----------------------------------------------------------------------- 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: Friday, 02 October 2020 01:01PM Process ID: 8161 Host: localhost.localdomain PSIDATADIR: /home/lcc09/chenwl/psi4/share/psi4 Memory: 500.0 MiB Threads: 24 ==> Input File <== -------------------------------------------------------------------------- memory 16gb molecule dimer { 0 1 O -4.27466428 -0.01003020 -1.12934104 O -5.91192235 -1.63312939 -1.68424808 O -3.63769419 -1.30765527 1.32425713 O -5.13499319 -3.76016351 -3.59409522 O -3.64644335 2.61999001 -1.85913209 O -2.20391625 2.75938108 3.47218629 O -6.12200836 -0.90124334 3.78467131 O -5.94629728 -3.55249653 3.84159432 O -2.49782637 5.10924424 -1.97428010 O -0.86017625 4.97890930 2.90699425 O 0.32921482 5.44757540 -3.02028518 N -2.50176504 -2.89060134 -3.91308824 C -4.97169437 0.83941382 -0.16259697 C -4.63361729 -0.50049626 1.94656918 C -5.66328741 0.02240774 0.92980910 C -3.99504630 0.70111786 2.66543523 C -3.93545033 1.80329994 0.37658507 C -3.53363230 1.78276496 1.71342016 C -5.09021732 -0.60738928 -2.16360612 C -4.14223823 -1.06842127 -3.26989820 C -3.36885612 -2.34222034 -2.87554717 C -4.37346115 -3.40881945 -2.43633613 C -5.25664324 -2.86351945 -1.30330205 C -3.36336233 2.72168803 -0.52793700 C -5.36114429 -1.38242535 2.96052325 C -2.62353928 2.75796407 2.18014420 C -2.46925031 3.69324814 -0.06567396 C -2.09142828 3.71243915 1.29633713 C -6.37356525 -3.81266956 -0.90034902 C -5.14659923 -2.88384345 2.90491525 C -1.86957830 4.67666823 -1.01712203 C -1.04244724 4.68064927 1.73524117 C -0.48421822 5.11300232 -0.70536401 C -0.13886320 5.21828734 0.66382409 C 0.44752282 5.54754338 -1.67500808 C 1.06002086 5.80242843 1.06491512 C 1.65675489 6.12755546 -1.25117405 C 1.95366690 6.26573650 0.09789105 C -0.37133419 4.36790727 -3.64395522 H -5.72885147 1.40904784 -0.72027101 H -6.37816349 0.65972875 1.46119014 H -6.21717740 -0.79368534 0.46358607 H -3.13122022 0.30709087 3.21990827 H -4.71553136 1.08982285 3.39727729 H -5.78667339 0.16096174 -2.52379914 H -3.44410721 -0.26033619 -3.51746922 H -4.74700227 -1.28263432 -4.15708526 H -2.74411708 -2.11625029 -2.00613410 H -3.81501907 -4.27844049 -2.05906711 H -4.60745620 -2.66778341 -0.43959299 H -3.46619918 -0.96483324 0.42901407 H -6.95592635 -3.39471956 -0.07372297 H -7.05326734 -3.97184260 -1.74338708 H -5.96233320 -4.77581062 -0.57754400 H -1.85262202 -2.17655326 -4.23757327 H -3.07677706 -3.16937038 -4.70664830 H -4.07311114 -3.07480842 3.06515726 H -5.35735925 -3.22717648 1.88021918 H -5.56889119 -4.60953859 -3.43014921 H -3.77941532 1.66834293 -2.02811010 H -2.63096825 2.03576301 3.95415532 H 1.27366387 5.87649747 2.12511819 H -6.41580132 -2.85374150 4.33611935 H 2.35552093 6.44121755 -2.01995111 H 2.89833495 6.71099756 0.39720607 H -0.36905315 3.47441821 -3.01102418 H 0.17482786 4.15881928 -4.56775129 H -1.40361627 4.64777525 -3.85812124 -- 0 1 C 1.56545627 -3.24807720 -2.42018813 C 2.22231327 -2.20561809 -3.19222319 C 3.59917137 -2.01242802 -3.07515118 C 4.37758446 -2.85425105 -2.18181812 C 3.74779145 -3.85488515 -1.44091006 C 2.31315836 -4.05520922 -1.56184807 C 0.26920016 -2.74602421 -1.99757711 C 0.12455909 -1.39217112 -2.50907314 C 1.33130816 -1.05820705 -3.24829720 C 1.85294315 0.23506407 -3.18430919 C 4.14253635 -0.66542890 -3.00946518 C 5.40183051 -2.02808295 -1.56465707 C 5.75525551 -2.23556195 -0.23103698 C 5.09923553 -3.27796605 0.54092108 C 4.11619949 -4.07115815 -0.05166596 C 2.90935042 -4.40520722 0.68630509 C 1.79506534 -4.39609927 -0.24703098 C 0.54969922 -3.91498629 0.15799905 C -0.22805187 -3.07283425 -0.73585001 C -0.51361400 -0.41883008 -1.73843108 C -1.02794302 -0.75939212 -0.42092799 C -0.88803495 -2.05862621 0.07016405 C -0.52554792 -2.27613621 1.46039815 C 0.36685119 -3.42153026 1.51398415 C 1.43689727 -3.43054022 2.40978621 C 2.73402038 -3.93241319 1.98735218 C 3.75809042 -3.10603409 2.60461123 C 4.91663549 -2.78562802 1.89621818 C 5.25656043 -0.67530186 -2.07606411 C 4.67621732 0.88668623 2.22194120 C 5.17471935 1.21314428 0.96023411 C 4.39650626 2.05622131 0.06729705 C 3.15208415 2.53929629 0.47289607 C 2.63259512 2.19912224 1.78858917 C 2.72324221 0.34702711 3.41695129 C 3.61463432 -0.79996094 3.47066429 C 4.82168639 -0.46627986 2.73279924 C 5.45922645 -1.43881191 1.96163018 C 5.97777449 -1.09895786 0.64713609 C 5.83786441 0.19976623 0.15667305 C 4.57917129 1.56344628 -1.28852305 C 3.51040421 1.57339823 -2.18593512 C 2.21361909 2.07579621 -1.76365008 C 2.03904006 2.54385524 -0.46117299 C 0.83537099 2.20472117 0.27672006 C 1.19842103 1.99558717 1.66734916 C 0.56706902 0.99712707 2.40985522 C 1.34581312 0.15489004 3.30284628 C 3.09403333 -2.09313605 3.40825529 C 1.65952924 -2.29371112 3.28798228 C 0.80330813 -1.19297608 3.23661828 C -0.31161695 -1.18422512 2.30329621 C -0.45520702 0.16872997 1.79181217 C -0.80428205 0.37524997 0.45703507 C -0.15004805 1.41667607 -0.31535298 C 0.02925499 0.92804904 -1.67223508 C 1.18958106 1.24769011 -2.38018913 C 5.46958838 0.41602123 -1.23282905 C 3.28794224 0.43609814 -3.06386918 C 3.37952521 1.39007221 2.64513623 } set { scf_type DF freeze_core True basis jun-cc-pVDZ } energy('sapt0') -------------------------------------------------------------------------- Memory set to 14.901 GiB by Python driver. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: JUN-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-11 entry O line 232 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz.gbs atoms 12 entry N line 198 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz.gbs atoms 13-39, 69-128 entry C line 164 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz.gbs atoms 40-68 entry H line 36 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 24 Threads, 15258 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -4.355390196078 -0.013893187581 -1.145777398443 15.994914619570 O -5.992648266078 -1.636992377581 -1.700684438443 15.994914619570 O -3.718420106078 -1.311518257581 1.307820771557 15.994914619570 O -5.215719106078 -3.764026497581 -3.610531578443 15.994914619570 O -3.727169266078 2.616127022419 -1.875568448443 15.994914619570 O -2.284642166078 2.755518092419 3.455749931557 15.994914619570 O -6.202734276078 -0.905106327581 3.768234951557 15.994914619570 O -6.027023196078 -3.556359517581 3.825157961557 15.994914619570 O -2.578552286078 5.105381252419 -1.990716458443 15.994914619570 O -0.940902166078 4.975046312419 2.890557891557 15.994914619570 O 0.248488903922 5.443712412419 -3.036721538443 15.994914619570 N -2.582490956078 -2.894464327581 -3.929524598443 14.003074004430 C -5.052420286078 0.835550832419 -0.179033328443 12.000000000000 C -4.714343206078 -0.504359247581 1.930132821557 12.000000000000 C -5.744013326078 0.018544752419 0.913372741557 12.000000000000 C -4.075772216078 0.697254872419 2.648998871557 12.000000000000 C -4.016176246078 1.799436952419 0.360148711557 12.000000000000 C -3.614358216078 1.778901972419 1.696983801557 12.000000000000 C -5.170943236078 -0.611252267581 -2.180042478443 12.000000000000 C -4.222964146078 -1.072284257581 -3.286334558443 12.000000000000 C -3.449582036078 -2.346083327581 -2.891983528443 12.000000000000 C -4.454187066078 -3.412682437581 -2.452772488443 12.000000000000 C -5.337369156078 -2.867382437581 -1.319738408443 12.000000000000 C -3.444088246078 2.717825042419 -0.544373358443 12.000000000000 C -5.441870206078 -1.386288337581 2.944086891557 12.000000000000 C -2.704265196078 2.754101082419 2.163707841557 12.000000000000 C -2.549976226078 3.689385152419 -0.082110318443 12.000000000000 C -2.172154196078 3.708576162419 1.279900771557 12.000000000000 C -6.454291166078 -3.816532547581 -0.916785378443 12.000000000000 C -5.227325146078 -2.887706437581 2.888478891557 12.000000000000 C -1.950304216078 4.672805242419 -1.033558388443 12.000000000000 C -1.123173156078 4.676786282419 1.718804811557 12.000000000000 C -0.564944136078 5.109139332419 -0.721800368443 12.000000000000 C -0.219589116078 5.214424352419 0.647387731557 12.000000000000 C 0.366796903922 5.543680392419 -1.691444438443 12.000000000000 C 0.979294943922 5.798565442419 1.048478761557 12.000000000000 C 1.576028973922 6.123692472419 -1.267610408443 12.000000000000 C 1.872940983922 6.261873512419 0.081454691557 12.000000000000 C -0.452060106078 4.364044282419 -3.660391578443 12.000000000000 H -5.809577386078 1.405184852419 -0.736707368443 1.007825032230 H -6.458889406078 0.655865762419 1.444753781557 1.007825032230 H -6.297903316078 -0.797548327581 0.447149711557 1.007825032230 H -3.211946136078 0.303227882419 3.203471911557 1.007825032230 H -4.796257276078 1.085959862419 3.380840931557 1.007825032230 H -5.867399306078 0.157098752419 -2.540235498443 1.007825032230 H -3.524833126078 -0.264199177581 -3.533905578443 1.007825032230 H -4.827728186078 -1.286497307581 -4.173521618443 1.007825032230 H -2.824842996078 -2.120113277581 -2.022570458443 1.007825032230 H -3.895744986078 -4.282303477581 -2.075503468443 1.007825032230 H -4.688182116078 -2.671646397581 -0.456029348443 1.007825032230 H -3.546925096078 -0.968696227581 0.412577711557 1.007825032230 H -7.036652266078 -3.398582547581 -0.090159328443 1.007825032230 H -7.133993256078 -3.975705587581 -1.759823438443 1.007825032230 H -6.043059116078 -4.779673607581 -0.593980358443 1.007825032230 H -1.933347936078 -2.180416247581 -4.254009628443 1.007825032230 H -3.157502976078 -3.173233367581 -4.723084658443 1.007825032230 H -4.153837056078 -3.078671407581 3.048720901557 1.007825032230 H -5.438085166078 -3.231039467581 1.863782821557 1.007825032230 H -5.649617106078 -4.613401577581 -3.446585568443 1.007825032230 H -3.860141236078 1.664479942419 -2.044546458443 1.007825032230 H -2.711694166078 2.031900022419 3.937718961557 1.007825032230 H 1.192937953922 5.872634482419 2.108681831557 1.007825032230 H -6.496527236078 -2.857604487581 4.319682991557 1.007825032230 H 2.274795013922 6.437354562419 -2.036387468443 1.007825032230 H 2.817609033922 6.707134572419 0.380769711557 1.007825032230 H -0.449779066078 3.470555222419 -3.027460538443 1.007825032230 H 0.094101943922 4.154956292419 -4.584187648443 1.007825032230 H -1.484342186078 4.643912262419 -3.874557598443 1.007825032230 C 1.484730353922 -3.251940187581 -2.436624488443 12.000000000000 C 2.141587353922 -2.209481077581 -3.208659548443 12.000000000000 C 3.518445453922 -2.016291007581 -3.091587538443 12.000000000000 C 4.296858543922 -2.858114037581 -2.198254478443 12.000000000000 C 3.667065533922 -3.858748137581 -1.457346418443 12.000000000000 C 2.232432443922 -4.059072207581 -1.578284428443 12.000000000000 C 0.188474243922 -2.749887197581 -2.014013468443 12.000000000000 C 0.043833173922 -1.396034107581 -2.525509498443 12.000000000000 C 1.250582243922 -1.062070037581 -3.264733558443 12.000000000000 C 1.772217233922 0.231201082419 -3.200745548443 12.000000000000 C 4.061810433922 -0.669291887581 -3.025901538443 12.000000000000 C 5.321104593922 -2.031945937581 -1.581093428443 12.000000000000 C 5.674529593922 -2.239424937581 -0.247473338443 12.000000000000 C 5.018509613922 -3.281829037581 0.524484721557 12.000000000000 C 4.035473573922 -4.075021137581 -0.068102318443 12.000000000000 C 2.828624503922 -4.409070207581 0.669868731557 12.000000000000 C 1.714339423922 -4.399962257581 -0.263467338443 12.000000000000 C 0.468973303922 -3.918849277581 0.141562691557 12.000000000000 C -0.308777786078 -3.076697237581 -0.752286368443 12.000000000000 C -0.594339916078 -0.422693067581 -1.754867438443 12.000000000000 C -1.108668936078 -0.763255107581 -0.437364348443 12.000000000000 C -0.968760866078 -2.062489197581 0.053727691557 12.000000000000 C -0.606273836078 -2.279999197581 1.443961791557 12.000000000000 C 0.286125273922 -3.425393247581 1.497547791557 12.000000000000 C 1.356171353922 -3.434403207581 2.393349851557 12.000000000000 C 2.653294463922 -3.936276177581 1.970915821557 12.000000000000 C 3.677364503922 -3.109897077581 2.588174871557 12.000000000000 C 4.835909573922 -2.789491007581 1.879781821557 12.000000000000 C 5.175834513922 -0.679164847581 -2.092500468443 12.000000000000 C 4.595491403922 0.882823242419 2.205504841557 12.000000000000 C 5.093993433922 1.209281292419 0.943797751557 12.000000000000 C 4.315780343922 2.052358322419 0.050860691557 12.000000000000 C 3.071358233922 2.535433302419 0.456459711557 12.000000000000 C 2.551869203922 2.195259252419 1.772152811557 12.000000000000 C 2.642516293922 0.343164122419 3.400514931557 12.000000000000 C 3.533908403922 -0.803823927581 3.454227931557 12.000000000000 C 4.740960473922 -0.470142847581 2.716362881557 12.000000000000 C 5.378500533922 -1.442674897581 1.945193821557 12.000000000000 C 5.897048573922 -1.102820847581 0.630699731557 12.000000000000 C 5.757138493922 0.195903242419 0.140236691557 12.000000000000 C 4.498445373922 1.559583292419 -1.304959408443 12.000000000000 C 3.429678293922 1.569535242419 -2.202371478443 