----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.1 release Git: Rev {} add49b9 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) ----------------------------------------------------------------------- Psi4 started on: Tuesday, 13 March 2018 12:31PM Process ID: 66529 PSIDATADIR: /share/apps/PSI4/1.1/share/psi4 Memory: 500.0 MiB Threads: 20 ==> Input File <== -------------------------------------------------------------------------- memory 98 GB molecule { 0 1 Au 0.00000 0.00000 0.00000 C 2.11335 0.00000 0.00000 N 2.84063 1.13373 0.00000 N 2.76048 -1.18300 -0.15325 H 3.76411 -1.22343 -0.35201 C 4.27369 1.23872 -0.42188 H 4.51298 2.31226 -0.32452 C 2.15119 2.41449 0.35153 H 1.14662 2.11084 0.69863 C 5.26587 0.48698 0.49635 H 5.42607 -0.57023 0.20650 H 6.25513 0.97126 0.42571 H 4.94240 0.51334 1.55171 C 4.44572 0.86864 -1.90801 H 3.85338 1.54261 -2.55380 H 5.50838 0.95566 -2.19655 H 4.12501 -0.16721 -2.12819 C 2.84921 3.12524 1.52052 H 3.83630 3.54014 1.24198 H 2.21657 3.96995 1.84566 H 2.98041 2.44397 2.37967 C 1.97712 3.32119 -0.87204 H 1.35841 4.19273 -0.58869 H 2.94330 3.70008 -1.25682 H 1.46012 2.77546 -1.68303 -- 0 1 C 1.17646 -1.52498 -3.35159 C 0.06851 -2.36665 -3.05833 C 0.91459 -0.18050 -3.71305 C -1.24721 -1.86999 -3.13290 H 0.23026 -3.42418 -2.82610 C -0.41339 0.29373 -3.82596 H 1.74932 0.49719 -3.93646 C -1.50992 -0.53870 -3.52860 H -2.54122 -0.18422 -3.63804 C -2.41899 -2.81703 -2.92661 C -0.61426 1.69695 -4.36501 F -3.47948 -2.18779 -2.36944 F -2.10442 -3.85623 -2.13480 F -2.84766 -3.32483 -4.09807 F -1.91437 2.05780 -4.40288 F -0.13025 1.82462 -5.61109 F 0.02687 2.62204 -3.61070 -- 1 1 C -2.48870 1.51364 -0.40119 C -2.08980 0.18211 0.01712 C -2.95458 -0.81374 0.44406 C -3.57856 1.78485 -1.41606 H -4.31923 0.96442 -1.42314 H -3.10789 1.78780 -2.41815 C -4.29762 3.13766 -1.15465 C -4.58338 3.09824 0.36836 H -5.37529 2.36080 0.58951 H -4.91526 4.07312 0.76717 N -3.36811 2.58296 1.07286 H -3.61804 1.90379 1.80787 H -1.66876 2.24240 -0.42815 C -2.44485 -2.21331 0.70698 H -3.16880 -2.97291 0.35701 H -1.46646 -2.38612 0.22438 H -2.31355 -2.36969 1.79693 C -4.42772 -0.65247 0.78202 H -4.82274 0.36853 0.64528 H -5.02426 -1.32752 0.13791 H -4.62301 -0.97048 1.82395 S -2.16545 3.61747 1.89818 O -2.06905 3.00607 3.21386 O -1.00457 3.72386 1.02893 C -2.93061 5.23711 2.01187 H -3.07520 5.64740 0.99663 H -3.86911 5.16815 2.58345 H -2.19682 5.84425 2.56607 C 2.09069 -2.44990 -0.13374 C 2.27803 -3.31864 -1.21278 C 1.29568 -2.81799 1.00001 C 1.65979 -4.62089 -1.19537 C 0.66382 -4.05943 1.01824 H 1.20343 -2.11981 1.84017 C 0.81913 -4.98203 -0.07478 H 0.04840 -4.35541 1.87693 C 3.11808 -2.85950 -2.36245 C 4.51544 -3.23184 -2.38970 C 2.58687 -2.02613 -3.36932 C 5.36159 -2.75902 -3.46465 C 3.44004 -1.58516 -4.44493 C 4.78408 -1.94525 -4.49771 H 3.00742 -0.97948 -5.24995 H 5.41705 -1.61368 -5.32978 H 6.40102 -3.01177 -3.48932 H 4.92152 -3.85352 -1.61930 H 1.82017 -5.30941 -1.99857 H 0.31730 -5.92692 -0.05898 H -3.72125 4.01231 -1.37303 H -5.19060 3.15752 -1.74379 symmetry c1 no_reorient no_com } set globals { scf_type df guess auto freeze_core true minao_basis def2-svp guess_mix true } basis { assign Au lanl2dz assign C 6-31G assign H 6-31G assign N 6-31G assign F 6-31G assign S 6-31G assign O 6-31G } energy('fisapt0') -------------------------------------------------------------------------- Memory set to 91.270 GiB by Python driver. *** tstart() called on c11-3-3.local *** at Tue Mar 13 12:31:29 2018 => Loading Basis Set <= Name: ANONYMOUS1BE2F606 Role: ORBITAL Keyword: BASIS atoms 1 entry AU line 1328 (ECP: line 3041) file /share/apps/PSI4/1.1/share/psi4/basis/lanl2dz.gbs atoms 2, 6, 8, 10, 14, 18, 22, 26-29, 31, 33, 35-36, 43-46, 49-50, 56, 60, 67, 71-75, 77, 79-84 entry C line 87 file /share/apps/PSI4/1.1/share/psi4/basis/6-31g.gbs atoms 3-4, 53 entry N line 102 file /share/apps/PSI4/1.1/share/psi4/basis/6-31g.gbs atoms 5, 7, 9, 11-13, 15-17, 19-21, 23-25, 30, 32, 34, 47-48, 51-52, 54-55, 57-59, 61-63, 68-70, 76, 78, 85-92 entry H line 26 file /share/apps/PSI4/1.1/share/psi4/basis/6-31g.gbs atoms 37-42 entry F line 132 file /share/apps/PSI4/1.1/share/psi4/basis/6-31g.gbs atoms 64 entry S line 272 file /share/apps/PSI4/1.1/share/psi4/basis/6-31g.gbs atoms 65-66 entry O line 117 file /share/apps/PSI4/1.1/share/psi4/basis/6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 20 Threads, 93460 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- AU 0.000000000000 0.000000000000 0.000000000000 196.966568662000 C 2.113350000000 0.000000000000 0.000000000000 12.000000000000 N 2.840630000000 1.133730000000 0.000000000000 14.003074004780 N 2.760480000000 -1.183000000000 -0.153250000000 14.003074004780 H 3.764110000000 -1.223430000000 -0.352010000000 1.007825032070 C 4.273690000000 1.238720000000 -0.421880000000 12.000000000000 H 4.512980000000 2.312260000000 -0.324520000000 1.007825032070 C 2.151190000000 2.414490000000 0.351530000000 12.000000000000 H 1.146620000000 2.110840000000 0.698630000000 1.007825032070 C 5.265870000000 0.486980000000 0.496350000000 12.000000000000 H 5.426070000000 -0.570230000000 0.206500000000 1.007825032070 H 6.255130000000 0.971260000000 0.425710000000 1.007825032070 H 4.942400000000 0.513340000000 1.551710000000 1.007825032070 C 4.445720000000 0.868640000000 -1.908010000000 12.000000000000 H 3.853380000000 1.542610000000 -2.553800000000 1.007825032070 H 5.508380000000 0.955660000000 -2.196550000000 1.007825032070 H 4.125010000000 -0.167210000000 -2.128190000000 1.007825032070 C 2.849210000000 3.125240000000 1.520520000000 12.000000000000 H 3.836300000000 3.540140000000 1.241980000000 1.007825032070 H 2.216570000000 3.969950000000 1.845660000000 1.007825032070 H 2.980410000000 2.443970000000 2.379670000000 1.007825032070 C 1.977120000000 3.321190000000 -0.872040000000 12.000000000000 H 1.358410000000 4.192730000000 -0.588690000000 1.007825032070 H 2.943300000000 3.700080000000 -1.256820000000 1.007825032070 H 1.460120000000 2.775460000000 -1.683030000000 1.007825032070 C 1.176460000000 -1.524980000000 -3.351590000000 12.000000000000 C 0.068510000000 -2.366650000000 -3.058330000000 12.000000000000 C 0.914590000000 -0.180500000000 -3.713050000000 12.000000000000 C -1.247210000000 -1.869990000000 -3.132900000000 12.000000000000 H 0.230260000000 -3.424180000000 -2.826100000000 1.007825032070 C -0.413390000000 0.293730000000 -3.825960000000 12.000000000000 H 1.749320000000 0.497190000000 -3.936460000000 1.007825032070 C -1.509920000000 -0.538700000000 -3.528600000000 12.000000000000 H -2.541220000000 -0.184220000000 -3.638040000000 1.007825032070 C -2.418990000000 -2.817030000000 -2.926610000000 12.000000000000 C -0.614260000000 1.696950000000 -4.365010000000 12.000000000000 F -3.479480000000 -2.187790000000 -2.369440000000 18.998403224000 F -2.104420000000 -3.856230000000 -2.134800000000 18.998403224000 F -2.847660000000 -3.324830000000 -4.098070000000 18.998403224000 F -1.914370000000 2.057800000000 -4.402880000000 18.998403224000 F -0.130250000000 1.824620000000 -5.611090000000 18.998403224000 F 0.026870000000 2.622040000000 -3.610700000000 18.998403224000 C -2.488700000000 1.513640000000 -0.401190000000 12.000000000000 C -2.089800000000 0.182110000000 0.017120000000 12.000000000000 C -2.954580000000 -0.813740000000 0.444060000000 12.000000000000 C -3.578560000000 1.784850000000 -1.416060000000 12.000000000000 H -4.319230000000 0.964420000000 -1.423140000000 1.007825032070 H -3.107890000000 1.787800000000 -2.418150000000 1.007825032070 C -4.297620000000 3.137660000000 -1.154650000000 12.000000000000 C -4.583380000000 3.098240000000 0.368360000000 12.000000000000 H -5.375290000000 2.360800000000 0.589510000000 1.007825032070 H -4.915260000000 4.073120000000 0.767170000000 1.007825032070 N -3.368110000000 2.582960000000 1.072860000000 14.003074004780 H -3.618040000000 1.903790000000 1.807870000000 1.007825032070 H -1.668760000000 2.242400000000 -0.428150000000 1.007825032070 C -2.444850000000 -2.213310000000 0.706980000000 12.000000000000 H -3.168800000000 -2.972910000000 0.357010000000 1.007825032070 H -1.466460000000 -2.386120000000 0.224380000000 1.007825032070 H -2.313550000000 -2.369690000000 1.796930000000 1.007825032070 C -4.427720000000 -0.652470000000 0.782020000000 12.000000000000 H -4.822740000000 0.368530000000 0.645280000000 1.007825032070 H -5.024260000000 -1.327520000000 0.137910000000 1.007825032070 H -4.623010000000 -0.970480000000 1.823950000000 1.007825032070 S -2.165450000000 3.617470000000 1.898180000000 31.972070999000 O -2.069050000000 3.006070000000 3.213860000000 15.994914619560 O -1.004570000000 3.723860000000 1.028930000000 15.994914619560 C -2.930610000000 5.237110000000 2.011870000000 12.000000000000 H -3.075200000000 5.647400000000 0.996630000000 1.007825032070 H -3.869110000000 5.168150000000 2.583450000000 1.007825032070 H -2.196820000000 5.844250000000 2.566070000000 1.007825032070 C 2.090690000000 -2.449900000000 -0.133740000000 12.000000000000 C 2.278030000000 -3.318640000000 -1.212780000000 12.000000000000 C 1.295680000000 -2.817990000000 1.000010000000 12.000000000000 C 1.659790000000 -4.620890000000 -1.195370000000 12.000000000000 C 0.663820000000 -4.059430000000 1.018240000000 12.000000000000 H 1.203430000000 -2.119810000000 1.840170000000 1.007825032070 C 0.819130000000 -4.982030000000 -0.074780000000 12.000000000000 H 0.048400000000 -4.355410000000 1.876930000000 1.007825032070 C 3.118080000000 -2.859500000000 -2.362450000000 12.000000000000 C 4.515440000000 -3.231840000000 -2.389700000000 12.000000000000 C 2.586870000000 -2.026130000000 -3.369320000000 12.000000000000 C 5.361590000000 -2.759020000000 -3.464650000000 12.000000000000 C 3.440040000000 -1.585160000000 -4.444930000000 12.000000000000 C 4.784080000000 -1.945250000000 -4.497710000000 12.000000000000 H 3.007420000000 -0.979480000000 -5.249950000000 1.007825032070 H 5.417050000000 -1.613680000000 -5.329780000000 1.007825032070 H 6.401020000000 -3.011770000000 -3.489320000000 1.007825032070 H 4.921520000000 -3.853520000000 -1.619300000000 1.007825032070 H 1.820170000000 -5.309410000000 -1.998570000000 1.007825032070 H 0.317300000000 -5.926920000000 -0.058980000000 1.007825032070 H -3.721250000000 4.012310000000 -1.373030000000 1.007825032070 H -5.190600000000 3.157520000000 -1.743790000000 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.00218 B = 0.00157 C = 0.00142 [cm^-1] Rotational constants: A = 65.38613 B = 47.06066 C = 42.65055 [MHz] Nuclear repulsion = 8028.524654489197019 Charge = 1 Multiplicity = 1 Electrons = 384 Nalpha = 192 Nbeta = 192 ==> 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: ANONYMOUS1BE2F606 Blend: 6-31G + LANL2DZ Number of shells: 336 Number of basis function: 546 Number of Cartesian functions: 546 Spherical Harmonics?: false Max angular momentum: 2 Core potential: ANONYMOUS1BE2F606 Number of shells: 5 Number of ECP primitives: 25 Number of ECP core electrons: 60 Max angular momentum: 4 => Loading Basis Set <= Name: (ANONYMOUS1BE2F606 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry AU line 6152 file /share/apps/PSI4/1.1/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 6, 8, 10, 14, 18, 22, 26-29, 31, 33, 35-36, 43-46, 49-50, 56, 60, 67, 71-75, 77, 79-84 entry C line 121 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3-4, 53 entry N line 171 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 5, 7, 9, 11-13, 15-17, 19-21, 23-25, 30, 32, 34, 47-48, 51-52, 54-55, 57-59, 61-63, 68-70, 76, 78, 85-92 entry H line 51 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 37-42 entry F line 271 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 64 entry S line 593 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 65-66 entry O line 221 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 546 546 0 0 0 0 ------------------------------------------------------- Total 546 546 192 192 192 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory (MB): 70095 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS1BE2F606 AUX) Blend: CC-PVDZ-JKFIT + DEF2-QZVPP-JKFIT Number of shells: 1602 Number of basis function: 5377 Number of Cartesian functions: 5377 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 5.4394503434E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -2791.48482444834326 -2.79148e+03 2.32296e-01 @DF-RHF iter 1: -2805.23435538387776 -1.37495e+01 3.41045e-02 @DF-RHF iter 2: -2603.62260184647039 2.01612e+02 9.59499e-02 