----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3.2 release Git: Rev {HEAD} ecbda83 R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw, A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz ----------------------------------------------------------------------- Psi4 started on: Wednesday, 07 April 2021 10:49AM Process ID: 148529 Host: warshel PSIDATADIR: /usr/local/Psi4-1.3.2/share/psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- memory 4000MB molecule dimer { 0 1 -- 0 2 Mo 9.30903004512657 5.62519007494378 2.92750415845036 C 9.49819581155604 7.10115012090801 4.19939824730913 O 9.57943028441539 7.9649884734327 4.95876056944112 C 6.97849302947309 5.51846569964651 2.92748894167096 H 6.3929794846788 6.42259628162326 2.92747530430719 C 7.41087140487175 4.79896245095573 1.77731550552336 H 7.22297782449598 5.0720659388528 0.75201121770989 C 8.10575672388627 3.64718068050667 2.21887045298996 C 11.29146687582394 4.55774030695677 2.92749138794927 C 11.27775935317315 5.24713079299344 4.15389795172563 H 11.19152540596339 4.67093946041584 5.06454691283796 H 11.84688161227268 6.16281108780105 4.23631381896929 C 7.41085380396931 4.79898045708937 4.07767994526158 H 7.22294556970315 5.07210054831788 5.10297710725481 C 8.10574459039014 3.6471903202795 3.63615304692477 C 11.27775000866479 5.24715125817587 1.70109573304285 H 11.19151341668061 4.67097272338775 0.79043895734652 H 11.84687065238682 6.16283384460451 1.61869060260992 C 9.49817936349575 7.10115624255203 1.65561395698195 O 9.57940810231626 7.96499829184437 0.89625566695096 H 8.57081996771337 2.90527585776166 1.59107075186554 H 8.57079715802495 2.90529371938865 4.26397050126866 -- 0 2 Cl 11.302839511 2.787155368 2.927479262 } basis { assign Mo avdz-pp assign C jun-cc-pVDZ assign O jun-cc-pVDZ assign H jun-cc-pVDZ assign Cl jun-cc-pVDZ } energy('fisapt0') -------------------------------------------------------------------------- Memory set to 3.725 GiB by Python driver. *** tstart() called on warshel *** at Wed Apr 7 10:49:47 2021 => Loading Basis Set <= Name: ANONYMOUSD9F4E802 Role: ORBITAL Keyword: BASIS atoms 1 entry MO line 19 (ECP: line 95) file /home/luqing/projects/S66a8/endo-exo/Mo/3rd-sapt/fisapt0/separate-FG/psi4-fisapt0/2-chloroallyl/avdz-pp.gbs atoms 2, 4, 6, 8-10, 13, 15-16, 19 entry C line 164 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz.gbs atoms 3, 20 entry O line 232 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz.gbs atoms 5, 7, 11-12, 14, 17-18, 21-22 entry H line 36 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz.gbs atoms 23 entry CL line 728 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MO -0.176319475695 0.292812647009 0.000004162467 97.905404820000 C 0.012846290735 1.768772692973 1.271898251326 12.000000000000 O 0.094080763594 2.632611045498 2.031260573458 15.994914619570 C -2.506856491348 0.186088271712 -0.000011054312 12.000000000000 H -3.092370036142 1.090218853688 -0.000024691676 1.007825032230 C -2.074478115949 -0.533414976979 -1.150184490460 12.000000000000 H -2.262371696325 -0.260311489082 -2.175488778273 1.007825032230 C -1.379592796935 -1.685196747428 -0.708629542993 12.000000000000 C 1.806117355003 -0.774637120978 -0.000008608034 12.000000000000 C 1.792409832352 -0.085246634941 1.226397955742 12.000000000000 H 1.706175885142 -0.661437967519 2.137046916855 1.007825032230 H 2.361532091451 0.830433659866 1.308813822986 1.007825032230 C -2.074495716852 -0.533396970845 1.150179949278 12.000000000000 H -2.262403951118 -0.260276879617 2.175477111271 1.007825032230 C -1.379604930431 -1.685187107655 0.708653050941 12.000000000000 C 1.792400487844 -0.085226169759 -1.226404262940 12.000000000000 H 1.706163895859 -0.661404704547 -2.137061038637 1.007825032230 H 2.361521131566 0.830456416670 -1.308809393373 1.007825032230 C 0.012829842675 1.768778814617 -1.271886039001 12.000000000000 O 0.094058581495 2.632620863910 -2.031244329032 15.994914619570 H -0.914529553108 -2.427101570173 -1.336429244118 1.007825032230 H -0.914552362796 -2.427083708546 1.336470505285 1.007825032230 CL 1.817489990179 -2.545222059935 -0.000020733983 34.968852682000 Running in c1 symmetry. Rotational constants: A = 0.02333 B = 0.01758 C = 0.01494 [cm^-1] Rotational constants: A = 699.55042 B = 527.10249 C = 447.95296 [MHz] Nuclear repulsion = 1094.708393931510045 Charge = 0 Multiplicity = 1 Electrons = 116 Nalpha = 58 Nbeta = 58 ==> 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: ANONYMOUSD9F4E802 Blend: AVDZ-PP + JUN-CC-PVDZ Number of shells: 149 Number of basis function: 337 Number of Cartesian functions: 360 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUSD9F4E802 Number of shells: 5 Number of ECP primitives: 13 Number of ECP core electrons: 28 Max angular momentum: 4 => Loading Basis Set <= Name: (ANONYMOUSD9F4E802 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry MO line 3842 file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 4, 6, 8-10, 13, 15-16, 19 entry C line 146 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 3, 20 entry O line 258 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 5, 7, 11-12, 14, 17-18, 21-22 entry H line 70 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 23 entry CL line 746 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 337 337 0 0 0 0 ------------------------------------------------------- Total 337 337 58 58 58 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 1.315 GiB; user supplied 2.794 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2861 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.6574 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUSD9F4E802 AUX) Blend: DEF2-QZVPP-JKFIT + JUN-CC-PVDZ-JKFIT Number of shells: 493 Number of basis function: 1531 Number of Cartesian functions: 1841 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 2.4572327584E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -1060.12845103963605 -1.06013e+03 0.00000e+00 @DF-RHF iter 1: -1059.86616413710567 2.62287e-01 2.92492e-03 DIIS @DF-RHF iter 2: -1059.76581909460697 1.00345e-01 3.97750e-03 DIIS @DF-RHF iter 3: -1060.43655444764931 -6.70735e-01 8.60662e-04 DIIS @DF-RHF iter 4: -1060.48819118980668 -5.16367e-02 4.45194e-04 DIIS @DF-RHF iter 5: -1060.50686594488502 -1.86748e-02 1.69475e-04 DIIS @DF-RHF iter 6: -1060.51179953094493 -4.93359e-03 9.24256e-05 DIIS @DF-RHF iter 7: -1060.51394651887199 -2.14699e-03 3.54161e-05 DIIS @DF-RHF iter 8: -1060.51418234561788 -2.35827e-04 1.57208e-05 DIIS @DF-RHF iter 9: -1060.51424346114095 -6.11155e-05 7.58462e-06 DIIS @DF-RHF iter 10: -1060.51426019142446 -1.67303e-05 4.05873e-06 DIIS @DF-RHF iter 11: -1060.51426488865900 -4.69723e-06 1.65575e-06 DIIS @DF-RHF iter 12: -1060.51426563621681 -7.47558e-07 7.09610e-07 DIIS @DF-RHF iter 13: -1060.51426576577410 -1.29557e-07 4.42579e-07 DIIS @DF-RHF iter 14: -1060.51426581334181 -4.75677e-08 