12.000000000000 C 2.132893173922 2.071933222419 -1.780086438443 12.000000000000 C 1.958314143922 2.539992252419 -0.477609348443 12.000000000000 C 0.754645073922 2.200858182419 0.260283701557 12.000000000000 C 1.117695113922 1.991724182419 1.650912801557 12.000000000000 C 0.486343103922 0.993264082419 2.393418861557 12.000000000000 C 1.265087203922 0.151027052419 3.286409921557 12.000000000000 C 3.013307413922 -2.096999037581 3.391818931557 12.000000000000 C 1.578803323922 -2.297574107581 3.271545921557 12.000000000000 C 0.722582213922 -1.196839067581 3.220181921557 12.000000000000 C -0.392342866078 -1.188088107581 2.286859851557 12.000000000000 C -0.535932936078 0.164866982419 1.775375811557 12.000000000000 C -0.885007966078 0.371386982419 0.440598711557 12.000000000000 C -0.230773966078 1.412813082419 -0.331789338443 12.000000000000 C -0.051470926078 0.924186052419 -1.688671438443 12.000000000000 C 1.108855143922 1.243827122419 -2.396625488443 12.000000000000 C 5.388862463922 0.412158242419 -1.249265408443 12.000000000000 C 3.207216323922 0.432235152419 -3.080305538443 12.000000000000 C 3.298799293922 1.386209222419 2.628699871557 12.000000000000 Running in c1 symmetry. Rotational constants: A = 0.00103 B = 0.00079 C = 0.00065 [cm^-1] Rotational constants: A = 30.80697 B = 23.56301 C = 19.50933 [MHz] Nuclear repulsion = 20342.384348279530968 Charge = 0 Multiplicity = 1 Electrons = 646 Nalpha = 323 Nbeta = 323 ==> 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: JUN-CC-PVDZ Blend: JUN-CC-PVDZ Number of shells: 879 Number of basis function: 1927 Number of Cartesian functions: 2026 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-11 entry O line 258 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 12 entry N line 202 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 13-39, 69-128 entry C line 146 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 40-68 entry H line 70 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 1927 1927 0 0 0 0 ------------------------------------------------------- Total 1927 1927 323 323 323 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 24 Integrals threads: 24 Memory [MiB]: 11444 Algorithm: Disk Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (JUN-CC-PVDZ AUX) Blend: JUN-CC-PVDZ-JKFIT Number of shells: 2934 Number of basis function: 8488 Number of Cartesian functions: 9734 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 1.0462217212E-10. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 31 of 1927 possible MOs eliminated. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -4203.03940089484786 -4.20304e+03 0.00000e+00 @DF-RHF iter 1: -4187.55316846290953 1.54862e+01 9.24632e-04 DIIS @DF-RHF iter 2: -4188.86052524450952 -1.30736e+00 5.82869e-04 DIIS @DF-RHF iter 3: -4189.34333726060140 -4.82812e-01 1.58805e-04 DIIS @DF-RHF iter 4: -4189.39158641791983 -4.82492e-02 5.39857e-05 DIIS @DF-RHF iter 5: -4189.39767251848025 -6.08610e-03 1.31593e-05 DIIS @DF-RHF iter 6: -4189.39821327495156 -5.40756e-04 6.59789e-06 DIIS @DF-RHF iter 7: -4189.39836873328841 -1.55458e-04 3.29017e-06 DIIS @DF-RHF iter 8: -4189.39841361375784 -4.48805e-05 1.32884e-06 DIIS @DF-RHF iter 9: -4189.39842187725390 -8.26350e-06 4.84198e-07 DIIS @DF-RHF iter 10: -4189.39842333517936 -1.45793e-06 2.43149e-07 DIIS @DF-RHF iter 11: -4189.39842366237917 -3.27200e-07 1.11920e-07 DIIS @DF-RHF iter 12: -4189.39842375113312 -8.87539e-08 6.34286e-08 DIIS @DF-RHF iter 13: -4189.39842378678168 -3.56486e-08 3.07629e-08 DIIS @DF-RHF iter 14: -4189.39842379473430 -7.95262e-09 1.67948e-08 DIIS @DF-RHF iter 15: -4189.39842379925358 -4.51928e-09 1.01657e-08 DIIS @DF-RHF iter 16: -4189.39842379975744 -5.03860e-10 6.19596e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.620781 2A -20.614900 3A -20.608108 4A -20.598985 5A -20.598700 6A -20.596348 7A -20.595236 8A -20.590381 9A -20.578133 10A -20.564886 11A -20.563814 12A -15.562826 13A -11.376619 14A -11.371529 15A -11.360258 16A -11.358635 17A -11.344453 18A -11.342274 19A -11.339847 20A -11.335491 21A -11.333715 22A -11.313185 23A -11.311358 24A -11.308294 25A -11.303835 26A -11.303070 27A -11.303025 28A -11.302915 29A -11.302474 30A -11.301903 31A -11.301808 32A -11.301547 33A -11.301483 34A -11.301442 35A -11.301349 36A -11.301251 37A -11.301191 38A -11.301102 39A -11.300988 40A -11.300901 41A -11.300842 42A -11.300793 43A -11.300736 44A -11.300715 45A -11.300629 46A -11.300516 47A -11.300447 48A -11.300316 49A -11.300248 50A -11.300207 51A -11.300195 52A -11.300127 53A -11.300098 54A -11.300038 55A -11.299938 56A -11.299900 57A -11.299837 58A -11.299819 59A -11.299765 60A -11.299757 61A -11.299702 62A -11.299680 63A -11.299610 64A -11.299436 65A -11.299399 66A -11.299330 67A -11.299208 68A -11.299127 69A -11.299016 70A -11.298937 71A -11.298900 72A -11.298890 73A -11.298777 74A -11.298659 75A -11.298636 76A -11.298610 77A -11.298470 78A -11.298426 79A -11.298362 80A -11.298282 81A -11.298110 82A -11.298055 83A -11.297845 84A -11.297348 85A -11.291586 86A -11.286359 87A -11.286245 88A -11.282253 89A -11.281016 90A -11.280827 91A -11.279425 92A -11.274986 93A -11.274237 94A -11.270455 95A -11.267525 96A -11.256884 97A -11.255100 98A -11.255031 99A -11.250985 100A -1.457275 101A -1.439742 102A -1.433013 103A -1.426825 104A -1.420147 105A -1.408089 106A -1.397299 107A -1.395465 108A -1.393823 109A -1.379964 110A -1.375217 111A -1.305084 112A -1.280668 113A -1.280164 114A -1.279959 115A -1.232820 116A -1.232564 117A -1.232558 118A -1.232154 119A -1.232121 120A -1.205367 121A -1.199959 122A -1.181303 123A -1.181054 124A -1.180957 125A -1.178601 126A -1.143421 127A -1.143154 128A -1.142772 129A -1.142519 130A -1.142048 131A -1.090271 132A -1.087534 133A -1.077021 134A -1.077004 135A -1.076922 136A -1.076869 137A -1.076840 138A -1.074699 139A -1.058561 140A -1.058498 141A -1.058455 142A -1.058351 143A -1.052854 144A -1.050671 145A -1.044720 146A -1.022568 147A -1.005311 148A -0.990368 149A -0.990058 150A -0.989837 151A -0.989810 152A -0.989748 153A -0.973705 154A -0.960344 155A -0.960192 156A -0.960106 157A -0.957080 158A -0.938307 159A -0.926273 160A -0.900989 161A -0.900934 162A -0.900637 163A -0.897131 164A -0.886791 165A -0.877851 166A -0.862969 167A -0.862714 168A -0.862639 169A -0.861089 170A -0.860845 171A -0.860773 172A -0.860541 173A -0.860429 174A -0.857252 175A -0.843123 176A -0.833072 177A -0.809098 178A -0.799959 179A -0.794295 180A -0.788385 181A -0.774837 182A -0.771011 183A -0.764406 184A -0.764255 185A -0.764180 186A -0.764067 187A -0.748124 188A -0.743498 189A -0.743460 190A -0.743338 191A -0.743286 192A -0.743239 193A -0.737191 194A -0.734011 195A -0.728213 196A -0.719270 197A -0.715430 198A -0.713522 199A -0.713422 200A -0.713202 201A -0.707567 202A -0.703342 203A -0.692917 204A -0.691094 205A -0.680557 206A -0.677694 207A -0.677458 208A -0.677183 209A -0.673755 210A -0.669975 211A -0.666093 212A -0.663492 213A -0.655968 214A -0.654813 215A -0.649373 216A -0.648998 217A -0.648793 218A -0.648703 219A -0.648406 220A -0.646938 221A -0.645262 222A -0.640004 223A -0.638149 224A -0.629225 225A -0.628302 226A -0.626798 227A -0.626498 228A -0.626418 229A -0.626192 230A -0.626161 231A -0.625867 232A -0.623940 233A -0.622735 234A -0.620730 235A -0.616918 236A -0.611298 237A -0.611230 238A -0.611170 239A -0.611142 240A -0.608143 241A -0.606184 242A -0.603589 243A -0.596051 244A -0.595913 245A -0.595840 246A -0.593111 247A -0.589563 248A -0.584545 249A -0.580541 250A -0.576846 251A -0.575060 252A -0.574635 253A -0.574518 254A -0.574270 255A -0.574232 256A -0.567390 257A -0.566474 258A -0.564799 259A -0.564683 260A -0.564156 261A -0.563254 262A -0.561697 263A -0.557307 264A -0.554502 265A -0.550326 266A -0.546600 267A -0.543218 268A -0.542839 269A -0.540573 270A -0.537897 271A -0.537530 272A -0.531510 273A -0.525453 274A -0.523523 275A -0.517744 276A -0.517662 277A -0.517257 278A -0.517168 279A -0.517089 280A -0.505379 281A -0.504695 282A -0.504607 283A -0.504424 284A -0.504356 285A -0.504138 286A -0.497745 287A -0.495480 288A -0.489954 289A -0.485313 290A -0.482709 291A -0.482147 292A -0.479389 293A -0.474012 294A -0.471025 295A -0.469387 296A -0.465040 297A -0.464027 298A -0.462848 299A -0.461531 300A -0.459190 301A -0.442048 302A -0.440854 303A -0.439956 304A -0.419291 305A -0.405051 306A -0.384666 307A -0.367594 308A -0.367005 309A -0.366857 310A -0.363635 311A -0.360166 312A -0.357877 313A -0.357396 314A -0.356749 315A -0.355629 316A -0.351637 317A -0.329188 318A -0.321489 319A -0.292999 320A -0.291842 321A -0.291686 322A -0.291126 323A -0.289482 Virtual: 324A -0.035315 325A -0.034723 326A -0.034360 327A 0.017942 328A 0.028865 329A 0.029650 330A 0.034192 331A 0.038136 332A 0.044600 333A 0.046312 334A 0.048242 335A 0.052564 336A 0.056921 337A 0.059839 338A 0.060549 339A 0.062759 340A 0.066574 341A 0.067980 342A 0.068916 343A 0.069623 344A 0.070666 345A 0.071234 346A 0.072072 347A 0.073120 348A 0.074378 349A 0.075714 350A 0.076149 351A 0.077033 352A 0.078228 353A 0.078987 354A 0.080586 355A 0.081793 356A 0.084628 357A 0.086129 358A 0.086533 359A 0.088156 360A 0.090505 361A 0.092126 362A 0.092164 363A 0.093190 364A 0.098422 365A 0.101004 366A 0.103217 367A 0.104792 368A 0.105469 369A 0.106047 370A 0.108243 371A 0.109146 372A 0.110991 373A 0.112231 374A 0.114427 375A 0.117233 376A 0.118396 377A 0.120034 378A 0.121933 379A 0.125274 380A 0.125877 381A 0.127942 382A 0.131292 383A 0.131919 384A 0.132067 385A 0.134329 386A 0.136208 387A 0.137693 388A 0.138500 389A 0.141220 390A 0.144187 391A 0.145083 392A 0.146256 393A 0.149354 394A 0.150049 395A 0.150905 396A 0.155052 397A 0.156636 398A 0.157848 399A 0.158463 400A 0.159806 401A 0.160204 402A 0.162347 403A 0.164392 404A 0.165055 405A 0.165360 406A 0.165999 407A 0.166406 408A 0.167758 409A 0.169070 410A 0.169931 411A 0.170415 412A 0.171623 413A 0.172169 414A 0.173741 415A 0.176353 416A 0.177743 417A 0.180228 418A 0.181183 419A 0.183474 420A 0.185264 421A 0.186359 422A 0.189351 423A 0.190991 424A 0.192038 425A 0.192873 426A 0.193579 427A 0.195534 428A 0.195910 429A 0.198740 430A 0.199162 431A 0.201093 432A 0.202078 433A 0.203432 434A 0.204820 435A 0.205352 436A 0.206846 437A 0.208183 438A 0.209082 439A 0.209926 440A 0.211226 441A 0.211656 442A 0.212852 443A 0.213848 444A 0.217401 445A 0.218093 446A 0.218259 447A 0.220874 448A 0.221451 449A 0.221730 450A 0.223458 451A 0.224672 452A 0.225020 453A 0.227091 454A 0.227945 455A 0.229147 456A 0.229324 457A 0.232397 458A 0.232680 459A 0.233891 460A 0.234666 461A 0.237384 462A 0.237495 463A 0.237933 464A 0.238495 465A 0.239765 466A 0.240197 467A 0.240796 468A 0.242438 469A 0.242648 470A 0.243352 471A 0.246002 472A 0.246498 473A 0.247293 474A 0.250127 475A 0.250642 476A 0.252822 477A 0.255094 478A 0.255643 479A 0.257257 480A 0.258380 481A 0.260202 482A 0.261082 483A 0.261605 484A 0.262114 485A 0.263632 486A 0.264826 487A 0.265844 488A 0.266311 489A 0.267078 490A 0.269208 491A 0.269742 492A 0.270435 493A 0.271592 494A 0.272916 495A 0.273596 496A 0.274233 497A 0.275161 498A 0.275559 499A 0.276397 500A 0.276906 501A 0.277389 502A 0.278314 503A 0.279174 504A 0.280032 505A 0.280270 506A 0.280402 507A 0.281856 508A 0.283350 509A 0.284358 510A 0.284474 511A 0.285988 512A 0.287013 513A 0.287796 514A 0.288893 515A 0.291285 516A 0.292653 517A 0.293099 518A 0.293812 519A 0.294230 520A 0.295360 521A 0.296468 522A 0.298099 523A 0.298510 524A 0.301067 525A 0.301736 526A 0.303984 527A 0.304496 528A 0.305545 529A 0.306227 530A 0.307169 531A 0.308729 532A 0.308993 533A 0.310933 534A 0.311925 535A 0.313988 536A 0.314737 537A 0.315542 538A 0.317318 539A 0.318008 540A 0.318661 541A 0.319901 542A 0.319975 543A 0.321245 544A 0.322249 545A 0.323571 546A 0.324188 547A 0.325811 548A 0.326259 549A 0.327591 550A 0.329091 551A 0.329992 552A 0.330416 553A 0.331270 554A 0.331783 555A 0.332937 556A 0.334289 557A 0.334968 558A 0.335897 559A 0.337111 560A 0.337928 561A 0.338338 562A 0.339934 563A 0.340709 564A 0.341167 565A 0.341721 566A 0.342501 567A 0.343271 568A 0.344429 569A 0.345899 570A 0.346404 571A 0.347565 572A 0.348525 573A 0.348890 574A 0.350210 575A 0.351168 576A 0.351870 577A 0.352135 578A 0.352714 579A 0.354003 580A 0.355082 581A 0.355093 582A 0.356589 583A 0.357766 584A 0.358430 585A 0.358588 586A 0.359837 587A 0.360202 588A 0.361960 589A 0.362311 590A 0.362970 591A 0.364522 592A 0.365129 593A 0.366267 594A 0.367471 595A 0.368268 596A 0.368868 597A 0.369375 598A 0.370698 599A 0.371291 600A 0.371833 601A 0.372406 602A 0.374678 603A 0.375200 604A 0.376378 605A 0.376739 606A 0.378644 607A 0.379089 608A 0.380972 609A 0.382475 610A 0.382565 611A 0.382913 612A 0.384261 613A 0.386295 614A 0.387097 615A 0.388559 616A 0.389297 617A 0.390320 618A 0.390604 619A 0.391861 620A 0.392906 621A 0.393189 622A 0.393612 623A 0.395123 624A 0.396025 625A 0.398422 626A 0.399046 627A 0.399564 628A 0.400039 