett | |
| RHF Reference | |
| 4 Threads, 1600 MiB Core | |
| --------------------------------------------------------- | |
| ==> Geometry <== | |
| Molecular point group: c1 | |
| Full point group: D3d | |
| Geometry (in Angstrom), charge = 0, multiplicity = 1: | |
| Center X Y Z | |
| ------------ ----------------- ----------------- ----------------- | |
| C 0.000000000000 0.000000000000 0.000000000000 | |
| H 0.000000000000 0.000000000000 1.099503000000 | |
| H 0.000000000000 1.036621444068 -0.366500789503 | |
| H 0.897740504671 -0.518310722034 -0.366500789503 | |
| H -0.897740504671 -0.518310722034 -0.366500789503 | |
| C 0.000000000000 -0.000000000000 -5.800000000000 | |
| H 0.000000000000 -0.000000000000 -6.899503000000 | |
| H 0.000000000000 -1.036621444068 -5.433499210497 | |
| H -0.897740504671 0.518310722034 -5.433499210497 | |
| H 0.897740504671 0.518310722034 -5.433499210497 | |
| Running in c1 symmetry. | |
| Nuclear repulsion = 35.737465954646140 | |
| Charge = 0 | |
| Multiplicity = 1 | |
| Electrons = 20 | |
| Nalpha = 10 | |
| Nbeta = 10 | |
| ==> 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-06 | |
| Integral threshold = 0.00e+00 | |
| ==> Primary Basis <== | |
| Basis Set: AUG-CC-PVQZ | |
| Number of shells: 152 | |
| Number of basis function: 528 | |
| Number of Cartesian functions: 650 | |
| Spherical Harmonics?: true | |
| Max angular momentum: 4 | |
| ==> Pre-Iterations <== | |
| ------------------------------------------------------- | |
| Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc | |
| ------------------------------------------------------- | |
| A 528 528 0 0 0 0 | |
| ------------------------------------------------------- | |
| Total 528 528 10 10 10 0 | |
| ------------------------------------------------------- | |
| ==> Integral Setup <== | |
| OEINTS: Wrapper to libmints. | |
| by Justin Turney | |
| Calculation information: | |
| Number of atoms: 10 | |
| Number of AO shells: 152 | |
| Number of SO shells: 152 | |
| Number of primitives: 204 | |
| Number of atomic orbitals: 650 | |
| Number of basis functions: 528 | |
| Number of irreps: 1 | |
| Number of functions per irrep: [ 528 ] | |
| Overlap, kinetic, potential, dipole, and quadrupole integrals | |
| stored in file 35. | |
| ==> DFJK: Density-Fitted J/K Matrices <== | |
| J tasked: Yes | |
| K tasked: Yes | |
| wK tasked: No | |
| OpenMP threads: 4 | |
| Integrals threads: 4 | |
| Memory (MB): 1144 | |
| Algorithm: Core | |
| Integral Cache: SAVE | |
| Schwarz Cutoff: 0E+00 | |
| Fitting Condition: 1E-12 | |
| => Auxiliary Basis Set <= | |
| Basis Set: aug-cc-pVQZ-JKFIT | |
| Number of shells: 212 | |
| Number of basis function: 892 | |
| Number of Cartesian functions: 1204 | |
| Spherical Harmonics?: true | |
| Max angular momentum: 5 | |
| Minimum eigenvalue in the overlap matrix is 1.7205336137E-05. | |
| Using Symmetric Orthogonalization. | |
| SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. | |
| Initial RHF energy: -51.45798529478571 | |
| ==> Iterations <== | |
| Total Energy Delta E Density RMS | |
| @RHF iter 0: -80.56691472979129 -2.91089e+01 0.00000e+00 | |
| @RHF iter 1: -80.37991611668242 1.86999e-01 1.45907e-03 | |
| @RHF iter 2: -80.42574468709255 -4.58286e-02 2.73717e-04 DIIS | |
| @RHF iter 3: -80.43032233828615 -4.57765e-03 8.37430e-05 DIIS | |
| @RHF iter 4: -80.43096548353931 -6.43145e-04 3.88905e-05 DIIS | |
| @RHF iter 5: -80.43100274001017 -3.72565e-05 1.09549e-05 DIIS | |
| @RHF iter 6: -80.43100449646302 -1.75645e-06 3.00960e-06 DIIS | |
| @RHF iter 7: -80.43100453971435 -4.32513e-08 4.20933e-07 DIIS | |
| @RHF iter 8: -80.43100454050625 -7.91900e-10 8.42835e-08 DIIS | |
| ==> Post-Iterations <== | |
| Orbital Energies (a.u.) | |
| ----------------------- | |
| Doubly Occupied: | |
| 1A -11.211003 2A -11.211003 3A -0.938230 | |
| 4A -0.938185 5A -0.542277 6A -0.542160 | |
| 7A -0.542160 8A -0.542049 9A -0.542049 | |
| 10A -0.541934 | |
| Virtual: | |
| 11A 0.024824 12A 0.033439 13A 0.041302 | |
| 14A 0.041302 15A 0.045902 16A 0.056592 | |
| 17A 0.056592 18A 0.066626 19A 0.099481 | |
| 20A 0.099481 21A 0.102001 22A 0.114275 | |
| 23A 0.114275 24A 0.127999 25A 0.130721 | |
| 26A 0.159887 27A 0.170680 28A 0.170680 | |
| 29A 0.188634 30A 0.192169 31A 0.192169 | |
| 32A 0.197708 33A 0.197708 34A 0.225599 | |
| 35A 0.225599 36A 0.232076 37A 0.236775 | |
| 38A 0.261353 39A 0.263430 40A 0.263430 | |
| 41A 0.271165 42A 0.271379 43A 0.271379 | |
| 44A 0.277902 45A 0.277902 46A 0.282036 | |
| 47A 0.282036 48A 0.285096 49A 0.289271 | |
| 50A 0.306460 51A 0.315818 52A 0.315818 | |
| 53A 0.332329 54A 0.339534 55A 0.339534 | |
| 56A 0.340739 57A 0.364962 58A 0.375245 | |
| 59A 0.388305 60A 0.388305 61A 0.390541 | |
| 62A 0.390541 63A 0.399510 64A 0.399510 | |
| 65A 0.424705 66A 0.426118 67A 0.426118 | |
| 68A 0.452384 69A 0.546897 70A 0.546897 | |
| 71A 0.547594 72A 0.547594 73A 0.549908 | |
| 74A 0.567517 75A 0.567517 76A 0.586464 | |
| 77A 0.592724 78A 0.592724 79A 0.612592 | |
| 80A 0.630770 81A 0.674955 82A 0.680517 | |
| 83A 0.680517 84A 0.686789 85A 0.698997 | |
| 86A 0.698997 87A 0.705443 88A 0.710594 | |
| 89A 0.710594 90A 0.717305 91A 0.717305 | |
| 92A 0.732926 93A 0.738659 94A 0.740036 | |
| 95A 0.740036 96A 0.748278 97A 0.750300 | |
| 98A 0.755902 99A 0.755902 100A 0.764249 | |
| 101A 0.764249 102A 0.765604 103A 0.777945 | |
| 104A 0.777945 105A 0.788471 106A 0.796494 | |
| 107A 0.796494 108A 0.813463 109A 0.828847 | |
| 110A 0.834290 111A 0.839951 112A 0.839951 | |
| 113A 0.881002 114A 0.881002 115A 0.887263 | |
| 116A 0.894102 117A 0.894102 118A 0.895798 | |
| 119A 0.917584 120A 0.917584 121A 0.920979 | |
| 122A 0.920979 123A 0.925541 124A 0.988070 | |
| 125A 0.988070 126A 0.994366 127A 1.012817 | |
| 128A 1.012817 129A 1.055401 130A 1.072054 | |