1.72098e-07 DIIS @DF-RHF iter 15: -1060.51426582182717 -8.48536e-09 8.72048e-08 DIIS @DF-RHF iter 16: -1060.51426582379122 -1.96405e-09 4.08347e-08 DIIS @DF-RHF iter 17: -1060.51426582417594 -3.84716e-10 1.92360e-08 DIIS @DF-RHF iter 18: -1060.51426582427234 -9.64064e-11 1.26238e-08 DIIS @DF-RHF iter 19: -1060.51426582431441 -4.20641e-11 5.36069e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -104.846693 2A -20.636532 3A -20.636529 4A -11.375271 5A -11.375259 6A -11.336110 7A -11.265043 8A -11.264940 9A -11.262842 10A -11.261804 11A -11.259229 12A -11.254595 13A -11.254567 14A -10.573510 15A -8.041124 16A -8.037740 17A -8.037739 18A -3.008366 19A -1.867425 20A -1.861089 21A -1.859104 22A -1.484046 23A -1.483064 24A -1.201191 25A -1.176567 26A -1.049171 27A -0.991221 28A -0.988952 29A -0.951557 30A -0.799435 31A -0.781387 32A -0.768257 33A -0.764823 34A -0.755195 35A -0.735754 36A -0.659998 37A -0.654396 38A -0.648128 39A -0.625475 40A -0.618180 41A -0.617222 42A -0.604836 43A -0.592137 44A -0.587035 45A -0.574849 46A -0.566168 47A -0.553227 48A -0.552256 49A -0.549317 50A -0.542792 51A -0.509194 52A -0.468308 53A -0.424145 54A -0.373790 55A -0.362681 56A -0.337598 57A -0.329011 58A -0.307731 Virtual: 59A 0.022145 60A 0.027727 61A 0.028262 62A 0.031114 63A 0.057027 64A 0.057165 65A 0.060154 66A 0.060704 67A 0.062182 68A 0.090945 69A 0.098415 70A 0.102017 71A 0.102456 72A 0.104860 73A 0.108123 74A 0.111443 75A 0.114038 76A 0.117334 77A 0.121029 78A 0.128844 79A 0.131826 80A 0.135119 81A 0.137812 82A 0.142064 83A 0.152442 84A 0.155206 85A 0.160916 86A 0.161263 87A 0.162867 88A 0.166585 89A 0.166817 90A 0.169455 91A 0.174016 92A 0.175257 93A 0.176765 94A 0.181766 95A 0.183570 96A 0.185880 97A 0.187273 98A 0.198625 99A 0.204793 100A 0.207026 101A 0.208818 102A 0.216170 103A 0.220764 104A 0.224379 105A 0.226270 106A 0.227465 107A 0.229313 108A 0.240418 109A 0.243680 110A 0.247445 111A 0.250249 112A 0.253924 113A 0.270861 114A 0.281310 115A 0.284327 116A 0.293021 117A 0.298443 118A 0.304789 119A 0.312600 120A 0.316575 121A 0.320389 122A 0.332079 123A 0.338316 124A 0.340867 125A 0.343979 126A 0.349900 127A 0.356434 128A 0.375046 129A 0.379783 130A 0.380275 131A 0.384899 132A 0.390827 133A 0.396904 134A 0.399594 135A 0.407047 136A 0.413591 137A 0.420359 138A 0.421352 139A 0.422241 140A 0.434773 141A 0.439904 142A 0.447715 143A 0.459109 144A 0.463203 145A 0.469566 146A 0.479274 147A 0.480994 148A 0.508912 149A 0.516613 150A 0.532881 151A 0.551163 152A 0.552351 153A 0.559195 154A 0.563184 155A 0.599179 156A 0.620824 157A 0.677089 158A 0.683346 159A 0.690009 160A 0.730050 161A 0.740758 162A 0.748333 163A 0.769378 164A 0.776097 165A 0.790024 166A 0.802865 167A 0.809869 168A 0.818576 169A 0.833345 170A 0.866029 171A 0.883409 172A 0.892092 173A 0.893646 174A 0.904762 175A 0.911891 176A 0.917069 177A 0.920229 178A 0.931999 179A 0.936887 180A 0.942380 181A 0.947261 182A 0.956305 183A 0.970259 184A 0.971338 185A 0.973332 186A 0.986983 187A 0.987561 188A 0.997307 189A 0.998991 190A 1.009047 191A 1.016146 192A 1.025708 193A 1.033869 194A 1.037752 195A 1.039931 196A 1.052007 197A 1.058706 198A 1.067330 199A 1.071677 200A 1.079173 201A 1.101739 202A 1.114959 203A 1.126625 204A 1.141765 205A 1.147478 206A 1.164639 207A 1.195336 208A 1.196886 209A 1.206963 210A 1.213347 211A 1.221650 212A 1.252816 213A 1.254722 214A 1.256746 215A 1.283855 216A 1.303318 217A 1.311617 218A 1.328832 219A 1.331836 220A 1.343762 221A 1.352728 222A 1.368396 223A 1.404557 224A 1.414773 225A 1.429736 226A 1.442030 227A 1.466541 228A 1.483101 229A 1.485848 230A 1.502048 231A 1.505863 232A 1.522646 233A 1.538537 234A 1.546023 235A 1.553103 236A 1.566466 237A 1.594852 238A 1.599901 239A 1.613631 240A 1.622753 241A 1.655323 242A 1.666378 243A 1.693821 244A 1.718027 245A 1.719353 246A 1.755612 247A 1.759398 248A 1.781023 249A 1.783888 250A 1.815223 251A 1.830993 252A 1.831292 253A 1.859024 254A 1.862720 255A 1.897420 256A 1.898571 257A 1.905018 258A 1.929356 259A 1.930461 260A 1.936493 261A 1.955316 262A 1.978998 263A 1.986623 264A 2.004199 265A 2.011142 266A 2.020927 267A 2.023694 268A 2.036002 269A 2.043211 270A 2.057566 271A 2.080486 272A 2.081222 273A 2.092254 274A 2.092487 275A 2.122647 276A 2.131674 277A 2.138751 278A 2.146582 279A 2.160598 280A 2.174027 281A 2.183310 282A 2.200332 283A 2.217986 284A 2.243653 285A 2.258810 286A 2.273360 287A 2.274490 288A 2.297320 289A 2.309611 290A 2.312953 291A 2.347814 292A 2.370015 293A 2.394506 294A 2.413046 295A 2.424032 296A 2.441131 297A 2.453719 298A 2.472864 299A 2.483353 300A 2.489170 301A 2.507121 302A 2.512789 303A 2.592648 304A 2.614149 305A 2.667903 306A 2.684181 307A 2.695146 308A 2.723057 309A 2.791235 310A 2.794605 311A 2.799941 312A 2.814602 313A 2.849973 314A 2.937615 315A 2.938091 316A 2.943517 317A 2.950936 318A 2.966728 319A 2.981301 320A 2.982583 321A 2.994540 322A 3.002628 323A 3.123561 324A 3.126914 325A 3.160999 326A 3.261618 327A 3.471946 328A 3.511516 329A 3.569468 330A 3.590697 331A 3.610438 332A 3.720493 333A 3.731684 334A 3.863871 335A 4.099438 336A 4.164585 337A 35.856539 Final Occupation by Irrep: A DOCC [ 58 ] @DF-RHF Final Energy: -1060.51426582431441 => Energetics <= Nuclear Repulsion Energy = 1094.7083939315100451 One-Electron Energy = -3653.8361093182516015 Two-Electron Energy = 1498.6134495624269221 Total Energy = -1060.5142658243144069 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 8.7543 Y: -20.6850 Z: -0.0003 Electronic Dipole Moment: [e a0] X: -9.1920 Y: 19.9593 Z: 0.0003 Dipole Moment: [e a0] X: -0.4376 Y: -0.7257 Z: -0.0000 Total: 0.8474 Dipole Moment: [D] X: -1.1124 Y: -1.8445 Z: -0.0000 Total: 2.1540 *** tstop() called on warshel at Wed Apr 7 10:50:22 2021 Module time: user time = 112.20 seconds = 1.87 minutes system time = 4.21 seconds = 0.07 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 112.20 seconds = 1.87 minutes system time = 4.21 seconds = 0.07 minutes total time = 35 seconds = 0.58 minutes Constructing Basis Sets for FISAPT... => Loading Basis Set <= Name: (ANONYMOUSD9F4E802 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry MO line 3842 file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 4, 6, 8-10, 13, 15-16, 19 entry C line 146 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 3, 20 entry O line 258 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 5, 7, 11-12, 14, 17-18, 21-22 entry H line 70 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 23 entry CL line 746 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: (ANONYMOUSD9F4E802 AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1 entry MO line 3882 file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-qzvpp-ri.gbs atoms 2, 4, 6, 8-10, 13, 15-16, 19 entry C line 100 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 3, 20 entry O line 188 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 5, 7, 11-12, 