DIIS @DF-RHF iter 3: -2806.95884033769016 -2.03336e+02 3.72697e-02 DIIS @DF-RHF iter 4: -2794.68208341838363 1.22768e+01 4.08597e-02 DIIS @DF-RHF iter 5: -2823.44385903675038 -2.87618e+01 1.91717e-02 DIIS @DF-RHF iter 6: -2828.37287172290235 -4.92901e+00 4.96217e-03 DIIS @DF-RHF iter 7: -2828.57077673540698 -1.97905e-01 2.41636e-03 DIIS @DF-RHF iter 8: -2828.61477384782347 -4.39971e-02 7.90690e-04 DIIS @DF-RHF iter 9: -2828.62267423459798 -7.90039e-03 2.92593e-04 DIIS @DF-RHF iter 10: -2828.62366945037320 -9.95216e-04 9.09998e-05 DIIS @DF-RHF iter 11: -2828.62382017052005 -1.50720e-04 3.87823e-05 DIIS @DF-RHF iter 12: -2828.62384784625010 -2.76757e-05 1.59339e-05 DIIS @DF-RHF iter 13: -2828.62385202787891 -4.18163e-06 5.91780e-06 DIIS @DF-RHF iter 14: -2828.62385270814684 -6.80268e-07 2.45251e-06 DIIS @DF-RHF iter 15: -2828.62385286632343 -1.58177e-07 1.02171e-06 DIIS @DF-RHF iter 16: -2828.62385290371458 -3.73911e-08 4.47569e-07 DIIS @DF-RHF iter 17: -2828.62385291021110 -6.49652e-09 2.26993e-07 DIIS @DF-RHF iter 18: -2828.62385291180635 -1.59525e-09 9.43904e-08 DIIS @DF-RHF iter 19: -2828.62385291211103 -3.04681e-10 3.94387e-08 DIIS @DF-RHF iter 20: -2828.62385291215514 -4.41105e-11 1.83405e-08 DIIS @DF-RHF iter 21: -2828.62385291216697 -1.18234e-11 8.15335e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -92.367946 2A -26.443873 3A -26.433386 4A -26.431497 5A -26.431013 6A -26.429439 7A -26.420342 8A -20.687067 9A -20.681832 10A -15.777396 11A -15.694481 12A -15.688919 13A -11.624650 14A -11.617454 15A -11.434129 16A -11.427487 17A -11.426490 18A -11.425480 19A -11.384055 20A -11.383376 21A -11.382339 22A -11.380562 23A -11.374903 24A -11.373836 25A -11.372252 26A -11.372030 27A -11.371417 28A -11.365179 29A -11.362395 30A -11.357997 31A -11.356531 32A -11.354240 33A -11.350249 34A -11.343409 35A -11.341885 36A -11.341648 37A -11.340718 38A -11.338806 39A -11.338506 40A -11.336632 41A -11.336365 42A -11.334872 43A -11.315068 44A -11.314170 45A -11.309430 46A -11.307973 47A -11.298404 48A -11.294735 49A -9.379259 50A -7.063564 51A -7.059338 52A -7.058025 53A -4.791868 54A -2.784082 55A -2.772750 56A -2.771268 57A -1.836005 58A -1.828199 59A -1.736007 60A -1.727870 61A -1.727009 62A -1.720091 63A -1.637582 64A -1.497889 65A -1.397609 66A -1.385060 67A -1.321489 68A -1.289350 69A -1.247942 70A -1.225551 71A -1.219098 72A -1.193938 73A -1.186019 74A -1.184696 75A -1.168314 76A -1.153988 77A -1.142254 78A -1.133513 79A -1.125829 80A -1.089980 81A -1.086467 82A -1.071083 83A -1.064916 84A -1.051883 85A -1.047779 86A -1.037974 87A -1.027658 88A -1.010339 89A -0.993429 90A -0.973621 91A -0.968497 92A -0.963926 93A -0.949596 94A -0.942217 95A -0.930833 96A -0.928440 97A -0.923530 98A -0.909369 99A -0.905416 100A -0.901583 101A -0.897986 102A -0.896227 103A -0.889673 104A -0.867990 105A -0.861623 106A -0.855787 107A -0.845267 108A -0.843192 109A -0.816007 110A -0.807526 111A -0.803104 112A -0.795814 113A -0.794712 114A -0.790337 115A -0.789381 116A -0.784583 117A -0.780053 118A -0.776263 119A -0.773174 120A -0.768161 121A -0.756276 122A -0.752458 123A -0.749028 124A -0.746476 125A -0.739643 126A -0.739130 127A -0.738410 128A -0.737799 129A -0.736035 130A -0.731523 131A -0.729783 132A -0.728212 133A -0.727225 134A -0.721636 135A -0.718623 136A -0.704087 137A -0.698068 138A -0.696977 139A -0.690145 140A -0.686159 141A -0.684781 142A -0.683261 143A -0.680179 144A -0.679083 145A -0.677488 146A -0.676681 147A -0.671154 148A -0.657130 149A -0.648067 150A -0.643698 151A -0.636567 152A -0.633860 153A -0.632058 154A -0.630825 155A -0.625060 156A -0.622732 157A -0.621180 158A -0.618785 159A -0.615269 160A -0.614065 161A -0.608135 162A -0.607503 163A -0.604560 164A -0.601770 165A -0.597063 166A -0.595697 167A -0.594240 168A -0.589838 169A -0.587069 170A -0.579752 171A -0.577392 172A -0.573597 173A -0.568146 174A -0.564379 175A -0.560438 176A -0.558513 177A -0.556937 178A -0.550727 179A -0.534230 180A -0.528630 181A -0.522956 182A -0.518195 183A -0.472977 184A -0.471233 185A -0.462357 186A -0.457848 187A -0.429965 188A -0.426636 189A -0.416279 190A -0.415108 191A -0.399118 192A -0.396169 Virtual: 193A -0.025494 194A -0.009160 195A -0.000266 196A 0.019320 197A 0.030431 198A 0.036780 199A 0.037736 200A 0.045616 201A 0.055101 202A 0.060497 203A 0.065068 204A 0.076937 205A 0.083077 206A 0.098532 207A 0.107897 208A 0.120395 209A 0.121349 210A 0.130690 211A 0.132354 212A 0.144244 213A 0.147199 214A 0.151524 215A 0.156768 216A 0.157438 217A 0.160437 218A 0.161725 219A 0.169899 220A 0.172345 221A 0.176879 222A 0.185382 223A 0.185631 224A 0.188077 225A 0.191903 226A 0.196329 227A 0.202307 228A 0.205195 229A 0.206948 230A 0.209741 231A 0.214018 232A 0.216311 233A 0.223287 234A 0.225044 235A 0.226674 236A 0.234591 237A 0.235078 238A 0.236442 239A 0.238938 240A 0.242292 241A 0.246789 242A 0.248218 243A 0.249038 244A 0.249958 245A 0.251843 246A 0.253448 247A 0.257390 248A 0.259306 249A 0.264935 250A 0.268564 251A 0.269196 252A 0.272400 253A 0.274125 254A 0.278840 255A 0.283862 256A 0.290588 257A 0.292766 258A 0.295444 259A 0.300595 260A 0.302387 261A 0.310910 262A 0.313532 263A 0.315951 264A 0.320464 265A 0.325130 266A 0.325884 267A 0.329813 268A 0.330692 269A 0.334875 270A 0.339439 271A 0.344761 272A 0.347037 273A 0.349804 274A 0.353990 275A 0.357424 276A 0.363564 277A 0.366009 278A 0.367411 279A 0.370469 280A 0.376385 281A 0.382006 282A 0.385461 283A 0.389795 284A 0.395768 285A 0.404911 286A 0.418971 287A 0.424726 288A 0.425393 289A 0.438744 290A 0.443763 291A 0.446576 292A 0.451718 293A 0.461802 294A 0.476043 295A 0.486429 296A 0.495218 297A 0.505708 298A 0.509614 299A 0.524595 300A 0.533808 301A 0.538900 302A 0.552860 303A 0.560833 304A 0.576642 305A 0.579876 306A 0.592995 307A 0.605651 308A 0.615898 309A 0.618913 310A 0.630786 311A 0.634886 312A 0.639187 313A 0.640915 314A 0.643205 315A 0.648136 316A 0.649845 317A 0.655403 318A 0.660092 319A 0.662501 320A 0.665900 321A 0.669185 322A 0.672265 323A 0.675781 324A 0.680070 325A 0.683942 326A 0.686148 327A 0.688925 328A 0.694363 329A 0.698420 330A 0.700451 331A 0.705043 332A 0.708413 333A 0.711608 334A 0.715928 335A 0.720649 336A 0.730307 337A 0.734678 338A 0.739323 339A 0.742145 