| 131A 1.072054 132A 1.074579 133A 1.074579 | |
| 134A 1.084351 135A 1.131042 136A 1.134587 | |
| 137A 1.145959 138A 1.145959 139A 1.148324 | |
| 140A 1.166400 141A 1.166400 142A 1.202095 | |
| 143A 1.230416 144A 1.230416 145A 1.236569 | |
| 146A 1.241226 147A 1.241226 148A 1.307300 | |
| 149A 1.366656 150A 1.367024 151A 1.371461 | |
| 152A 1.371461 153A 1.391808 154A 1.391808 | |
| 155A 1.490451 156A 1.490451 157A 1.494202 | |
| 158A 1.494202 159A 1.494269 160A 1.498831 | |
| 161A 1.522801 162A 1.538791 163A 1.549300 | |
| 164A 1.549300 165A 1.577771 166A 1.577771 | |
| 167A 1.591891 168A 1.654360 169A 1.656611 | |
| 170A 1.656611 171A 1.673185 172A 1.673185 | |
| 173A 1.814250 174A 1.814250 175A 1.822280 | |
| 176A 1.825794 177A 1.825794 178A 1.827188 | |
| 179A 1.837051 180A 1.847941 181A 1.847941 | |
| 182A 1.855927 183A 1.860871 184A 1.860871 | |
| 185A 1.878886 186A 1.893614 187A 1.894367 | |
| 188A 1.894367 189A 1.904198 190A 1.904198 | |
| 191A 1.908369 192A 1.913522 193A 1.913522 | |
| 194A 1.921608 195A 1.923917 196A 1.923917 | |
| 197A 1.959795 198A 1.984385 199A 1.990888 | |
| 200A 1.990888 201A 1.995950 202A 1.995950 | |
| 203A 1.996735 204A 2.009906 205A 2.009906 | |
| 206A 2.014398 207A 2.037125 208A 2.037125 | |
| 209A 2.079109 210A 2.079109 211A 2.086183 | |
| 212A 2.096999 213A 2.096999 214A 2.103254 | |
| 215A 2.111002 216A 2.111002 217A 2.111611 | |
| 218A 2.123186 219A 2.123186 220A 2.129847 | |
| 221A 2.146752 222A 2.147249 223A 2.181838 | |
| 224A 2.240583 225A 2.241430 226A 2.241430 | |
| 227A 2.243521 228A 2.248324 229A 2.248324 | |
| 230A 2.272743 231A 2.292990 232A 2.292990 | |
| 233A 2.293811 234A 2.293811 235A 2.302587 | |
| 236A 2.318060 237A 2.402836 238A 2.402836 | |
| 239A 2.408756 240A 2.408756 241A 2.427878 | |
| 242A 2.443291 243A 2.643136 244A 2.649118 | |
| 245A 2.650027 246A 2.650027 247A 2.655821 | |
| 248A 2.655821 249A 2.671914 250A 2.671914 | |
| 251A 2.673161 252A 2.673161 253A 2.781934 | |
| 254A 2.782581 255A 2.784425 256A 2.784425 | |
| 257A 2.786378 258A 2.786378 259A 2.788820 | |
| 260A 2.790131 261A 2.793005 262A 2.793005 | |
| 263A 2.799067 264A 2.799067 265A 2.811508 | |
| 266A 2.844591 267A 2.986243 268A 2.986243 | |
| 269A 2.989068 270A 2.989068 271A 3.000101 | |
| 272A 3.002146 273A 3.002146 274A 3.022747 | |
| 275A 3.022747 276A 3.066602 277A 3.123724 | |
| 278A 3.123724 279A 3.124292 280A 3.129215 | |
| 281A 3.129215 282A 3.138593 283A 3.188558 | |
| 284A 3.197122 285A 3.360043 286A 3.360043 | |
| 287A 3.371073 288A 3.371073 289A 3.646116 | |
| 290A 3.652217 291A 3.652217 292A 3.666337 | |
| 293A 3.666337 294A 3.670993 295A 3.672297 | |
| 296A 3.672297 297A 3.682245 298A 3.682245 | |
| 299A 3.683328 300A 3.692416 301A 3.853221 | |
| 302A 3.868117 303A 3.870165 304A 3.870558 | |
| 305A 3.870682 306A 3.870682 307A 3.892043 | |
| 308A 3.892043 309A 3.982891 310A 3.982891 | |
| 311A 3.983349 312A 3.983349 313A 3.986975 | |
| 314A 3.996421 315A 4.117572 316A 4.117572 | |
| 317A 4.120344 318A 4.120344 319A 4.129304 | |
| 320A 4.132555 321A 4.160169 322A 4.170385 | |
| 323A 4.260996 324A 4.260996 325A 4.264979 | |
| 326A 4.264979 327A 4.288635 328A 4.288635 | |
| 329A 4.292231 330A 4.292231 331A 4.294489 | |
| 332A 4.299734 333A 4.299734 334A 4.313852 | |
| 335A 4.313852 336A 4.330792 337A 4.690442 | |
| 338A 4.690442 339A 4.691791 340A 4.699004 | |
| 341A 4.699004 342A 4.724972 343A 4.916441 | |
| 344A 4.916441 345A 4.916831 346A 4.917852 | |
| 347A 4.930918 348A 4.930918 349A 5.136334 | |
| 350A 5.153185 351A 6.072951 352A 6.072951 | |
| 353A 6.073984 354A 6.073984 355A 6.190819 | |
| 356A 6.190819 357A 6.197822 358A 6.197822 | |
| 359A 6.209660 360A 6.245453 361A 6.246169 | |
| 362A 6.247762 363A 6.247762 364A 6.253815 | |
| 365A 6.254463 366A 6.254463 367A 6.483791 | |
| 368A 6.500850 369A 6.720493 370A 6.720553 | |
| 371A 6.774632 372A 6.776118 373A 6.776707 | |
| 374A 6.776707 375A 6.787913 376A 6.787913 | |
| 377A 6.852351 378A 6.852351 379A 6.852357 | |
| 380A 6.852357 381A 6.854194 382A 6.856545 | |
| 383A 6.865194 384A 6.868423 385A 6.868423 | |
| 386A 6.871650 387A 6.871650 388A 6.872952 | |
| 389A 6.945200 390A 6.948364 391A 6.948364 | |
| 392A 6.949168 393A 6.949168 394A 6.951729 | |
| 395A 7.186017 396A 7.186017 397A 7.187806 | |
| 398A 7.188837 399A 7.188837 400A 7.202498 | |
| 401A 7.365413 402A 7.368522 403A 7.505151 | |
| 404A 7.511560 405A 7.574648 406A 7.584027 | |
| 407A 7.584027 408A 7.585490 409A 7.585490 | |
| 410A 7.606170 411A 7.771523 412A 7.771523 | |
| 413A 7.778392 414A 7.778392 415A 7.811718 | |
| 416A 7.812201 417A 7.812201 418A 7.813509 | |
| 419A 7.817395 420A 7.817395 421A 7.830606 | |
| 422A 7.830606 423A 7.831491 424A 7.831491 | |
| 425A 7.837299 426A 7.838595 427A 8.026414 | |
| 428A 8.026414 429A 8.031505 430A 8.031505 | |
| 431A 8.424175 432A 8.424280 433A 8.463032 | |
| 434A 8.463032 435A 8.463281 436A 8.463281 | |
| 437A 8.473280 438A 8.477104 439A 8.554359 | |
| 440A 8.554359 441A 8.558971 442A 8.558971 | |
| 443A 8.616268 444A 8.616268 445A 8.618243 | |
| 446A 8.621327 447A 8.621327 448A 8.628446 | |
| 449A 9.071231 450A 9.071326 451A 9.071389 | |
| 452A 9.071389 453A 9.075564 454A 9.075564 | |
| 455A 9.171530 456A 9.171530 457A 9.176830 | |
| 458A 9.176830 459A 9.178294 460A 9.198520 | |
| 461A 9.236592 462A 9.239179 463A 9.239179 | |
| 464A 9.242227 465A 9.242227 466A 9.243352 | |
| 467A 9.383425 468A 9.385605 469A 9.385605 | |
| 470A 9.402163 471A 9.402163 472A 9.426215 | |
| 473A 9.594631 474A 9.594631 475A 9.603478 | |
| 476A 9.603478 477A 9.692411 478A 9.709324 | |
| 479A 9.886337 480A 9.886337 481A 9.888613 | |
| 482A 9.888613 483A 10.007499 484A 10.007923 | |
| 485A 10.007923 486A 10.012508 487A 10.024614 | |
| 488A 10.024614 489A 10.218530 490A 10.218530 | |
| 491A 10.221392 492A 10.221392 493A 10.228686 | |