14, 17-18, 21-22 entry H line 30 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 23 entry CL line 544 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-ri.gbs => Loading Basis Set <= Name: CC-PVTZ-MINAO Role: ORBITAL Keyword: BASIS atoms 1 entry MO line 3545 (ECP: line 3660) file /home/luqing/projects/S66a8/endo-exo/Mo/3rd-sapt/fisapt0/separate-FG/psi4-fisapt0/2-chloroallyl/cc-pvtz-minao.gbs atoms 2, 4, 6, 8-10, 13, 15-16, 19 entry C line 119 file /home/luqing/projects/S66a8/endo-exo/Mo/3rd-sapt/fisapt0/separate-FG/psi4-fisapt0/2-chloroallyl/cc-pvtz-minao.gbs atoms 3, 20 entry O line 179 file /home/luqing/projects/S66a8/endo-exo/Mo/3rd-sapt/fisapt0/separate-FG/psi4-fisapt0/2-chloroallyl/cc-pvtz-minao.gbs atoms 5, 7, 11-12, 14, 17-18, 21-22 entry H line 20 file /home/luqing/projects/S66a8/endo-exo/Mo/3rd-sapt/fisapt0/separate-FG/psi4-fisapt0/2-chloroallyl/cc-pvtz-minao.gbs atoms 23 entry CL line 674 file /home/luqing/projects/S66a8/endo-exo/Mo/3rd-sapt/fisapt0/separate-FG/psi4-fisapt0/2-chloroallyl/cc-pvtz-minao.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! -------------------------------------------- FISAPT0 Rob Parrish -------------------------------------------- Do F-SAPT = Yes Do Plot = No Memory = 0.419 [GD] ==> Localization (IBO) <== ==> IBO Localizer 2 <== MinAO Basis = CC-PVTZ-MINAO Use Ghosts = FALSE Use Stars = FALSE Condition = 1.000E-07 Power = 4 Convergence = 1.000E-12 Maxiter = 200 @IBO Iter: Metric Gradient @IBO 1: 1.8945272495805141E+00 3.020465E+00 @IBO 2: 2.2991192420428983E+00 1.304833E+00 @IBO 3: 2.3393140709922640E+00 5.116595E-01 @IBO 4: 2.3417424676672871E+00 7.475922E-02 @IBO 5: 2.3418041314306359E+00 1.494695E-02 @IBO 6: 2.3418298499718375E+00 1.392621E-02 @IBO 7: 2.3418524920126855E+00 1.209235E-02 @IBO 8: 2.3418688997420585E+00 9.942308E-03 @IBO 9: 2.3418795227044549E+00 7.761134E-03 @IBO 10: 2.3418858212753371E+00 5.822087E-03 @IBO 11: 2.3418893390578410E+00 4.300237E-03 @IBO 12: 2.3418912655469986E+00 3.185454E-03 @IBO 13: 2.3418923304980224E+00 2.386300E-03 @IBO 14: 2.3418929325063496E+00 1.811564E-03 @IBO 15: 2.3418932815789004E+00 1.392735E-03 @IBO 16: 2.3418934889090006E+00 1.082646E-03 @IBO 17: 2.3418936146762555E+00 8.495030E-04 @IBO 18: 2.3418936923445526E+00 6.717694E-04 @IBO 19: 2.3418937410304586E+00 5.346397E-04 @IBO 20: 2.3418937719280182E+00 4.277509E-04 @IBO 21: 2.3418937917368003E+00 3.437137E-04 @IBO 22: 2.3418938045428077E+00 2.771656E-04 @IBO 23: 2.3418938128784488E+00 2.241504E-04 @IBO 24: 2.3418938183347260E+00 1.817058E-04 @IBO 25: 2.3418938219226684E+00 1.475844E-04 @IBO 26: 2.3418938242909038E+00 1.200608E-04 @IBO 27: 2.3418938258588780E+00 9.779710E-05 @IBO 28: 2.3418938268996268E+00 7.974668E-05 @IBO 29: 2.3418938275918517E+00 6.508446E-05 @IBO 30: 2.3418938280530432E+00 5.315590E-05 @IBO 31: 2.3418938283607349E+00 4.343893E-05 @IBO 32: 2.3418938285662492E+00 3.551520E-05 @IBO 33: 2.3418938287036433E+00 2.904822E-05 @IBO 34: 2.3418938287955671E+00 2.376643E-05 @IBO 35: 2.3418938288571063E+00 1.945013E-05 @IBO 36: 2.3418938288983266E+00 1.592115E-05 @IBO 37: 2.3418938289259472E+00 1.303475E-05 @IBO 38: 2.3418938289444617E+00 1.067318E-05 @IBO 39: 2.3418938289568754E+00 8.740505E-06 @IBO 40: 2.3418938289652007E+00 7.158486E-06 @IBO 41: 2.3418938289707851E+00 5.863275E-06 @IBO 42: 2.3418938289745324E+00 4.802724E-06 @IBO 43: 2.3418938289770459E+00 3.934215E-06 @IBO 44: 2.3418938289787326E+00 3.222905E-06 @IBO 45: 2.3418938289798650E+00 2.640296E-06 @IBO 46: 2.3418938289806244E+00 2.163068E-06 @IBO 47: 2.3418938289811342E+00 1.772142E-06 @IBO 48: 2.3418938289814761E+00 1.451895E-06 @IBO 49: 2.3418938289817062E+00 1.189539E-06 @IBO 50: 2.3418938289818612E+00 9.746041E-07 @IBO 51: 2.3418938289819646E+00 7.985137E-07 @IBO 52: 2.3418938289820335E+00 6.542449E-07 @IBO 53: 2.3418938289820801E+00 5.360453E-07 @IBO 54: 2.3418938289821112E+00 4.392029E-07 @IBO 55: 2.3418938289821329E+00 3.598579E-07 @IBO 56: 2.3418938289821472E+00 2.948483E-07 @IBO 57: 2.3418938289821569E+00 2.415837E-07 @IBO 58: 2.3418938289821631E+00 1.979419E-07 @IBO 59: 2.3418938289821676E+00 1.621843E-07 @IBO 60: 2.3418938289821702E+00 1.328865E-07 @IBO 61: 2.3418938289821734E+00 1.088813E-07 @IBO 62: 2.3418938289821742E+00 8.921265E-08 @IBO 63: 2.3418938289821747E+00 7.309707E-08 @IBO 64: 2.3418938289821751E+00 5.989269E-08 @IBO 65: 2.3418938289821756E+00 4.907360E-08 @IBO 66: 2.3418938289821756E+00 4.020891E-08 @IBO 67: 2.3418938289821760E+00 3.294556E-08 @IBO 68: 2.3418938289821760E+00 2.699427E-08 @IBO 69: 2.3418938289821765E+00 2.211803E-08 @IBO 70: 2.3418938289821769E+00 1.812264E-08 @IBO 71: 2.3418938289821765E+00 1.484898E-08 @IBO 72: 2.3418938289821765E+00 1.216667E-08 @IBO 73: 2.3418938289821760E+00 9.968891E-09 @IBO 74: 2.3418938289821765E+00 8.168120E-09 @IBO 75: 2.3418938289821760E+00 6.692638E-09 @IBO 76: 2.3418938289821760E+00 5.483687E-09 @IBO 77: 2.3418938289821756E+00 4.493120E-09 @IBO 78: 2.3418938289821760E+00 3.681487E-09 @IBO 79: 2.3418938289821760E+00 3.016468E-09 @IBO 80: 2.3418938289821765E+00 2.471577E-09 @IBO 81: 2.3418938289821760E+00 2.025114E-09 @IBO 82: 2.3418938289821760E+00 1.659300E-09 @IBO 83: 2.3418938289821760E+00 1.359565E-09 @IBO 84: 2.3418938289821760E+00 1.113975E-09 @IBO 85: 2.3418938289821760E+00 9.127479E-10 @IBO 86: 2.3418938289821760E+00 7.478699E-10 @IBO 87: 2.3418938289821760E+00 6.127756E-10 @IBO 88: 2.3418938289821760E+00 5.020842E-10 @IBO 89: 2.3418938289821765E+00 4.113882E-10 @IBO 90: 2.3418938289821765E+00 3.370757E-10 @IBO 91: 2.3418938289821765E+00 2.761870E-10 @IBO 92: 2.3418938289821765E+00 2.262969E-10 @IBO 93: 2.3418938289821769E+00 1.854190E-10 @IBO 94: 2.3418938289821760E+00 1.519251E-10 @IBO 95: 2.3418938289821765E+00 1.244814E-10 @IBO 96: 2.3418938289821760E+00 1.019952E-10 @IBO 97: 2.3418938289821760E+00 8.357070E-11 @IBO 98: 2.3418938289821760E+00 6.847451E-11 @IBO 99: 2.3418938289821765E+00 5.610519E-11 @IBO 100: 2.3418938289821760E+00 4.597036E-11 @IBO 101: 2.3418938289821760E+00 3.766630E-11 @IBO 102: 2.3418938289821765E+00 3.086230E-11 @IBO 103: 2.3418938289821765E+00 2.528723E-11 @IBO 104: 2.3418938289821765E+00 2.071921E-11 @IBO 105: 2.3418938289821769E+00 1.697638E-11 @IBO 106: 2.3418938289821760E+00 1.390973E-11 @IBO 107: 2.3418938289821760E+00 1.139722E-11 @IBO 108: 2.3418938289821765E+00 9.338372E-12 @IBO 109: 2.3418938289821765E+00 7.651402E-12 @IBO 110: 2.3418938289821765E+00 6.268887E-12 @IBO 111: 2.3418938289821765E+00 5.136299E-12 @IBO 112: 2.3418938289821769E+00 4.208497E-12 @IBO 113: 2.3418938289821765E+00 3.448232E-12 @IBO 114: 2.3418938289821765E+00 2.825330E-12 @IBO 115: 2.3418938289821765E+00 2.314943E-12 @IBO 116: 2.3418938289821765E+00 1.896706E-12 @IBO 117: 2.3418938289821765E+00 1.553966E-12 @IBO 118: 2.3418938289821765E+00 1.273017E-12 @IBO 119: 2.3418938289821769E+00 1.043054E-12 @IBO 120: 2.3418938289821765E+00 8.547063E-13 