629A 0.400341 630A 0.402255 631A 0.403367 632A 0.403608 633A 0.405619 634A 0.406786 635A 0.407052 636A 0.408047 637A 0.409097 638A 0.410106 639A 0.411268 640A 0.412154 641A 0.413242 642A 0.414379 643A 0.415365 644A 0.417043 645A 0.417778 646A 0.418365 647A 0.419483 648A 0.419620 649A 0.421603 650A 0.422031 651A 0.424112 652A 0.425926 653A 0.427171 654A 0.427690 655A 0.428140 656A 0.428841 657A 0.429586 658A 0.430778 659A 0.432312 660A 0.433484 661A 0.434269 662A 0.434652 663A 0.435444 664A 0.436548 665A 0.438398 666A 0.439930 667A 0.440601 668A 0.441612 669A 0.442520 670A 0.442590 671A 0.444075 672A 0.445648 673A 0.447523 674A 0.449325 675A 0.450194 676A 0.450657 677A 0.450887 678A 0.451969 679A 0.452648 680A 0.454686 681A 0.455212 682A 0.456063 683A 0.456609 684A 0.458838 685A 0.459187 686A 0.459983 687A 0.461232 688A 0.462151 689A 0.462888 690A 0.464058 691A 0.464772 692A 0.466481 693A 0.467027 694A 0.468516 695A 0.469015 696A 0.469873 697A 0.470713 698A 0.471640 699A 0.472971 700A 0.473737 701A 0.474808 702A 0.475994 703A 0.477523 704A 0.478726 705A 0.481235 706A 0.481794 707A 0.481969 708A 0.483062 709A 0.483215 710A 0.485438 711A 0.485683 712A 0.486555 713A 0.487154 714A 0.488613 715A 0.488725 716A 0.490561 717A 0.491674 718A 0.492383 719A 0.493671 720A 0.494478 721A 0.494643 722A 0.497426 723A 0.497544 724A 0.499822 725A 0.501781 726A 0.503536 727A 0.504179 728A 0.505450 729A 0.507578 730A 0.509249 731A 0.509476 732A 0.510835 733A 0.511972 734A 0.512584 735A 0.515210 736A 0.516650 737A 0.517511 738A 0.519223 739A 0.520934 740A 0.522943 741A 0.523173 742A 0.524068 743A 0.526851 744A 0.527723 745A 0.529252 746A 0.531609 747A 0.532967 748A 0.534522 749A 0.536795 750A 0.538445 751A 0.538910 752A 0.539194 753A 0.540335 754A 0.542452 755A 0.543601 756A 0.545235 757A 0.547390 758A 0.548871 759A 0.550222 760A 0.551982 761A 0.552523 762A 0.553803 763A 0.555140 764A 0.557866 765A 0.559957 766A 0.561756 767A 0.564542 768A 0.565923 769A 0.567342 770A 0.570618 771A 0.572880 772A 0.574534 773A 0.575552 774A 0.577871 775A 0.578578 776A 0.580620 777A 0.582466 778A 0.583534 779A 0.585246 780A 0.588372 781A 0.588556 782A 0.590984 783A 0.592773 784A 0.593725 785A 0.595299 786A 0.596344 787A 0.596985 788A 0.597816 789A 0.599005 790A 0.599720 791A 0.601277 792A 0.603737 793A 0.605065 794A 0.606822 795A 0.607506 796A 0.609537 797A 0.610219 798A 0.611651 799A 0.614847 800A 0.618210 801A 0.619120 802A 0.623554 803A 0.623850 804A 0.627039 805A 0.628077 806A 0.629072 807A 0.630998 808A 0.633385 809A 0.634526 810A 0.636924 811A 0.639830 812A 0.643377 813A 0.647022 814A 0.651867 815A 0.652596 816A 0.659314 817A 0.660960 818A 0.663588 819A 0.665456 820A 0.666770 821A 0.669841 822A 0.670632 823A 0.671998 824A 0.673300 825A 0.675140 826A 0.678558 827A 0.681855 828A 0.683211 829A 0.688325 830A 0.693045 831A 0.694230 832A 0.696336 833A 0.697844 834A 0.700091 835A 0.702178 836A 0.703304 837A 0.704443 838A 0.706150 839A 0.706851 840A 0.708284 841A 0.709171 842A 0.711304 843A 0.715097 844A 0.715808 845A 0.721925 846A 0.722966 847A 0.724228 848A 0.727199 849A 0.727245 850A 0.731062 851A 0.736246 852A 0.741685 853A 0.744601 854A 0.748918 855A 0.749942 856A 0.751268 857A 0.752909 858A 0.754516 859A 0.755424 860A 0.756662 861A 0.760478 862A 0.765172 863A 0.771381 864A 0.784038 865A 0.789956 866A 0.801437 867A 0.802501 868A 0.802920 869A 0.803532 870A 0.803728 871A 0.821600 872A 0.823967 873A 0.824231 874A 0.824790 875A 0.825143 876A 0.829911 877A 0.835356 878A 0.838738 879A 0.840267 880A 0.848868 881A 0.854696 882A 0.858477 883A 0.860862 884A 0.863231 885A 0.866945 886A 0.867265 887A 0.869185 888A 0.871602 889A 0.875613 890A 0.878837 891A 0.880175 892A 0.881446 893A 0.883039 894A 0.884356 895A 0.885321 896A 0.887195 897A 0.889956 898A 0.891474 899A 0.892302 900A 0.894437 901A 0.895682 902A 0.899279 903A 0.902263 904A 0.903980 905A 0.905809 906A 0.908056 907A 0.910275 908A 0.911284 909A 0.912211 910A 0.914507 911A 0.917360 912A 0.919588 913A 0.921155 914A 0.923098 915A 0.924135 916A 0.925668 917A 0.925875 918A 0.926756 919A 0.928185 920A 0.928505 921A 0.929203 922A 0.930136 923A 0.931747 924A 0.933757 925A 0.935069 926A 0.935493 927A 0.937284 928A 0.938388 929A 0.939175 930A 0.940434 931A 0.941980 932A 0.944380 933A 0.945528 934A 0.947142 935A 0.948576 936A 0.949814 937A 0.952403 938A 0.952744 939A 0.953705 940A 0.956160 941A 0.957088 942A 0.958619 943A 0.959448 944A 0.960910 945A 0.961368 946A 0.963252 947A 0.963410 948A 0.964987 949A 0.965435 950A 0.967555 951A 0.968214 952A 0.968655 953A 0.970181 954A 0.971201 955A 0.971667 956A 0.973910 957A 0.975069 958A 0.976236 959A 0.978624 960A 0.980527 961A 0.981283 962A 0.984384 963A 0.984685 964A 0.986027 965A 0.986884 966A 0.988841 967A 0.989506 968A 0.990264 969A 0.991602 970A 0.992227 971A 0.992454 972A 0.994527 973A 0.995455 974A 0.996236 975A 0.997109 976A 0.999611 977A 1.000221 978A 1.001106 979A 1.001789 980A 1.004242 981A 1.005094 982A 1.005489 983A 1.006957 984A 1.008067 985A 1.009703 986A 1.012003 987A 1.014947 988A 1.015085 989A 1.017773 990A 1.018125 991A 1.018558 992A 1.020548 993A 1.021818 994A 1.022236 995A 1.023679 996A 1.024776 997A 1.025390 998A 1.027435 999A 1.028078 1000A 1.028696 1001A 1.030514 1002A 1.032806 1003A 1.033391 1004A 1.034349 1005A 1.036318 1006A 1.037975 1007A 1.038862 1008A 1.040852 1009A 1.041107 1010A 1.043714 1011A 1.044783 1012A 1.045355 1013A 1.047501 1014A 1.050266 1015A 1.051087 1016A 1.051910 1017A 1.054430 1018A 1.056012 1019A 1.057838 1020A 1.059805 1021A 1.061231 1022A 1.063138 1023A 1.064027 1024A 1.064257 1025A 1.065513 1026A 1.071059 1027A 1.073896 1028A 1.075433 1029A 1.076868 1030A 1.078376 1031A 1.080272 1032A 1.082621 1033A 1.084886 1034A 1.085723 1035A 1.087180 1036A 1.089111 1037A 1.090925 1038A 1.092693 1039A 1.093436 1040A 1.095944 1041A 1.097752 1042A 1.099851 1043A 1.100328 1044A 1.103838 1045A 1.104100 1046A 1.106472 1047A 1.108556 1048A 1.110986 1049A 1.114375 1050A 1.115428 1051A 1.116961 1052A 1.117255 1053A 1.119048 1054A 1.120951 1055A 1.125514 1056A 1.126612 1057A 1.127369 1058A 1.128746 1059A 1.131059 1060A 1.131641 1061A 1.133208 1062A 1.137024 1063A 1.137908 1064A 1.139582 1065A 1.140433 1066A 1.142088 1067A 1.144543 1068A 1.145166 1069A 1.146910 1070A 1.147337 1071A 1.148647 1072A 1.149462 1073A 1.152080 1074A 1.153616 1075A 1.154705 1076A 1.155880 1077A 1.157912 1078A 1.162003 1079A 1.163150 1080A 1.164091 1081A 1.166508 1082A 1.168249 1083A 1.169427 1084A 1.170881 1085A 1.171576 1086A 1.173667 1087A 1.176613 1088A 1.179930 1089A 1.181474 1090A 1.184158 1091A 1.186531 1092A 1.187918 1093A 1.189566 1094A 1.191913 1095A 1.192385 1096A 1.193480 1097A 1.196357 1098A 1.199884 1099A 1.201680 1100A 1.202311 1101A 1.206187 1102A 1.207659 1103A 1.209718 1104A 1.211636 1105A 1.213343 1106A 1.214534 1107A 1.219104 1108A 1.222070 1109A 1.223475 1110A 1.224750 1111A 1.226257 1112A 1.227811 1113A 1.231407 1114A 1.232515 1115A 1.233597 1116A 1.236032 1117A 1.239785 1118A 1.241531 1119A 1.244378 1120A 1.245319 1121A 1.247555 1122A 1.249412 1123A 1.251130 1124A 1.251503 1125A 1.253578 1126A 1.254912 1127A 1.258175 1128A 1.260143 1129A 1.262612 1130A 1.263993 1131A 1.265766 1132A 1.267629 1133A 1.268878 1134A 1.270951 1135A 1.274539 1136A 1.277538 1137A 1.278308 1138A 1.280562 1139A 1.281777 1140A 1.283870 1141A 1.284790 1142A 1.285564 1143A 1.287409 1144A 1.288110 1145A 1.291062 1146A 1.292030 1147A 1.294752 1148A 1.296390 1149A 1.298618 1150A 1.299291 1151A 1.302158 1152A 1.304547 1153A 1.307296 1154A 1.308428 1155A 1.311347 1156A 1.314064 1157A 1.318102 1158A 1.319252 1159A 1.321011 1160A 1.322939 1161A 1.328197 1162A 1.331436 1163A 1.332355 1164A 1.333505 1165A 1.336159 1166A 1.337252 1167A 1.341596 1168A 1.341806 1169A 1.344135 1170A 1.345533 1171A 1.349222 1172A 1.349656 1173A 1.351860 1174A 1.353741 1175A 1.355337 1176A 1.357088 1177A 1.360273 1178A 1.361122 1179A 1.364023 1180A 1.365355 1181A 1.366580 1182A 1.367455 1183A 1.368589 1184A 1.370699 1185A 1.372284 1186A 1.375397 1187A 1.376016 1188A 1.378483 1189A 1.380081 1190A 1.382017 1191A 1.384178 1192A 1.385893 1193A 1.386841 1194A 1.388599 1195A 1.392606 1196A 1.393687 1197A 1.397129 1198A 1.398532 1199A 1.400256 1200A 1.401237 1201A 1.404789 1202A 1.407181 1203A 1.409305 1204A 1.410684 1205A 1.414109 1206A 1.414584 1207A 1.417436 1208A 1.422033 1209A 1.424341 1210A 1.426795 1211A 1.428200 1212A 1.433830 1213A 1.434624 1214A 1.439802 1215A 1.442517 1216A 1.444775 1217A 1.445527 1218A 1.448788 1219A 1.451127 1220A 1.454329 1221A 1.455020 1222A 1.457723 1223A 1.459796 1224A 1.463657 1225A 1.466182 1226A 1.468475 1227A 1.471315 1228A 1.474522 1229A 1.475453 1230A 1.477660 1231A 1.479130 1232A 1.483071 1233A 1.484726 1234A 1.486579 1235A 1.489859 1236A 1.490902 1237A 1.492450 1238A 1.494938 1239A 1.496986 1240A 1.497331 1241A 1.499483 1242A 1.500630 1243A 1.500813 1244A 1.503257 1245A 1.504689 1246A 1.507442 1247A 1.510853 1248A 1.512775 1249A 1.515119 1250A 1.519533 1251A 1.522130 1252A 1.524615 1253A 1.527831 1254A 1.530700 1255A 1.534637 1256A 1.536942 1257A 1.541320 1258A 1.544864 1259A 1.545355 1260A 1.549731 1261A 1.552800 1262A 1.554007 1263A 1.557047 1264A 1.558986 1265A 1.562447 1266A 1.565347 1267A 1.566554 1268A 1.568708 1269A 1.570453 1270A 1.572686 1271A 1.575450 1272A 1.579820 1273A 1.581801 1274A 1.583322 1275A 1.585072 1276A 1.586086 1277A 1.587298 1278A 1.591397 1279A 1.591673 1280A 1.595142 1281A 1.596360 1282A 1.598492 1283A 1.600012 1284A 1.603959 1285A 1.606008 1286A 1.607494 1287A 1.608489 1288A 1.608982 1289A 1.613793 1290A 1.615740 1291A 1.616222 1292A 1.618500 1293A 1.620814 1294A 1.622286 1295A 1.624287 1296A 1.624793 1297A 1.626382 1298A 1.627092 1299A 1.629171 1300A 1.630769 1301A 1.633976 1302A 1.638164 1303A 1.639221 1304A 1.643426 1305A 1.648336 1306A 1.649981 1307A 1.650096 1308A 1.654979 1309A 1.656699 1310A 1.658325 1311A 1.662920 1312A 1.664105 1313A 1.666803 1314A 1.668804 1315A 1.672475 1316A 1.678361 1317A 1.681698 1318A 1.686292 1319A 1.689264 1320A 1.691339 1321A 1.693496 1322A 1.695724 1323A 1.700031 1324A 1.701192 1325A 1.704700 1326A 1.711927 1327A 1.715613 1328A 1.719673 1329A 1.722422 1330A 1.727195 1331A 1.728131 1332A 1.730216 1333A 1.736122 1334A 1.737703 1335A 1.739414 1336A 1.742995 1337A 1.747956 1338A 1.750350 1339A 1.753237 1340A 1.754604 1341A 1.758479 1342A 1.763289 1343A 1.766551 1344A 1.769271 1345A 1.772369 1346A 1.774830 1347A 1.778371 1348A 1.782522 1349A 1.784332 1350A 1.786039 1351A 1.789184 1352A 1.791149 1353A 1.795445 1354A 1.796425 1355A 1.802812 1356A 1.804211 1357A 1.807585 1358A 1.811235 1359A 1.813239 1360A 1.816698 1361A 1.818113 1362A 1.822395 1363A 1.822728 1364A 1.828167 1365A 1.828783 1366A 1.831842 1367A 1.832843 1368A 1.834091 1369A 1.838320 1370A 1.839399 1371A 1.842237 1372A 1.844168 1373A 1.844780 1374A 1.848264 1375A 1.849608 1376A 1.850502 1377A 1.855152 1378A 1.856166 1379A 1.858483 1380A 1.861643 1381A 1.862890 1382A 1.864964 1383A 1.866498 1384A 1.871262 1385A 1.873113 1386A 1.874415 1387A 1.877126 1388A 1.880324 1389A 1.881429 1390A 1.886181 1391A 1.889927 1392A 1.892144 1393A 1.894722 1394A 1.895903 1395A 1.900676 1396A 1.902540 1397A 1.904622 1398A 1.908533 1399A 1.909628 1400A 1.912483 1401A 1.915435 1402A 1.918282 1403A 1.919836 1404A 1.923352 1405A 1.923609 1406A 1.925206 1407A 1.926656 1408A 1.928840 1409A 1.930978 1410A 1.932332 1411A 1.934963 1412A 1.937130 1413A 1.940248 1414A 1.941077 1415A 1.944570 1416A 1.946718 1417A 1.948591 1418A 1.952222 1419A 1.953323 1420A 1.957361 1421A 1.959536 1422A 1.960630 1423A 1.966508 1424A 1.966837 1425A 1.968753 1426A 1.969377 1427A 1.970606 1428A 1.974793 1429A 1.975335 1430A 1.977301 1431A 1.980190 1432A 1.980417 1433A 1.984666 1434A 1.987645 1435A 1.993651 1436A 1.994783 1437A 1.995043 1438A 1.999638 1439A 2.004661 1440A 2.008094 1441A 2.008773 1442A 2.009528 1443A 2.011157 1444A 2.012991 1445A 2.015449 1446A 2.016798 1447A 2.017737 1448A 2.018978 1449A 2.020125 1450A 2.021134 1451A 2.022721 1452A 2.023049 1453A 2.024457 1454A 2.028238 1455A 2.028893 1456A 2.029750 1457A 2.030789 1458A 2.032683 1459A 2.035013 1460A 2.035519 1461A 2.037385 1462A 2.038836 1463A 2.041508 1464A 2.042421 1465A 2.043290 1466A 2.044519 1467A 2.045539 1468A 2.048086 1469A 2.049529 1470A 2.052442 1471A 2.054033 1472A 2.056108 1473A 2.057799 1474A 2.059053 1475A 2.061348 1476A 2.062032 1477A 2.064633 1478A 2.068229 1479A 2.070822 1480A 2.072523 1481A 2.073588 1482A 2.074526 1483A 2.077891 1484A 2.080170 1485A 2.081626 1486A 2.081782 1487A 2.084754 1488A 2.088611 1489A 2.090273 1490A 2.093251 1491A 2.094553 1492A 2.097634 1493A 2.099650 1494A 2.101722 1495A 2.103633 1496A 2.107170 1497A 2.109648 1498A 2.113607 1499A 2.115687 1500A 2.118251 1501A 2.123242 1502A 2.127157 1503A 2.129632 1504A 2.133567 1505A 2.134609 1506A 2.135630 1507A 2.141402 1508A 2.144699 1509A 2.146764 1510A 2.148629 1511A 2.149462 