| 494A 10.228686 495A 10.231908 496A 10.231908 | |
| 497A 10.235141 498A 10.257297 499A 10.507066 | |
| 500A 10.507066 501A 10.507432 502A 10.507432 | |
| 503A 10.511534 504A 10.512029 505A 10.844616 | |
| 506A 10.850814 507A 10.915838 508A 10.924696 | |
| 509A 10.924696 510A 10.933158 511A 10.933158 | |
| 512A 10.953500 513A 11.425006 514A 11.425949 | |
| 515A 11.428663 516A 11.428663 517A 11.429355 | |
| 518A 11.429355 519A 13.053945 520A 13.058839 | |
| 521A 13.058839 522A 13.073606 523A 13.073606 | |
| 524A 13.099250 525A 13.788511 526A 13.791984 | |
| 527A 29.401571 528A 29.438743 | |
| Final Occupation by Irrep: | |
| A | |
| DOCC [ 10 ] | |
| Energy converged. | |
| @RHF Final Energy: -80.43100454050625 | |
| => Energetics <= | |
| Nuclear Repulsion Energy = 35.7374659546461402 | |
| One-Electron Energy = -177.2348403543105064 | |
| Two-Electron Energy = 61.0663698591578026 | |
| DFT Exchange-Correlation Energy = 0.0000000000000000 | |
| Empirical Dispersion Energy = 0.0000000000000000 | |
| Total Energy = -80.4310045405065495 | |
| Properties computed using the SCF density matrix | |
| Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr | |
| ==> Properties <== | |
| Nuclear Dipole Moment: (a.u.) | |
| X: 0.0000 Y: -0.0000 Z: -109.6041 | |
| Electronic Dipole Moment: (a.u.) | |
| X: 0.0000 Y: 0.0000 Z: 109.6041 | |
| Dipole Moment: (a.u.) | |
| X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 | |
| Dipole Moment: (Debye) | |
| X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 | |
| Saving occupied orbitals to File 180. | |
| Saving SAPT 2-DIMER file. | |
| *** tstop() called on ds20 at Thu Dec 13 17:30:37 2012 | |
| Module time: | |
| user time = 85.42 seconds = 1.42 minutes | |
| system time = 1.34 seconds = 0.02 minutes | |
| total time = 46 seconds = 0.77 minutes | |
| Total time: | |
| user time = 85.42 seconds = 1.42 minutes | |
| system time = 1.34 seconds = 0.02 minutes | |
| total time = 46 seconds = 0.77 minutes | |
| //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// | |
| // Monomer A HF // | |
| //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<// | |
| *** tstart() called on ds20 | |
| *** at Thu Dec 13 17:30:37 2012 | |
| --------------------------------------------------------- | |
| SCF | |
| by Justin Turney, Rob Parrish, and Andy Simmonett | |
| RHF Reference | |
| 4 Threads, 1600 MiB Core | |
| --------------------------------------------------------- | |
| ==> Geometry <== | |
| Molecular point group: c1 | |
| Full point group: S6 | |
| Geometry (in Angstrom), charge = 0, multiplicity = 1: | |
| Center X Y Z | |
| ------------ ----------------- ----------------- ----------------- | |
| C 0.000000000000 0.000000000000 2.900000000000 | |
| H 0.000000000000 0.000000000000 3.999503000000 | |
| H 0.000000000000 1.036621444068 2.533499210497 | |
| H 0.897740504671 -0.518310722034 2.533499210497 | |
| H -0.897740504671 -0.518310722034 2.533499210497 | |
| C(Gh) 0.000000000000 0.000000000000 -2.900000000000 | |
| H(Gh) 0.000000000000 0.000000000000 -3.999503000000 | |
| H(Gh) 0.000000000000 -1.036621444068 -2.533499210497 | |
| H(Gh) -0.897740504671 0.518310722034 -2.533499210497 | |
| H(Gh) 0.897740504671 0.518310722034 -2.533499210497 | |
| Running in c1 symmetry. | |
| Nuclear repulsion = 13.319267180711472 | |
| 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-06 | |
| Integral threshold = 0.00e+00 | |
| ==> Primary Basis <== | |
| Basis Set: AUG-CC-PVQZ | |
| Number of shells: 152 | |
| Number of basis function: 528 | |
| Number of Cartesian functions: 650 | |
| Spherical Harmonics?: true | |
| Max angular momentum: 4 | |
| ==> Pre-Iterations <== | |
| ------------------------------------------------------- | |
| Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc | |
| ------------------------------------------------------- | |
| A 528 528 0 0 0 0 | |
| ------------------------------------------------------- | |
| Total 528 528 5 5 5 0 | |
| ------------------------------------------------------- | |
| ==> Integral Setup <== | |
| OEINTS: Wrapper to libmints. | |
| by Justin Turney | |
| Calculation information: | |
| Number of atoms: 10 | |
| Number of AO shells: 152 | |
| Number of SO shells: 152 | |
| Number of primitives: 204 | |
| Number of atomic orbitals: 650 | |
| Number of basis functions: 528 | |
| Number of irreps: 1 | |
| Number of functions per irrep: [ 528 ] | |
| Overlap, kinetic, potential, dipole, and quadrupole integrals | |
| stored in file 35. | |
| ==> DFJK: Density-Fitted J/K Matrices <== | |
| J tasked: Yes | |
| K tasked: Yes | |
| wK tasked: No | |
| OpenMP threads: 4 | |
| Integrals threads: 4 | |
| Memory (MB): 1144 | |
| Algorithm: Core | |
| Integral Cache: LOAD | |
| Schwarz Cutoff: 0E+00 | |
| Fitting Condition: 1E-12 | |
| => Auxiliary Basis Set <= | |
| Basis Set: aug-cc-pVQZ-JKFIT | |
| Number of shells: 212 | |
| Number of basis function: 892 | |
| Number of Cartesian functions: 1204 | |
| Spherical Harmonics?: true | |
| Max angular momentum: 5 | |
| Minimum eigenvalue in the overlap matrix is 1.7205336137E-05. | |
| Using Symmetric Orthogonalization. | |
| SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. | |
| Initial RHF energy: -25.72962530833635 | |
| ==> Iterations <== | |
| Total Energy Delta E Density RMS | |
| @RHF iter 0: -40.28278577721337 -1.45532e+01 0.00000e+00 | |
| @RHF iter 1: -40.19212790827455 9.06579e-02 1.03420e-03 | |
| @RHF iter 2: -40.21283046887246 -2.07026e-02 1.81321e-04 DIIS | |
| @RHF iter 3: -40.21517758257295 -2.34711e-03 6.13896e-05 DIIS | |
| @RHF iter 4: -40.21548915639551 -3.11574e-04 2.63477e-05 DIIS | |
| @RHF iter 5: -40.21550361987799 -1.44635e-05 7.23451e-06 DIIS | |
| @RHF iter 6: -40.21550400693036 -3.87052e-07 1.30566e-06 DIIS | |