IBO Localizer 2 converged. ==> Partitioning <== => Atomic Partitioning <= Monomer A: 22 atoms Monomer B: 1 atoms Monomer C: 0 atoms => Link Bond Identification <= Link Bond Selection = AUTOMATIC Charge Completeness = 0.800 Total Link Bonds = 1 -------------------------- N Orb Type Aind1 Aind2 -------------------------- 1 28 AB 9 23 -------------------------- => Link Bond Assignment <= Link Bond Assignment = C => Partition Summary <= Monomer A: 0 charge, 98 protons, 98 electrons, 49 docc Monomer B: 0 charge, 16 protons, 16 electrons, 8 docc Monomer C: 0 charge, 2 protons, 2 electrons, 1 docc ==> Overlap Integrals <== ==> Kinetic Integrals <== ==> Nuclear Integrals <== Nuclear Repulsion Tot: 1.0947083939315100E+03 [Eh] ==> Coulomb Integrals <== DFHelper Memory: AOs need 1.315 GiB; user supplied 3.350 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 3433 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.6574 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUSD9F4E802 AUX) Blend: DEF2-QZVPP-JKFIT + JUN-CC-PVDZ-JKFIT Number of shells: 493 Number of basis function: 1531 Number of Cartesian functions: 1841 Spherical Harmonics?: true 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: -6.0842422736493882E+02 -6.084E+02 2.024E-02 Iter 2: -6.4151940280235556E+02 -3.310E+01 1.206E-02 DIIS Iter 3: -6.4471742443264918E+02 -3.198E+00 8.374E-03 DIIS Iter 4: -6.4832309008170580E+02 -3.606E+00 1.944E-03 DIIS Iter 5: -6.4850748979386378E+02 -1.844E-01 8.446E-04 DIIS Iter 6: -6.4853826028171932E+02 -3.077E-02 2.442E-04 DIIS Iter 7: -6.4854176195404125E+02 -3.502E-03 8.687E-05 DIIS Iter 8: -6.4854276543069102E+02 -1.003E-03 2.937E-05 DIIS Iter 9: -6.4854314239396547E+02 -3.770E-04 2.258E-05 DIIS Iter 10: -6.4854344079718146E+02 -2.984E-04 1.996E-05 DIIS Iter 11: -6.4854394742223712E+02 -5.066E-04 1.670E-05 DIIS Iter 12: -6.4854449571913835E+02 -5.483E-04 1.322E-05 DIIS Iter 13: -6.4854501362523490E+02 -5.179E-04 8.430E-06 DIIS Iter 14: -6.4854514802217477E+02 -1.344E-04 4.910E-06 DIIS Iter 15: -6.4854520285083004E+02 -5.483E-05 2.210E-06 DIIS Iter 16: -6.4854520689588594E+02 -4.045E-06 7.029E-07 DIIS Iter 17: -6.4854520722806524E+02 -3.322E-07 3.792E-07 DIIS Iter 18: -6.4854520725901489E+02 -3.095E-08 2.098E-07 DIIS Iter 19: -6.4854520726868236E+02 -9.667E-09 8.752E-08 DIIS Iter 20: -6.4854520727087322E+02 -2.191E-09 4.913E-08 DIIS Iter 21: -6.4854520727153408E+02 -6.609E-10 2.033E-08 DIIS Iter 22: -6.4854520727161537E+02 -8.129E-11 7.899E-09 DIIS FISAPTSCF Converged. Final SCF Energy: -6.4854520727161537E+02 [Eh] => Occupied Orbital Energies <= 1 -20.649914 2 -20.649903 3 -20.022430 4 -11.368707 5 -11.368702 6 -11.272925 7 -11.270415 8 -11.269446 9 -11.265912 10 -11.265762 11 -11.262240 12 -11.227917 13 -11.227622 14 -2.697495 15 -2.414407 16 -2.360467 17 -2.347353 18 -1.489930 19 -1.488898 20 -1.207758 21 -1.061380 22 -0.994446 23 -0.992952 24 -0.922152 25 -0.807906 26 -0.788673 27 -0.769732 28 -0.768947 29 -0.737503 30 -0.714072 31 -0.665563 32 -0.637614 33 -0.631623 34 -0.618090 35 -0.614160 36 -0.602193 37 -0.589621 38 -0.582885 39 -0.580905 40 -0.574291 41 -0.558317 42 -0.555045 43 -0.553066 44 -0.528803 45 -0.448861 46 -0.369686 47 -0.366716 48 -0.317838 49 -0.272644 => Virtual Orbital Energies <= 50 -0.008022 51 0.023059 52 0.024090 53 0.027177 54 0.032009 55 0.036920 56 0.056369 57 0.059445 58 0.059557 59 0.059595 60 0.068805 61 0.096654 62 0.097256 63 0.103002 64 0.104614 65 0.106742 66 0.109397 67 0.110717 68 0.118576 69 0.120006 70 0.124719 71 0.132328 72 0.136307 73 0.136820 74 0.138811 75 0.156227 76 0.158091 77 0.158763 78 0.164016 79 0.164161 80 0.166468 81 0.167102 82 0.171568 83 0.171595 84 0.177729 85 0.177967 86 0.181329 87 0.181455 88 0.187608 89 0.193579 90 0.198784 91 0.205845 92 0.206677 93 0.210060 94 0.210549 95 0.214404 96 0.224933 97 0.231704 98 0.233861 99 0.239842 100 0.245072 101 0.247158 102 0.249661 103 0.253043 104 0.260992 105 0.266239 106 0.268411 107 0.271476 108 0.282869 109 0.291119 110 0.301911 111 0.301934 112 0.308934 113 0.311652 114 0.320297 115 0.333036 116 0.341043 117 0.348722 118 0.355262 119 0.356748 120 0.359756 121 0.371976 122 0.376995 123 0.378399 124 0.389917 125 0.399053 126 0.405672 127 0.407267 128 0.419094 129 0.421037 130 0.422307 131 0.424244 132 0.430270 133 0.432944 134 0.445210 135 0.452189 136 0.453971 137 0.460439 138 0.472105 139 0.479122 140 0.480045 141 0.487725 142 0.503510 143 0.515821 144 0.531539 145 0.534112 146 0.552904 147 0.562021 148 0.568178 149 0.569377 150 0.587641 151 0.612327 152 0.619218 153 0.639146 154 0.663788 155 0.733468 156 0.769937 157 0.775435 158 0.790845 159 0.802539 160 0.815434 161 0.826804 162 0.829311 163 0.842935 164 0.850006 165 0.861220 166 0.889920 167 0.899417 168 0.901821 169 0.905736 170 0.925831 171 0.930482 172 0.937114 173 0.954038 174 0.955901 175 0.960690 176 0.975494 177 0.976474 178 0.986781 179 0.989994 180 0.999776 181 1.010607 182 1.014158 183 1.025742 184 1.033875 185 1.038543 186 1.047030 187 1.050140 188 1.056780 189 1.058838 190 1.060326 191 1.079361 192 1.094730 193 1.108293 194 1.122929 195 1.126653 196 1.131356 197 1.189491 198 1.191714 199 1.217883 200 1.222637 201 1.232337 202 1.242603 203 1.255657 204 1.277139 205 1.295429 206 1.300234 207 1.335077 208 1.336423 209 1.355116 210 1.363649 211 1.369416 212 1.390689 213 1.425165 214 1.433262 215 1.464140 216 1.464300 217 1.474184 218 1.479860 219 1.497591 220 1.508831 221 1.509066 222 1.521558 223 1.551425 224 1.558911 225 1.562463 226 1.595431 227 1.599239 228 1.600829 229 1.630331 230 1.651633 231 1.690838 232 1.708723 233 1.715380 234 1.735183 235 1.741166 236 1.763777 237 1.781272 238 1.783771 239 1.804675 240 1.811915 241 1.832700 242 1.839409 243 1.856174 244 1.865554 245 1.872290 246 1.893139 247 1.898722 248 1.900947 249 1.919447 250 1.926513 251 1.952156 252 1.962841 253 1.972399 254 1.982112 255 1.999904 256 2.001332 257 2.030703 258 2.048466 259 2.051939 260 2.062747 261 2.072292 262 2.075523 263 2.080345 264 2.082681 265 2.109346 266 2.109645 267 2.119143 268 2.144650 269 2.157943 270 2.164458 271 2.193200 272 2.199405 273 2.201102 274 2.212140 275 2.221787 276 2.236289 277 2.240344 278 2.259236 279 2.274386 280 2.278342 281 2.287178 282 2.292574 283 2.315442 284 2.316723 285 2.334183 286 2.355531 287 2.363050 288 2.392149 289 2.401839 290 2.417345 291 2.444122 292 2.449142 293 2.482465 294 2.493462 295 2.513519 296 2.514904 297 2.526158 298 2.570921 299 2.592564 300 2.630562 301 2.679124 302 2.704981 303 2.707284 304 2.785532 305 2.787560 306 2.811432 307 2.854588 308 2.872705 309 2.931625 310 2.936126 311 2.943773 312 2.947535 313 2.961865 314 2.975661 315 2.986376 316 2.998742 317 3.033463 318 3.076886 319 3.083421 320 3.160943 321 3.288555 322 3.341840 323 3.447195 324 3.509859 325 3.562436 326 3.567349 327 3.598583 328 3.720312 329 3.721048 330 4.092769 331 4.151772 332 