1512A 2.151450 1513A 2.152475 1514A 2.153223 1515A 2.154453 1516A 2.155857 1517A 2.157615 1518A 2.160181 1519A 2.162432 1520A 2.163103 1521A 2.164922 1522A 2.166767 1523A 2.167012 1524A 2.168938 1525A 2.171659 1526A 2.171932 1527A 2.173663 1528A 2.174611 1529A 2.177008 1530A 2.178893 1531A 2.180486 1532A 2.181474 1533A 2.182372 1534A 2.182853 1535A 2.184857 1536A 2.188097 1537A 2.188392 1538A 2.189787 1539A 2.190786 1540A 2.194744 1541A 2.196429 1542A 2.198903 1543A 2.200435 1544A 2.201206 1545A 2.204117 1546A 2.206199 1547A 2.206474 1548A 2.209200 1549A 2.209714 1550A 2.216770 1551A 2.219027 1552A 2.220020 1553A 2.221457 1554A 2.223920 1555A 2.225184 1556A 2.227848 1557A 2.232787 1558A 2.236294 1559A 2.237362 1560A 2.240245 1561A 2.243134 1562A 2.244192 1563A 2.249342 1564A 2.250661 1565A 2.252035 1566A 2.256311 1567A 2.259671 1568A 2.261317 1569A 2.263491 1570A 2.265174 1571A 2.266895 1572A 2.268466 1573A 2.271934 1574A 2.275488 1575A 2.277690 1576A 2.279117 1577A 2.281727 1578A 2.284888 1579A 2.289454 1580A 2.290545 1581A 2.293344 1582A 2.295190 1583A 2.298648 1584A 2.299571 1585A 2.300988 1586A 2.304776 1587A 2.308310 1588A 2.309847 1589A 2.315054 1590A 2.319403 1591A 2.320306 1592A 2.323511 1593A 2.325782 1594A 2.326907 1595A 2.331820 1596A 2.334929 1597A 2.337562 1598A 2.339905 1599A 2.342720 1600A 2.348043 1601A 2.351360 1602A 2.356653 1603A 2.358810 1604A 2.360570 1605A 2.361021 1606A 2.369109 1607A 2.370600 1608A 2.372519 1609A 2.375770 1610A 2.377357 1611A 2.378320 1612A 2.384260 1613A 2.385967 1614A 2.390560 1615A 2.393782 1616A 2.397420 1617A 2.399767 1618A 2.401045 1619A 2.408109 1620A 2.411079 1621A 2.412429 1622A 2.415860 1623A 2.417145 1624A 2.422017 1625A 2.426081 1626A 2.430217 1627A 2.430968 1628A 2.434507 1629A 2.441194 1630A 2.443926 1631A 2.446143 1632A 2.448965 1633A 2.451327 1634A 2.456350 1635A 2.457610 1636A 2.460153 1637A 2.462856 1638A 2.465091 1639A 2.466258 1640A 2.466938 1641A 2.471011 1642A 2.472327 1643A 2.474766 1644A 2.478238 1645A 2.479291 1646A 2.486259 1647A 2.488314 1648A 2.489434 1649A 2.491300 1650A 2.495647 1651A 2.497424 1652A 2.498101 1653A 2.500395 1654A 2.502623 1655A 2.504793 1656A 2.508319 1657A 2.512802 1658A 2.516411 1659A 2.518134 1660A 2.522378 1661A 2.524540 1662A 2.529576 1663A 2.534408 1664A 2.535864 1665A 2.537551 1666A 2.543002 1667A 2.544800 1668A 2.546319 1669A 2.548901 1670A 2.554067 1671A 2.560898 1672A 2.567451 1673A 2.569062 1674A 2.571167 1675A 2.575079 1676A 2.582677 1677A 2.586792 1678A 2.591462 1679A 2.592513 1680A 2.594528 1681A 2.598187 1682A 2.600000 1683A 2.601858 1684A 2.606342 1685A 2.606656 1686A 2.608458 1687A 2.611281 1688A 2.616442 1689A 2.618019 1690A 2.620041 1691A 2.621382 1692A 2.629159 1693A 2.632799 1694A 2.636246 1695A 2.644164 1696A 2.648649 1697A 2.648798 1698A 2.655631 1699A 2.657678 1700A 2.664137 1701A 2.668470 1702A 2.673087 1703A 2.674099 1704A 2.676145 1705A 2.679911 1706A 2.680701 1707A 2.682478 1708A 2.684581 1709A 2.686776 1710A 2.687603 1711A 2.688996 1712A 2.690935 1713A 2.694911 1714A 2.696234 1715A 2.702144 1716A 2.703148 1717A 2.713798 1718A 2.723603 1719A 2.726034 1720A 2.731290 1721A 2.740862 1722A 2.744948 1723A 2.748163 1724A 2.752595 1725A 2.757560 1726A 2.761852 1727A 2.765716 1728A 2.770530 1729A 2.771239 1730A 2.781078 1731A 2.789085 1732A 2.793386 1733A 2.798469 1734A 2.803941 1735A 2.805783 1736A 2.811416 1737A 2.814124 1738A 2.817272 1739A 2.822506 1740A 2.827077 1741A 2.829283 1742A 2.835577 1743A 2.837211 1744A 2.842882 1745A 2.846840 1746A 2.848069 1747A 2.851805 1748A 2.859408 1749A 2.862603 1750A 2.864573 1751A 2.867010 1752A 2.870177 1753A 2.871032 1754A 2.874052 1755A 2.875597 1756A 2.881175 1757A 2.887941 1758A 2.895700 1759A 2.897368 1760A 2.899455 1761A 2.906165 1762A 2.908070 1763A 2.911101 1764A 2.912411 1765A 2.914964 1766A 2.917685 1767A 2.920291 1768A 2.931424 1769A 2.932931 1770A 2.937972 1771A 2.948691 1772A 2.951477 1773A 2.960657 1774A 2.962247 1775A 2.965402 1776A 2.969385 1777A 2.974209 1778A 2.975489 1779A 2.978039 1780A 2.979625 1781A 2.983995 1782A 2.986118 1783A 2.990812 1784A 3.002599 1785A 3.006642 1786A 3.015896 1787A 3.018250 1788A 3.040970 1789A 3.044761 1790A 3.047455 1791A 3.058497 1792A 3.064620 1793A 3.067593 1794A 3.082725 1795A 3.088707 1796A 3.097890 1797A 3.101014 1798A 3.105184 1799A 3.111279 1800A 3.113953 1801A 3.118385 1802A 3.122583 1803A 3.130072 1804A 3.131410 1805A 3.136393 1806A 3.140303 1807A 3.142463 1808A 3.146241 1809A 3.150408 1810A 3.151998 1811A 3.153327 1812A 3.158282 1813A 3.162893 1814A 3.173732 1815A 3.181258 1816A 3.192436 1817A 3.204462 1818A 3.217258 1819A 3.253897 1820A 3.258225 1821A 3.280243 1822A 3.281857 1823A 3.283589 1824A 3.284224 1825A 3.285957 1826A 3.295485 1827A 3.300888 1828A 3.305364 1829A 3.306604 1830A 3.312008 1831A 3.314785 1832A 3.320247 1833A 3.327647 1834A 3.330902 1835A 3.338590 1836A 3.341299 1837A 3.348658 1838A 3.357713 1839A 3.358566 1840A 3.364020 1841A 3.375264 1842A 3.379487 1843A 3.393656 1844A 3.411753 1845A 3.422672 1846A 3.432316 1847A 3.440435 1848A 3.447579 1849A 3.476229 1850A 3.485822 1851A 3.492789 1852A 3.504616 1853A 3.509575 1854A 3.510190 1855A 3.510270 1856A 3.511543 1857A 3.515055 1858A 3.526141 1859A 3.561695 1860A 3.562967 1861A 3.587137 1862A 3.601512 1863A 3.616987 1864A 3.669600 1865A 3.675505 1866A 3.709143 1867A 3.718001 1868A 3.732228 1869A 3.742883 1870A 3.754908 1871A 3.762513 1872A 3.770114 1873A 3.784625 1874A 3.802644 1875A 3.806037 1876A 3.831718 1877A 3.838126 1878A 3.843135 1879A 3.864542 1880A 3.877772 1881A 3.892877 1882A 3.897152 1883A 3.917436 1884A 3.929452 1885A 4.031074 1886A 4.061166 1887A 4.096708 1888A 4.135431 1889A 4.138383 1890A 4.175292 1891A 4.187896 1892A 4.223350 1893A 4.235521 1894A 4.270645 1895A 4.277790 1896A 4.335474 Final Occupation by Irrep: A DOCC [ 323 ] @DF-RHF Final Energy: -4189.39842379975744 => Energetics <= Nuclear Repulsion Energy = 20342.3843482795309683 One-Electron Energy = -46276.4523225788434502 Two-Electron Energy = 21744.6695504995550436 Total Energy = -4189.3984237997574382 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: -98.5472 Y: -4.7158 Z: -20.0649 Electronic Dipole Moment: [e a0] X: 98.5594 Y: 2.9284 Z: 18.9303 Dipole Moment: [e a0] X: 0.0122 Y: -1.7874 Z: -1.1346 Total: 2.1172 Dipole Moment: [D] X: 0.0311 Y: -4.5432 Z: -2.8839 Total: 5.3813 *** tstop() called on localhost.localdomain at Fri Oct 2 14:48:02 2020 Module time: user time = 107775.15 seconds = 1796.25 minutes system time = 450.99 seconds = 7.52 minutes total time = 6412 seconds = 106.87 minutes Total time: user time = 107775.15 seconds = 1796.25 minutes system time = 450.99 seconds = 7.52 minutes total time = 6412 seconds = 106.87 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: JUN-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-11 entry O line 232 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz.gbs atoms 12 entry N line 198 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz.gbs atoms 13-39, 69-128 entry C line 164 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz.gbs atoms 40-68 entry H line 36 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 24 Threads, 15258 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -4.355390196078 -0.013893187581 -1.145777398443 15.994914619570 O -5.992648266078 -1.636992377581 -1.700684438443 15.994914619570 O -3.718420106078 -1.311518257581 1.307820771557 15.994914619570 O -5.215719106078 -3.764026497581 -3.610531578443 15.994914619570 O -3.727169266078 2.616127022419 -1.875568448443 15.994914619570 O -2.284642166078 2.755518092419 3.455749931557 15.994914619570 O -6.202734276078 -0.905106327581 3.768234951557 15.994914619570 O -6.027023196078 -3.556359517581 3.825157961557 15.994914619570 O -2.578552286078 5.105381252419 -1.990716458443 15.994914619570 O -0.940902166078 4.975046312419 2.890557891557 15.994914619570 O 0.248488903922 5.443712412419 -3.036721538443 15.994914619570 N -2.582490956078 -2.894464327581 -3.929524598443 14.003074004430 C -5.052420286078 0.835550832419 -0.179033328443 12.000000000000 C -4.714343206078 -0.504359247581 1.930132821557 12.000000000000 C -5.744013326078 0.018544752419 0.913372741557 12.000000000000 C -4.075772216078 0.697254872419 2.648998871557 12.000000000000 C -4.016176246078 1.799436952419 0.360148711557 12.000000000000 C -3.614358216078 1.778901972419 1.696983801557 12.000000000000 C -5.170943236078 -0.611252267581 -2.180042478443 12.000000000000 C -4.222964146078 -1.072284257581 -3.286334558443 12.000000000000 C -3.449582036078 -2.346083327581 -2.891983528443 12.000000000000 C -4.454187066078 -3.412682437581 -2.452772488443 12.000000000000 C -5.337369156078 -2.867382437581 -1.319738408443 12.000000000000 C -3.444088246078 2.717825042419 -0.544373358443 12.000000000000 C -5.441870206078 -1.386288337581 2.944086891557 12.000000000000 C -2.704265196078 2.754101082419 2.163707841557 12.000000000000 C -2.549976226078 3.689385152419 -0.082110318443 12.000000000000 C -2.172154196078 3.708576162419 1.279900771557 12.000000000000 C -6.454291166078 -3.816532547581 -0.916785378443 12.000000000000 C -5.227325146078 -2.887706437581 2.888478891557 12.000000000000 C -1.950304216078 4.672805242419 -1.033558388443 12.000000000000 C -1.123173156078 4.676786282419 1.718804811557 12.000000000000 C -0.564944136078 5.109139332419 -0.721800368443 12.000000000000 C -0.219589116078 5.214424352419 0.647387731557 12.000000000000 C 0.366796903922 5.543680392419 -1.691444438443 12.000000000000 C 0.979294943922 5.798565442419 1.048478761557 12.000000000000 C 1.576028973922 6.123692472419 -1.267610408443 12.000000000000 C 1.872940983922 6.261873512419 0.081454691557 12.000000000000 C -0.452060106078 4.364044282419 -3.660391578443 12.000000000000 H -5.809577386078 1.405184852419 -0.736707368443 1.007825032230 H -6.458889406078 0.655865762419 1.444753781557 1.007825032230 H -6.297903316078 -0.797548327581 0.447149711557 1.007825032230 H -3.211946136078 0.303227882419 3.203471911557 1.007825032230 H -4.796257276078 1.085959862419 3.380840931557 1.007825032230 H -5.867399306078 0.157098752419 -2.540235498443 1.007825032230 H -3.524833126078 -0.264199177581 -3.533905578443 1.007825032230 H -4.827728186078 -1.286497307581 -4.173521618443 1.007825032230 H -2.824842996078 -2.120113277581 -2.022570458443 1.007825032230 H -3.895744986078 -4.282303477581 -2.075503468443 1.007825032230 H -4.688182116078 -2.671646397581 -0.456029348443 1.007825032230 H -3.546925096078 -0.968696227581 0.412577711557 1.007825032230 H -7.036652266078 -3.398582547581 -0.090159328443 1.007825032230 H -7.133993256078 -3.975705587581 -1.759823438443 1.007825032230 H -6.043059116078 -4.779673607581 -0.593980358443 1.007825032230 H -1.933347936078 -2.180416247581 -4.254009628443 1.007825032230 H -3.157502976078 -3.173233367581 -4.723084658443 1.007825032230 H -4.153837056078 -3.078671407581 3.048720901557 1.007825032230 H -5.438085166078 -3.231039467581 1.863782821557 1.007825032230 H -5.649617106078 -4.613401577581 -3.446585568443 1.007825032230 H -3.860141236078 1.664479942419 -2.044546458443 1.007825032230 H -2.711694166078 2.031900022419 3.937718961557 1.007825032230 H 1.192937953922 5.872634482419 2.108681831557 1.007825032230 H -6.496527236078 -2.857604487581 4.319682991557 1.007825032230 H 2.274795013922 6.437354562419 -2.036387468443 1.007825032230 H 2.817609033922 6.707134572419 0.380769711557 1.007825032230 H -0.449779066078 3.470555222419 -3.027460538443 1.007825032230 H 0.094101943922 4.154956292419 -4.584187648443 1.007825032230 H -1.484342186078 4.643912262419 -3.874557598443 1.007825032230 Gh(C) 1.484730353922 -3.251940187581 -2.436624488443 12.000000000000 Gh(C) 2.141587353922 -2.209481077581 -3.208659548443 12.000000000000 Gh(C) 3.518445453922 -2.016291007581 -3.091587538443 12.000000000000 Gh(C) 4.296858543922 -2.858114037581 -2.198254478443 12.000000000000 Gh(C) 3.667065533922 -3.858748137581 -1.457346418443 12.000000000000 Gh(C) 2.232432443922 -4.059072207581 -1.578284428443 12.000000000000 Gh(C) 0.188474243922 -2.749887197581 -2.014013468443 12.000000000000 Gh(C) 0.043833173922 -1.396034107581 -2.525509498443 12.000000000000 Gh(C) 1.250582243922 -1.062070037581 -3.264733558443 12.000000000000 Gh(C) 1.772217233922 0.231201082419 -3.200745548443 12.000000000000 Gh(C) 4.061810433922 -0.669291887581 -3.025901538443 12.000000000000 Gh(C) 5.321104593922 -2.031945937581 -1.581093428443 12.000000000000 Gh(C) 5.674529593922 -2.239424937581 -0.247473338443 12.000000000000 Gh(C) 5.018509613922 -3.281829037581 0.524484721557 12.000000000000 Gh(C) 4.035473573922 -4.075021137581 -0.068102318443 12.000000000000 Gh(C) 2.828624503922 -4.409070207581 0.669868731557 12.000000000000 Gh(C) 1.714339423922 -4.399962257581 -0.263467338443 12.000000000000 Gh(C) 0.468973303922 -3.918849277581 0.141562691557 12.000000000000 Gh(C) -0.308777786078 -3.076697237581 -0.752286368443 12.000000000000 Gh(C) -0.594339916078 -0.422693067581 -1.754867438443 12.000000000000 Gh(C) -1.108668936078 -0.763255107581 -0.437364348443 12.000000000000 Gh(C) -0.968760866078 -2.062489197581 0.053727691557 12.000000000000 Gh(C) -0.606273836078 -2.279999197581 1.443961791557 12.000000000000 Gh(C) 0.286125273922 -3.425393247581 1.497547791557 12.000000000000 Gh(C) 1.356171353922 -3.434403207581 2.393349851557 12.000000000000 Gh(C) 2.653294463922 -3.936276177581 1.970915821557 12.000000000000 Gh(C) 3.677364503922 -3.109897077581 2.588174871557 12.000000000000 Gh(C) 4.835909573922 -2.789491007581 1.879781821557 12.000000000000 Gh(C) 5.175834513922 -0.679164847581 -2.092500468443 12.000000000000 Gh(C) 4.595491403922 0.882823242419 2.205504841557 12.000000000000 Gh(C) 5.093993433922 1.209281292419 0.943797751557 12.000000000000 Gh(C) 4.315780343922 2.052358322419 0.050860691557 12.000000000000 Gh(C) 3.071358233922 2.535433302419 0.456459711557 12.000000000000 Gh(C) 2.551869203922 2.195259252419 1.772152811557 12.000000000000 Gh(C) 2.642516293922 0.343164122419 3.400514931557 12.000000000000 Gh(C) 3.533908403922 -0.803823927581 3.454227931557 12.000000000000 Gh(C) 4.740960473922 -0.470142847581 2.716362881557 12.000000000000 Gh(C) 5.378500533922 -1.442674897581 1.945193821557 12.000000000000 Gh(C) 5.897048573922 -1.102820847581 0.630699731557 12.000000000000 Gh(C) 5.757138493922 0.195903242419 0.140236691557 12.000000000000 Gh(C) 4.498445373922 1.559583292419 -1.304959408443 12.000000000000 Gh(C) 3.429678293922 1.569535242419 -2.202371478443 12.000000000000 Gh(C) 2.132893173922 2.071933222419 -1.780086438443 12.000000000000 Gh(C) 1.958314143922 2.539992252419 -0.477609348443 12.000000000000 Gh(C) 0.754645073922 2.200858182419 0.260283701557 12.000000000000 Gh(C) 1.117695113922 1.991724182419 1.650912801557 12.000000000000 Gh(C) 0.486343103922 0.993264082419 2.393418861557 12.000000000000 Gh(C) 1.265087203922 0.151027052419 3.286409921557 12.000000000000 Gh(C) 3.013307413922 -2.096999037581 3.391818931557 12.000000000000 Gh(C) 1.578803323922 -2.297574107581 3.271545921557 12.000000000000 Gh(C) 0.722582213922 -1.196839067581 3.220181921557 12.000000000000 Gh(C) -0.392342866078 -1.188088107581 2.286859851557 12.000000000000 Gh(C) -0.535932936078 0.164866982419 1.775375811557 12.000000000000 Gh(C) -0.885007966078 0.371386982419 0.440598711557 12.000000000000 Gh(C) -0.230773966078 1.412813082419 -0.331789338443 12.000000000000 Gh(C) -0.051470926078 0.924186052419 -1.688671438443 12.000000000000 Gh(C) 1.108855143922 1.243827122419 -2.396625488443 12.000000000000 Gh(C) 5.388862463922 0.412158242419 -1.249265408443 12.000000000000 Gh(C) 3.207216323922 0.432235152419 -3.080305538443 12.000000000000 Gh(C) 3.298799293922 1.386209222419 2.628699871557 12.000000000000 Running in c1 symmetry. Rotational constants: A = 0.00103 B = 0.00079 C = 0.00065 [cm^-1] Rotational constants: A = 30.80697 B = 23.56301 C = 19.50933 [MHz] Nuclear repulsion = 4691.829297485338429 Charge = 0 Multiplicity = 1 Electrons = 286 Nalpha = 143 Nbeta = 143 ==> 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: JUN-CC-PVDZ Blend: JUN-CC-PVDZ Number of shells: 879 Number of basis function: 1927 Number of Cartesian functions: 2026 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-11 entry O line 258 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 12 entry N line 202 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 13-39, 69-128 entry C line 146 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 40-68 entry H line 70 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 1927 1927 0 0 0 0 ------------------------------------------------------- Total 1927 1927 143 143 143 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 24 Integrals threads: 24 Memory [MiB]: 11444 Algorithm: Disk Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (JUN-CC-PVDZ AUX) Blend: JUN-CC-PVDZ-JKFIT Number of shells: 2934 Number of basis function: 8488 Number of Cartesian functions: 9734 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 1.0462217212E-10. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 31 of 1927 possible MOs eliminated. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -1917.19624788843157 -1.91720e+03 0.00000e+00 @DF-RHF iter 1: -1916.42525748509502 7.70990e-01 7.01731e-04 DIIS @DF-RHF iter 2: -1917.22063943344642 -7.95382e-01 3.70581e-04 DIIS @DF-RHF iter 3: -1917.41154924959960 -1.90910e-01 9.09595e-05 DIIS @DF-RHF iter 4: -1917.42843207316355 -1.68828e-02 4.20421e-05 DIIS @DF-RHF iter 5: -1917.43184326768551 -3.41119e-03 1.04013e-05 DIIS @DF-RHF iter 6: -1917.43216301206371 -3.19744e-04 4.40426e-06 DIIS @DF-RHF iter 7: -1917.43224423590459 -8.12238e-05 2.04921e-06 DIIS @DF-RHF iter 8: -1917.43226249526106 -1.82594e-05 8.15503e-07 DIIS @DF-RHF iter 9: -1917.43226664300801 -4.14775e-06 3.38614e-07 DIIS @DF-RHF iter 10: -1917.43226738881458 -7.45807e-07 1.22154e-07 DIIS @DF-RHF iter 11: -1917.43226750204440 -1.13230e-07 5.00911e-08 DIIS @DF-RHF iter 12: -1917.43226752643341 -2.43890e-08 2.35083e-08 DIIS @DF-RHF iter 13: -1917.43226753166914 -5.23573e-09 1.05786e-08 DIIS @DF-RHF iter 14: -1917.43226753320846 -1.53932e-09 5.07536e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.621822 2A -20.612828 3A -20.607268 4A -20.600682 5A -20.599861 6A -20.596498 7A -20.594498 8A -20.591988 9A -20.578304 10A -20.564053 11A -20.561589 12A -15.565964 13A -11.377884 14A -11.371746 15A -11.359330 16A -11.356576 17A -11.344604 18A -11.342712 19A -11.338440 20A -11.334398 21A -11.331928 22A -11.314415 23A -11.311546 24A -11.310040 25A -11.290518 26A -11.287866 27A -11.285842 28A -11.285717 29A -11.280444 30A -11.280119 31A -11.278595 32A -11.274527 33A -11.272841 34A -11.269201 35A -11.265029 36A -11.257259 37A -11.254793 38A -11.252700 39A -11.251896 40A -1.458107 41A -1.439878 42A -1.430803 43A -1.426082 44A -1.419339 45A -1.408118 46A -1.396895 47A -1.394706 48A -1.393028 49A -1.381086 50A -1.375385 51A -1.207514 52A -1.198532 53A -1.176793 54A -1.141429 55A -1.090876 56A -1.086144 57A -1.075717 58A -1.052836 59A -1.049652 60A -1.042775 61A -1.021706 62A -1.004925 63A -0.975021 64A -0.956329 65A -0.937337 66A -0.925475 67A -0.896896 68A -0.886867 69A -0.877047 70A -0.858416 71A -0.842399 72A -0.831585 73A -0.798920 74A -0.794995 75A -0.787218 76A -0.773772 77A -0.770012 78A -0.748408 79A -0.737073 80A -0.733158 81A -0.727277 82A -0.719231 83A -0.716093 84A -0.707997 85A -0.702239 86A -0.693034 87A -0.690807 88A -0.679024 89A -0.674225 90A -0.668494 91A -0.665304 92A -0.657134 93A -0.654642 94A -0.648765 95A -0.645967 96A -0.641659 97A -0.638341 98A -0.636743 99A -0.627384 100A -0.625138 101A -0.619835 102A -0.617535 103A -0.608850 104A -0.605569 105A -0.603408 106A -0.592274 107A -0.588477 108A -0.585591 109A -0.581631 110A -0.574660 111A -0.571375 112A -0.565911 113A -0.562166 114A -0.558603 115A -0.554912 116A -0.550772 117A -0.546578 118A -0.542681 119A -0.541429 120A -0.539915 121A -0.538517 122A -0.536653 123A -0.530761 124A -0.525048 125A -0.522026 126A -0.505455 127A -0.496489 128A -0.493885 129A -0.491089 130A -0.481535 131A -0.472757 132A -0.467604 133A -0.466665 134A -0.462296 135A -0.443404 136A -0.440222 137A -0.439362 138A -0.417780 139A -0.406459 140A -0.375549 141A -0.353644 142A -0.327727 143A -0.319358 Virtual: 144A 0.015011 145A 0.023681 146A 0.028800 147A 0.031694 148A 0.035759 149A 0.041273 150A 0.044834 151A 0.047276 152A 0.051380 153A 0.052016 154A 0.054428 155A 0.057797 156A 0.060702 157A 0.061881 158A 0.065716 159A 0.066493 160A 0.069231 161A 0.071904 162A 0.073785 163A 0.077196 164A 0.077844 165A 0.079097 166A 0.079660 167A 0.081780 168A 0.082422 169A 0.084761 170A 0.085935 171A 0.087928 172A 0.090201 173A 0.091337 174A 0.092974 175A 0.095699 176A 0.098420 177A 0.099532 178A 0.099992 179A 0.102972 180A 0.104117 181A 0.104603 182A 0.107716 183A 0.108435 184A 0.111113 185A 0.111851 186A 0.113726 187A 0.115044 188A 0.117699 189A 0.118056 190A 0.120287 191A 0.122804 192A 0.123374 193A 0.124785 194A 0.126282 195A 0.127546 196A 0.128505 197A 0.129173 198A 0.130306 199A 0.131974 200A 0.133104 201A 0.133837 202A 0.135065 203A 0.137494 204A 0.140824 205A 0.141351 206A 0.142887 207A 0.143885 208A 0.146710 209A 0.148744 210A 0.150038 211A 0.151993 212A 0.152789 213A 0.155166 214A 0.156061 215A 0.157574 216A 0.158817 217A 0.160798 218A 0.161438 219A 0.162839 220A 0.163565 221A 0.165453 222A 0.166026 223A 0.167850 224A 0.168744 225A 0.169532 226A 0.170708 227A 0.172965 228A 0.175065 229A 0.175945 230A 0.176523 231A 0.179733 232A 0.181671 233A 0.182240 234A 0.183958 235A 0.184837 236A 0.186011 237A 0.186057 238A 0.188800 239A 0.189269 240A 0.191936 241A 0.193382 242A 0.194320 243A 0.196234 244A 0.196908 245A 0.198313 246A 0.200077 247A 0.200315 248A 0.201886 249A 0.202272 250A 0.204414 251A 0.205233 252A 0.206052 253A 0.207692 254A 0.208684 255A 0.209602 256A 0.211305 257A 0.212491 258A 0.214827 259A 0.215765 260A 0.216471 261A 0.217132 262A 0.219017 263A 0.219458 264A 0.221223 265A 0.222713 266A 0.224365 267A 0.224571 268A 0.226130 269A 0.227682 270A 0.229311 271A 0.230644 272A 0.232270 273A 0.232352 274A 0.234836 275A 0.235285 276A 0.236530 277A 0.237424 278A 0.238622 279A 0.240061 280A 0.241593 281A 0.242402 282A 0.244170 283A 0.244533 284A 0.246720 285A 0.247180 286A 0.248720 287A 0.250076 288A 0.250464 289A 0.252450 290A 0.253427 291A 0.255813 292A 0.256431 293A 0.257247 294A 0.259948 295A 0.260958 296A 0.262080 297A 0.263188 298A 0.264207 299A 0.264754 300A 0.267150 301A 0.268613 302A 0.268771 303A 0.269352 304A 0.270969 305A 0.271448 306A 0.272702 307A 0.273896 308A 0.276101 309A 0.276382 310A 0.277318 311A 0.278716 312A 0.279920 313A 0.281008 314A 0.281725 315A 0.283219 316A 0.283504 317A 0.284505 318A 0.286433 319A 0.287170 320A 0.288455 321A 0.289048 322A 0.289723 323A 0.290995 324A 0.292309 325A 0.294467 326A 0.294838 327A 0.297097 328A 0.297876 329A 0.298698 330A 0.299832 331A 0.301789 332A 0.302727 333A 0.303939 334A 0.305100 335A 0.305776 336A 0.308136 337A 0.308845 338A 0.310858 339A 0.312393 340A 0.313757 341A 0.315451 342A 0.316409 343A 0.317197 344A 0.317527 345A 0.318238 346A 0.318497 347A 0.319416 348A 0.320634 349A 0.321395 350A 0.322511 351A 0.324406 352A 0.324748 353A 0.325904 354A 0.326468 355A 0.327693 356A 0.328667 357A 0.329604 358A 0.330660 359A 0.330712 360A 0.332196 361A 0.334686 362A 0.335206 363A 0.336510 364A 0.338620 365A 0.339439 366A 0.340550 367A 0.340897 368A 0.341950 369A 0.343280 370A 0.343886 371A 0.344934 372A 0.346156 373A 0.346963 374A 0.348039 375A 0.348773 376A 0.349057 377A 0.350561 378A 0.351449 379A 0.352840 380A 0.353643 381A 0.354538 382A 0.355334 383A 0.355890 384A 0.357302 385A 0.357767 386A 0.358542 387A 0.359454 388A 0.360785 389A 0.361318 390A 0.363498 391A 0.363882 392A 0.364662 393A 0.365282 394A 0.365873 395A 0.367026 396A 0.368120 397A 0.369177 398A 0.370445 399A 0.371867 400A 0.372398 401A 0.373175 402A 0.375838 403A 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1.113707 830A 1.115051 831A 1.116943 832A 1.119379 833A 1.120229 834A 1.122841 835A 1.124717 836A 1.125950 837A 1.129073 838A 1.129261 839A 1.132728 840A 1.134661 841A 1.135423 842A 1.138989 843A 1.140457 844A 1.143297 845A 1.145942 846A 1.148765 847A 1.153052 848A 1.153878 849A 1.155719 850A 1.159781 851A 1.162770 852A 1.163756 853A 1.167470 854A 1.170070 855A 1.170747 856A 1.174044 857A 1.178371 858A 1.181323 859A 1.181658 860A 1.186880 861A 1.188497 862A 1.190041 863A 1.193335 864A 1.194867 865A 1.197636 866A 1.200830 867A 1.203387 868A 1.205586 869A 1.208415 870A 1.209114 871A 1.209969 872A 1.212735 873A 1.213603 874A 1.216922 875A 1.218970 876A 1.220953 877A 1.222608 878A 1.223581 879A 1.226386 880A 1.229395 881A 1.231779 882A 1.233983 883A 1.235281 884A 1.236619 885A 1.240299 886A 1.242050 887A 1.245650 888A 1.246962 889A 1.252615 890A 1.253790 891A 1.254945 892A 1.256815 893A 1.262543 894A 1.267347 895A 1.270256 896A 1.272570 897A 1.274055 898A 1.277618 899A 1.278066 900A 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1040A 1.795630 1041A 1.799333 1042A 1.801528 1043A 1.804146 1044A 1.806031 1045A 1.807179 1046A 1.809218 1047A 1.811116 1048A 1.817102 1049A 1.818756 1050A 1.820623 1051A 1.823897 1052A 1.827968 1053A 1.830126 1054A 1.833908 1055A 1.835933 1056A 1.837564 1057A 1.838703 1058A 1.841332 1059A 1.847427 1060A 1.848857 1061A 1.852021 1062A 1.855401 1063A 1.857974 1064A 1.860647 1065A 1.866654 1066A 1.867116 1067A 1.868874 1068A 1.870229 1069A 1.875019 1070A 1.876858 1071A 1.880361 1072A 1.881989 1073A 1.884420 1074A 1.884996 1075A 1.887329 1076A 1.890161 1077A 1.892259 1078A 1.894394 1079A 1.895863 1080A 1.900043 1081A 1.900531 1082A 1.901561 1083A 1.903873 1084A 1.905116 1085A 1.906711 1086A 1.912571 1087A 1.913609 1088A 1.917657 1089A 1.919845 1090A 1.921821 1091A 1.924737 1092A 