| @RHF iter 7: -40.21550401900971 -1.20793e-08 1.92953e-07 DIIS | |
| @RHF iter 8: -40.21550401923206 -2.22357e-10 5.20657e-08 DIIS | |
| ==> Post-Iterations <== | |
| Orbital Energies (a.u.) | |
| ----------------------- | |
| Doubly Occupied: | |
| 1A -11.211154 2A -0.938363 3A -0.542259 | |
| 4A -0.542259 5A -0.542259 | |
| Virtual: | |
| 6A 0.020276 7A 0.031448 8A 0.039934 | |
| 9A 0.039934 10A 0.044660 11A 0.055665 | |
| 12A 0.055665 13A 0.064749 14A 0.089104 | |
| 15A 0.097728 16A 0.097728 17A 0.106648 | |
| 18A 0.111395 19A 0.111395 20A 0.129169 | |
| 21A 0.151717 22A 0.171195 23A 0.171195 | |
| 24A 0.188518 25A 0.188518 26A 0.194619 | |
| 27A 0.201981 28A 0.201981 29A 0.227099 | |
| 30A 0.232747 31A 0.232747 32A 0.235127 | |
| 33A 0.243674 34A 0.257042 35A 0.257042 | |
| 36A 0.264481 37A 0.270492 38A 0.270492 | |
| 39A 0.272333 40A 0.275544 41A 0.275544 | |
| 42A 0.281215 43A 0.281215 44A 0.287132 | |
| 45A 0.290715 46A 0.290843 47A 0.316998 | |
| 48A 0.316998 49A 0.336285 50A 0.345096 | |
| 51A 0.345096 52A 0.359516 53A 0.390582 | |
| 54A 0.390582 55A 0.392511 56A 0.394073 | |
| 57A 0.394073 58A 0.410234 59A 0.410234 | |
| 60A 0.430807 61A 0.430807 62A 0.430856 | |
| 63A 0.459602 64A 0.492712 65A 0.545123 | |
| 66A 0.545123 67A 0.548859 68A 0.549464 | |
| 69A 0.549464 70A 0.575332 71A 0.575332 | |
| 72A 0.580746 73A 0.626577 74A 0.644483 | |
| 75A 0.644483 76A 0.679576 77A 0.684799 | |
| 78A 0.684799 79A 0.699960 80A 0.707483 | |
| 81A 0.707483 82A 0.709892 83A 0.710191 | |
| 84A 0.716416 85A 0.716416 86A 0.730572 | |
| 87A 0.730572 88A 0.737523 89A 0.746465 | |
| 90A 0.746936 91A 0.746936 92A 0.765914 | |
| 93A 0.768869 94A 0.768869 95A 0.775164 | |
| 96A 0.775164 97A 0.787343 98A 0.791484 | |
| 99A 0.801193 100A 0.801193 101A 0.818119 | |
| 102A 0.829386 103A 0.841383 104A 0.841383 | |
| 105A 0.859057 106A 0.859057 107A 0.882290 | |
| 108A 0.886153 109A 0.886153 110A 0.889377 | |
| 111A 0.901013 112A 0.901013 113A 0.903162 | |
| 114A 0.920441 115A 0.920441 116A 0.926097 | |
| 117A 0.930980 118A 0.930980 119A 0.941863 | |
| 120A 1.001717 121A 1.001717 122A 1.015712 | |
| 123A 1.061357 124A 1.071214 125A 1.071214 | |
| 126A 1.074514 127A 1.074514 128A 1.086463 | |
| 129A 1.086463 130A 1.089219 131A 1.092585 | |
| 132A 1.119917 133A 1.119917 134A 1.151289 | |
| 135A 1.158052 136A 1.158052 137A 1.168392 | |
| 138A 1.234793 139A 1.234793 140A 1.246831 | |
| 141A 1.246831 142A 1.247574 143A 1.295057 | |
| 144A 1.366719 145A 1.380771 146A 1.380771 | |
| 147A 1.403718 148A 1.461916 149A 1.476930 | |
| 150A 1.476930 151A 1.493007 152A 1.493007 | |
| 153A 1.496338 154A 1.531299 155A 1.559731 | |
| 156A 1.559731 157A 1.588204 158A 1.592015 | |
| 159A 1.592015 160A 1.616418 161A 1.641935 | |
| 162A 1.641935 163A 1.665978 164A 1.665978 | |
| 165A 1.685552 166A 1.706046 167A 1.725911 | |
| 168A 1.725911 169A 1.808487 170A 1.808487 | |
| 171A 1.818489 172A 1.823646 173A 1.823646 | |
| 174A 1.825040 175A 1.843728 176A 1.855762 | |
| 177A 1.855762 178A 1.876372 179A 1.880971 | |
| 180A 1.880971 181A 1.886308 182A 1.904276 | |
| 183A 1.904276 184A 1.909254 185A 1.909254 | |
| 186A 1.910285 187A 1.913979 188A 1.913979 | |
| 189A 1.923466 190A 1.950280 191A 1.959987 | |
| 192A 1.959987 193A 1.972060 194A 2.001472 | |
| 195A 2.001472 196A 2.003571 197A 2.009767 | |
| 198A 2.009767 199A 2.046102 200A 2.056945 | |
| 201A 2.056945 202A 2.078364 203A 2.086259 | |
| 204A 2.086259 205A 2.095551 206A 2.116589 | |
| 207A 2.116589 208A 2.130986 209A 2.130986 | |
| 210A 2.134835 211A 2.145140 212A 2.146317 | |
| 213A 2.166745 214A 2.175615 215A 2.186408 | |
| 216A 2.186408 217A 2.206891 218A 2.215276 | |
| 219A 2.215276 220A 2.249582 221A 2.249582 | |
| 222A 2.256771 223A 2.256771 224A 2.262028 | |
| 225A 2.272329 226A 2.294060 227A 2.294060 | |
| 228A 2.311317 229A 2.349044 230A 2.349044 | |
| 231A 2.362018 232A 2.405758 233A 2.405758 | |
| 234A 2.438268 235A 2.498265 236A 2.498265 | |
| 237A 2.500217 238A 2.615618 239A 2.645941 | |
| 240A 2.653105 241A 2.653105 242A 2.672369 | |
| 243A 2.672369 244A 2.749131 245A 2.753180 | |
| 246A 2.753180 247A 2.782119 248A 2.786861 | |
| 249A 2.786861 250A 2.791756 251A 2.795207 | |
| 252A 2.795208 253A 2.819224 254A 2.833380 | |
| 255A 2.833380 256A 2.914812 257A 2.981566 | |
| 258A 2.985841 259A 2.985841 260A 2.989635 | |
| 261A 2.989635 262A 3.007857 263A 3.007857 | |
| 264A 3.017806 265A 3.020866 266A 3.020866 | |
| 267A 3.039473 268A 3.126425 269A 3.126425 | |
| 270A 3.132951 271A 3.156599 272A 3.156599 | |
| 273A 3.188961 274A 3.217781 275A 3.217781 | |
| 276A 3.241202 277A 3.256913 278A 3.282644 | |
| 279A 3.282644 280A 3.286119 281A 3.365423 | |
| 282A 3.365423 283A 3.403304 284A 3.403304 | |
| 285A 3.419962 286A 3.581905 287A 3.581905 | |
| 288A 3.657472 289A 3.659528 290A 3.659528 | |
| 291A 3.676932 292A 3.676932 293A 3.688563 | |
| 294A 3.820304 295A 3.820304 296A 3.821465 | |
| 297A 3.860999 298A 3.870277 299A 3.880788 | |
| 300A 3.880788 301A 3.895524 302A 3.895524 | |
| 303A 3.909894 304A 3.981304 305A 3.981304 | |
| 306A 3.990480 307A 4.029262 308A 4.043397 | |
| 309A 4.043397 310A 4.064946 311A 4.119184 | |
| 312A 4.119184 313A 4.132996 314A 4.165164 | |
| 315A 4.261710 316A 4.261710 317A 4.284231 | |
| 318A 4.284231 319A 4.289872 320A 4.289872 | |
| 321A 4.304432 322A 4.306088 323A 4.306088 | |
| 324A 4.314780 325A 4.404910 326A 4.404910 | |
| 327A 4.597661 328A 4.631608 329A 4.631608 | |
| 330A 4.645560 331A 4.694480 332A 4.694480 | |
| 333A 4.711734 334A 4.795776 335A 4.795776 | |
| 336A 4.917194 337A 4.922913 338A 4.922913 | |
| 339A 5.001863 340A 5.001863 341A 5.006618 | |
| 342A 5.144854 343A 5.199934 344A 5.206330 | |
| 345A 5.206330 346A 5.418720 347A 5.418720 | |
| 348A 5.422661 349A 5.432066 350A 6.073354 | |
| 351A 6.073354 352A 6.194207 353A 6.194207 | |