5.718674 333 21.135297 334 21.345787 335 21.389318 336 140.604782 ==> 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: -4.4640844562020703E+02 -4.464E+02 2.506E-03 Iter 2: -4.4654596226166950E+02 -1.375E-01 1.622E-04 DIIS Iter 3: -4.4654970857326714E+02 -3.746E-03 3.940E-05 DIIS Iter 4: -4.4654997560188031E+02 -2.670E-04 7.476E-06 DIIS Iter 5: -4.4654998855959002E+02 -1.296E-05 1.860E-06 DIIS Iter 6: -4.4654998954649670E+02 -9.869E-07 5.997E-07 DIIS Iter 7: -4.4654998970468688E+02 -1.582E-07 1.823E-07 DIIS Iter 8: -4.4654998972003511E+02 -1.535E-08 2.932E-08 DIIS Iter 9: -4.4654998972031166E+02 -2.765E-10 3.642E-09 DIIS FISAPTSCF Converged. Final SCF Energy: -4.4654998972031166E+02 [Eh] => Occupied Orbital Energies <= 1 -104.806746 2 -10.484890 3 -7.997685 4 -7.997672 5 -7.992455 6 -0.879864 7 -0.425113 8 -0.425017 => Virtual Orbital Energies <= 9 -0.023024 10 0.015126 11 0.021824 12 0.022152 13 0.033142 14 0.049865 15 0.051339 16 0.053527 17 0.058006 18 0.060305 19 0.061402 20 0.075032 21 0.078698 22 0.097180 23 0.097628 24 0.106902 25 0.107135 26 0.114771 27 0.119608 28 0.121292 29 0.126052 30 0.132618 31 0.137132 32 0.140220 33 0.141101 34 0.144054 35 0.157588 36 0.157797 37 0.161893 38 0.168023 39 0.172924 40 0.175085 41 0.178011 42 0.182122 43 0.182878 44 0.186180 45 0.188036 46 0.192236 47 0.211918 48 0.213924 49 0.217709 50 0.219052 51 0.220384 52 0.229463 53 0.231492 54 0.234930 55 0.239674 56 0.241853 57 0.249049 58 0.249559 59 0.250715 60 0.257525 61 0.269134 62 0.274675 63 0.277277 64 0.301593 65 0.305495 66 0.309820 67 0.318949 68 0.320153 69 0.328793 70 0.331838 71 0.331984 72 0.338261 73 0.348828 74 0.357688 75 0.362928 76 0.375490 77 0.384932 78 0.391880 79 0.400666 80 0.415206 81 0.422135 82 0.423117 83 0.424305 84 0.432275 85 0.447533 86 0.457387 87 0.464032 88 0.474267 89 0.482594 90 0.495882 91 0.498286 92 0.507819 93 0.515661 94 0.522225 95 0.524867 96 0.529173 97 0.553753 98 0.575148 99 0.580571 100 0.585103 101 0.617421 102 0.624997 103 0.644194 104 0.644327 105 0.654628 106 0.657519 107 0.668643 108 0.671660 109 0.684181 110 0.689829 111 0.709083 112 0.719701 113 0.735028 114 0.747539 115 0.759819 116 0.763592 117 0.763874 118 0.778589 119 0.779586 120 0.798684 121 0.818617 122 0.829992 123 0.851374 124 0.860995 125 0.879650 126 0.886057 127 0.922158 128 0.922362 129 0.930929 130 0.950358 131 0.965910 132 0.978920 133 0.982505 134 1.006638 135 1.013336 136 1.021840 137 1.035874 138 1.040629 139 1.041330 140 1.051640 141 1.061036 142 1.094760 143 1.099507 144 1.140943 145 1.156993 146 1.158133 147 1.161834 148 1.166541 149 1.186196 150 1.225675 151 1.226934 152 1.258102 153 1.280062 154 1.285029 155 1.286611 156 1.296019 157 1.345761 158 1.380115 159 1.397705 160 1.400448 161 1.433784 162 1.575925 163 1.591479 164 1.623741 165 1.661707 166 1.728882 167 1.747808 168 1.753715 169 1.768724 170 1.783891 171 1.789187 172 1.821453 173 1.847604 174 1.862377 175 1.872021 176 1.873628 177 1.885209 178 1.888736 179 1.930329 180 1.940428 181 1.940457 182 1.961771 183 1.974357 184 1.987577 185 2.019129 186 2.037172 187 2.043497 188 2.065711 189 2.065802 190 2.081456 191 2.103764 192 2.109410 193 2.115030 194 2.133251 195 2.137695 196 2.157267 197 2.165190 198 2.185165 199 2.186998 200 2.191787 201 2.214244 202 2.217899 203 2.232683 204 2.260066 205 2.269036 206 2.272781 207 2.290628 208 2.305105 209 2.314223 210 2.333112 211 2.346555 212 2.347277 213 2.371946 214 2.383875 215 2.397362 216 2.408602 217 2.454313 218 2.464538 219 2.476730 220 2.488462 221 2.514157 222 2.515828 223 2.518153 224 2.542781 225 2.556777 226 2.570442 227 2.578640 228 2.579909 229 2.611445 230 2.629803 231 2.637534 232 2.653143 233 2.657872 234 2.690925 235 2.719022 236 2.722214 237 2.724986 238 2.768629 239 2.778811 240 2.793856 241 2.816397 242 2.837550 243 2.881970 244 2.885598 245 2.907113 246 2.910607 247 2.916226 248 2.947596 249 2.972149 250 2.987752 251 3.024482 252 3.042198 253 3.064964 254 3.066717 255 3.086908 256 3.104723 257 3.166914 258 3.181073 259 3.185965 260 3.222205 261 3.226995 262 3.227904 263 3.260121 264 3.260462 265 3.316727 266 3.319966 267 3.330324 268 3.336160 269 3.356027 270 3.414958 271 3.425682 272 3.465238 273 3.567491 274 3.595346 275 3.621508 276 3.633200 277 3.725862 278 3.773919 279 3.779682 280 3.804376 281 3.820275 282 3.909245 283 3.949977 284 4.007589 285 4.097055 286 4.135543 287 4.142586 288 4.194180 289 4.205682 290 4.205793 291 4.222386 292 4.229982 293 4.277881 294 4.360130 295 4.369058 296 4.493535 297 4.507054 298 4.632329 299 4.650413 300 4.730743 301 4.778742 302 4.868828 303 4.903558 304 4.917642 305 4.982258 306 4.989798 307 5.020379 308 5.109349 309 5.136275 310 5.151104 311 5.372440 312 5.381297 313 5.389037 314 5.487433 315 5.488539 316 5.637321 317 5.761926 318 5.789465 319 5.811980 320 5.824725 321 5.926845 322 7.257685 323 7.311427 324 10.214068 325 13.150719 326 18.053559 327 18.257136 328 18.269315 329 18.320222 330 18.356185 331 18.401629 332 18.414797 333 18.949875 334 18.961282 335 33.511138 336 33.526125 ==> Frozen Core <== ------------------ Range A B ------------------ nbf 337 337 nmo 336 336 nocc 49 8 nvir 287 328 nfocc 0 0 naocc 49 8 navir 287 328 nfvir 0 0 ------------------ ==> Unification <== ==> dHF <== E ABC(HF) = -1.0605142658243144E+03 [Eh] E AC(0) = -6.5039766921726459E+02 [Eh] E BC(0) = -4.5938075869566029E+02 [Eh] E A(0) = -6.3725531443892544E+02 [Eh] E B(0) = -3.9490161085489734E+02 [Eh] E AC(HF) = -6.1027668931056928E+02 [Eh] E BC(HF) = -4.5923921459555544E+02 [Eh] E AB(HF) = -9.9186440585266428E+02 [Eh] E A(HF) = -5.9708998228913435E+02 [Eh] E B(HF) = -3.9474069488020831E+02 [Eh] E C = 1.7148144984108040E+00 [Eh] E HF = 5.0978976587021279E+01 [Eh] ==> Electrostatics <== Elst10,r = 0.171517140754 [Eh] ==> Exchange <== Exch10(S^2) = 0.070501808903 [Eh] Exch10 = 0.071607600467 [Eh] ==> Induction <== Ind20,u (A<-B) = -0.059470628058 [Eh] Ind20,u (B<-A) = -0.040602313479 [Eh] Ind20,u = -0.100072941536 [Eh] Exch-Ind20,u (A<-B) = 0.031791840145 [Eh] Exch-Ind20,u (B<-A) = 0.023435013574 [Eh] Exch-Ind20,u = 0.055226853719 [Eh] ==> CPHF Iterations <== Maxiter = 100 Convergence = 1.000E-08 ----------------------------------------- Iter Monomer A Monomer B Time [s] ----------------------------------------- 1 2.143E-01 1.339E-01 1 2 8.415E-02 3.426E-02 2 3 3.455E-02 1.484E-02 3 4 3.105E-02 2.522E-03 5 5 2.726E-02 4.991E-04 6 6 2.798E-02 1.330E-04 7 7 2.081E-02 1.543E-05 8 8 1.435E-02 1.353E-06 9 9 6.062E-03 2.211E-07 10 10 3.168E-03 4.576E-08 11 11 1.047E-03 8.573E-09* 12 12 4.657E-04 8.573E-09* 12 13 1.277E-04 8.573E-09* 13 14 5.991E-05 8.573E-09* 14 15 1.630E-05 8.573E-09* 14 16 8.304E-06 8.573E-09* 15 17 2.310E-06 8.573E-09* 16 18 1.158E-06 8.573E-09* 16 19 3.267E-07 8.573E-09* 17 20 1.458E-07 8.573E-09* 18 21 6.568E-08 8.573E-09* 18 22 3.785E-08 8.573E-09* 19 23 1.323E-08 8.573E-09* 20 24 