1.927027 1093A 1.929016 1094A 1.930750 1095A 1.933385 1096A 1.933506 1097A 1.936439 1098A 1.939248 1099A 1.941239 1100A 1.943783 1101A 1.946187 1102A 1.946719 1103A 1.949260 1104A 1.951177 1105A 1.956063 1106A 1.957113 1107A 1.959718 1108A 1.961001 1109A 1.965276 1110A 1.966452 1111A 1.968620 1112A 1.971372 1113A 1.972133 1114A 1.974134 1115A 1.976535 1116A 1.983299 1117A 1.985152 1118A 1.986637 1119A 1.989581 1120A 1.990671 1121A 1.993682 1122A 1.997115 1123A 2.001095 1124A 2.002949 1125A 2.005132 1126A 2.006313 1127A 2.008904 1128A 2.011843 1129A 2.013509 1130A 2.014575 1131A 2.017503 1132A 2.020208 1133A 2.022285 1134A 2.024248 1135A 2.025353 1136A 2.027619 1137A 2.029354 1138A 2.032391 1139A 2.035658 1140A 2.036560 1141A 2.037984 1142A 2.039311 1143A 2.042511 1144A 2.045484 1145A 2.048385 1146A 2.050952 1147A 2.051757 1148A 2.055231 1149A 2.056171 1150A 2.058447 1151A 2.059618 1152A 2.062414 1153A 2.063941 1154A 2.065974 1155A 2.068986 1156A 2.070075 1157A 2.072073 1158A 2.073901 1159A 2.077259 1160A 2.078398 1161A 2.079218 1162A 2.080845 1163A 2.083941 1164A 2.086541 1165A 2.088187 1166A 2.089313 1167A 2.091163 1168A 2.094013 1169A 2.095759 1170A 2.098277 1171A 2.100388 1172A 2.102915 1173A 2.104398 1174A 2.106170 1175A 2.107939 1176A 2.108671 1177A 2.111093 1178A 2.114241 1179A 2.116831 1180A 2.119595 1181A 2.122012 1182A 2.125608 1183A 2.128061 1184A 2.129411 1185A 2.132835 1186A 2.135655 1187A 2.137199 1188A 2.138253 1189A 2.142482 1190A 2.144645 1191A 2.147104 1192A 2.149333 1193A 2.151780 1194A 2.154074 1195A 2.154901 1196A 2.155688 1197A 2.159452 1198A 2.160523 1199A 2.162694 1200A 2.167018 1201A 2.169046 1202A 2.169328 1203A 2.171827 1204A 2.174575 1205A 2.177631 1206A 2.179137 1207A 2.181376 1208A 2.184524 1209A 2.186312 1210A 2.186946 1211A 2.187948 1212A 2.190116 1213A 2.192159 1214A 2.196284 1215A 2.198586 1216A 2.200383 1217A 2.200884 1218A 2.203662 1219A 2.205386 1220A 2.207394 1221A 2.210819 1222A 2.214353 1223A 2.216788 1224A 2.220430 1225A 2.223003 1226A 2.224077 1227A 2.226591 1228A 2.227827 1229A 2.229859 1230A 2.230518 1231A 2.232575 1232A 2.234015 1233A 2.235885 1234A 2.237914 1235A 2.240319 1236A 2.241587 1237A 2.243663 1238A 2.245600 1239A 2.247574 1240A 2.249457 1241A 2.250763 1242A 2.252734 1243A 2.255641 1244A 2.259058 1245A 2.261418 1246A 2.262850 1247A 2.264458 1248A 2.266388 1249A 2.268114 1250A 2.270062 1251A 2.271151 1252A 2.273169 1253A 2.276188 1254A 2.277135 1255A 2.278527 1256A 2.281526 1257A 2.287046 1258A 2.289319 1259A 2.292765 1260A 2.293352 1261A 2.296736 1262A 2.297896 1263A 2.298325 1264A 2.299742 1265A 2.303449 1266A 2.306431 1267A 2.312280 1268A 2.313745 1269A 2.315961 1270A 2.316785 1271A 2.318402 1272A 2.321236 1273A 2.327550 1274A 2.328523 1275A 2.330627 1276A 2.331975 1277A 2.334890 1278A 2.337658 1279A 2.342252 1280A 2.343059 1281A 2.345588 1282A 2.347758 1283A 2.350137 1284A 2.352493 1285A 2.354958 1286A 2.356199 1287A 2.360137 1288A 2.361893 1289A 2.363310 1290A 2.364096 1291A 2.367081 1292A 2.370959 1293A 2.372828 1294A 2.375790 1295A 2.377004 1296A 2.381234 1297A 2.382005 1298A 2.384697 1299A 2.385870 1300A 2.388898 1301A 2.390179 1302A 2.392981 1303A 2.396687 1304A 2.401402 1305A 2.405556 1306A 2.407712 1307A 2.408941 1308A 2.415734 1309A 2.417760 1310A 2.421032 1311A 2.425071 1312A 2.428006 1313A 2.430943 1314A 2.435960 1315A 2.442687 1316A 2.443958 1317A 2.445492 1318A 2.446697 1319A 2.451699 1320A 2.454996 1321A 2.462028 1322A 2.463418 1323A 2.468414 1324A 2.469722 1325A 2.471281 1326A 2.476331 1327A 2.476920 1328A 2.481437 1329A 2.483792 1330A 2.490413 1331A 2.490564 1332A 2.494495 1333A 2.497611 1334A 2.500932 1335A 2.505508 1336A 2.509347 1337A 2.511152 1338A 2.511691 1339A 2.514593 1340A 2.516653 1341A 2.520526 1342A 2.521759 1343A 2.522909 1344A 2.526734 1345A 2.528282 1346A 2.529661 1347A 2.532068 1348A 2.532865 1349A 2.533806 1350A 2.536771 1351A 2.537941 1352A 2.539135 1353A 2.541719 1354A 2.546704 1355A 2.547583 1356A 2.551610 1357A 2.553455 1358A 2.555919 1359A 2.558539 1360A 2.562801 1361A 2.568534 1362A 2.573318 1363A 2.577023 1364A 2.579433 1365A 2.580290 1366A 2.583940 1367A 2.584896 1368A 2.591893 1369A 2.592785 1370A 2.594944 1371A 2.597623 1372A 2.599168 1373A 2.602425 1374A 2.604871 1375A 2.607642 1376A 2.610137 1377A 2.611066 1378A 2.612366 1379A 2.616441 1380A 2.617186 1381A 2.617422 1382A 2.618961 1383A 2.627251 1384A 2.629462 1385A 2.631446 1386A 2.633648 1387A 2.636296 1388A 2.638348 1389A 2.640677 1390A 2.645365 1391A 2.646891 1392A 2.649076 1393A 2.651797 1394A 2.653776 1395A 2.656514 1396A 2.658971 1397A 2.661722 1398A 2.663400 1399A 2.667474 1400A 2.669246 1401A 2.676981 1402A 2.681753 1403A 2.684935 1404A 2.689524 1405A 2.691516 1406A 2.693275 1407A 2.695533 1408A 2.699026 1409A 2.700449 1410A 2.703533 1411A 2.709313 1412A 2.712768 1413A 2.714813 1414A 2.718507 1415A 2.724963 1416A 2.727102 1417A 2.729171 1418A 2.733861 1419A 2.734130 1420A 2.735785 1421A 2.738055 1422A 2.740599 1423A 2.743112 1424A 2.743709 1425A 2.746728 1426A 2.749282 1427A 2.752113 1428A 2.753446 1429A 2.755836 1430A 2.758727 1431A 2.762429 1432A 2.763717 1433A 2.766069 1434A 2.768127 1435A 2.771986 1436A 2.774624 1437A 2.775556 1438A 2.778914 1439A 2.780370 1440A 2.783198 1441A 2.787384 1442A 2.790067 1443A 2.794515 1444A 2.797754 1445A 2.798063 1446A 2.801166 1447A 2.803374 1448A 2.806424 1449A 2.807418 1450A 2.810178 1451A 2.815466 1452A 2.821640 1453A 2.823216 1454A 2.826317 1455A 2.827755 1456A 2.833974 1457A 2.835951 1458A 2.838002 1459A 2.839917 1460A 2.844078 1461A 2.851170 1462A 2.855376 1463A 2.861866 1464A 2.870423 1465A 2.872471 1466A 2.880547 1467A 2.884340 1468A 2.888413 1469A 2.889821 1470A 2.895016 1471A 2.906090 1472A 2.911239 1473A 2.915360 1474A 2.916898 1475A 2.922954 1476A 2.928383 1477A 2.932858 1478A 2.937199 1479A 2.940966 1480A 2.941786 1481A 2.942621 1482A 2.944883 1483A 2.945879 1484A 2.947338 1485A 2.951086 1486A 2.952042 1487A 2.952996 1488A 2.955639 1489A 2.956705 1490A 2.959498 1491A 2.961711 1492A 2.961874 1493A 2.963291 1494A 2.965693 1495A 2.969756 1496A 2.970938 1497A 2.972856 1498A 2.977250 1499A 2.980772 1500A 2.982428 1501A 2.982694 1502A 2.985384 1503A 2.988474 1504A 2.994566 1505A 2.995234 1506A 2.999646 1507A 3.001514 1508A 3.004650 1509A 3.009300 1510A 3.011274 1511A 3.016335 1512A 3.023675 1513A 3.027427 1514A 3.030585 1515A 3.034530 1516A 3.044114 1517A 3.046781 1518A 3.048635 1519A 3.053426 1520A 3.056764 1521A 3.059287 1522A 3.062409 1523A 3.070063 1524A 3.073455 1525A 3.079174 1526A 3.081051 1527A 3.082042 1528A 3.084369 1529A 3.086084 1530A 3.091676 1531A 3.095393 1532A 3.099735 1533A 3.100620 1534A 3.103748 1535A 3.109817 1536A 3.112425 1537A 3.115359 1538A 3.118580 1539A 3.120414 1540A 3.122176 1541A 3.125780 1542A 3.129987 1543A 3.131007 1544A 3.135930 1545A 3.136800 1546A 3.139920 1547A 3.144530 1548A 3.152850 1549A 3.158697 1550A 3.160478 1551A 3.162190 1552A 3.165411 1553A 3.167602 1554A 3.172788 1555A 3.177208 1556A 3.182724 1557A 3.185301 1558A 3.189422 1559A 3.193291 1560A 3.196770 1561A 3.197881 1562A 3.204359 1563A 3.205683 1564A 3.216024 1565A 3.221418 1566A 3.226951 1567A 3.227271 1568A 3.234035 1569A 3.239860 1570A 3.245525 1571A 3.251895 1572A 3.264218 1573A 3.270922 1574A 3.275990 1575A 3.280731 1576A 3.289802 1577A 3.290530 1578A 3.295860 1579A 3.297617 1580A 3.301644 1581A 3.307898 1582A 3.308204 1583A 3.316689 1584A 3.317334 1585A 3.321575 1586A 3.330141 1587A 3.335624 1588A 3.339475 1589A 3.344066 1590A 3.345078 1591A 3.349604 1592A 3.353537 1593A 3.359451 1594A 3.361983 1595A 3.364238 1596A 3.367039 1597A 3.369792 1598A 3.378549 1599A 3.386621 1600A 3.389940 1601A 3.395384 1602A 3.401283 1603A 3.403433 1604A 3.405402 1605A 3.408733 1606A 3.412651 1607A 3.416442 1608A 3.418289 1609A 3.419321 1610A 3.425205 1611A 3.428846 1612A 3.435303 1613A 3.437934 1614A 3.442355 1615A 3.446937 1616A 3.451926 1617A 3.456718 1618A 3.461155 1619A 3.467437 1620A 3.470232 1621A 3.472035 1622A 3.474698 1623A 3.480132 1624A 3.483077 1625A 3.485503 1626A 3.488445 1627A 3.494879 1628A 3.496956 1629A 3.501907 1630A 3.508495 1631A 3.509447 1632A 3.513542 1633A 3.517085 1634A 3.524350 1635A 3.526273 1636A 3.530341 1637A 3.539970 1638A 3.544987 1639A 3.550251 1640A 3.552247 1641A 3.563948 1642A 3.566706 1643A 3.572781 1644A 3.576770 1645A 3.588391 1646A 3.601098 1647A 3.604591 1648A 3.605574 1649A 3.613140 1650A 3.616861 1651A 3.622544 1652A 3.635921 1653A 3.646424 1654A 3.653075 1655A 3.655153 1656A 3.659854 1657A 3.663049 1658A 3.667798 1659A 3.674648 1660A 3.677450 1661A 3.681595 1662A 3.694188 1663A 3.702671 1664A 3.708513 1665A 3.712706 1666A 3.718081 1667A 3.721967 1668A 3.724168 1669A 3.726093 1670A 3.728321 1671A 3.736249 1672A 3.743556 1673A 3.748713 1674A 3.752618 1675A 3.760163 1676A 3.763541 1677A 3.766469 1678A 3.769851 1679A 3.777039 1680A 3.781164 1681A 3.787865 1682A 3.796674 1683A 3.799714 1684A 3.805319 1685A 3.808985 1686A 3.812647 1687A 3.815727 1688A 3.824133 1689A 3.828842 1690A 3.829359 1691A 3.832014 1692A 3.836508 1693A 3.839314 1694A 3.845996 1695A 3.862386 1696A 3.877883 1697A 3.884877 1698A 3.893756 1699A 3.896988 1700A 3.902263 1701A 3.906734 1702A 3.909337 1703A 3.916883 1704A 3.921057 1705A 3.930122 1706A 3.933327 1707A 3.947125 1708A 3.951205 1709A 3.956510 1710A 3.963509 1711A 3.967239 1712A 3.979009 1713A 3.981984 1714A 3.987938 1715A 3.997304 1716A 4.012864 1717A 4.022947 1718A 4.025468 1719A 4.033582 1720A 4.037120 1721A 4.046219 1722A 4.061207 1723A 4.070548 1724A 4.072018 1725A 4.074663 1726A 4.079310 1727A 4.088304 1728A 4.090814 1729A 4.093781 1730A 4.096711 1731A 4.100219 1732A 4.110073 1733A 4.112014 1734A 4.125653 1735A 4.137609 1736A 4.143344 1737A 4.149228 1738A 4.151749 1739A 4.163656 1740A 4.170152 1741A 4.183769 1742A 4.193877 1743A 4.215326 1744A 4.240247 1745A 4.272979 1746A 4.281819 1747A 4.294116 1748A 4.307673 1749A 4.322064 1750A 4.336703 1751A 4.339081 1752A 4.342443 1753A 4.356339 1754A 4.360475 1755A 4.371198 1756A 4.377522 1757A 4.378119 1758A 4.382519 1759A 4.386610 1760A 4.392629 1761A 4.394157 1762A 4.415923 1763A 4.417099 1764A 4.423169 1765A 4.427503 1766A 4.440103 1767A 4.480935 1768A 4.485256 1769A 4.491383 1770A 4.493955 1771A 4.497046 1772A 4.499673 1773A 4.505342 1774A 4.554846 1775A 4.561884 1776A 4.564062 1777A 4.570022 1778A 4.581537 1779A 4.794358 1780A 4.798239 1781A 4.800944 1782A 4.819572 1783A 4.841137 1784A 4.882020 1785A 4.894084 1786A 4.944777 1787A 4.946478 1788A 4.947752 1789A 4.949942 1790A 4.953922 1791A 4.970979 1792A 4.972174 1793A 4.972924 1794A 4.974181 1795A 4.978916 1796A 5.034216 1797A 5.036318 1798A 5.036912 1799A 5.101379 1800A 5.104719 1801A 5.106994 1802A 5.147585 1803A 5.150542 1804A 5.152098 1805A 5.204662 1806A 5.204766 1807A 5.205979 1808A 5.207145 1809A 5.209931 1810A 5.363496 1811A 5.366812 1812A 5.368934 1813A 5.369942 1814A 5.382902 1815A 5.398525 1816A 5.415265 1817A 5.419327 1818A 5.420269 1819A 5.420897 1820A 5.421112 1821A 5.424110 1822A 5.439851 1823A 5.468223 1824A 5.469222 1825A 5.471345 1826A 5.476971 1827A 5.480112 1828A 5.482266 1829A 5.484075 1830A 5.530804 1831A 5.533719 1832A 5.535249 1833A 5.613232 1834A 5.810290 1835A 5.835732 1836A 5.855189 1837A 17.804500 1838A 17.853386 1839A 17.857639 1840A 17.860562 1841A 17.943914 1842A 17.945147 1843A 17.946514 1844A 17.950602 1845A 17.954784 1846A 18.039382 1847A 18.041384 1848A 18.044601 1849A 18.071801 1850A 18.074881 1851A 18.077866 1852A 18.088780 1853A 18.175447 1854A 18.178447 1855A 18.178941 1856A 18.179393 1857A 18.179914 1858A 18.184575 1859A 18.189659 1860A 18.190527 1861A 18.192233 1862A 18.260118 1863A 18.264677 1864A 18.265229 1865A 18.270338 1866A 18.274108 1867A 18.387768 1868A 18.391938 1869A 18.392696 1870A 18.465256 1871A 18.469028 1872A 18.475041 1873A 18.616354 1874A 18.619128 1875A 18.622850 1876A 18.626772 1877A 18.636151 1878A 18.671850 1879A 18.674155 1880A 18.682459 1881A 18.804983 1882A 18.808591 1883A 18.811317 1884A 18.815406 1885A 18.817387 1886A 18.993321 1887A 19.007519 1888A 19.030411 1889A 19.038137 1890A 19.782913 1891A 19.797785 1892A 19.837354 1893A 19.881458 1894A 20.138940 1895A 20.173727 1896A 20.216548 Final Occupation by Irrep: A DOCC [ 143 ] @DF-RHF Final Energy: -1917.43226753320846 => Energetics <= Nuclear Repulsion Energy = 4691.8292974853384294 One-Electron Energy = -11965.4721199753494147 Two-Electron Energy = 5356.2105549568022980 Total Energy = -1917.4322675332086874 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: -1726.3048 Y: 630.1724 Z: -85.5438 Electronic Dipole Moment: [e a0] X: 1726.2266 Y: -632.1687 Z: 84.2085 Dipole Moment: [e a0] X: -0.0782 Y: -1.9962 Z: -1.3354 Total: 2.4030 Dipole Moment: [D] X: -0.1988 Y: -5.0739 Z: -3.3941 Total: 6.1077 *** tstop() called on localhost.localdomain at Fri Oct 2 15:33:47 2020 Module time: user time = 44295.11 seconds = 738.25 minutes system time = 333.95 seconds = 5.57 minutes total