340A 0.747245 341A 0.750748 342A 0.751849 343A 0.758131 344A 0.759524 345A 0.767165 346A 0.775071 347A 0.775888 348A 0.778466 349A 0.782880 350A 0.784071 351A 0.788143 352A 0.796337 353A 0.799923 354A 0.801079 355A 0.811975 356A 0.812920 357A 0.814796 358A 0.823409 359A 0.829492 360A 0.831617 361A 0.834677 362A 0.838901 363A 0.842990 364A 0.847464 365A 0.854756 366A 0.859102 367A 0.869651 368A 0.871746 369A 0.876507 370A 0.882784 371A 0.887882 372A 0.893973 373A 0.900909 374A 0.904407 375A 0.907802 376A 0.911974 377A 0.914543 378A 0.930702 379A 0.932580 380A 0.934707 381A 0.938674 382A 0.947059 383A 0.949643 384A 0.954905 385A 0.960880 386A 0.964832 387A 0.974178 388A 0.977378 389A 0.983773 390A 0.992604 391A 0.993669 392A 0.995087 393A 1.000442 394A 1.007154 395A 1.014175 396A 1.024219 397A 1.028410 398A 1.033120 399A 1.035523 400A 1.040559 401A 1.041174 402A 1.042269 403A 1.045606 404A 1.051542 405A 1.053830 406A 1.057607 407A 1.061273 408A 1.062882 409A 1.066074 410A 1.067226 411A 1.074078 412A 1.080245 413A 1.082224 414A 1.086781 415A 1.089199 416A 1.092101 417A 1.099817 418A 1.105749 419A 1.114240 420A 1.116006 421A 1.117300 422A 1.121538 423A 1.127824 424A 1.129465 425A 1.130997 426A 1.134826 427A 1.136938 428A 1.142095 429A 1.150573 430A 1.151290 431A 1.152335 432A 1.159961 433A 1.161134 434A 1.166135 435A 1.168186 436A 1.170392 437A 1.174470 438A 1.178270 439A 1.181665 440A 1.184286 441A 1.191594 442A 1.197931 443A 1.199290 444A 1.200736 445A 1.203200 446A 1.210429 447A 1.213478 448A 1.217811 449A 1.227030 450A 1.234446 451A 1.239115 452A 1.246376 453A 1.250542 454A 1.251659 455A 1.255220 456A 1.257908 457A 1.272211 458A 1.276157 459A 1.280971 460A 1.291293 461A 1.299524 462A 1.301572 463A 1.313037 464A 1.318918 465A 1.328474 466A 1.338583 467A 1.342470 468A 1.351205 469A 1.359367 470A 1.368025 471A 1.371680 472A 1.383139 473A 1.387351 474A 1.388698 475A 1.399887 476A 1.403615 477A 1.413021 478A 1.418703 479A 1.423061 480A 1.429763 481A 1.433927 482A 1.440209 483A 1.450827 484A 1.454492 485A 1.459685 486A 1.468394 487A 1.478711 488A 1.487639 489A 1.490773 490A 1.507653 491A 1.510712 492A 1.512454 493A 1.526132 494A 1.531578 495A 1.534280 496A 1.538468 497A 1.550931 498A 1.555093 499A 1.559968 500A 1.579995 501A 1.582475 502A 1.595465 503A 1.602423 504A 1.609159 505A 1.622278 506A 1.631192 507A 1.640848 508A 1.642916 509A 1.651859 510A 1.663417 511A 1.671942 512A 1.678008 513A 1.699630 514A 1.708189 515A 1.715823 516A 1.728118 517A 1.734374 518A 1.748415 519A 1.756323 520A 1.769025 521A 1.777432 522A 1.790125 523A 1.792429 524A 1.816801 525A 1.830952 526A 1.841750 527A 1.846408 528A 1.873689 529A 1.890293 530A 1.933593 531A 1.984835 532A 1.993074 533A 2.011959 534A 2.056187 535A 2.065255 536A 2.090820 537A 2.157247 538A 2.180006 539A 2.307245 540A 2.376562 541A 2.426453 542A 2.474038 543A 2.826739 544A 2.866472 545A 3.730409 546A 39.137782 Final Occupation by Irrep: A DOCC [ 192 ] Energy converged. @DF-RHF Final Energy: -2828.62385291216697 => Energetics <= Nuclear Repulsion Energy = 8028.5246544891970188 One-Electron Energy = -19901.7674338021352014 Two-Electron Energy = 9044.6189264007716702 Total Energy = -2828.6238529121674219 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 14.8812 Y: 1.0652 Z: -832.5587 Electronic Dipole Moment: (a.u.) X: -16.4916 Y: 1.6206 Z: 832.2292 Dipole Moment: (a.u.) X: -1.6103 Y: 2.6857 Z: -0.3295 Total: 3.1488 Dipole Moment: (Debye) X: -4.0931 Y: 6.8265 Z: -0.8375 Total: 8.0035 *** tstop() called on c11-3-3.local at Tue Mar 13 12:36:25 2018 Module time: user time = 4820.83 seconds = 80.35 minutes system time = 80.32 seconds = 1.34 minutes total time = 296 seconds = 4.93 minutes Total time: user time = 4820.83 seconds = 80.35 minutes system time = 80.32 seconds = 1.34 minutes total time = 296 seconds = 4.93 minutes => Loading Basis Set <= Name: (ANONYMOUS1BE2F606 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry AU line 6152 file /share/apps/PSI4/1.1/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 6, 8, 10, 14, 18, 22, 26-29, 31, 33, 35-36, 43-46, 49-50, 56, 60, 67, 71-75, 77, 79-84 entry C line 121 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3-4, 53 entry N line 171 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 5, 7, 9, 11-13, 15-17, 19-21, 23-25, 30, 32, 34, 47-48, 51-52, 54-55, 57-59, 61-63, 68-70, 76, 78, 85-92 entry H line 51 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 37-42 entry F line 271 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 64 entry S line 593 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 65-66 entry O line 221 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: (ANONYMOUS1BE2F606 AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1 entry AU line 6066 file /share/apps/PSI4/1.1/share/psi4/basis/def2-qzvpp-ri.gbs atoms 2, 6, 8, 10, 14, 18, 22, 26-29, 31, 33, 35-36, 43-46, 49-50, 56, 60, 67, 71-75, 77, 79-84 entry C line 159 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-ri.gbs atoms 3-4, 53 entry N line 197 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-ri.gbs atoms 5, 7, 9, 11-13, 15-17, 19-21, 23-25, 30, 32, 34, 47-48, 51-52, 54-55, 57-59, 61-63, 68-70, 76, 78, 85-92 entry H line 19 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-ri.gbs atoms 37-42 entry F line 273 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-ri.gbs atoms 64 entry S line 599 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-ri.gbs atoms 65-66 entry O line 235 file /share/apps/PSI4/1.1/share/psi4/basis/cc-pvdz-ri.gbs => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1 entry AU line 2095 (ECP: line 3066) file /share/apps/PSI4/1.1/share/psi4/basis/def2-svp.gbs atoms 2, 6, 8, 10, 14, 18, 22, 26-29, 31, 33, 35-36, 43-46, 49-50, 56, 60, 67, 71-75, 77, 79-84 entry C line 90 file /share/apps/PSI4/1.1/share/psi4/basis/def2-svp.gbs atoms 3-4, 53 entry N line 110 file /share/apps/PSI4/1.1/share/psi4/basis/def2-svp.gbs atoms 5, 7, 9, 11-13, 15-17, 19-21, 23-25, 30, 32, 34, 47-48, 51-52, 54-55, 57-59, 61-63, 68-70, 76, 78, 85-92 entry H line 15 file /share/apps/PSI4/1.1/share/psi4/basis/def2-svp.gbs atoms 37-42 entry F line 150 file /share/apps/PSI4/1.1/share/psi4/basis/def2-svp.gbs atoms 64 entry