6.155E-09* 8.573E-09* 21 ----------------------------------------- Ind20,r (A<-B) = -0.064049307382 [Eh] Ind20,r (B<-A) = -0.046685005706 [Eh] Ind20,r = -0.110734313088 [Eh] Exch-Ind20,r (A<-B) = 0.038941308804 [Eh] Exch-Ind20,r (B<-A) = 0.028859969348 [Eh] Exch-Ind20,r = 0.067801278152 [Eh] ==> F-SAPT Localization (IBO) <== Local Orbitals for Monomer A: ==> IBO Localizer 2 <== MinAO Basis = CC-PVTZ-MINAO Use Ghosts = FALSE Use Stars = FALSE Condition = 1.000E-07 Power = 4 Convergence = 1.000E-12 Maxiter = 1000 @IBO Iter: Metric Gradient @IBO 1: 1.7291619016559090E+00 3.320681E+00 @IBO 2: 2.1434457935162050E+00 1.236772E+00 @IBO 3: 2.1815066266931700E+00 4.448633E-01 @IBO 4: 2.1839284545666739E+00 2.014603E-02 @IBO 5: 2.1839425180563841E+00 2.995784E-03 @IBO 6: 2.1839431403195060E+00 9.539348E-04 @IBO 7: 2.1839432180291105E+00 5.386863E-04 @IBO 8: 2.1839432548526929E+00 4.832585E-04 @IBO 9: 2.1839432876244147E+00 4.700364E-04 @IBO 10: 2.1839433189883537E+00 4.599933E-04 @IBO 11: 2.1839433490671225E+00 4.496801E-04 @IBO 12: 2.1839433778134447E+00 4.388243E-04 @IBO 13: 2.1839434051832765E+00 4.274616E-04 @IBO 14: 2.1839434311477031E+00 4.156672E-04 @IBO 15: 2.1839434556928237E+00 4.035213E-04 @IBO 16: 2.1839434788185859E+00 3.911031E-04 @IBO 17: 2.1839435005374059E+00 3.784879E-04 @IBO 18: 2.1839435208726874E+00 3.657468E-04 @IBO 19: 2.1839435398572977E+00 3.529460E-04 @IBO 20: 2.1839435575320509E+00 3.401462E-04 @IBO 21: 2.1839435739442390E+00 3.274028E-04 @IBO 22: 2.1839435891462320E+00 3.147656E-04 @IBO 23: 2.1839436031941912E+00 3.022791E-04 @IBO 24: 2.1839436161468884E+00 2.899825E-04 @IBO 25: 2.1839436280646574E+00 2.779097E-04 @IBO 26: 2.1839436390084725E+00 2.660899E-04 @IBO 27: 2.1839436490391591E+00 2.545477E-04 @IBO 28: 2.1839436582167218E+00 2.433035E-04 @IBO 29: 2.1839436665997956E+00 2.323736E-04 @IBO 30: 2.1839436742452061E+00 2.217711E-04 @IBO 31: 2.1839436812076203E+00 2.115053E-04 @IBO 32: 2.1839436875392915E+00 2.015831E-04 @IBO 33: 2.1839436932898768E+00 1.920083E-04 @IBO 34: 2.1839436985063259E+00 1.827827E-04 @IBO 35: 2.1839437032328148E+00 1.739060E-04 @IBO 36: 2.1839437075107444E+00 1.653759E-04 @IBO 37: 2.1839437113787556E+00 1.571888E-04 @IBO 38: 2.1839437148727940E+00 1.493397E-04 @IBO 39: 2.1839437180261907E+00 1.418225E-04 @IBO 40: 2.1839437208697627E+00 1.346300E-04 @IBO 41: 2.1839437234319234E+00 1.277545E-04 @IBO 42: 2.1839437257388066E+00 1.211876E-04 @IBO 43: 2.1839437278143996E+00 1.149202E-04 @IBO 44: 2.1839437296806659E+00 1.089431E-04 @IBO 45: 2.1839437313576830E+00 1.032467E-04 @IBO 46: 2.1839437328637676E+00 9.782136E-05 @IBO 47: 2.1839437342156081E+00 9.265718E-05 @IBO 48: 2.1839437354283802E+00 8.774434E-05 @IBO 49: 2.1839437365158654E+00 8.307304E-05 @IBO 50: 2.1839437374905697E+00 7.863357E-05 @IBO 51: 2.1839437383638143E+00 7.441633E-05 @IBO 52: 2.1839437391458487E+00 7.041191E-05 @IBO 53: 2.1839437398459371E+00 6.661108E-05 @IBO 54: 2.1839437404724458E+00 6.300485E-05 @IBO 55: 2.1839437410329214E+00 5.958443E-05 @IBO 56: 2.1839437415341649E+00 5.634133E-05 @IBO 57: 2.1839437419823051E+00 5.326730E-05 @IBO 58: 2.1839437423828567E+00 5.035436E-05 @IBO 59: 2.1839437427407811E+00 4.759481E-05 @IBO 60: 2.1839437430605351E+00 4.498125E-05 @IBO 61: 2.1839437433461240E+00 4.250654E-05 @IBO 62: 2.1839437436011422E+00 4.016383E-05 @IBO 63: 2.1839437438288152E+00 3.794653E-05 @IBO 64: 2.1839437440320379E+00 3.584836E-05 @IBO 65: 2.1839437442134013E+00 3.386328E-05 @IBO 66: 2.1839437443752305E+00 3.198553E-05 @IBO 67: 2.1839437445196048E+00 3.020958E-05 @IBO 68: 2.1839437446483889E+00 2.853018E-05 @IBO 69: 2.1839437447632490E+00 2.694231E-05 @IBO 70: 2.1839437448656769E+00 2.544118E-05 @IBO 71: 2.1839437449570069E+00 2.402225E-05 @IBO 72: 2.1839437450384311E+00 2.268116E-05 @IBO 73: 2.1839437451110157E+00 2.141380E-05 @IBO 74: 2.1839437451757142E+00 2.021623E-05 @IBO 75: 2.1839437452333779E+00 1.908473E-05 @IBO 76: 2.1839437452847656E+00 1.801575E-05 @IBO 77: 2.1839437453305575E+00 1.700593E-05 @IBO 78: 2.1839437453713590E+00 1.605207E-05 @IBO 79: 2.1839437454077113E+00 1.515114E-05 @IBO 80: 2.1839437454400978E+00 1.430028E-05 @IBO 81: 2.1839437454689477E+00 1.349675E-05 @IBO 82: 2.1839437454946471E+00 1.273796E-05 @IBO 83: 2.1839437455175368E+00 1.202148E-05 @IBO 84: 2.1839437455379245E+00 1.134499E-05 @IBO 85: 2.1839437455560811E+00 1.070628E-05 @IBO 86: 2.1839437455722508E+00 1.010328E-05 @IBO 87: 2.1839437455866508E+00 9.534014E-06 @IBO 88: 2.1839437455994739E+00 8.996628E-06 @IBO 89: 2.1839437456108914E+00 8.489356E-06 @IBO 90: 2.1839437456210580E+00 8.010528E-06 @IBO 91: 2.1839437456301107E+00 7.558568E-06 @IBO 92: 2.1839437456381696E+00 7.131984E-06 @IBO 93: 2.1839437456453448E+00 6.729364E-06 @IBO 94: 2.1839437456517321E+00 6.349375E-06 @IBO 95: 2.1839437456574191E+00 5.990755E-06 @IBO 96: 2.1839437456624817E+00 5.652313E-06 @IBO 97: 2.1839437456669883E+00 5.332921E-06 @IBO 98: 2.1839437456710011E+00 5.031515E-06 @IBO 99: 2.1839437456745712E+00 4.747089E-06 @IBO 100: 2.1839437456777495E+00 4.478692E-06 @IBO 101: 2.1839437456805788E+00 4.225427E-06 @IBO 102: 2.1839437456830977E+00 3.986445E-06 @IBO 103: 2.1839437456853390E+00 3.760946E-06 @IBO 104: 2.1839437456873347E+00 3.548171E-06 @IBO 105: 2.1839437456891093E+00 3.347406E-06 @IBO 106: 2.1839437456906912E+00 3.157978E-06 @IBO 107: 2.1839437456920980E+00 2.979247E-06 @IBO 108: 2.1839437456933499E+00 2.810613E-06 @IBO 109: 2.1839437456944637E+00 2.651507E-06 @IBO 110: 2.1839437456954554E+00 2.501392E-06 @IBO 111: 2.1839437456963373E+00 2.359763E-06 @IBO 112: 2.1839437456971234E+00 2.226141E-06 @IBO 113: 2.1839437456978219E+00 2.100074E-06 @IBO 114: 2.1839437456984450E+00 1.981137E-06 @IBO 115: 2.1839437456989983E+00 1.868928E-06 @IBO 116: 2.1839437456994912E+00 1.763066E-06 @IBO 117: 2.1839437456999291E+00 1.663194E-06 @IBO 118: 2.1839437457003199E+00 1.568974E-06 @IBO 119: 2.1839437457006663E+00 1.480085E-06 @IBO 120: 2.1839437457009758E+00 1.396228E-06 @IBO 121: 2.1839437457012512E+00 1.317118E-06 @IBO 122: 2.1839437457014954E+00 1.242487E-06 @IBO 123: 2.1839437457017130E+00 1.172081E-06 @IBO 124: 2.1839437457019071E+00 1.105661E-06 @IBO 125: 2.1839437457020789E+00 1.043003E-06 @IBO 126: 2.1839437457022330E+00 9.838933E-07 @IBO 127: 2.1839437457023689E+00 9.281314E-07 @IBO 128: 2.1839437457024906E+00 8.755280E-07 @IBO 129: 2.1839437457025990E+00 8.259043E-07 @IBO 130: 2.1839437457026958E+00 7.790917E-07 @IBO 131: 2.1839437457027810E+00 7.349312E-07 @IBO 132: 2.1839437457028574E+00 6.932726E-07 @IBO 133: 2.1839437457029249E+00 6.539744E-07 @IBO 134: 2.1839437457029858E+00 6.169028E-07 @IBO 135: 2.1839437457030386E+00 5.819319E-07 @IBO 136: 2.1839437457030870E+00 5.489427E-07 @IBO 137: 2.1839437457031292E+00 5.178230E-07 @IBO 138: 2.1839437457031665E+00 4.884669E-07 @IBO 139: 2.1839437457032003E+00 4.607745E-07 @IBO 140: 2.1839437457032309E+00 4.346516E-07 @IBO 