----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3 release Git: Rev {HEAD} 20e5c7e 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, 26 July 2019 02:28PM Process ID: 344199 Host: localhost.localdomain PSIDATADIR: /home/htsun/software/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 26 ==> Input File <== -------------------------------------------------------------------------- memory 120 gb molecule dimer { 0 1 C -6.60393141 5.10517447 -1.35134612 C -5.42024226 5.48884539 -0.46863047 C -5.35772370 4.58606785 0.74534553 C -6.70499283 4.51929631 1.45588649 C -7.85821776 4.24270465 0.48636369 C -9.26030456 4.42153442 1.06504450 O -4.23019540 5.42031002 -1.20837669 O -4.36649042 5.11540025 1.57536721 O -6.58169184 3.48683904 2.41466360 O -7.78600644 5.18810574 -0.59009556 O -9.61844905 3.46624489 2.01596957 H -6.71566171 5.82754478 -2.17796101 H -5.59706413 6.52192438 -0.11491146 H -5.10659005 3.56158126 0.40550387 H -6.87648702 5.48990519 1.96075269 H -7.76174453 3.21817644 0.09187365 H -9.34444500 5.45861082 1.44932431 H -9.96021833 4.32166657 0.22290965 H -3.50518378 5.22065303 -0.59205392 H -4.24645124 4.53820792 2.34984029 H -9.09339344 3.56616799 2.82374146 C -6.28951684 1.39501090 -5.12115073 C -5.11763955 2.36455585 -4.97559676 C -5.14011791 3.02921627 -3.61530475 C -6.52153781 3.53866147 -3.22240116 C -7.63157489 2.52897925 -3.51044460 C -9.04829137 3.09014875 -3.41376593 O -3.91083991 1.67719258 -5.18083831 O -4.22484609 4.08687432 -3.66690622 O -6.44512856 3.81947012 -1.83704749 O -7.49358876 2.08540582 -4.86644023 O -9.42325265 3.47711062 -2.12543584 H -6.35602121 1.03424839 -6.16168325 H -5.25203241 3.15375454 -5.73904377 H -4.84853421 2.26742667 -2.86464227 H -6.72079295 4.46793375 -3.79094782 H -7.53313553 1.67388772 -2.82283055 H -9.13929285 3.91559730 -4.14879171 H -9.73206838 2.28770493 -3.72529974 H -3.21577873 2.10469847 -4.65269768 H -4.15004137 4.48432860 -2.77790054 H -8.89450699 4.22833550 -1.82046055 C -6.06670880 -3.70792068 -3.74406696 C -4.83532979 -3.12003347 -4.43415696 C -4.85096999 -1.60505017 -4.38778591 C -6.21976497 -1.00341631 -4.69484480 C -7.38147959 -1.74565614 -4.03653125 C -8.76270026 -1.38393017 -4.57886903 O -3.68011176 -3.64337139 -3.83303100 O -3.91412426 -1.14966938 -5.32403457 O -6.15779855 0.33694612 -4.24215902 O -7.23044605 -3.14501600 -4.30696769 O -9.16949284 -0.08022254 -4.28972148 H -6.12273186 -4.79186784 -3.94172220 H -4.89241801 -3.42022480 -5.49764474 H -4.58356840 -1.30011391 -3.35791956 H -6.35618631 -1.02832728 -5.79327978 H -7.36245900 -1.56823729 -2.94941776 H -8.76901353 -1.59934365 -5.66679021 H -9.48222597 -2.06249928 -4.09932212 H -2.96440853 -2.98593323 -3.88087376 H -3.77531716 -0.19516028 -5.17792130 H -8.61121517 0.56840650 -4.74296395 C -6.28045861 -5.07393770 1.36588774 C -4.98683198 -5.37979115 0.61158730 C -4.88868159 -4.57011439 -0.66582867 C -6.19531400 -4.51675650 -1.45190941 C -7.42918382 -4.30377888 -0.57642576 C -8.76280923 -4.57676012 -1.26919960 O -3.89270869 -5.13788485 1.45862794 O -3.89328743 -5.16027331 -1.45230192 O -6.03610739 -3.46210182 -2.38258411 O -7.37941162 -5.24772444 0.50315837 O -9.07605640 -3.67617961 -2.28729686 H -6.41574053 -5.80074527 2.18501891 H -5.02876120 -6.44745167 0.32510293 H -4.63232394 -3.53021614 -0.38321589 H -6.30148978 -5.48152435 -1.98452178 H -7.42789678 -3.27647158 -0.17815138 H -8.75257621 -5.62881493 -1.62011537 H -9.54613695 -4.48784154 -0.50320684 H -3.13000792 -4.85894170 0.92228548 H -3.68279487 -4.55521646 -2.18925191 H -8.45884831 -3.76065307 -3.02942073 C -6.74704264 -1.39245384 5.13810077 C -5.50667841 -2.27551431 5.15496982 C -5.28273863 -2.87776146 3.78434550 C -6.54293494 -3.52476427 3.22404324 C -7.77879133 -2.63315065 3.37665954 C -9.11494209 -3.33385329 3.14133228 O -4.39803673 -1.51774264 5.56153810 O -4.25335577 -3.81426742 3.92312804 O -6.26809559 -3.78081155 1.86095017 O -7.84949139 -2.16867848 4.73290210 O -9.32231098 -3.75071230 1.82736897 H -6.97743281 -1.03121017 6.15479492 H -5.70070861 -3.10048250 5.86633376 H -5.00197682 -2.06056080 3.09180305 H -6.71251812 -4.47594879 3.76558176 H -7.69096922 -1.77524853 2.69081399 H -9.19515495 -4.16579231 3.87043573 H -9.90228097 -2.60451151 3.38092268 H -3.60327519 -1.98513185 5.25938225 H -4.01235147 -4.15541691 3.03885113 H -8.69119935 -4.44170875 1.57535483 C -6.79600137 3.72386399 3.76134856 C -5.60913023 3.22331767 4.57283684 C -5.46102946 1.72856391 4.38691756 C -6.76682210 1.00327416 4.68260247 C -7.94916223 1.63688052 3.94130176 C -9.33172863 1.15537930 4.37726372 O -4.44066151 3.89426819 4.18160011 O -4.43207892 1.32604610 5.23994806 O -6.56397071 -0.33219004 4.26757820 O -7.95297106 3.04898385 4.19958222 O -9.62412570 -0.15868726 4.01343638 H -6.97178552 4.79649918 3.94986125 H -5.83377480 3.42083917 5.63815508 H -5.21517378 1.53564804 3.32534530 H -6.95074048 1.04071605 5.77401127 H -7.83306067 1.45609380 2.86031909 H -9.43006939 1.32850024 5.46846823 H -10.06267429 1.80254938 3.87138628 H -3.69422095 3.35969433 4.50012402 H -4.25515558 0.37705144 5.10963031 H -9.06722680 -0.78821191 4.49551891 -- -2 1 B -1.04254958 0.93022940 0.96032667 B 1.67977387 0.25251739 0.25773646 B 0.85314318 0.82802315 -1.22182973 B -0.82677112 1.24526225 -0.78168496 B 0.86013012 -1.24218213 0.80084792 B -1.65147345 -0.24222783 -0.23843352 B -0.47888861 -0.30803270 -1.58489333 B 1.07286821 -0.92525747 -0.94727691 B 0.50254754 1.59686650 0.35717753 B -0.82139624 -0.81912992 1.23427426 B -0.47329174 -1.58269244 -0.33945709 B 0.50544914 0.31621188 1.60861449 I -1.11937520 -3.60292908 -0.80924525 I 1.92814629 -2.84017687 1.80993880 I -1.89953867 -1.92767177 2.75830271 I 1.10925032 0.71246017 3.65568213 I -2.42065894 2.11233668 2.15207050 I 1.10682405 3.63481290 0.79928675 I 3.80247793 0.57120181 0.57656174 I -1.90359257 2.81446295 -1.82582729 I 1.91139936 1.87779395 -2.80038980 I -1.14636537 -0.70491708 -3.61657474 I 2.40922240 -2.11609431 -2.17576024 I -3.79308483 -0.53550360 -0.53302515 units angstrom no_reorient symmetry c1 } set basis def2-svp set reference rhf set guess