S line 328 file /share/apps/PSI4/1.1/share/psi4/basis/def2-svp.gbs atoms 65-66 entry O line 130 file /share/apps/PSI4/1.1/share/psi4/basis/def2-svp.gbs -------------------------------------------- FISAPT0 Rob Parrish -------------------------------------------- Do F-SAPT = Yes Do Plot = No Memory = 10.268 [GD] ==> Localization (IBO) <== ==> IBO Localizer 2 <== MinAO Basis = DEF2-SVP Use Ghosts = FALSE Use Stars = FALSE Condition = 1.000E-07 Power = 4 Convergence = 1.000E-12 Maxiter = 200 @IBO Iter: Metric Gradient @IBO 1: 2.6678606736916883E+00 6.320115E+00 @IBO 2: 2.9952614059174558E+00 4.232544E+00 @IBO 3: 3.0789002492201631E+00 1.255705E+00 @IBO 4: 3.0858759801720157E+00 2.016558E-01 @IBO 5: 3.0859878811763819E+00 1.441512E-02 @IBO 6: 3.0859890334205082E+00 1.310888E-03 @IBO 7: 3.0859890775442129E+00 3.089670E-04 @IBO 8: 3.0859890800091456E+00 7.522180E-05 @IBO 9: 3.0859890801529573E+00 1.937919E-05 @IBO 10: 3.0859890801623080E+00 5.313647E-06 @IBO 11: 3.0859890801629954E+00 1.538462E-06 @IBO 12: 3.0859890801630518E+00 4.627771E-07 @IBO 13: 3.0859890801630581E+00 1.424353E-07 @IBO 14: 3.0859890801630581E+00 4.438865E-08 @IBO 15: 3.0859890801630576E+00 1.392157E-08 @IBO 16: 3.0859890801630572E+00 4.379835E-09 @IBO 17: 3.0859890801630576E+00 1.379951E-09 @IBO 18: 3.0859890801630576E+00 4.350618E-10 @IBO 19: 3.0859890801630585E+00 1.371978E-10 @IBO 20: 3.0859890801630581E+00 4.326841E-11 @IBO 21: 3.0859890801630585E+00 1.364532E-11 @IBO 22: 3.0859890801630585E+00 4.302925E-12 @IBO 23: 3.0859890801630581E+00 1.356650E-12 @IBO 24: 3.0859890801630581E+00 4.275939E-13 IBO Localizer 2 converged. ==> Partitioning <== => Atomic Partitioning <= Monomer A: 25 atoms Monomer B: 17 atoms Monomer C: 50 atoms => Link Bond Identification <= Link Bond Selection = AUTOMATIC Charge Completeness = 0.800 Total Link Bonds = 3 -------------------------- N Orb Type Aind1 Aind2 -------------------------- 1 110 BC 26 81 2 165 AC 4 71 3 191 AC 1 44 -------------------------- => Link Bond Assignment <= Link Bond Assignment = C => Partition Summary <= Monomer A: 0 charge, 88 protons, 88 electrons, 44 docc Monomer B: 0 charge, 104 protons, 104 electrons, 52 docc Monomer C: 1 charge, 193 protons, 192 electrons, 96 docc ==> Overlap Integrals <== ==> Kinetic Integrals <== ==> Nuclear Integrals <== Nuclear Repulsion Tot: 8.0285246544892116E+03 [Eh] ==> Coulomb Integrals <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory (MB): 84114 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS1BE2F606 AUX) Blend: CC-PVDZ-JKFIT + DEF2-QZVPP-JKFIT Number of shells: 1602 Number of basis function: 5377 Number of Cartesian functions: 5377 Spherical Harmonics?: false Max angular momentum: 6 ==> Relaxed SCF Equations <== ==> SCF A: <== Maxiter = 100 E Tol = 1.000E-08 D Tol = 1.000E-08 Max DIIS Vectors = 10 Iter N: E dE |D| Iter 1: -5.3804084643670217E+02 -5.380E+02 9.249E-02 Iter 2: -5.9478045500238261E+02 -5.674E+01 1.001E-02 DIIS Iter 3: -5.7309494914935112E+02 2.169E+01 3.077E-02 DIIS Iter 4: -5.9520810633507551E+02 -2.211E+01 4.398E-03 DIIS Iter 5: -5.9553542823304269E+02 -3.273E-01 4.063E-03 DIIS Iter 6: -5.9588180172361706E+02 -3.464E-01 2.605E-03 DIIS Iter 7: -5.9592979675972049E+02 -4.800E-02 3.319E-03 DIIS Iter 8: -5.9595714038277492E+02 -2.734E-02 2.355E-03 DIIS Iter 9: -5.9598396470466196E+02 -2.682E-02 2.330E-03 DIIS Iter 10: -5.9602804186722665E+02 -4.408E-02 9.596E-04 DIIS Iter 11: -5.9603808744568198E+02 -1.005E-02 2.949E-04 DIIS Iter 12: -5.9603979170942137E+02 -1.704E-03 1.547E-04 DIIS Iter 13: -5.9604012564660184E+02 -3.339E-04 9.741E-05 DIIS Iter 14: -5.9604032167007574E+02 -1.960E-04 6.410E-05 DIIS Iter 15: -5.9604057214134855E+02 -2.505E-04 4.986E-05 DIIS Iter 16: -5.9604106103509821E+02 -4.889E-04 3.132E-05 DIIS Iter 17: -5.9604131611423213E+02 -2.551E-04 1.748E-05 DIIS Iter 18: -5.9604135006084994E+02 -3.395E-05 7.789E-06 DIIS Iter 19: -5.9604135322914931E+02 -3.168E-06 5.153E-06 DIIS Iter 20: -5.9604135512966934E+02 -1.901E-06 3.755E-06 DIIS Iter 21: -5.9604135688764723E+02 -1.758E-06 1.795E-06 DIIS Iter 22: -5.9604135713875075E+02 -2.511E-07 1.221E-06 DIIS Iter 23: -5.9604135721948887E+02 -8.074E-08 1.063E-06 DIIS Iter 24: -5.9604135729168229E+02 -7.219E-08 9.118E-07 DIIS Iter 25: -5.9604135741357038E+02 -1.219E-07 4.983E-07 DIIS Iter 26: -5.9604135746066402E+02 -4.709E-08 1.398E-07 DIIS Iter 27: -5.9604135746369843E+02 -3.034E-09 5.335E-08 DIIS Iter 28: -5.9604135746382121E+02 -1.228E-10 3.636E-08 DIIS Iter 29: -5.9604135746391069E+02 -8.947E-11 2.660E-08 DIIS Iter 30: -5.9604135746399845E+02 -8.777E-11 1.775E-08 DIIS Iter 31: -5.9604135746403585E+02 -3.740E-11 8.041E-09 DIIS FISAPTSCF Converged. Final SCF Energy: -5.9604135746403585E+02 [Eh] => Occupied Orbital Energies <= 1 -29.572870 2 -15.712038 3 -15.710072 4 -11.470404 5 -11.378788 6 -11.376126 7 -11.318831 8 -11.311354 9 -11.310512 10 -11.305947 11 -5.514728 12 -3.848677 13 -3.826550 14 -3.814293 15 -1.394077 16 -1.223210 17 -1.161089 18 -1.111275 19 -1.030782 20 -1.021295 21 -0.943754 22 -0.912698 23 -0.871064 24 -0.780128 25 -0.752709 26 -0.715765 27 -0.695926 28 -0.685079 29 -0.675226 30 -0.669859 31 -0.651317 32 -0.640464 33 -0.636634 34 -0.633571 35 -0.630960 36 -0.620553 37 -0.616776 38 -0.607160 39 -0.583615 40 -0.569812 41 -0.568680 42 -0.565633 43 -0.551706 44 -0.474177 => Virtual Orbital Energies <= 45 -0.132649 46 -0.023949 47 -0.011279 48 0.028378 49 0.032794 50 0.039153 51 0.041969 52 0.044893 53 0.052222 54 0.062141 55 0.073273 56 0.075913 57 0.085341 58 0.091202 59 0.093017 60 0.105573 61 0.112049 62 0.116923 63 0.120913 64 0.125188 65 0.125948 66 0.142311 67 0.143205 68 0.150564 69 0.155271 70 0.157895 71 0.159435 72 0.162569 73 0.164811 74 0.169217 75 0.176339 76 0.183269 77 0.185282 78 0.188310 79 0.191503 80 0.199968 81 0.202107 82 0.204772 83 0.207047 84 0.211312 85 0.213353 86 0.221179 87 0.223521 88 0.229047 89 0.233136 90 0.235106 91 0.237565 92 0.238610 93 0.243653 94 0.248428 95 0.250861 96 0.252677 97 0.254345 98 0.255721 99 0.257906 100 0.260467 101 0.261389 102 0.264538 103 0.266481 104 0.270642 105 0.272613 106 0.273373 107 0.280222 108 0.282357 109 0.286032 110 0.289523 111 0.292355 112 0.294130 113 0.303751 114 0.311132 115 0.314861 116 