141: 2.1839437457032571E+00 4.100093E-07 @IBO 142: 2.1839437457032811E+00 3.867637E-07 @IBO 143: 2.1839437457033024E+00 3.648357E-07 @IBO 144: 2.1839437457033206E+00 3.441506E-07 @IBO 145: 2.1839437457033379E+00 3.246381E-07 @IBO 146: 2.1839437457033530E+00 3.062316E-07 @IBO 147: 2.1839437457033659E+00 2.888686E-07 @IBO 148: 2.1839437457033783E+00 2.724899E-07 @IBO 149: 2.1839437457033890E+00 2.570396E-07 @IBO 150: 2.1839437457033983E+00 2.424653E-07 @IBO 151: 2.1839437457034072E+00 2.287172E-07 @IBO 152: 2.1839437457034139E+00 2.157485E-07 @IBO 153: 2.1839437457034205E+00 2.035151E-07 @IBO 154: 2.1839437457034259E+00 1.919753E-07 @IBO 155: 2.1839437457034316E+00 1.810897E-07 @IBO 156: 2.1839437457034365E+00 1.708213E-07 @IBO 157: 2.1839437457034410E+00 1.611350E-07 @IBO 158: 2.1839437457034450E+00 1.519980E-07 @IBO 159: 2.1839437457034476E+00 1.433790E-07 @IBO 160: 2.1839437457034507E+00 1.352487E-07 @IBO 161: 2.1839437457034534E+00 1.275794E-07 @IBO 162: 2.1839437457034561E+00 1.203450E-07 @IBO 163: 2.1839437457034583E+00 1.135208E-07 @IBO 164: 2.1839437457034592E+00 1.070835E-07 @IBO 165: 2.1839437457034614E+00 1.010112E-07 @IBO 166: 2.1839437457034627E+00 9.528320E-08 @IBO 167: 2.1839437457034641E+00 8.988002E-08 @IBO 168: 2.1839437457034645E+00 8.478321E-08 @IBO 169: 2.1839437457034663E+00 7.997542E-08 @IBO 170: 2.1839437457034663E+00 7.544024E-08 @IBO 171: 2.1839437457034667E+00 7.116224E-08 @IBO 172: 2.1839437457034676E+00 6.712681E-08 @IBO 173: 2.1839437457034689E+00 6.332021E-08 @IBO 174: 2.1839437457034685E+00 5.972947E-08 @IBO 175: 2.1839437457034694E+00 5.634234E-08 @IBO 176: 2.1839437457034703E+00 5.314728E-08 @IBO 177: 2.1839437457034707E+00 5.013340E-08 @IBO 178: 2.1839437457034712E+00 4.729043E-08 @IBO 179: 2.1839437457034716E+00 4.460867E-08 @IBO 180: 2.1839437457034716E+00 4.207899E-08 @IBO 181: 2.1839437457034721E+00 3.969275E-08 @IBO 182: 2.1839437457034721E+00 3.744183E-08 @IBO 183: 2.1839437457034725E+00 3.531856E-08 @IBO 184: 2.1839437457034725E+00 3.331569E-08 @IBO 185: 2.1839437457034725E+00 3.142640E-08 @IBO 186: 2.1839437457034729E+00 2.964424E-08 @IBO 187: 2.1839437457034725E+00 2.796315E-08 @IBO 188: 2.1839437457034729E+00 2.637739E-08 @IBO 189: 2.1839437457034729E+00 2.488155E-08 @IBO 190: 2.1839437457034729E+00 2.347054E-08 @IBO 191: 2.1839437457034725E+00 2.213955E-08 @IBO 192: 2.1839437457034729E+00 2.088403E-08 @IBO 193: 2.1839437457034729E+00 1.969972E-08 @IBO 194: 2.1839437457034738E+00 1.858256E-08 @IBO 195: 2.1839437457034734E+00 1.752876E-08 @IBO 196: 2.1839437457034734E+00 1.653471E-08 @IBO 197: 2.1839437457034734E+00 1.559704E-08 @IBO 198: 2.1839437457034734E+00 1.471254E-08 @IBO 199: 2.1839437457034734E+00 1.387820E-08 @IBO 200: 2.1839437457034734E+00 1.309118E-08 @IBO 201: 2.1839437457034738E+00 1.234878E-08 @IBO 202: 2.1839437457034738E+00 1.164849E-08 @IBO 203: 2.1839437457034738E+00 1.098791E-08 @IBO 204: 2.1839437457034738E+00 1.036479E-08 @IBO 205: 2.1839437457034734E+00 9.777006E-09 @IBO 206: 2.1839437457034734E+00 9.222556E-09 @IBO 207: 2.1839437457034734E+00 8.699548E-09 @IBO 208: 2.1839437457034734E+00 8.206200E-09 @IBO 209: 2.1839437457034738E+00 7.740829E-09 @IBO 210: 2.1839437457034738E+00 7.301849E-09 @IBO 211: 2.1839437457034738E+00 6.887763E-09 @IBO 212: 2.1839437457034738E+00 6.497160E-09 @IBO 213: 2.1839437457034743E+00 6.128708E-09 @IBO 214: 2.1839437457034738E+00 5.781150E-09 @IBO 215: 2.1839437457034743E+00 5.453303E-09 @IBO 216: 2.1839437457034738E+00 5.144047E-09 @IBO 217: 2.1839437457034738E+00 4.852330E-09 @IBO 218: 2.1839437457034743E+00 4.577155E-09 @IBO 219: 2.1839437457034743E+00 4.317585E-09 @IBO 220: 2.1839437457034738E+00 4.072736E-09 @IBO 221: 2.1839437457034743E+00 3.841772E-09 @IBO 222: 2.1839437457034743E+00 3.623905E-09 @IBO 223: 2.1839437457034743E+00 3.418394E-09 @IBO 224: 2.1839437457034738E+00 3.224537E-09 @IBO 225: 2.1839437457034743E+00 3.041674E-09 @IBO 226: 2.1839437457034738E+00 2.869181E-09 @IBO 227: 2.1839437457034743E+00 2.706471E-09 @IBO 228: 2.1839437457034747E+00 2.552987E-09 @IBO 229: 2.1839437457034743E+00 2.408207E-09 @IBO 230: 2.1839437457034752E+00 2.271638E-09 @IBO 231: 2.1839437457034747E+00 2.142814E-09 @IBO 232: 2.1839437457034747E+00 2.021295E-09 @IBO 233: 2.1839437457034747E+00 1.906667E-09 @IBO 234: 2.1839437457034752E+00 1.798541E-09 @IBO 235: 2.1839437457034752E+00 1.696546E-09 @IBO 236: 2.1839437457034756E+00 1.600335E-09 @IBO 237: 2.1839437457034752E+00 1.509580E-09 @IBO 238: 2.1839437457034752E+00 1.423972E-09 @IBO 239: 2.1839437457034752E+00 1.343219E-09 @IBO 240: 2.1839437457034760E+00 1.267045E-09 @IBO 241: 2.1839437457034756E+00 1.195191E-09 @IBO 242: 2.1839437457034756E+00 1.127412E-09 @IBO 243: 2.1839437457034760E+00 1.063477E-09 @IBO 244: 2.1839437457034756E+00 1.003167E-09 @IBO 245: 2.1839437457034760E+00 9.462776E-10 @IBO 246: 2.1839437457034769E+00 8.926144E-10 @IBO 247: 2.1839437457034769E+00 8.419944E-10 @IBO 248: 2.1839437457034765E+00 7.942449E-10 @IBO 249: 2.1839437457034769E+00 7.492032E-10 @IBO 250: 2.1839437457034769E+00 7.067160E-10 @IBO 251: 2.1839437457034769E+00 6.666383E-10 @IBO 252: 2.1839437457034769E+00 6.288335E-10 @IBO 253: 2.1839437457034769E+00 5.931726E-10 @IBO 254: 2.1839437457034769E+00 5.595339E-10 @IBO 255: 2.1839437457034774E+00 5.278029E-10 @IBO 256: 2.1839437457034769E+00 4.978715E-10 @IBO 257: 2.1839437457034774E+00 4.696373E-10 @IBO 258: 2.1839437457034778E+00 4.430043E-10 @IBO 259: 2.1839437457034774E+00 4.178816E-10 @IBO 260: 2.1839437457034774E+00 3.941834E-10 @IBO 261: 2.1839437457034769E+00 3.718292E-10 @IBO 262: 2.1839437457034769E+00 3.507429E-10 @IBO 263: 2.1839437457034769E+00 3.308522E-10 @IBO 264: 2.1839437457034769E+00 3.120897E-10 @IBO 265: 2.1839437457034769E+00 2.943911E-10 @IBO 266: 2.1839437457034769E+00 2.776961E-10 @IBO 267: 2.1839437457034769E+00 2.619479E-10 @IBO 268: 2.1839437457034769E+00 2.470927E-10 @IBO 269: 2.1839437457034769E+00 2.330800E-10 @IBO 270: 2.1839437457034774E+00 2.198617E-10 @IBO 271: 2.1839437457034769E+00 2.073931E-10 @IBO 272: 2.1839437457034769E+00 1.956318E-10 @IBO 273: 2.1839437457034774E+00 1.845376E-10 @IBO 274: 2.1839437457034774E+00 1.740725E-10 @IBO 275: 2.1839437457034769E+00 1.642009E-10 @IBO 276: 2.1839437457034778E+00 1.548890E-10 @IBO 277: 2.1839437457034774E+00 1.461051E-10 @IBO 278: 2.1839437457034778E+00 1.378192E-10 @IBO 279: 2.1839437457034774E+00 1.300035E-10 @IBO 280: 2.1839437457034774E+00 1.226308E-10 @IBO 281: 2.1839437457034769E+00 1.156762E-10 @IBO 282: 2.1839437457034774E+00 1.091159E-10 @IBO 283: 2.1839437457034774E+00 1.029279E-10 @IBO 284: 2.1839437457034769E+00 9.709055E-11 @IBO 285: 2.1839437457034774E+00 9.158454E-11 @IBO 286: 2.1839437457034769E+00 8.639057E-11 @IBO 287: 2.1839437457034769E+00 8.149106E-11 @IBO 288: 2.1839437457034774E+00 7.686951E-11 @IBO 289: 2.1839437457034774E+00 7.251025E-11 @IBO 290: 2.1839437457034774E+00 