| 354A 6.231667 355A 6.245664 356A 6.250933 | |
| 357A 6.250933 358A 6.491581 359A 6.581822 | |
| 360A 6.581822 361A 6.720382 362A 6.775232 | |
| 363A 6.780717 364A 6.780717 365A 6.799739 | |
| 366A 6.809286 367A 6.809286 368A 6.841995 | |
| 369A 6.846522 370A 6.846522 371A 6.852854 | |
| 372A 6.852854 373A 6.858598 374A 6.858853 | |
| 375A 6.868801 376A 6.870129 377A 6.870129 | |
| 378A 6.932849 379A 6.948140 380A 6.948140 | |
| 381A 6.948513 382A 7.095227 383A 7.097375 | |
| 384A 7.097375 385A 7.187531 386A 7.187531 | |
| 387A 7.195307 388A 7.296939 389A 7.299216 | |
| 390A 7.299216 391A 7.367276 392A 7.502955 | |
| 393A 7.522259 394A 7.522259 395A 7.542944 | |
| 396A 7.584697 397A 7.584697 398A 7.587213 | |
| 399A 7.609753 400A 7.609753 401A 7.617809 | |
| 402A 7.773937 403A 7.774923 404A 7.774923 | |
| 405A 7.812470 406A 7.814608 407A 7.814608 | |
| 408A 7.830383 409A 7.830383 410A 7.837354 | |
| 411A 7.892535 412A 7.892535 413A 7.896378 | |
| 414A 8.028816 415A 8.028816 416A 8.055423 | |
| 417A 8.149504 418A 8.152930 419A 8.152930 | |
| 420A 8.409308 421A 8.409308 422A 8.418646 | |
| 423A 8.424191 424A 8.463011 425A 8.463011 | |
| 426A 8.473848 427A 8.475565 428A 8.556381 | |
| 429A 8.556381 430A 8.598252 431A 8.598252 | |
| 432A 8.619518 433A 8.619518 434A 8.623301 | |
| 435A 8.901932 436A 8.901932 437A 8.928785 | |
| 438A 8.928785 439A 8.943523 440A 9.071126 | |
| 441A 9.073428 442A 9.073428 443A 9.174170 | |
| 444A 9.174170 445A 9.189327 446A 9.239793 | |
| 447A 9.240558 448A 9.240558 449A 9.300870 | |
| 450A 9.300870 451A 9.309653 452A 9.393286 | |
| 453A 9.393286 454A 9.403128 455A 9.598819 | |
| 456A 9.598819 457A 9.614044 458A 9.617773 | |
| 459A 9.617773 460A 9.678178 461A 9.678178 | |
| 462A 9.688640 463A 9.688640 464A 9.691444 | |
| 465A 9.702788 466A 9.810119 467A 9.810119 | |
| 468A 9.810325 469A 9.887323 470A 9.887323 | |
| 471A 10.009875 472A 10.015942 473A 10.015942 | |
| 474A 10.055440 475A 10.055440 476A 10.062349 | |
| 477A 10.153286 478A 10.153286 479A 10.172425 | |
| 480A 10.219896 481A 10.219896 482A 10.230102 | |
| 483A 10.230102 484A 10.246688 485A 10.438569 | |
| 486A 10.438569 487A 10.507161 488A 10.507161 | |
| 489A 10.511541 490A 10.664821 491A 10.664821 | |
| 492A 10.678441 493A 10.741052 494A 10.745943 | |
| 495A 10.745943 496A 10.821554 497A 10.821554 | |
| 498A 10.847736 499A 10.928803 500A 10.928803 | |
| 501A 10.933922 502A 11.217405 503A 11.217405 | |
| 504A 11.220886 505A 11.425325 506A 11.428846 | |
| 507A 11.428846 508A 12.079953 509A 12.079953 | |
| 510A 12.089845 511A 12.114494 512A 12.251758 | |
| 513A 12.255454 514A 12.255454 515A 13.058398 | |
| 516A 13.062509 517A 13.062509 518A 13.071527 | |
| 519A 13.071527 520A 13.093108 521A 13.790093 | |
| 522A 15.121638 523A 16.250971 524A 17.144167 | |
| 525A 17.144167 526A 17.154135 527A 29.420018 | |
| 528A 72.623747 | |
| Final Occupation by Irrep: | |
| A | |
| DOCC [ 5 ] | |
| Energy converged. | |
| @RHF Final Energy: -40.21550401923206 | |
| => Energetics <= | |
| Nuclear Repulsion Energy = 13.3192671807114724 | |
| One-Electron Energy = -79.5169572479093887 | |
| Two-Electron Energy = 25.9821860479657545 | |
| DFT Exchange-Correlation Energy = 0.0000000000000000 | |
| Empirical Dispersion Energy = 0.0000000000000000 | |
| Total Energy = -40.2155040192321565 | |
| Properties computed using the SCF density matrix | |
| Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr | |
| ==> Properties <== | |
| Nuclear Dipole Moment: (a.u.) | |
| X: -0.0000 Y: -0.0000 Z: 54.8021 | |
| Electronic Dipole Moment: (a.u.) | |
| X: 0.0000 Y: -0.0000 Z: -54.8021 | |
| Dipole Moment: (a.u.) | |
| X: 0.0000 Y: -0.0000 Z: -0.0000 Total: 0.0000 | |
| Dipole Moment: (Debye) | |
| X: 0.0000 Y: -0.0000 Z: -0.0000 Total: 0.0000 | |
| Saving occupied orbitals to File 180. | |
| Saving SAPT 2-MONOMER_A file. | |
| *** tstop() called on ds20 at Thu Dec 13 17:31:23 2012 | |
| Module time: | |
| user time = 70.38 seconds = 1.17 minutes | |
| system time = 0.55 seconds = 0.01 minutes | |
| total time = 46 seconds = 0.77 minutes | |
| Total time: | |
| user time = 155.81 seconds = 2.60 minutes | |
| system time = 1.89 seconds = 0.03 minutes | |
| total time = 92 seconds = 1.53 minutes | |
| //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// | |
| // Monomer B HF // | |
| //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<// | |
| *** tstart() called on ds20 | |
| *** at Thu Dec 13 17:31:23 2012 | |
| --------------------------------------------------------- | |
| SCF | |
| by Justin Turney, Rob Parrish, and Andy Simmonett | |
| RHF Reference | |
| 4 Threads, 1600 MiB Core | |
| --------------------------------------------------------- | |
| ==> Geometry <== | |
| Molecular point group: c1 | |
| Full point group: S6 | |
| Geometry (in Angstrom), charge = 0, multiplicity = 1: | |
| Center X Y Z | |
| ------------ ----------------- ----------------- ----------------- | |
| C(Gh) 0.000000000000 0.000000000000 2.900000000000 | |
| H(Gh) 0.000000000000 0.000000000000 3.999503000000 | |
| H(Gh) 0.000000000000 1.036621444068 2.533499210497 | |
| H(Gh) 0.897740504671 -0.518310722034 2.533499210497 | |
| H(Gh) -0.897740504671 -0.518310722034 2.533499210497 | |
| C 0.000000000000 0.000000000000 -2.900000000000 | |
| H 0.000000000000 0.000000000000 -3.999503000000 | |
| H 0.000000000000 -1.036621444068 -2.533499210497 | |
| H -0.897740504671 0.518310722034 -2.533499210497 | |
| H 0.897740504671 0.518310722034 -2.533499210497 | |
| Running in c1 symmetry. | |
| Nuclear repulsion = 13.319267180711467 | |
| 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-06 | |
| Integral threshold = 0.00e+00 | |
| ==> Primary Basis <== | |
| Basis Set: AUG-CC-PVQZ | |
| Number of shells: 152 | |
| Number of basis function: 528 | |