0.316093 117 0.319472 118 0.324967 119 0.330957 120 0.337592 121 0.339122 122 0.341831 123 0.344384 124 0.347368 125 0.350945 126 0.354543 127 0.363140 128 0.368178 129 0.370537 130 0.375959 131 0.381396 132 0.385622 133 0.391994 134 0.398295 135 0.399991 136 0.409237 137 0.414744 138 0.419972 139 0.425225 140 0.427671 141 0.433799 142 0.445471 143 0.448000 144 0.456149 145 0.462960 146 0.471274 147 0.492626 148 0.496519 149 0.500247 150 0.502118 151 0.509119 152 0.528786 153 0.534674 154 0.546165 155 0.550469 156 0.559457 157 0.562383 158 0.575007 159 0.580340 160 0.586731 161 0.593356 162 0.603751 163 0.617225 164 0.631275 165 0.633975 166 0.636204 167 0.640824 168 0.649924 169 0.652124 170 0.654090 171 0.657393 172 0.663792 173 0.664630 174 0.672323 175 0.676042 176 0.676908 177 0.680194 178 0.683666 179 0.689863 180 0.692985 181 0.697585 182 0.700885 183 0.705694 184 0.710171 185 0.714001 186 0.716898 187 0.721555 188 0.726811 189 0.728691 190 0.731337 191 0.734083 192 0.738336 193 0.743153 194 0.747150 195 0.753149 196 0.760810 197 0.763553 198 0.765915 199 0.774752 200 0.778922 201 0.781233 202 0.785742 203 0.788047 204 0.793008 205 0.795000 206 0.800336 207 0.802065 208 0.802617 209 0.808990 210 0.812739 211 0.820380 212 0.824087 213 0.826910 214 0.829573 215 0.840503 216 0.844402 217 0.850891 218 0.854306 219 0.861620 220 0.868873 221 0.870944 222 0.879261 223 0.882204 224 0.883701 225 0.890860 226 0.895800 227 0.901997 228 0.910003 229 0.914918 230 0.917908 231 0.922821 232 0.928892 233 0.935345 234 0.938700 235 0.940967 236 0.944723 237 0.958586 238 0.960660 239 0.965857 240 0.967660 241 0.976814 242 0.980952 243 0.989425 244 0.994676 245 1.000647 246 1.003808 247 1.007427 248 1.016255 249 1.020184 250 1.027326 251 1.032069 252 1.035038 253 1.038948 254 1.041740 255 1.044782 256 1.050793 257 1.051685 258 1.057813 259 1.058906 260 1.062468 261 1.063997 262 1.069171 263 1.071270 264 1.073173 265 1.076986 266 1.082380 267 1.083109 268 1.084321 269 1.090946 270 1.093721 271 1.098220 272 1.099835 273 1.106461 274 1.110628 275 1.114561 276 1.116533 277 1.122863 278 1.126718 279 1.129674 280 1.132094 281 1.133588 282 1.137171 283 1.139933 284 1.142653 285 1.145377 286 1.149349 287 1.153887 288 1.155589 289 1.157359 290 1.163476 291 1.167393 292 1.168645 293 1.174326 294 1.177159 295 1.178255 296 1.183033 297 1.186462 298 1.192160 299 1.192884 300 1.196221 301 1.202196 302 1.208024 303 1.213210 304 1.216018 305 1.221723 306 1.225176 307 1.232139 308 1.234970 309 1.243705 310 1.245593 311 1.252429 312 1.258934 313 1.266724 314 1.271662 315 1.276220 316 1.279990 317 1.283720 318 1.297769 319 1.301187 320 1.303248 321 1.304784 322 1.327670 323 1.329888 324 1.333663 325 1.341541 326 1.346957 327 1.357839 328 1.363864 329 1.367374 330 1.369141 331 1.379778 332 1.391233 333 1.396460 334 1.400362 335 1.408907 336 1.419760 337 1.431490 338 1.437559 339 1.439816 340 1.443898 341 1.455281 342 1.468153 343 1.476714 344 1.490804 345 1.497950 346 1.508163 347 1.517096 348 1.535351 349 1.542990 350 1.549746 351 1.566488 352 1.572105 353 1.588289 354 1.594287 355 1.605449 356 1.622287 357 1.628781 358 1.640705 359 1.645373 360 1.669309 361 1.675597 362 1.686319 363 1.695896 364 1.712537 365 1.733718 366 1.740307 367 1.770679 368 1.787755 369 1.800781 370 1.816434 371 1.852862 372 1.860869 373 1.871555 374 1.894442 375 1.919353 376 1.976518 377 1.987431 378 1.991858 379 2.002448 380 2.057419 381 2.091168 382 2.134104 383 2.154096 384 2.187763 385 2.442358 386 2.443377 387 2.524183 388 2.533439 389 2.677265 390 2.759793 391 2.820362 392 2.890895 393 2.974733 394 2.997351 395 3.038719 396 3.053523 397 3.111992 398 3.131684 399 3.185734 400 3.196501 401 3.206023 402 3.225802 403 3.249020 404 3.297366 405 3.310581 406 3.314337 407 3.409625 408 3.548931 409 3.651132 410 3.679993 411 3.716076 412 3.752974 413 3.793238 414 3.833689 415 3.862642 416 3.954525 417 4.202167 418 4.218129 419 6.950163 420 6.980352 421 7.053880 422 7.101661 423 7.103532 424 7.114212 425 7.131299 426 7.147555 427 7.153625 428 7.168281 429 7.177253 430 7.184341 431 7.250731 432 7.267984 433 7.305010 434 7.310529 435 7.339680 436 7.371998 437 12.884332 438 17.793006 439 17.857252 440 18.011674 441 18.069428 442 18.166161 443 18.301216 444 18.350621 445 42.760871 446 42.780735 447 42.782684 448 42.797461 449 42.820529 450 42.837932 ==> SCF B: <== Maxiter = 100 E Tol = 1.000E-08 D Tol = 1.000E-08 Max DIIS Vectors = 10 Iter N: E dE |D| Iter 1: -9.0744026224688764E+02 -9.074E+02 2.053E-03 Iter 2: -9.0745220392054841E+02 -1.194E-02 1.474E-04 DIIS Iter 3: -9.0745247686390121E+02 -2.729E-04 4.654E-05 DIIS Iter 4: -9.0745251280839739E+02 -3.594E-05 2.196E-05 DIIS Iter 5: -9.0745252407250712E+02 -1.126E-05 6.942E-06 DIIS Iter 6: -9.0745252639057969E+02 -2.318E-06 2.358E-06 DIIS Iter 7: -9.0745252674236269E+02 -3.518E-07 7.552E-07 DIIS Iter 8: -9.0745252677117026E+02 -2.881E-08 3.180E-07 DIIS Iter 9: -9.0745252677331439E+02 -2.144E-09 1.546E-07 DIIS Iter 10: -9.0745252677401345E+02 -6.991E-10 6.997E-08 DIIS Iter 11: -9.0745252677416397E+02 -1.505E-10 2.169E-08 DIIS Iter 12: -9.0745252677417773E+02 -1.376E-11 6.718E-09 DIIS FISAPTSCF Converged. Final SCF Energy: -9.0745252677417773E+02 [Eh] => Occupied Orbital Energies <= 1 -26.454771 2 -26.444634 3 -26.443488 4 -26.442739 5 -26.439149 6 -26.431180 7 -11.636480 8 -11.629949 9 -11.400761 10 -11.398362 11 -11.396826 12 -11.393178 13 -11.390739 14 -11.386945 15 -1.846431 16 -1.839594 17 -1.746397 18 -1.739583 19 -1.737149 20 -1.731055 21 -1.296583 22 -1.200868 23 -1.139917 24 -1.077548 25 -1.064267 26 -0.979444 27 -0.969499 28 -0.919106 29 -0.915370 30 -0.913985 31 -0.909075 32 -0.872357 33 -0.858213 34 -0.816856 35 -0.806644 36 -0.804246 37 -0.798541 38 -0.793881 39 -0.762927 40 -0.757695 41 -0.756615 42 -0.748742 43 -0.747257 44 -0.746198 45 -0.740978 46 -0.707944 47 -0.691392 48 -0.663572 49 -0.638449 50 -0.629374 51 -0.480206 52 -0.476074 => Virtual Orbital Energies <= 53 -0.215365 54 -0.040050 55 -0.030932 56 -0.020490 57 -0.015992 58 -0.001551 59 0.012424 60 0.030058 61 0.037064 62 0.044415 63 0.051610 64 0.058988 65 0.061688 66 0.064734 67 0.067910 68 0.078864 69 0.086364 70 0.093944 71 0.104198 72 0.111175 73 