6.839810E-11 @IBO 291: 2.1839437457034774E+00 6.451950E-11 @IBO 292: 2.1839437457034774E+00 6.086074E-11 @IBO 293: 2.1839437457034769E+00 5.740962E-11 @IBO 294: 2.1839437457034774E+00 5.415392E-11 @IBO 295: 2.1839437457034774E+00 5.108275E-11 @IBO 296: 2.1839437457034778E+00 4.818592E-11 @IBO 297: 2.1839437457034778E+00 4.545317E-11 @IBO 298: 2.1839437457034778E+00 4.287543E-11 @IBO 299: 2.1839437457034774E+00 4.044390E-11 @IBO 300: 2.1839437457034778E+00 3.815032E-11 @IBO 301: 2.1839437457034778E+00 3.598678E-11 @IBO 302: 2.1839437457034774E+00 3.394611E-11 @IBO 303: 2.1839437457034774E+00 3.202109E-11 @IBO 304: 2.1839437457034769E+00 3.020526E-11 @IBO 305: 2.1839437457034778E+00 2.849224E-11 @IBO 306: 2.1839437457034774E+00 2.687623E-11 @IBO 307: 2.1839437457034769E+00 2.535183E-11 @IBO 308: 2.1839437457034769E+00 2.391408E-11 @IBO 309: 2.1839437457034774E+00 2.255789E-11 @IBO 310: 2.1839437457034769E+00 2.127844E-11 @IBO 311: 2.1839437457034769E+00 2.007168E-11 @IBO 312: 2.1839437457034769E+00 1.893341E-11 @IBO 313: 2.1839437457034774E+00 1.785963E-11 @IBO 314: 2.1839437457034774E+00 1.684686E-11 @IBO 315: 2.1839437457034774E+00 1.589152E-11 @IBO 316: 2.1839437457034774E+00 1.499056E-11 @IBO 317: 2.1839437457034774E+00 1.414036E-11 @IBO 318: 2.1839437457034774E+00 1.333837E-11 @IBO 319: 2.1839437457034774E+00 1.258177E-11 @IBO 320: 2.1839437457034774E+00 1.186822E-11 @IBO 321: 2.1839437457034769E+00 1.119494E-11 @IBO 322: 2.1839437457034769E+00 1.056016E-11 @IBO 323: 2.1839437457034765E+00 9.961374E-12 @IBO 324: 2.1839437457034769E+00 9.396527E-12 @IBO 325: 2.1839437457034765E+00 8.863589E-12 @IBO 326: 2.1839437457034765E+00 8.360720E-12 @IBO 327: 2.1839437457034769E+00 7.886515E-12 @IBO 328: 2.1839437457034769E+00 7.439066E-12 @IBO 329: 2.1839437457034765E+00 7.017169E-12 @IBO 330: 2.1839437457034765E+00 6.619149E-12 @IBO 331: 2.1839437457034769E+00 6.243954E-12 @IBO 332: 2.1839437457034769E+00 5.889863E-12 @IBO 333: 2.1839437457034769E+00 5.556069E-12 @IBO 334: 2.1839437457034769E+00 5.240968E-12 @IBO 335: 2.1839437457034769E+00 4.943828E-12 @IBO 336: 2.1839437457034769E+00 4.663589E-12 @IBO 337: 2.1839437457034769E+00 4.399174E-12 @IBO 338: 2.1839437457034769E+00 4.149692E-12 @IBO 339: 2.1839437457034769E+00 3.914333E-12 @IBO 340: 2.1839437457034769E+00 3.692288E-12 @IBO 341: 2.1839437457034769E+00 3.483097E-12 @IBO 342: 2.1839437457034769E+00 3.285544E-12 @IBO 343: 2.1839437457034769E+00 3.098924E-12 @IBO 344: 2.1839437457034769E+00 2.923122E-12 @IBO 345: 2.1839437457034769E+00 2.757134E-12 @IBO 346: 2.1839437457034769E+00 2.600839E-12 @IBO 347: 2.1839437457034765E+00 2.453280E-12 @IBO 348: 2.1839437457034769E+00 2.314043E-12 @IBO 349: 2.1839437457034769E+00 2.182566E-12 @IBO 350: 2.1839437457034769E+00 2.058552E-12 @IBO 351: 2.1839437457034765E+00 1.941650E-12 @IBO 352: 2.1839437457034769E+00 1.831330E-12 @IBO 353: 2.1839437457034769E+00 1.727451E-12 @IBO 354: 2.1839437457034765E+00 1.629269E-12 @IBO 355: 2.1839437457034765E+00 1.536560E-12 @IBO 356: 2.1839437457034769E+00 1.449168E-12 @IBO 357: 2.1839437457034774E+00 1.366956E-12 @IBO 358: 2.1839437457034769E+00 1.289281E-12 @IBO 359: 2.1839437457034769E+00 1.215890E-12 @IBO 360: 2.1839437457034769E+00 1.146940E-12 @IBO 361: 2.1839437457034769E+00 1.081875E-12 @IBO 362: 2.1839437457034769E+00 1.020516E-12 @IBO 363: 2.1839437457034769E+00 9.625300E-13 IBO Localizer 2 converged. Local Orbitals for Monomer B: ==> IBO Localizer 2 <== MinAO Basis = CC-PVTZ-MINAO Use Ghosts = FALSE Use Stars = FALSE Condition = 1.000E-07 Power = 4 Convergence = 1.000E-12 Maxiter = 1000 @IBO Iter: Metric Gradient @IBO 1: 1.6523245546576610E+00 6.954065E-03 @IBO 2: 1.6525378385707628E+00 3.256195E-04 @IBO 3: 1.6525379862798990E+00 4.841024E-08 @IBO 4: 1.6525379862806870E+00 3.840893E-12 @IBO 5: 1.6525379862806870E+00 2.009017E-17 IBO Localizer 2 converged. ==> F-SAPT Electrostatics <== DFHelper Memory: AOs need 1.349 GiB; user supplied 3.353 GiB. Using in-core AOs. ==> DFHelper <== NBF: 337 NAux: 1531 Schwarz Cutoff: 1E-12 Mask sparsity (%): 3 DFH Avail. Memory [GiB]: 3.353 OpenMP threads: 4 Algorithm: DIRECT_iaQ AO Core: True MO Core: False Hold Metric: False Metric Power: -0.500 Fitting Condition: 1E-12 Q Shell Max: 13 Elst10,r = 0.171517141661 [Eh] ==> F-SAPT Exchange <== Exch10(S^2) = 0.070501808903 [Eh] Scaling F-SAPT Exch10(S^2) by 1.016E+00 to match Exch10 ==> F-SAPT Induction <== Ind20,u (A<-B) = -0.059470628059 [Eh] Ind20,u (B<-A) = -0.040602313477 [Eh] Ind20,u = -0.100072941536 [Eh] Exch-Ind20,u (A<-B) = 0.031791840144 [Eh] Exch-Ind20,u (B<-A) = 0.023435013571 [Eh] Exch-Ind20,u = 0.055226853715 [Eh] Scaling for delta HF = -1.182E+03 Scaling for response (A<-B) = 9.071E-01 Scaling for response (B<-A) = 1.038E+00 Scaling for total (A<-B) = -1.072E+03 Scaling for total (B<-A) = -1.227E+03 ==> F-SAPT Dispersion <== DFHelper Memory: AOs need 1.100 GiB; user supplied 3.348 GiB. Using in-core AOs. ==> DFHelper <== NBF: 337 NAux: 1243 Schwarz Cutoff: 1E-12 Mask sparsity (%): 3 DFH Avail. Memory [GiB]: 3.348 OpenMP threads: 4 Algorithm: DIRECT_iaQ AO Core: True MO Core: False Hold Metric: False Metric Power: -0.500 Fitting Condition: 1E-12 Q Shell Max: 13 Disp20 = -0.022209523363 [Eh] Exch-Disp20 = 0.003328748583 [Eh] ==> F-SAPT Output <== F-SAPT Data Filepath = fsapt/ ==> Results <== SAPT Results -------------------------------------------------------------------------------------------------------- Electrostatics 171.51714075 [mEh] 107.62863074 [kcal/mol] 450.31819101 [kJ/mol] Elst10,r 171.51714075 [mEh] 107.62863074 [kcal/mol] 450.31819101 [kJ/mol] Exchange 71.60760047 [mEh] 44.93444769 [kcal/mol] 188.00572912 [kJ/mol] Exch10 71.60760047 [mEh] 44.93444769 [kcal/mol] 188.00572912 [kJ/mol] Exch10(S^2) 70.50180890 [mEh] 44.24055301 [kcal/mol] 185.10247377 [kJ/mol] Induction 50735.85184580 [mEh] 31837.22769341 [kcal/mol] 133206.96066924 [kJ/mol] Ind20,r -110.73431309 [mEh] -69.48683053 [kcal/mol] -290.73289896 [kJ/mol] Exch-Ind20,r 67.80127815 [mEh] 42.54594437 [kcal/mol] 178.01223126 [kJ/mol] delta HF,r (2) 50778.78488074 [mEh] 31864.16857957 [kcal/mol] 133319.68133694 [kJ/mol] Induction (A<-B) 29671.22398665 [mEh] 18618.97415020 [kcal/mol] 77901.78784443 [kJ/mol] Induction (B<-A) 21064.62785915 [mEh] 13218.25354321 [kcal/mol] 55305.17282481 [kJ/mol] Dispersion -18.88077478 [mEh] -11.84786505 [kcal/mol] -49.57146736 [kJ/mol] Disp20 -22.20952336 [mEh] -13.93668632 [kcal/mol] -58.31109556 [kJ/mol] Exch-Disp20 3.32874858 [mEh] 2.08882127 [kcal/mol] 8.73962820 [kJ/mol] Total HF 50978.97658702 [mEh] 31989.79077184 [kcal/mol] 133845.28458937 [kJ/mol] Total SAPT0 50960.09581224 [mEh] 31977.94290679 [kcal/mol] 133795.71312202 [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 stopped on: Wednesday, 07 April 2021 10:52AM Psi4 wall time for execution: 0:02:25.82 *** Psi4 exiting successfully. Buy a developer a beer!