| Number of Cartesian functions: 650 | |
| Spherical Harmonics?: true | |
| Max angular momentum: 4 | |
| ==> Pre-Iterations <== | |
| ------------------------------------------------------- | |
| Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc | |
| ------------------------------------------------------- | |
| A 528 528 0 0 0 0 | |
| ------------------------------------------------------- | |
| Total 528 528 5 5 5 0 | |
| ------------------------------------------------------- | |
| ==> Integral Setup <== | |
| OEINTS: Wrapper to libmints. | |
| by Justin Turney | |
| Calculation information: | |
| Number of atoms: 10 | |
| Number of AO shells: 152 | |
| Number of SO shells: 152 | |
| Number of primitives: 204 | |
| Number of atomic orbitals: 650 | |
| Number of basis functions: 528 | |
| Number of irreps: 1 | |
| Number of functions per irrep: [ 528 ] | |
| Overlap, kinetic, potential, dipole, and quadrupole integrals | |
| stored in file 35. | |
| ==> DFJK: Density-Fitted J/K Matrices <== | |
| J tasked: Yes | |
| K tasked: Yes | |
| wK tasked: No | |
| OpenMP threads: 4 | |
| Integrals threads: 4 | |
| Memory (MB): 1144 | |
| Algorithm: Core | |
| Integral Cache: LOAD | |
| Schwarz Cutoff: 0E+00 | |
| Fitting Condition: 1E-12 | |
| => Auxiliary Basis Set <= | |
| Basis Set: aug-cc-pVQZ-JKFIT | |
| Number of shells: 212 | |
| Number of basis function: 892 | |
| Number of Cartesian functions: 1204 | |
| Spherical Harmonics?: true | |
| Max angular momentum: 5 | |
| Minimum eigenvalue in the overlap matrix is 1.7205336137E-05. | |
| Using Symmetric Orthogonalization. | |
| SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. | |
| Initial RHF energy: -25.72987505683559 | |
| ==> Iterations <== | |
| Total Energy Delta E Density RMS | |
| @RHF iter 0: -40.28343411014333 -1.45536e+01 0.00000e+00 | |
| @RHF iter 1: -40.18983140048179 9.36027e-02 1.03178e-03 | |
| @RHF iter 2: -40.21287854105590 -2.30471e-02 1.95003e-04 DIIS | |
| @RHF iter 3: -40.21516380136683 -2.28526e-03 5.85258e-05 DIIS | |
| @RHF iter 4: -40.21548468195328 -3.20881e-04 2.73244e-05 DIIS | |
| @RHF iter 5: -40.21550311519978 -1.84332e-05 7.59722e-06 DIIS | |
| @RHF iter 6: -40.21550399754359 -8.82344e-07 2.11964e-06 DIIS | |
| @RHF iter 7: -40.21550401880290 -2.12593e-08 2.97068e-07 DIIS | |
| @RHF iter 8: -40.21550401917472 -3.71813e-10 5.79027e-08 DIIS | |
| ==> Post-Iterations <== | |
| Orbital Energies (a.u.) | |
| ----------------------- | |
| Doubly Occupied: | |
| 1A -11.211154 2A -0.938363 3A -0.542259 | |
| 4A -0.542259 5A -0.542259 | |
| Virtual: | |
| 6A 0.020276 7A 0.031448 8A 0.039934 | |
| 9A 0.039934 10A 0.044660 11A 0.055665 | |
| 12A 0.055665 13A 0.064749 14A 0.089104 | |
| 15A 0.097728 16A 0.097728 17A 0.106648 | |
| 18A 0.111395 19A 0.111395 20A 0.129169 | |
| 21A 0.151717 22A 0.171195 23A 0.171195 | |
| 24A 0.188518 25A 0.188518 26A 0.194619 | |
| 27A 0.201981 28A 0.201981 29A 0.227099 | |
| 30A 0.232747 31A 0.232747 32A 0.235127 | |
| 33A 0.243674 34A 0.257042 35A 0.257042 | |
| 36A 0.264481 37A 0.270492 38A 0.270492 | |
| 39A 0.272333 40A 0.275544 41A 0.275544 | |
| 42A 0.281215 43A 0.281215 44A 0.287132 | |
| 45A 0.290715 46A 0.290843 47A 0.316998 | |
| 48A 0.316998 49A 0.336285 50A 0.345096 | |
| 51A 0.345096 52A 0.359516 53A 0.390582 | |
| 54A 0.390582 55A 0.392511 56A 0.394073 | |
| 57A 0.394073 58A 0.410234 59A 0.410234 | |
| 60A 0.430807 61A 0.430807 62A 0.430856 | |
| 63A 0.459602 64A 0.492712 65A 0.545123 | |
| 66A 0.545123 67A 0.548859 68A 0.549464 | |
| 69A 0.549464 70A 0.575332 71A 0.575332 | |
| 72A 0.580746 73A 0.626577 74A 0.644483 | |
| 75A 0.644483 76A 0.679576 77A 0.684799 | |
| 78A 0.684799 79A 0.699960 80A 0.707483 | |
| 81A 0.707483 82A 0.709892 83A 0.710191 | |
| 84A 0.716416 85A 0.716416 86A 0.730572 | |
| 87A 0.730572 88A 0.737523 89A 0.746465 | |
| 90A 0.746936 91A 0.746936 92A 0.765914 | |
| 93A 0.768869 94A 0.768869 95A 0.775164 | |
| 96A 0.775164 97A 0.787343 98A 0.791484 | |
| 99A 0.801193 100A 0.801193 101A 0.818119 | |
| 102A 0.829386 103A 0.841383 104A 0.841383 | |
| 105A 0.859057 106A 0.859057 107A 0.882290 | |
| 108A 0.886153 109A 0.886153 110A 0.889377 | |
| 111A 0.901013 112A 0.901013 113A 0.903162 | |
| 114A 0.920441 115A 0.920441 116A 0.926097 | |
| 117A 0.930980 118A 0.930980 119A 0.941863 | |
| 120A 1.001716 121A 1.001716 122A 1.015712 | |
| 123A 1.061357 124A 1.071214 125A 1.071214 | |
| 126A 1.074514 127A 1.074514 128A 1.086463 | |
| 129A 1.086463 130A 1.089219 131A 1.092585 | |
| 132A 1.119917 133A 1.119917 134A 1.151289 | |
| 135A 1.158052 136A 1.158052 137A 1.168392 | |
| 138A 1.234793 139A 1.234793 140A 1.246831 | |
| 141A 1.246831 142A 1.247574 143A 1.295057 | |
| 144A 1.366719 145A 1.380771 146A 1.380771 | |
| 147A 1.403718 148A 1.461916 149A 1.476930 | |
| 150A 1.476930 151A 1.493007 152A 1.493007 | |
| 153A 1.496338 154A 1.531299 155A 1.559731 | |
| 156A 1.559731 157A 1.588204 158A 1.592015 | |
| 159A 1.592015 160A 1.616418 161A 1.641935 | |
| 162A 1.641935 163A 1.665978 164A 1.665978 | |
| 165A 1.685552 166A 1.706046 167A 1.725911 | |
| 168A 1.725911 169A 1.808487 170A 1.808487 | |
| 171A 1.818489 172A 1.823646 173A 1.823646 | |
| 174A 1.825040 175A 1.843728 176A 1.855762 | |
| 177A 1.855762 178A 1.876372 179A 1.880971 | |
| 180A 1.880971 181A 1.886308 182A 1.904276 | |
| 183A 1.904276 184A 1.909254 185A 1.909254 | |
| 186A 1.910285 187A 1.913979 188A 1.913979 | |
| 189A 1.923466 190A 1.950280 191A 1.959987 | |
| 192A 1.959987 193A 1.972060 194A 2.001472 | |
| 195A 2.001472 196A 2.003571 197A 2.009767 | |
| 198A 2.009767 199A 2.046102 200A 2.056945 | |
| 201A 2.056945 202A 2.078364 203A 2.086259 | |
| 204A 2.086259 205A 2.095551 206A 2.116589 | |
| 207A 2.116589 208A 2.130986 209A 2.130986 | |
| 210A 2.134835 211A 2.145140 212A 2.146317 | |