0.115457 74 0.116445 75 0.126454 76 0.127786 77 0.133529 78 0.140766 79 0.144628 80 0.150090 81 0.152728 82 0.159408 83 0.160512 84 0.165293 85 0.169338 86 0.177816 87 0.180542 88 0.184586 89 0.187245 90 0.188921 91 0.195954 92 0.197205 93 0.204807 94 0.207455 95 0.210466 96 0.214739 97 0.222251 98 0.223997 99 0.228237 100 0.232574 101 0.236089 102 0.237352 103 0.240000 104 0.241069 105 0.243751 106 0.244996 107 0.250239 108 0.250562 109 0.255116 110 0.256902 111 0.259977 112 0.261148 113 0.266491 114 0.271147 115 0.274518 116 0.276151 117 0.280253 118 0.284407 119 0.291414 120 0.298619 121 0.303679 122 0.305084 123 0.306664 124 0.312939 125 0.318102 126 0.321551 127 0.322247 128 0.326449 129 0.330600 130 0.334449 131 0.336772 132 0.342333 133 0.346882 134 0.349186 135 0.355397 136 0.359113 137 0.360655 138 0.366692 139 0.368627 140 0.368815 141 0.374246 142 0.382762 143 0.393692 144 0.399404 145 0.402608 146 0.405496 147 0.418685 148 0.427520 149 0.429316 150 0.436033 151 0.446533 152 0.452347 153 0.454678 154 0.465333 155 0.469662 156 0.478422 157 0.480815 158 0.484094 159 0.492982 160 0.498577 161 0.502379 162 0.507454 163 0.516089 164 0.525000 165 0.531390 166 0.532884 167 0.537748 168 0.548986 169 0.550958 170 0.560625 171 0.568612 172 0.576917 173 0.586965 174 0.592618 175 0.594713 176 0.599579 177 0.611692 178 0.617327 179 0.620719 180 0.629055 181 0.633240 182 0.640147 183 0.642297 184 0.643836 185 0.646631 186 0.655824 187 0.656841 188 0.658465 189 0.661850 190 0.665830 191 0.671875 192 0.674004 193 0.676882 194 0.680340 195 0.686066 196 0.689407 197 0.690593 198 0.696575 199 0.697855 200 0.704180 201 0.708784 202 0.713760 203 0.716986 204 0.725295 205 0.728688 206 0.732173 207 0.733014 208 0.736642 209 0.739569 210 0.741959 211 0.750953 212 0.760367 213 0.761285 214 0.766551 215 0.775603 216 0.778850 217 0.781815 218 0.786009 219 0.788579 220 0.790377 221 0.793723 222 0.797069 223 0.802547 224 0.810590 225 0.815500 226 0.819697 227 0.821590 228 0.824237 229 0.829013 230 0.831415 231 0.833574 232 0.838709 233 0.851812 234 0.855828 235 0.856954 236 0.862642 237 0.870064 238 0.877078 239 0.888296 240 0.890206 241 0.892341 242 0.901196 243 0.901905 244 0.909722 245 0.915580 246 0.918749 247 0.926193 248 0.930810 249 0.935718 250 0.946887 251 0.954210 252 0.959526 253 0.973699 254 0.980401 255 0.987241 256 0.991260 257 0.993640 258 0.999416 259 1.006297 260 1.007843 261 1.016339 262 1.021221 263 1.031912 264 1.034999 265 1.037123 266 1.039798 267 1.045508 268 1.053047 269 1.054445 270 1.057232 271 1.059583 272 1.062539 273 1.063397 274 1.068543 275 1.072640 276 1.075984 277 1.086403 278 1.089441 279 1.095862 280 1.100911 281 1.101339 282 1.109086 283 1.117107 284 1.119176 285 1.124726 286 1.129335 287 1.134442 288 1.137666 289 1.140099 290 1.144313 291 1.154445 292 1.160225 293 1.164845 294 1.166826 295 1.169692 296 1.174830 297 1.185357 298 1.189927 299 1.194317 300 1.199449 301 1.210859 302 1.217955 303 1.223778 304 1.233812 305 1.247438 306 1.251853 307 1.252540 308 1.267166 309 1.269729 310 1.272979 311 1.294376 312 1.301459 313 1.305551 314 1.308694 315 1.328497 316 1.334221 317 1.341650 318 1.347748 319 1.349918 320 1.359999 321 1.369508 322 1.382704 323 1.391742 324 1.395781 325 1.402900 326 1.409715 327 1.420413 328 1.425123 329 1.427903 330 1.439838 331 1.450088 332 1.457332 333 1.463741 334 1.465100 335 1.469332 336 1.481425 337 1.490639 338 1.493446 339 1.499687 340 1.514968 341 1.516950 342 1.525486 343 1.529731 344 1.536969 345 1.559631 346 1.574444 347 1.578861 348 1.582675 349 1.602390 350 1.624036 351 1.634587 352 1.642612 353 1.648238 354 1.663527 355 1.674415 356 1.690449 357 1.696000 358 1.705710 359 1.714449 360 1.735976 361 1.743615 362 1.752815 363 1.769632 364 1.776543 365 1.779150 366 1.799182 367 1.815502 368 1.819657 369 1.832083 370 1.844274 371 1.872897 372 1.892269 373 1.927750 374 1.938884 375 1.948587 376 1.969936 377 1.975604 378 1.996757 379 2.014866 380 2.023469 381 2.040193 382 2.041800 383 2.057367 384 2.075842 385 2.087796 386 2.100077 387 2.116208 388 2.140800 389 2.164246 390 2.191904 391 2.209346 392 2.242394 393 2.258810 394 2.294434 395 2.309709 396 2.336565 397 2.363889 398 2.399237 399 2.415354 400 2.419712 401 2.462412 402 2.509867 403 2.603175 404 2.682207 405 2.704490 406 2.733410 407 2.752251 408 2.782399 409 2.809862 410 2.821409 411 2.855015 412 2.901691 413 2.927932 414 2.950629 415 2.991064 416 3.016249 417 3.083252 418 3.117845 419 3.187830 420 3.196938 421 3.210973 422 3.230889 423 3.266834 424 3.274351 425 3.285681 426 3.300514 427 3.329333 428 3.335397 429 3.380003 430 3.415039 431 3.443109 432 3.475253 433 3.476965 434 3.574236 435 3.719142 436 3.936598 437 4.042234 438 4.207893 439 4.683457 440 4.720597 441 10.628076 442 17.891604 443 17.899223 444 17.921939 445 18.026580 446 18.027856 447 18.168937 448 18.178314 449 18.843904 450 24.960786 ==> Frozen Core <== ------------------ Range A B ------------------ nbf 546 546 nmo 450 450 nocc 44 52 nvir 406 398 nfocc 9 14 naocc 35 38 navir 406 398 nfvir 0 0 ------------------ ==> Unification <== ==> dHF <== E ABC(HF) = -2.8286238529121670E+03 [Eh] E AC(0) = -2.0090383358543477E+03 [Eh] E BC(0) = -2.3101222513098410E+03 [Eh] E A(0) = -5.5982655831319141E+02 [Eh] E B(0) = -8.8644231116158937E+02 [Eh] E AC(HF) = -1.9510378248269935E+03 [Eh] E BC(HF) = -2.3101099867825505E+03 [Eh] E AB(HF) = -1.3931435348781865E+03 [Eh] E A(HF) = -5.0670119183976760E+02 [Eh] E B(HF) = -8.8642710280824974E+02 [Eh] E C = -1.4083310770534272E+03 [Eh] E HF = 8.2205657198594508E+01 [Eh] ==> Electrostatics <== Elst10,r = -0.016579399868 [Eh] ==> Exchange <== Exch10(S^2) = 0.010697029798 [Eh] Exch10 = 0.010728638619 [Eh] ==> Induction <== Ind20,u (A<-B) = -0.001789351436 [Eh] Ind20,u (B<-A) = -0.194693713916 [Eh] Ind20,u = -0.196483065353 [Eh] Exch-Ind20,u (A<-B) = 0.000780230619 [Eh] Exch-Ind20,u (B<-A) = 0.195706070547 [Eh] Exch-Ind20,u = 0.196486301166 [Eh] ==> CPHF Iterations <== Maxiter = 100 Convergence = 1.000E-08 ----------------------------------------- Iter Monomer A Monomer B Time [s] ----------------------------------------- 1 1.025E-01 4.278E-01 13 2 2.617E-02 9.428E-02 25 3 1.466E-02 3.467E-02 38 4 6.366E-03 7.675E-03 