time = 2745 seconds = 45.75 minutes Total time: user time = 152070.26 seconds = 2534.50 minutes system time = 784.94 seconds = 13.08 minutes total time = 9157 seconds = 152.62 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: JUN-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-11 entry O line 232 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz.gbs atoms 12 entry N line 198 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz.gbs atoms 13-39, 69-128 entry C line 164 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz.gbs atoms 40-68 entry H line 36 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 24 Threads, 15258 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(O) -4.355390196078 -0.013893187581 -1.145777398443 15.994914619570 Gh(O) -5.992648266078 -1.636992377581 -1.700684438443 15.994914619570 Gh(O) -3.718420106078 -1.311518257581 1.307820771557 15.994914619570 Gh(O) -5.215719106078 -3.764026497581 -3.610531578443 15.994914619570 Gh(O) -3.727169266078 2.616127022419 -1.875568448443 15.994914619570 Gh(O) -2.284642166078 2.755518092419 3.455749931557 15.994914619570 Gh(O) -6.202734276078 -0.905106327581 3.768234951557 15.994914619570 Gh(O) -6.027023196078 -3.556359517581 3.825157961557 15.994914619570 Gh(O) -2.578552286078 5.105381252419 -1.990716458443 15.994914619570 Gh(O) -0.940902166078 4.975046312419 2.890557891557 15.994914619570 Gh(O) 0.248488903922 5.443712412419 -3.036721538443 15.994914619570 Gh(N) -2.582490956078 -2.894464327581 -3.929524598443 14.003074004430 Gh(C) -5.052420286078 0.835550832419 -0.179033328443 12.000000000000 Gh(C) -4.714343206078 -0.504359247581 1.930132821557 12.000000000000 Gh(C) -5.744013326078 0.018544752419 0.913372741557 12.000000000000 Gh(C) -4.075772216078 0.697254872419 2.648998871557 12.000000000000 Gh(C) -4.016176246078 1.799436952419 0.360148711557 12.000000000000 Gh(C) -3.614358216078 1.778901972419 1.696983801557 12.000000000000 Gh(C) -5.170943236078 -0.611252267581 -2.180042478443 12.000000000000 Gh(C) -4.222964146078 -1.072284257581 -3.286334558443 12.000000000000 Gh(C) -3.449582036078 -2.346083327581 -2.891983528443 12.000000000000 Gh(C) -4.454187066078 -3.412682437581 -2.452772488443 12.000000000000 Gh(C) -5.337369156078 -2.867382437581 -1.319738408443 12.000000000000 Gh(C) -3.444088246078 2.717825042419 -0.544373358443 12.000000000000 Gh(C) -5.441870206078 -1.386288337581 2.944086891557 12.000000000000 Gh(C) -2.704265196078 2.754101082419 2.163707841557 12.000000000000 Gh(C) -2.549976226078 3.689385152419 -0.082110318443 12.000000000000 Gh(C) -2.172154196078 3.708576162419 1.279900771557 12.000000000000 Gh(C) -6.454291166078 -3.816532547581 -0.916785378443 12.000000000000 Gh(C) -5.227325146078 -2.887706437581 2.888478891557 12.000000000000 Gh(C) -1.950304216078 4.672805242419 -1.033558388443 12.000000000000 Gh(C) -1.123173156078 4.676786282419 1.718804811557 12.000000000000 Gh(C) -0.564944136078 5.109139332419 -0.721800368443 12.000000000000 Gh(C) -0.219589116078 5.214424352419 0.647387731557 12.000000000000 Gh(C) 0.366796903922 5.543680392419 -1.691444438443 12.000000000000 Gh(C) 0.979294943922 5.798565442419 1.048478761557 12.000000000000 Gh(C) 1.576028973922 6.123692472419 -1.267610408443 12.000000000000 Gh(C) 1.872940983922 6.261873512419 0.081454691557 12.000000000000 Gh(C) -0.452060106078 4.364044282419 -3.660391578443 12.000000000000 Gh(H) -5.809577386078 1.405184852419 -0.736707368443 1.007825032230 Gh(H) -6.458889406078 0.655865762419 1.444753781557 1.007825032230 Gh(H) -6.297903316078 -0.797548327581 0.447149711557 1.007825032230 Gh(H) -3.211946136078 0.303227882419 3.203471911557 1.007825032230 Gh(H) -4.796257276078 1.085959862419 3.380840931557 1.007825032230 Gh(H) -5.867399306078 0.157098752419 -2.540235498443 1.007825032230 Gh(H) -3.524833126078 -0.264199177581 -3.533905578443 1.007825032230 Gh(H) -4.827728186078 -1.286497307581 -4.173521618443 1.007825032230 Gh(H) -2.824842996078 -2.120113277581 -2.022570458443 1.007825032230 Gh(H) -3.895744986078 -4.282303477581 -2.075503468443 1.007825032230 Gh(H) -4.688182116078 -2.671646397581 -0.456029348443 1.007825032230 Gh(H) -3.546925096078 -0.968696227581 0.412577711557 1.007825032230 Gh(H) -7.036652266078 -3.398582547581 -0.090159328443 1.007825032230 Gh(H) -7.133993256078 -3.975705587581 -1.759823438443 1.007825032230 Gh(H) -6.043059116078 -4.779673607581 -0.593980358443 1.007825032230 Gh(H) -1.933347936078 -2.180416247581 -4.254009628443 1.007825032230 Gh(H) -3.157502976078 -3.173233367581 -4.723084658443 1.007825032230 Gh(H) -4.153837056078 -3.078671407581 3.048720901557 1.007825032230 Gh(H) -5.438085166078 -3.231039467581 1.863782821557 1.007825032230 Gh(H) -5.649617106078 -4.613401577581 -3.446585568443 1.007825032230 Gh(H) -3.860141236078 1.664479942419 -2.044546458443 1.007825032230 Gh(H) -2.711694166078 2.031900022419 3.937718961557 1.007825032230 Gh(H) 1.192937953922 5.872634482419 2.108681831557 1.007825032230 Gh(H) -6.496527236078 -2.857604487581 4.319682991557 1.007825032230 Gh(H) 2.274795013922 6.437354562419 -2.036387468443 1.007825032230 Gh(H) 2.817609033922 6.707134572419 0.380769711557 1.007825032230 Gh(H) -0.449779066078 3.470555222419 -3.027460538443 1.007825032230 Gh(H) 0.094101943922 4.154956292419 -4.584187648443 1.007825032230 Gh(H) -1.484342186078 4.643912262419 -3.874557598443 1.007825032230 C 1.484730353922 -3.251940187581 -2.436624488443 12.000000000000 C 2.141587353922 -2.209481077581 -3.208659548443 12.000000000000 C 3.518445453922 -2.016291007581 -3.091587538443 12.000000000000 C 4.296858543922 -2.858114037581 -2.198254478443 12.000000000000 C 3.667065533922 -3.858748137581 -1.457346418443 12.000000000000 C 2.232432443922 -4.059072207581 -1.578284428443 12.000000000000 C 0.188474243922 -2.749887197581 -2.014013468443 12.000000000000 C 0.043833173922 -1.396034107581 -2.525509498443 12.000000000000 C 1.250582243922 -1.062070037581 -3.264733558443 12.000000000000 C 1.772217233922 0.231201082419 -3.200745548443 12.000000000000 C 4.061810433922 -0.669291887581 -3.025901538443 12.000000000000 C 5.321104593922 -2.031945937581 -1.581093428443 12.000000000000 C 5.674529593922 -2.239424937581 -0.247473338443 12.000000000000 C 5.018509613922 -3.281829037581 0.524484721557 12.000000000000 C 4.035473573922 -4.075021137581 -0.068102318443 12.000000000000 C 2.828624503922 -4.409070207581 0.669868731557 12.000000000000 C 1.714339423922 -4.399962257581 -0.263467338443 12.000000000000 C 0.468973303922 -3.918849277581 0.141562691557 12.000000000000 C -0.308777786078 -3.076697237581 -0.752286368443 12.000000000000 C -0.594339916078 -0.422693067581 -1.754867438443 12.000000000000 C -1.108668936078 -0.763255107581 -0.437364348443 12.000000000000 C -0.968760866078 -2.062489197581 0.053727691557 12.000000000000 C -0.606273836078 -2.279999197581 1.443961791557 12.000000000000 C 0.286125273922 -3.425393247581 1.497547791557 12.000000000000 C 1.356171353922 -3.434403207581 2.393349851557 12.000000000000 C 2.653294463922 -3.936276177581 1.970915821557 12.000000000000 C 3.677364503922 -3.109897077581 2.588174871557 12.000000000000 C 4.835909573922 -2.789491007581 1.879781821557 12.000000000000 C 5.175834513922 -0.679164847581 -2.092500468443 12.000000000000 C 4.595491403922 0.882823242419 2.205504841557 12.000000000000 C 5.093993433922 1.209281292419 0.943797751557 12.000000000000 C 4.315780343922 2.052358322419 0.050860691557 12.000000000000 C 3.071358233922 2.535433302419 0.456459711557 12.000000000000 C 2.551869203922 2.195259252419 1.772152811557 12.000000000000 C 2.642516293922 0.343164122419 3.400514931557 12.000000000000 C 3.533908403922 -0.803823927581 3.454227931557 12.000000000000 C 4.740960473922 -0.470142847581 2.716362881557 12.000000000000 C 5.378500533922 -1.442674897581 1.945193821557 12.000000000000 C 5.897048573922 -1.102820847581 0.630699731557 12.000000000000 C 5.757138493922 0.195903242419 0.140236691557 12.000000000000 C 4.498445373922 1.559583292419 -1.304959408443 12.000000000000 C 3.429678293922 1.569535242419 -2.202371478443 12.000000000000 C 2.132893173922 2.071933222419 -1.780086438443 12.000000000000 C 1.958314143922 2.539992252419 -0.477609348443 12.000000000000 C 0.754645073922 2.200858182419 0.260283701557 12.000000000000 C 1.117695113922 1.991724182419 1.650912801557 12.000000000000 C 0.486343103922 0.993264082419 2.393418861557 12.000000000000 C 1.265087203922 0.151027052419 3.286409921557 12.000000000000 C 3.013307413922 -2.096999037581 3.391818931557 12.000000000000 C 1.578803323922 -2.297574107581 3.271545921557 12.000000000000 C 0.722582213922 -1.196839067581 3.220181921557 12.000000000000 C -0.392342866078 -1.188088107581 2.286859851557 12.000000000000 C -0.535932936078 0.164866982419 1.775375811557 12.000000000000 C -0.885007966078 0.371386982419 0.440598711557 12.000000000000 C -0.230773966078 1.412813082419 -0.331789338443 12.000000000000 C -0.051470926078 0.924186052419 -1.688671438443 12.000000000000 C 1.108855143922 1.243827122419 -2.396625488443 12.000000000000 C 5.388862463922 0.412158242419 -1.249265408443 12.000000000000 C 3.207216323922 0.432235152419 -3.080305538443 12.000000000000 C 3.298799293922 1.386209222419 2.628699871557 12.000000000000 Running in c1 symmetry. Rotational constants: A = 0.00103 B = 0.00079 C = 0.00065 [cm^-1] Rotational constants: A = 30.80697 B = 23.56301 C = 19.50933 [MHz] Nuclear repulsion = 8326.550507449459474 Charge = 0 Multiplicity = 1 Electrons = 360 Nalpha = 180 Nbeta = 180 ==> 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: JUN-CC-PVDZ Blend: JUN-CC-PVDZ Number of shells: 879 Number of basis function: 1927 Number of Cartesian functions: 2026 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-11 entry O line 258 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 12 entry N line 202 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 13-39, 69-128 entry C line 146 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 40-68 entry H line 70 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 1927 1927 0 0 0 0 ------------------------------------------------------- Total 1927 1927 180 180 180 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 24 Integrals threads: 24 Memory [MiB]: 11444 Algorithm: Disk Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (JUN-CC-PVDZ AUX) Blend: JUN-CC-PVDZ-JKFIT Number of shells: 2934 Number of basis function: 8488 Number of Cartesian functions: 9734 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 1.0462217212E-10. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 31 of 1927 possible MOs eliminated. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -2284.97897753655297 -2.28498e+03 0.00000e+00 @DF-RHF iter 1: -2271.13623062377246 1.38427e+01 6.12104e-04 DIIS @DF-RHF iter 2: -2271.64932129225508 -5.13091e-01 4.66382e-04 DIIS @DF-RHF iter 3: -2271.97189803033552 -3.22577e-01 9.92163e-05 DIIS @DF-RHF iter 4: -2271.99473103142782 -2.28330e-02 9.75730e-06 DIIS @DF-RHF iter 5: -2271.99536059753382 -6.29566e-04 3.42046e-06 DIIS @DF-RHF iter 6: -2271.99545345155366 -9.28540e-05 1.97698e-06 DIIS @DF-RHF iter 7: -2271.99546867035770 -1.52188e-05 7.85467e-07 DIIS @DF-RHF iter 8: -2271.99547211387244 -3.44351e-06 1.55053e-07 DIIS @DF-RHF iter 9: -2271.99547223030095 -1.16429e-07 5.88281e-08 DIIS @DF-RHF iter 10: -2271.99547223841182 -8.11087e-09 2.08448e-08 DIIS @DF-RHF iter 11: -2271.99547224047637 -2.06455e-09 8.36948e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -11.299584 2A -11.299447 3A -11.299419 4A -11.299249 5A -11.299199 6A -11.299174 7A -11.299076 8A -11.299056 9A -11.299014 10A -11.298923 11A -11.298898 12A -11.298848 13A -11.298823 14A -11.298797 15A -11.298790 16A -11.298740 17A -11.298678 18A -11.298633 19A -11.298591 20A -11.298537 21A -11.298513 22A -11.298468 23A -11.298457 24A -11.298442 25A -11.298411 26A -11.298330 27A -11.298221 28A -11.298215 29A -11.298187 30A -11.298179 31A -11.297899 32A -11.297884 33A -11.297787 34A -11.297652 35A -11.297572 36A -11.297530 37A -11.297520 38A -11.297480 39A -11.297452 40A -11.297424 41A -11.297392 42A -11.297313 43A -11.297239 44A -11.297206 45A -11.297186 46A -11.297133 47A -11.297111 48A -11.297085 49A -11.297070 50A -11.296967 51A -11.296911 52A -11.296889 53A -11.296869 54A -11.296815 55A -11.296800 56A -11.296676 57A -11.296586 58A -11.296541 59A -11.296437 60A -11.296390 61A -1.302704 62A -1.278003 63A -1.277882 64A -1.277819 65A -1.230149 66A -1.230105 67A -1.230077 68A -1.230002 69A -1.229953 70A -1.178639 71A -1.178611 72A -1.178548 73A -1.140562 74A -1.140520 75A -1.140386 76A -1.140342 77A -1.074623 78A -1.074573 79A -1.074548 80A -1.074489 81A -1.074476 82A -1.056127 83A -1.056113 84A -1.055975 85A -1.055941 86A -0.987855 87A -0.987517 88A -0.987500 89A -0.987439 90A -0.987361 91A -0.957858 92A -0.957842 93A -0.957662 94A -0.898425 95A -0.898359 96A -0.898318 97A -0.860598 98A -0.860297 99A -0.860158 100A -0.858432 101A -0.858409 102A -0.858252 103A -0.858201 104A -0.858116 105A -0.806708 106A -0.761962 107A -0.761892 108A -0.761845 109A -0.761715 110A -0.741133 111A -0.741051 112A -0.740964 113A -0.740873 114A -0.740778 115A -0.711107 116A -0.711064 117A -0.710893 118A -0.674990 119A -0.674896 120A -0.674861 121A -0.655302 122A -0.646463 123A -0.646372 124A -0.646335 125A -0.646318 126A -0.624209 127A -0.624184 128A -0.624068 129A -0.624016 130A -0.623862 131A -0.623807 132A -0.623751 133A -0.623700 134A -0.608903 135A -0.608852 136A -0.608792 137A -0.608734 138A -0.593580 139A -0.593557 140A -0.593438 141A -0.572333 142A -0.572249 143A -0.572061 144A -0.571900 145A -0.562790 146A -0.562772 147A -0.562747 148A -0.562680 149A -0.562642 150A -0.515162 151A -0.515147 152A -0.515077 153A -0.514985 154A -0.514943 155A -0.502326 156A -0.502315 157A -0.502201 158A -0.502152 159A -0.502094 160A -0.480626 161A -0.480609 162A -0.480570 163A -0.463372 164A -0.463334 165A -0.463174 166A -0.463114 167A -0.364801 168A -0.364767 169A -0.364609 170A -0.364547 171A -0.355279 172A -0.355236 173A -0.355188 174A -0.355098 175A -0.355046 176A -0.289861 177A -0.289554 178A -0.289491 179A -0.289402 180A -0.289329 Virtual: 181A -0.032651 182A -0.032584 183A -0.032389 184A 0.020092 185A 0.027435 186A 0.031487 187A 0.031716 188A 0.031946 189A 0.033243 190A 0.038888 191A 0.042759 192A 0.046241 193A 0.050642 194A 0.054879 195A 0.057324 196A 0.058170 197A 0.061699 198A 0.063800 199A 0.066771 200A 0.068772 201A 0.070879 202A 0.071210 203A 0.072310 204A 0.073348 205A 0.073701 206A 0.074830 207A 0.076509 208A 0.077634 209A 0.078336 210A 0.078972 211A 0.079053 212A 0.079646 213A 0.081239 214A 0.082353 215A 0.084995 216A 0.087593 217A 0.088758 218A 0.089154 219A 0.090618 220A 0.093460 221A 0.095369 222A 0.097264 223A 0.100848 224A 0.101342 225A 0.102887 226A 0.105180 227A 0.107627 228A 0.109370 229A 0.110299 230A 0.112438 231A 0.113279 232A 0.114355 233A 0.117142 234A 0.117568 235A 0.119140 236A 0.120744 237A 0.122672 238A 0.125586 239A 0.126442 240A 0.129532 241A 0.130855 242A 0.132419 243A 0.134984 244A 0.135769 245A 0.136530 246A 0.140369 247A 0.141427 248A 0.142189 249A 0.143500 250A 0.145417 251A 0.146487 252A 0.147404 253A 0.149854 254A 0.151572 255A 0.152685 256A 0.152879 257A 0.156517 258A 0.158469 259A 0.159552 260A 0.160553 261A 0.161435 262A 0.162964 263A 0.163658 264A 0.166767 265A 0.167234 266A 0.167728 267A 0.167754 268A 0.168320 269A 0.169003 270A 0.169353 271A 0.169893 272A 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2.369646 1383A 2.370818 1384A 2.378317 1385A 2.379593 1386A 2.381448 1387A 2.383508 1388A 2.386264 1389A 2.387060 1390A 2.391677 1391A 2.393407 1392A 2.394041 1393A 2.400324 1394A 2.402009 1395A 2.404153 1396A 2.410761 1397A 2.412298 1398A 2.413455 1399A 2.414345 1400A 2.418618 1401A 2.422068 1402A 2.424235 1403A 2.425460 1404A 2.428828 1405A 2.436216 1406A 2.438644 1407A 2.439706 1408A 2.446624 1409A 2.447384 1410A 2.449634 1411A 2.452040 1412A 2.454652 1413A 2.458119 1414A 2.460188 1415A 2.461655 1416A 2.462111 1417A 2.464404 1418A 2.466023 1419A 2.468226 1420A 2.468691 1421A 2.469176 1422A 2.471902 1423A 2.473634 1424A 2.477358 1425A 2.479360 1426A 2.480504 1427A 2.484321 1428A 2.487605 1429A 2.488429 1430A 2.490174 1431A 2.493191 1432A 2.495408 1433A 2.499447 1434A 2.501247 1435A 2.504033 1436A 2.504935 1437A 2.508146 1438A 2.509065 1439A 2.511332 1440A 2.515661 1441A 2.517815 1442A 2.519665 1443A 2.527176 1444A 2.530206 1445A 2.531373 1446A 2.532290 1447A 2.537273 1448A 2.539818 1449A 2.544924 1450A 2.547896 1451A 2.550804 1452A 2.553611 1453A 2.556203 1454A 2.564573 1455A 2.565000 1456A 2.567125 1457A 2.571824 1458A 2.573593 1459A 2.577984 1460A 2.580181 1461A 2.585240 1462A 2.587279 1463A 2.591219 1464A 2.594350 1465A 2.597855 1466A 2.600604 1467A 2.601207 1468A 2.604309 1469A 2.605891 1470A 2.606960 1471A 2.610643 1472A 2.613727 1473A 2.614805 1474A 2.617515 1475A 2.621113 1476A 2.624842 1477A 2.627814 1478A 2.631278 1479A 2.635999 1480A 2.638475 1481A 2.641463 1482A 2.643037 1483A 2.645495 1484A 2.646514 1485A 2.647747 1486A 2.659357 1487A 2.664244 1488A 2.664516 1489A 2.668012 1490A 2.669731 1491A 2.674264 1492A 2.675339 1493A 2.677480 1494A 2.681242 1495A 2.682686 1496A 2.684758 1497A 2.685268 1498A 2.687620 1499A 2.688012 1500A 2.690647 1501A 2.691968 1502A 2.693991 1503A 2.697323 1504A 2.699025 1505A 2.706866 1506A 2.707811 1507A 2.714411 1508A 2.716223 1509A 2.718314 1510A 2.724518 1511A 2.729527 1512A 2.730390 1513A 2.736536 1514A 2.739466 1515A 2.743688 1516A 2.747167 1517A 2.750137 1518A 2.752773 1519A 2.755391 1520A 2.760424 1521A 2.762550 1522A 2.768384 1523A 2.770329 1524A 2.773400 1525A 2.776058 1526A 2.779532 1527A 2.783665 1528A 2.788886 1529A 2.793654 1530A 2.796535 1531A 2.798756 1532A 2.801564 1533A 2.802721 1534A 2.810419 1535A 2.810430 1536A 2.816018 1537A 2.817747 1538A 2.822014 1539A 2.824734 1540A 2.828029 1541A 2.833630 1542A 2.835225 1543A 2.838474 1544A 2.843254 1545A 2.851102 1546A 2.856189 1547A 2.860986 1548A 2.864104 1549A 2.864971 1550A 2.866853 1551A 2.871661 1552A 2.875325 1553A 2.878251 1554A 2.882507 1555A 2.888818 1556A 2.892223 1557A 2.895164 1558A 2.895822 1559A 2.899955 1560A 2.901603 1561A 2.904005 1562A 2.907394 1563A 2.911532 1564A 2.915239 1565A 2.917632 1566A 2.920377 1567A 2.925117 1568A 2.926393 1569A 2.930783 1570A 2.936213 1571A 2.938295 1572A 2.951464 1573A 2.961939 1574A 2.964220 1575A 2.967143 1576A 2.969448 1577A 2.972374 1578A 2.976309 1579A 2.979308 1580A 2.981115 1581A 2.987465 1582A 2.988751 1583A 2.992850 1584A 3.004859 1585A 3.011615 1586A 3.018903 1587A 3.026063 1588A 3.032036 1589A 3.039053 1590A 3.048069 1591A 3.053339 1592A 3.060907 1593A 3.070399 1594A 3.075084 1595A 3.077721 1596A 3.084286 1597A 3.088357 1598A 3.101008 1599A 3.101878 1600A 3.106692 1601A 3.110610 1602A 3.121976 1603A 3.126042 1604A 3.128170 1605A 3.129623 1606A 3.133266 1607A 3.136870 1608A 3.139218 1609A 3.142828 1610A 3.145203 1611A 3.146839 1612A 3.150883 1613A 3.157192 1614A 3.161822 1615A 3.163701 1616A 3.170084 1617A 3.175820 1618A 3.186549 1619A 3.193160 1620A 3.202888 1621A 3.211220 1622A 3.225655 1623A 3.236798 1624A 3.240620 1625A 3.243419 1626A 3.253976 1627A 3.260963 1628A 3.272204 1629A 3.274176 1630A 3.279406 1631A 3.281329 1632A 3.283243 1633A 3.283836 1634A 3.285062 1635A 3.286596 1636A 3.293273 1637A 3.298300 1638A 3.307344 1639A 3.307901 1640A 3.310050 1641A 3.316303 1642A 3.321426 1643A 3.330871 1644A 3.338876 1645A 3.340531 1646A 3.347837 1647A 3.350191 1648A 3.356474 1649A 3.363032 1650A 3.365964 1651A 3.368642 1652A 3.377227 1653A 3.383657 1654A 3.394099 1655A 3.399272 1656A 3.408615 1657A 3.420312 1658A 3.427330 1659A 3.440464 1660A 3.445755 1661A 3.457705 1662A 3.467395 1663A 3.474351 1664A 3.474825 1665A 3.489693 1666A 3.497207 1667A 3.503410 1668A 3.512177 1669A 3.512557 1670A 3.513899 1671A 3.521096 1672A 3.533081 1673A 3.536795 1674A 3.549035 1675A 3.563834 1676A 3.577171 1677A 3.604589 1678A 3.614717 1679A 3.625976 1680A 3.643756 1681A 3.651570 1682A 3.674275 1683A 3.677364 1684A 3.687295 1685A 3.711039 1686A 3.726948 1687A 3.729614 1688A 3.734641 1689A 3.741906 1690A 3.744163 1691A 3.759979 1692A 3.768241 1693A 3.785154 1694A 3.800363 1695A 3.806011 1696A 3.806913 1697A 3.825529 1698A 3.833951 1699A 3.850011 1700A 3.861727 1701A 3.873793 1702A 3.903882 1703A 3.919770 1704A 3.933614 1705A 3.951884 1706A 3.958658 1707A 3.979141 1708A 3.984722 1709A 4.017700 1710A 4.025095 1711A 4.036800 1712A 4.057659 1713A 4.064510 1714A 4.095144 1715A 4.101238 1716A 4.118524 1717A 4.142837 1718A 4.147292 1719A 4.158162 1720A 4.183115 1721A 4.197568 1722A 4.201770 1723A 4.232240 1724A 4.244983 1725A 4.259814 1726A 4.263389 1727A 4.268056 1728A 4.280975 1729A 4.286083 1730A 4.298845 1731A 4.306764 1732A 4.314281 1733A 4.336416 1734A 4.367061 1735A 4.392134 1736A 4.394545 1737A 4.398749 1738A 4.417698 1739A 4.437989 1740A 4.448739 1741A 4.458370 1742A 4.461619 1743A 4.475123 1744A 4.487230 1745A 4.507444 1746A 4.513136 1747A 4.523798 1748A 4.529568 1749A 4.531848 1750A 4.547044 1751A 4.572553 1752A 4.581585 1753A 4.593204 1754A 4.596934 1755A 4.602774 1756A 4.611968 1757A 4.625739 1758A 4.630628 1759A 4.639734 1760A 4.653432 1761A 4.667689 1762A 4.677593 1763A 4.686223 1764A 4.700982 1765A 4.708353 1766A 4.720666 1767A 4.737057 1768A 4.755401 1769A 4.757385 1770A 4.760024 1771A 4.767220 1772A 4.782799 1773A 4.796816 1774A 4.816444 1775A 4.832782 1776A 4.847216 1777A 4.856831 1778A 4.869540 1779A 4.883281 1780A 4.909754 1781A 4.914195 1782A 4.939135 1783A 4.954069 1784A 4.982528 1785A 4.996492 1786A 5.019326 1787A 5.036800 1788A 5.051394 1789A 5.065278 1790A 5.072095 1791A 5.078165 1792A 5.093766 1793A 5.097236 1794A 5.107145 1795A 5.140894 1796A 5.151497 1797A 5.174253 1798A 5.193514 1799A 5.208668 1800A 5.287364 1801A 5.297609 1802A 5.344786 1803A 5.358902 1804A 5.369179 1805A 5.375593 1806A 5.402529 1807A 5.414820 1808A 5.420157 1809A 5.423336 1810A 5.467567 1811A 5.485662 1812A 5.553525 1813A 5.561730 1814A 5.581475 1815A 5.608605 1816A 5.634136 1817A 5.646677 1818A 5.667053 1819A 5.670217 1820A 5.709684 1821A 5.715414 1822A 5.729324 1823A 5.742376 1824A 5.757205 1825A 5.786354 1826A 5.832038 1827A 5.845451 1828A 5.874171 1829A 5.886406 1830A 5.910645 1831A 5.939167 1832A 5.966544 1833A 5.994763 1834A 6.004543 1835A 6.032179 1836A 6.074919 1837A 6.088013 1838A 6.101437 1839A 6.109384 1840A 6.177097 1841A 6.197211 1842A 6.201580 1843A 6.312561 1844A 6.360058 1845A 6.368621 1846A 6.464098 1847A 6.474749 1848A 6.623136 1849A 6.726384 1850A 6.783813 1851A 6.817803 1852A 6.837594 1853A 6.873218 1854A 6.907321 1855A 6.932295 1856A 6.953996 1857A 7.005484 1858A 17.942540 1859A 17.996549 1860A 18.092893 1861A 18.154036 1862A 18.171113 1863A 18.201582 1864A 18.215140 1865A 18.235634 1866A 18.311992 1867A 18.347307 1868A 18.393580 1869A 18.421156 1870A 18.453179 1871A 18.468472 1872A 18.505852 1873A 18.573395 1874A 18.597589 1875A 18.626372 1876A 18.672368 1877A 18.691225 1878A 18.719779 1879A 18.740547 1880A 18.828891 1881A 18.845284 1882A 18.952662 1883A 19.377682 1884A 19.564101 1885A 25.408614 1886A 33.515974 1887A 33.518402 1888A 33.523639 1889A 33.527296 1890A 33.530449 1891A 33.532661 1892A 33.535581 1893A 33.537500 1894A 33.555459 1895A 33.561222 1896A 33.566760 Final Occupation by Irrep: A DOCC [ 180 ] @DF-RHF Final Energy: -2271.99547224047637 => Energetics <= Nuclear Repulsion Energy = 8326.5505074494594737 One-Electron Energy = -19663.9559747154016804 Two-Electron Energy = 9065.4099950254658324 Total Energy = -2271.9954722404763743 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: 1627.7576 Y: -634.8882 Z: 65.4789 Electronic Dipole Moment: [e a0] X: -1627.8154 Y: 634.9255 Z: -65.4811 Dipole Moment: [e a0] X: -0.0579 Y: 0.0373 Z: -0.0022 Total: 0.0689 Dipole Moment: [D] X: -0.1471 Y: 0.0947 Z: -0.0055 Total: 0.1750 *** tstop() called on localhost.localdomain at Fri Oct 2 16:12:51 2020 Module time: user time = 37261.66 seconds = 621.03 minutes system time = 275.39 seconds = 4.59 minutes total time = 2344 seconds = 39.07 minutes Total time: user time = 189331.92 seconds = 3155.53 minutes system time = 1060.33 seconds = 17.67 minutes total time = 11501 seconds = 191.68 minutes Constructing Basis Sets for SAPT... => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1-11 entry O line 188 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 12 entry N line 144 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 13-39, 69-128 entry C line 100 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 40-68 entry H line 30 file /home/lcc09/chenwl/psi4/share/psi4/basis/jun-cc-pvdz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT0 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< exec(content) File "", line 157, in File "/home/lcc09/chenwl/psi4/lib//python3.6/site-packages/psi4/driver/driver.py", line 556, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) File "/home/lcc09/chenwl/psi4/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 3404, in run_sapt e_sapt = core.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn) RuntimeError: Fatal Error: PSIO Error Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1557940846948/work/psi4/src/psi4/libpsio/error.cc on line: 128 The most recent 5 function calls were: psi::PSIO::rw(unsigned long, char*, psi::psio_address, unsigned long, int) Printing out the relevant lines from the Psithon --> Python processed input file: ""","dimer") core.IO.set_default_namespace("dimer") core.set_global_option("SCF_TYPE", "DF") core.set_global_option("FREEZE_CORE", "True") core.set_global_option("BASIS", "jun-cc-pVDZ") --> energy('sapt0') Psi4 stopped on: Friday, 02 October 2020 04:31PM Psi4 wall time for execution: 3:29:55.72 *** Psi4 encountered an error. 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