| 213A 2.166745 214A 2.175615 215A 2.186408 | |
| 216A 2.186408 217A 2.206891 218A 2.215276 | |
| 219A 2.215276 220A 2.249582 221A 2.249582 | |
| 222A 2.256771 223A 2.256771 224A 2.262028 | |
| 225A 2.272329 226A 2.294060 227A 2.294060 | |
| 228A 2.311318 229A 2.349044 230A 2.349044 | |
| 231A 2.362018 232A 2.405758 233A 2.405758 | |
| 234A 2.438268 235A 2.498265 236A 2.498265 | |
| 237A 2.500217 238A 2.615618 239A 2.645941 | |
| 240A 2.653105 241A 2.653105 242A 2.672369 | |
| 243A 2.672369 244A 2.749131 245A 2.753180 | |
| 246A 2.753180 247A 2.782119 248A 2.786861 | |
| 249A 2.786861 250A 2.791756 251A 2.795207 | |
| 252A 2.795208 253A 2.819224 254A 2.833380 | |
| 255A 2.833380 256A 2.914812 257A 2.981566 | |
| 258A 2.985841 259A 2.985841 260A 2.989635 | |
| 261A 2.989635 262A 3.007857 263A 3.007857 | |
| 264A 3.017806 265A 3.020866 266A 3.020866 | |
| 267A 3.039473 268A 3.126425 269A 3.126425 | |
| 270A 3.132951 271A 3.156599 272A 3.156599 | |
| 273A 3.188961 274A 3.217781 275A 3.217781 | |
| 276A 3.241202 277A 3.256913 278A 3.282644 | |
| 279A 3.282644 280A 3.286119 281A 3.365423 | |
| 282A 3.365423 283A 3.403304 284A 3.403304 | |
| 285A 3.419962 286A 3.581905 287A 3.581905 | |
| 288A 3.657472 289A 3.659528 290A 3.659528 | |
| 291A 3.676932 292A 3.676932 293A 3.688563 | |
| 294A 3.820304 295A 3.820304 296A 3.821465 | |
| 297A 3.860999 298A 3.870277 299A 3.880788 | |
| 300A 3.880788 301A 3.895524 302A 3.895524 | |
| 303A 3.909894 304A 3.981304 305A 3.981304 | |
| 306A 3.990480 307A 4.029262 308A 4.043397 | |
| 309A 4.043397 310A 4.064946 311A 4.119184 | |
| 312A 4.119184 313A 4.132996 314A 4.165164 | |
| 315A 4.261710 316A 4.261710 317A 4.284231 | |
| 318A 4.284231 319A 4.289872 320A 4.289872 | |
| 321A 4.304432 322A 4.306088 323A 4.306088 | |
| 324A 4.314780 325A 4.404910 326A 4.404910 | |
| 327A 4.597661 328A 4.631608 329A 4.631608 | |
| 330A 4.645560 331A 4.694480 332A 4.694480 | |
| 333A 4.711734 334A 4.795776 335A 4.795776 | |
| 336A 4.917194 337A 4.922913 338A 4.922913 | |
| 339A 5.001863 340A 5.001863 341A 5.006618 | |
| 342A 5.144854 343A 5.199934 344A 5.206330 | |
| 345A 5.206330 346A 5.418720 347A 5.418720 | |
| 348A 5.422661 349A 5.432066 350A 6.073354 | |
| 351A 6.073354 352A 6.194207 353A 6.194207 | |
| 354A 6.231667 355A 6.245664 356A 6.250933 | |
| 357A 6.250933 358A 6.491581 359A 6.581822 | |
| 360A 6.581822 361A 6.720382 362A 6.775232 | |
| 363A 6.780717 364A 6.780717 365A 6.799739 | |
| 366A 6.809286 367A 6.809286 368A 6.841995 | |
| 369A 6.846522 370A 6.846522 371A 6.852854 | |
| 372A 6.852854 373A 6.858598 374A 6.858853 | |
| 375A 6.868801 376A 6.870129 377A 6.870129 | |
| 378A 6.932849 379A 6.948140 380A 6.948140 | |
| 381A 6.948513 382A 7.095227 383A 7.097375 | |
| 384A 7.097375 385A 7.187531 386A 7.187531 | |
| 387A 7.195307 388A 7.296939 389A 7.299216 | |
| 390A 7.299216 391A 7.367276 392A 7.502955 | |
| 393A 7.522259 394A 7.522259 395A 7.542944 | |
| 396A 7.584697 397A 7.584697 398A 7.587213 | |
| 399A 7.609753 400A 7.609753 401A 7.617809 | |
| 402A 7.773937 403A 7.774923 404A 7.774923 | |
| 405A 7.812470 406A 7.814608 407A 7.814608 | |
| 408A 7.830383 409A 7.830383 410A 7.837354 | |
| 411A 7.892535 412A 7.892535 413A 7.896378 | |
| 414A 8.028816 415A 8.028816 416A 8.055423 | |
| 417A 8.149504 418A 8.152930 419A 8.152930 | |
| 420A 8.409308 421A 8.409308 422A 8.418646 | |
| 423A 8.424191 424A 8.463011 425A 8.463011 | |
| 426A 8.473848 427A 8.475565 428A 8.556381 | |
| 429A 8.556381 430A 8.598252 431A 8.598252 | |
| 432A 8.619518 433A 8.619518 434A 8.623301 | |
| 435A 8.901932 436A 8.901932 437A 8.928785 | |
| 438A 8.928785 439A 8.943523 440A 9.071126 | |
| 441A 9.073428 442A 9.073428 443A 9.174170 | |
| 444A 9.174170 445A 9.189327 446A 9.239793 | |
| 447A 9.240558 448A 9.240558 449A 9.300870 | |
| 450A 9.300870 451A 9.309653 452A 9.393286 | |
| 453A 9.393286 454A 9.403128 455A 9.598819 | |
| 456A 9.598819 457A 9.614044 458A 9.617773 | |
| 459A 9.617773 460A 9.678178 461A 9.678178 | |
| 462A 9.688640 463A 9.688640 464A 9.691444 | |
| 465A 9.702788 466A 9.810119 467A 9.810119 | |
| 468A 9.810325 469A 9.887323 470A 9.887323 | |
| 471A 10.009875 472A 10.015942 473A 10.015942 | |
| 474A 10.055440 475A 10.055440 476A 10.062349 | |
| 477A 10.153286 478A 10.153286 479A 10.172425 | |
| 480A 10.219896 481A 10.219896 482A 10.230102 | |
| 483A 10.230102 484A 10.246688 485A 10.438569 | |
| 486A 10.438569 487A 10.507161 488A 10.507161 | |
| 489A 10.511541 490A 10.664821 491A 10.664821 | |
| 492A 10.678441 493A 10.741052 494A 10.745943 | |
| 495A 10.745943 496A 10.821553 497A 10.821553 | |
| 498A 10.847736 499A 10.928803 500A 10.928803 | |
| 501A 10.933922 502A 11.217405 503A 11.217405 | |
| 504A 11.220886 505A 11.425325 506A 11.428846 | |
| 507A 11.428846 508A 12.079953 509A 12.079953 | |
| 510A 12.089845 511A 12.114494 512A 12.251758 | |
| 513A 12.255454 514A 12.255454 515A 13.058398 | |
| 516A 13.062509 517A 13.062509 518A 13.071527 | |
| 519A 13.071527 520A 13.093108 521A 13.790093 | |
| 522A 15.121638 523A 16.250971 524A 17.144167 | |
| 525A 17.144167 526A 17.154135 527A 29.420018 | |
| 528A 72.623747 | |
| Final Occupation by Irrep: | |
| A | |
| DOCC [ 5 ] | |
| Energy converged. | |
| @RHF Final Energy: -40.21550401917472 | |
| => Energetics <= | |
| Nuclear Repulsion Energy = 13.3192671807114671 | |
| One-Electron Energy = -79.5169572885240257 | |
| Two-Electron Energy = 25.9821860886381089 | |
| DFT Exchange-Correlation Energy = 0.0000000000000000 | |
| Empirical Dispersion Energy = 0.0000000000000000 | |
| Total Energy = -40.2155040191744533 | |
| Properties computed using the SCF density matrix | |
| Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr | |
| ==> Properties <== | |
| Nuclear Dipole Moment: (a.u.) | |
| X: 0.0000 Y: 0.0000 Z: -54.8021 | |
| Electronic Dipole Moment: (a.u.) | |