sad energy('scf') clean() set scf guess read basis{ assign jun-cc-pvdz assign I myjun-cc-pvdz-pp [myjun-cc-pvdz-pp] spherical **** I 0 S 8 1.00 2.449790D+03 4.190000D-04 3.598080D+02 2.240000D-03 1.440580D+01 3.972230D-01 9.076320D+00 -9.322490D-01 2.088100D+00 9.371380D-01 1.034980D+00 3.920860D-01 3.162840D-01 1.248500D-02 1.217190D-01 -1.329000D-03 S 8 1.00 2.449790D+03 1.750000D-04 3.598080D+02 1.057000D-03 1.440580D+01 1.690000D-01 9.076320D+00 -4.217930D-01 2.088100D+00 6.388640D-01 1.034980D+00 3.201150D-01 3.162840D-01 -8.144280D-01 1.217190D-01 -4.897980D-01 S 1 1.00 3.162840D-01 1.000000D+00 S 1 1.00 1.217190D-01 1.000000D+00 S 1 1.00 4.200000D-02 1.0000000 P 6 1.00 1.953010D+01 5.893400D-02 1.108820D+01 -2.309300D-01 2.715630D+00 6.648010D-01 1.204300D+00 4.506730D-01 3.399450D-01 2.898000D-02 1.108810D-01 -2.889000D-03 P 6 1.00 1.953010D+01 -1.883600D-02 1.108820D+01 8.000600D-02 2.715630D+00 -3.066520D-01 1.204300D+00 -1.475940D-01 3.399450D-01 6.075060D-01 1.108810D-01 5.470490D-01 P 1 1.00 1.108810D-01 1.000000D+00 P 1 1.00 3.380000D-02 1.0000000 D 6 1.00 4.547650D+01 4.266000D-03 1.319280D+01 -1.362500D-02 4.227410D+00 3.097560D-01 1.942800D+00 5.097720D-01 8.397710D-01 2.974610D-01 3.000000D-01 4.016400D-02 D 1 1.00 3.000000D-01 1.000000D+00 **** I 0 I-ECP 4 28 g potential 1 2 1.00000000 0.00000000 s-g potential 3 2 40.03337600 49.98964900 2 17.30057600 281.00655600 2 8.85172000 61.41673900 p-g potential 4 2 15.72014100 67.41623900 2 15.20822200 134.80769600 2 8.29418600 14.56654800 2 7.75394900 28.96842200 d-g potential 4 2 13.81775100 35.53875600 2 13.58780500 53.33975900 2 6.94763000 9.71646600 2 6.96009900 14.97750000 f-g potential 4 2 18.52295000 -20.17661800 2 18.25103500 -26.08807700 2 7.55790100 -0.22043400 2 7.59740400 -0.22164600 **** } set { scf_type DF guess sad freeze_core True } energy('sapt0') E_disp = get_variable('SAPT DISP ENERGY') * psi_hartree2kcalmol E_elst = get_variable('SAPT ELST ENERGY') * psi_hartree2kcalmol E_exch = get_variable('SAPT EXCH ENERGY') * psi_hartree2kcalmol E_ind = get_variable('SAPT IND ENERGY') * psi_hartree2kcalmol E_tot = get_variable('SAPT TOTAL ENERGY') * psi_hartree2kcalmol psi4.print_out("\n") psi4.print_out(" Summary of SAPT result (kcal/mol)\n") psi4.print_out(" Distance E_tot E_elst E_exch E_disp E_ind\n") psi4.print_out("%s %6.3f %10.3f %10.3f %10.3f %10.3f %10.3f\n" % ("R=",E_tot,E_elst,E_exch,E_disp,E_ind)) -------------------------------------------------------------------------- Memory set to 111.759 GiB by Python driver. *** tstart() called on localhost.localdomain *** at Fri Jul 26 14:28:19 2019 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1-6, 22-27, 43-48, 64-69, 85-90, 106-111 entry C line 90 file /home/htsun/software/psi4conda/share/psi4/basis/def2-svp.gbs atoms 7-11, 28-32, 49-53, 70-74, 91-95, 112-116 entry O line 130 file /home/htsun/software/psi4conda/share/psi4/basis/def2-svp.gbs atoms 12-21, 33-42, 54-63, 75-84, 96-105, 117-126 entry H line 15 file /home/htsun/software/psi4conda/share/psi4/basis/def2-svp.gbs