50 5 6.303E-03 2.517E-03 63 6 3.072E-03 7.223E-04 75 7 2.333E-03 3.295E-04 88 8 1.290E-03 1.503E-04 100 9 1.501E-03 5.641E-05 113 10 1.371E-03 2.346E-05 125 11 4.474E-04 7.690E-06 138 12 2.084E-04 2.061E-06 150 13 8.609E-05 9.262E-07 163 14 7.713E-05 3.373E-07 175 15 8.791E-05 1.258E-07 188 16 3.183E-05 4.140E-08 200 17 7.279E-06 1.765E-08 213 18 2.642E-06 6.866E-09* 225 19 7.933E-07 6.866E-09* 232 20 5.681E-07 6.866E-09* 238 21 4.577E-07 6.866E-09* 245 22 1.391E-07 6.866E-09* 252 23 4.982E-08 6.866E-09* 259 24 9.674E-09* 6.866E-09* 265 ----------------------------------------- Ind20,r (A<-B) = -0.002027115531 [Eh] Ind20,r (B<-A) = -0.330242084877 [Eh] Ind20,r = -0.332269200409 [Eh] Exch-Ind20,r (A<-B) = 0.000883708026 [Eh] Exch-Ind20,r (B<-A) = 0.333997837735 [Eh] Exch-Ind20,r = 0.334881545761 [Eh] ==> F-SAPT Localization (IBO) <== Local Orbitals for Monomer A: ==> IBO Localizer 2 <== MinAO Basis = DEF2-SVP Use Ghosts = FALSE Use Stars = FALSE Condition = 1.000E-07 Power = 4 Convergence = 1.000E-12 Maxiter = 200 @IBO Iter: Metric Gradient @IBO 1: 2.0076893990993159E+00 1.872495E+00 @IBO 2: 2.0959471996835819E+00 1.133910E+00 @IBO 3: 2.1301229895174649E+00 4.781301E-01 @IBO 4: 2.1339837916513131E+00 6.079737E-02 @IBO 5: 2.1340185719082081E+00 8.829524E-04 @IBO 6: 2.1340185805072025E+00 1.684554E-05 @IBO 7: 2.1340185805136760E+00 9.138869E-07 @IBO 8: 2.1340185805136929E+00 5.275191E-08 @IBO 9: 2.1340185805136933E+00 3.069898E-09 @IBO 10: 2.1340185805136929E+00 1.781289E-10 @IBO 11: 2.1340185805136933E+00 1.025496E-11 @IBO 12: 2.1340185805136933E+00 5.858750E-13 IBO Localizer 2 converged. Local Orbitals for Monomer B: ==> IBO Localizer 2 <== MinAO Basis = DEF2-SVP Use Ghosts = FALSE Use Stars = FALSE Condition = 1.000E-07 Power = 4 Convergence = 1.000E-12 Maxiter = 200 @IBO Iter: Metric Gradient @IBO 1: 1.8959137769845971E+00 4.036963E+00 @IBO 2: 2.2788059397430613E+00 3.522406E+00 @IBO 3: 2.3550915564764501E+00 9.606100E-01 @IBO 4: 2.3597730855301053E+00 3.409682E-01 @IBO 5: 2.3603984958330249E+00 2.756165E-02 @IBO 6: 2.3604009816830289E+00 2.165388E-04 @IBO 7: 2.3604009823256651E+00 2.581614E-05 @IBO 8: 2.3604009823526129E+00 6.127511E-06 @IBO 9: 2.3604009823541499E+00 1.467050E-06 @IBO 10: 2.3604009823542387E+00 3.534263E-07 @IBO 11: 2.3604009823542440E+00 8.551276E-08 @IBO 12: 2.3604009823542444E+00 2.075030E-08 @IBO 13: 2.3604009823542444E+00 5.045057E-09 @IBO 14: 2.3604009823542444E+00 1.228319E-09 @IBO 15: 2.3604009823542444E+00 2.993915E-10 @IBO 16: 2.3604009823542444E+00 7.305074E-11 @IBO 17: 2.3604009823542444E+00 1.784487E-11 @IBO 18: 2.3604009823542449E+00 4.365295E-12 @IBO 19: 2.3604009823542444E+00 1.069742E-12 @IBO 20: 2.3604009823542449E+00 2.627349E-13 IBO Localizer 2 converged. ==> F-SAPT Electrostatics <== ==> DF_Helper <== nao = 546 naux = 5377 Scwarz cutoff = 1.000000E-12 mem (doubles) = 11025000000 nthreads = 20 Algorithm = DIRECT AO_core? = 1 MO_core? = 0 hold metric = 0 metric power = -5.000000E-01 Fitting condition = 1.000000E-12 Mask sparsity (%) = (33.768063) Elst10,r = -0.016579095388 [Eh] ==> F-SAPT Exchange <== ==> DF_Helper <== nao = 546 naux = 5377 Scwarz cutoff = 1.000000E-12 mem (doubles) = 11025000000 nthreads = 20 Algorithm = DIRECT AO_core? = 1 MO_core? = 0 hold metric = 0 metric power = -5.000000E-01 Fitting condition = 1.000000E-12 Mask sparsity (%) = (33.768063) Exch10(S^2) = 0.010845278529 [Eh] Scaling F-SAPT Exch10(S^2) by 1.003E+00 to match Exch10 ==> F-SAPT Induction <== ==> DF_Helper <== nao = 546 naux = 5377 Scwarz cutoff = 1.000000E-12 mem (doubles) = 11025000000 nthreads = 20 Algorithm = DIRECT AO_core? = 1 MO_core? = 0 hold metric = 0 metric power = -5.000000E-01 Fitting condition = 1.000000E-12 Mask sparsity (%) = (33.768063) Ind20,u (A<-B) = -0.002648463994 [Eh] Ind20,u (B<-A) = 0.500658522674 [Eh] Ind20,u = 0.498010058680 [Eh] Exch-Ind20,u (A<-B) = -0.013638706583 [Eh] Exch-Ind20,u (B<-A) = -0.533199829583 [Eh] Exch-Ind20,u = -0.546838536166 [Eh] Scaling for delta HF = 3.147E+04 Scaling for response (A<-B) = 1.133E+00 Scaling for response (B<-A) = 3.710E+00 Scaling for total (A<-B) = 3.566E+04 Scaling for total (B<-A) = 1.168E+05 ==> F-SAPT Dispersion <== ==> DF_Helper <== nao = 546 naux = 4228 Scwarz cutoff = 1.000000E-12 mem (doubles) = 11023563474 nthreads = 20 Algorithm = DIRECT AO_core? = 1 MO_core? = 0 hold metric = 0 metric power = -5.000000E-01 Fitting condition = 1.000000E-12 Mask sparsity (%) = (33.768063) Disp20 = -0.005466936221 [Eh] Exch-Disp20 = 0.000623484544 [Eh] ==> F-SAPT Output <== F-SAPT Data Filepath = fsapt/ ==> Results <== SAPT Results -------------------------------------------------------------------------------------------------------- Electrostatics -16.57939987 [mEh] -10.40373092 [kcal/mol] -43.52921435 [kJ/mol] Elst10,r -16.57939987 [mEh] -10.40373092 [kcal/mol] -43.52921435 [kJ/mol] Exchange 10.72863862 [mEh] 6.73232266 [kcal/mol] 28.16804069 [kJ/mol] Exch10 10.72863862 [mEh] 6.73232266 [kcal/mol] 28.16804069 [kJ/mol] Exch10(S^2) 10.69702980 [mEh] 6.71248782 [kcal/mol] 28.08505174 [kJ/mol] Induction 82211.50795984 [mEh] 51588.50225413 [kcal/mol] 215846.31414857 [kJ/mol] Ind20,r -332.26920041 [mEh] -208.50207981 [kcal/mol] -872.37278567 [kJ/mol] Exch-Ind20,r 334.88154576 [mEh] 210.14135134 [kcal/mol] 879.23149840 [kJ/mol] delta HF,r (2) 82208.89561449 [mEh] 51586.86298260 [kcal/mol] 215839.45543585 [kJ/mol] Induction (A<-B) -35983.47176011 [mEh] -22579.97037245 [kcal/mol] -94474.60510618 [kJ/mol] Induction (B<-A) 118194.97971996 [mEh] 74168.47262658 [kcal/mol] 310320.91925475 [kJ/mol] Dispersion -4.84345168 [mEh] -3.03931194 [kcal/mol] -12.71648238 [kJ/mol] Disp20 -5.46693622 [mEh] -3.43055441 [kcal/mol] -14.35344105 [kJ/mol] Exch-Disp20 0.62348454 [mEh] 0.39124247 [kcal/mol] 1.63695867 [kJ/mol] Total HF 82205.65719859 [mEh] 51584.83084586 [kcal/mol] 215830.95297491 [kJ/mol] Total SAPT0 82200.81374692 [mEh] 51581.79153392 [kcal/mol] 215818.23649253 [kJ/mol] -------------------------------------------------------------------------------------------------------- Han Solo: This is *not* gonna work. Luke Skywalker: Why didn't you say so before? Han Solo: I *did* say so before. *** Psi4 exiting successfully. Buy a developer a beer!