| X: 0.0000 Y: -0.0000 Z: 54.8021 | |
| Dipole Moment: (a.u.) | |
| X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 | |
| Dipole Moment: (Debye) | |
| X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 | |
| Saving occupied orbitals to File 180. | |
| Saving SAPT 2-MONOMER_B file. | |
| *** tstop() called on ds20 at Thu Dec 13 17:32:10 2012 | |
| Module time: | |
| user time = 70.13 seconds = 1.17 minutes | |
| system time = 0.54 seconds = 0.01 minutes | |
| total time = 47 seconds = 0.78 minutes | |
| Total time: | |
| user time = 225.96 seconds = 3.77 minutes | |
| system time = 2.43 seconds = 0.04 minutes | |
| total time = 139 seconds = 2.32 minutes | |
| //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// | |
| // SAPT0 // | |
| //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<// | |
| *** tstart() called on ds20 | |
| *** at Thu Dec 13 17:32:10 2012 | |
| SAPT0 | |
| Ed Hohenstein | |
| 6 June 2009 | |
| Orbital Information | |
| -------------------------- | |
| NSO = 528 | |
| NMO = 528 | |
| NRI = 976 | |
| NOCC A = 5 | |
| NOCC B = 5 | |
| FOCC A = 1 | |
| FOCC B = 1 | |
| NVIR A = 523 | |
| NVIR B = 523 | |
| Elst10,r = -5.806318742014 H | |
| Exch10 = -0.000000523168 H | |
| Exch10 (S^2) = -0.000000523167 H | |
| Iter Energy (mH) dE (mH) Residual Time (s) | |
| 1 -383.77824379 383.778243787 106.316661044 0 | |
| 2 -427.69183138 43.913587591 32.177237268 1 | |
| 3 -439.81986984 12.128038462 6.159805096 1 | |
| 4 -440.11600105 0.296131205 1.405943014 2 | |
| 5 -439.54108364 -0.574917407 0.169018795 2 | |
| 6 -439.58348003 0.042396387 0.026574337 3 | |
| 7 -439.58063286 -0.002847168 0.004756406 3 | |
| 8 -439.58089933 0.000266472 0.000553999 4 | |
| 9 -439.58088111 -0.000018219 0.000070178 4 | |
| 10 -439.58088251 0.000001403 0.000008502 5 | |
| 11 -439.58088241 -0.000000101 0.000000719 5 | |
| CHF Iterations converged | |
| Iter Energy (mH) dE (mH) Residual Time (s) | |
| 1 -13.86429899 13.864298986 19.871622978 1 | |
| 2 -15.67584741 1.811548422 6.463452767 1 | |
| 3 -16.12794373 0.452096319 0.735607580 2 | |
| 4 -16.09357701 -0.034366715 0.271106121 2 | |
| 5 -16.08277754 -0.010799473 0.038138756 3 | |
| 6 -16.08456722 0.001789683 0.005664696 4 | |
| 7 -16.08443836 -0.000128858 0.001117680 4 | |
| 8 -16.08445050 0.000012137 0.000105751 5 | |
| 9 -16.08444982 -0.000000678 0.000011817 5 | |
| 10 -16.08444987 0.000000045 0.000001443 6 | |
| 11 -16.08444987 -0.000000003 0.000000128 6 | |
| CHF Iterations converged | |
| Ind20,r (A<-B) = -0.439580882412 H | |
| Ind20,r (B<-A) = -0.016084449865 H | |
| Ind20,r = -0.455665332277 H | |
| Exch-Ind20,r (A<-B) = 0.000002273655 H | |
| Exch-Ind20,r (B<-A) = 0.000000310706 H | |
| Exch-Ind20,r = 0.000002584361 H | |
| Disp20 = -0.000082704069 H | |
| Disp20 (SS) = -0.000041352035 H | |
| Disp20 (OS) = -0.000041352035 H | |
| Exch-Disp20 = -0.000000131192 H | |
| Exch-Disp20 (SS) = -0.000000112205 H | |
| Exch-Disp20 (OS) = -0.000000018987 H | |
| SAPT Results | |
| ----------------------------------------------------------------------- | |
| Electrostatics -5806.31874201 mH -3643.52017064 kcal mol^-1 | |
| Elst10,r -5806.31874201 mH -3643.52017064 kcal mol^-1 | |
| Exchange -0.00052317 mH -0.00032829 kcal mol^-1 | |
| Exch10 -0.00052317 mH -0.00032829 kcal mol^-1 | |
| Exch10(S^2) -0.00052317 mH -0.00032829 kcal mol^-1 | |
| Induction 5806.32276308 mH 3643.52269390 kcal mol^-1 | |
| Ind20,r -455.66533228 mH -285.93432482 kcal mol^-1 | |
| Exch-Ind20,r 0.00258436 mH 0.00162171 kcal mol^-1 | |
| delta HF,r (2) 6261.98551100 mH 3929.45539701 kcal mol^-1 | |
| Dispersion -0.08283526 mH -0.05197991 kcal mol^-1 | |
| Disp20 -0.08270407 mH -0.05189759 kcal mol^-1 | |
| Exch-Disp20 -0.00013119 mH -0.00008232 kcal mol^-1 | |
| SCS Dispersion -0.06346664 mH -0.03982592 kcal mol^-1 | |
| Disp20 (SS) -0.04135203 mH -0.02594879 kcal mol^-1 | |
| Disp20 (OS) -0.04135203 mH -0.02594879 kcal mol^-1 | |
| Exch-Disp20 (SS) -0.00011220 mH -0.00007041 kcal mol^-1 | |
| Exch-Disp20 (OS) -0.00001899 mH -0.00001191 kcal mol^-1 | |
| Same-Spin Scale 3.333E-01 | |
| Opposite-Spin Scale 1.200E+00 | |
| Total HF 0.00349790 mH 0.00219497 kcal mol^-1 | |
| Total SAPT0 -0.07933736 mH -0.04978495 kcal mol^-1 | |
| Total SCS-SAPT0 -0.05996874 mH -0.03763095 kcal mol^-1 | |
| *** tstop() called on ds20 at Thu Dec 13 17:33:02 2012 | |
| Module time: | |
| user time = 121.35 seconds = 2.02 minutes | |
| system time = 10.13 seconds = 0.17 minutes | |
| total time = 52 seconds = 0.87 minutes | |
| Total time: | |
| user time = 347.31 seconds = 5.79 minutes | |
| system time = 12.56 seconds = 0.21 minutes | |
| total time = 191 seconds = 3.18 minutes | |
| Variable Map: | |
| ---------------------------------------------------------------------------- | |
| "CURRENT ENERGY" => -0.000079337360 | |
| "CURRENT REFERENCE ENERGY" => -40.215504019175 | |
| "HF TOTAL ENERGY" => -40.215504019174 | |
| "NUCLEAR REPULSION ENERGY" => 13.319267180711 | |
| "ONE-ELECTRON ENERGY" => -79.516957288524 | |
| "SAPT CT ENERGY" => -0.455662747917 | |
| "SAPT DISP ENERGY" => -0.000082835261 | |
| "SAPT ELST ENERGY" => -5.806318742014 | |
| "SAPT ENERGY" => -0.000079337360 | |
| "SAPT EXCH ENERGY" => -0.000000523168 | |
| "SAPT IND ENERGY" => 5.806322763082 | |
| "SAPT SAPT0 ENERGY" => -0.000079337360 | |
| "SAPT SCS-DISP ENERGY" => -0.000063466639 | |
| "SAPT SCS-SAPT0 ENERGY" => -0.000059968738 | |
| "SCF DIPOLE X" => 0.000001132943 | |
| "SCF DIPOLE Y" => -0.000000822774 | |
| "SCF DIPOLE Z" => 0.000007913177 | |
| "SCF ITERATION ENERGY" => -40.215504019175 | |
| "SCF TOTAL ENERGY" => -40.215504019175 | |
| "TWO-ELECTRON ENERGY" => 25.982186088638 | |
| *** PSI4 exiting successfully. Buy a developer a beer! |
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