atoms 127-138 entry B line 70 file /home/htsun/software/psi4conda/share/psi4/basis/def2-svp.gbs atoms 139-150 entry I line 1687 (ECP: line 2788) file /home/htsun/software/psi4conda/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 26 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -2, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.198741358026 5.105170149507 -1.351354847225 12.000000000000 C -3.015052208026 5.488841069507 -0.468639197225 12.000000000000 C -2.952533648026 4.586063529507 0.745336802775 12.000000000000 C -4.299802778026 4.519291989507 1.455877762775 12.000000000000 C -5.453027708026 4.242700329507 0.486354962775 12.000000000000 C -6.855114508026 4.421530099507 1.065035772775 12.000000000000 O -1.825005348026 5.420305699507 -1.208385417225 15.994914619570 O -1.961300368026 5.115395929507 1.575358482775 15.994914619570 O -4.176501788026 3.486834719507 2.414654872775 15.994914619570 O -5.380816388026 5.188101419507 -0.590104287225 15.994914619570 O -7.213258998026 3.466240569507 2.015960842775 15.994914619570 H -4.310471658026 5.827540459507 -2.177969737225 1.007825032230 H -3.191874078026 6.521920059507 -0.114920187225 1.007825032230 H -2.701399998026 3.561576939507 0.405495142775 1.007825032230 H -4.471296968026 5.489900869507 1.960743962775 1.007825032230 H -5.356554478026 3.218172119507 0.091864922775 1.007825032230 H -6.939254948026 5.458606499507 1.449315582775 1.007825032230 H -7.555028278026 4.321662249507 0.222900922775 1.007825032230 H -1.099993728026 5.220648709507 -0.592062647225 1.007825032230 H -1.841261188026 4.538203599507 2.349831562775 1.007825032230 H -6.688203388026 3.566163669507 2.823732732775 1.007825032230 C -3.884326788026 1.395006579507 -5.121159457225 12.000000000000 C -2.712449498026 2.364551529507 -4.975605487225 12.000000000000 C -2.734927858026 3.029211949507 -3.615313477225 12.000000000000 C -4.116347758026 3.538657149507 -3.222409887225 12.000000000000 C -5.226384838026 2.528974929507 -3.510453327225 12.000000000000 C -6.643101318026 3.090144429507 -3.413774657225 12.000000000000 O -1.505649858026 1.677188259507 -5.180847037225 15.994914619570 O -1.819656038026 4.086869999507 -3.666914947225 15.994914619570 O -4.039938508026 3.819465799507 -1.837056217225 15.994914619570 O -5.088398708026 2.085401499507 -4.866448957225 15.994914619570 O -7.018062598026 3.477106299507 -2.125444567225 15.994914619570 H -3.950831158026 1.034244069507 -6.161691977225 1.007825032230 H -2.846842358026 3.153750219507 -5.739052497225 1.007825032230 H -2.443344158026 2.267422349507 -2.864650997225 1.007825032230 H -4.315602898026 4.467929429507 -3.790956547225 1.007825032230 H -5.127945478026 1.673883399507 -2.822839277225 1.007825032230 H -6.734102798026 3.915592979507 -4.148800437225 1.007825032230 H -7.326878328026 2.287700609507 -3.725308467225 1.007825032230 H -0.810588678026 2.104694149507 -4.652706407225 1.007825032230 H -1.744851318026 4.484324279507 -2.777909267225 1.007825032230 H -6.489316938026 4.228331179507 -1.820469277225 1.007825032230 C -3.661518748026 -3.707925000493 -3.744075687225 12.000000000000 C -2.430139738026 -3.120037790493 -4.434165687225 12.000000000000 C -2.445779938026 -1.605054490493 -4.387794637225 12.000000000000 C -3.814574918026 -1.003420630493 -4.694853527225 12.000000000000 C -4.976289538026 -1.745660460493 -4.036539977225 12.000000000000 C -6.357510208026 -1.383934490493 -4.578877757225 12.000000000000 O -1.274921708026 -3.643375710493 -3.833039727225 15.994914619570 O -1.508934208026 -1.149673700493 -5.324043297225 15.994914619570 O -3.752608498026 0.336941799507 -4.242167747225 15.994914619570 O -4.825255998026 -3.145020320493 -4.306976417225 15.994914619570 O -6.764302788026 -0.080226860493 -4.289730207225 15.994914619570 H -3.717541808026 -4.791872160493 -3.941730927225 1.007825032230 H -2.487227958026 -3.420229120493 -5.497653467225 1.007825032230 H -2.178378348026 -1.300118230493 -3.357928287225 1.007825032230 H -3.950996258026 -1.028331600493 -5.793288507225 1.007825032230 H -4.957268948026 -1.568241610493 -2.949426487225 1.007825032230 H -6.363823478026 -1.599347970493 -5.666798937225 1.007825032230 H -7.077035918026 -2.062503600493 -4.099330847225 1.007825032230 H -0.559218478026 -2.985937550493 -3.880882487225 1.007825032230 H -1.370127108026 -0.195164600493 -5.177930027225 1.007825032230 H -6.206025118026 0.568402179507 -4.742972677225 1.007825032230 C -3.875268558026 -5.073942020493 1.365879012775 12.000000000000 C -2.581641928026 -5.379795470493 0.611578572775 12.000000000000 C -2.483491538026 -4.570118710493 -0.665837397225 12.000000000000 C -3.790123948026 -4.516760820493 -1.451918137225 12.000000000000 C -5.023993768026 -4.303783200493 -0.576434487225 12.000000000000 C -6.357619178026 -4.576764440493 -1.269208327225 12.000000000000 O -1.487518638026 -5.137889170493 1.458619212775 15.994914619570 O -1.488097378026 -5.160277630493 -1.452310647225 15.994914619570 O -3.630917338026 -3.462106140493 -2.382592837225 15.994914619570 O -4.974221568026 -5.247728760493 0.503149642775 15.994914619570 O -6.670866348026 -3.676183930493 -2.287305587225 15.994914619570 H -4.010550478026 -5.800749590493 2.185010182775 1.007825032230 H -2.623571148026 -6.447455990493 0.325094202775 1.007825032230 H -2.227133888026 -3.530220460493 -0.383224617225 1.007825032230 H -3.896299728026 -5.481528670493 -1.984530507225 1.007825032230 H -5.022706728026 -3.276475900493 -0.178160107225 1.007825032230 H -6.347386158026 -5.628819250493 -1.620124097225 1.007825032230 H -7.140946898026 -4.487845860493 -0.503215567225 1.007825032230 H -0.724817868026 -4.858946020493 0.922276752775 1.007825032230 H -1.277604818026 -4.555220780493 -2.189260637225 1.007825032230 H -6.053658258026 -3.760657390493 -3.029429457225 1.007825032230 C -4.341852588026 -1.392458160493 5.138092042775 12.000000000000 C -3.101488358026 -2.275518630493 5.154961092775 12.000000000000 C -2.877548578026 -2.877765780493 3.784336772775 12.000000000000 C -4.137744888026 -3.524768590493 3.224034512775 12.000000000000 C -5.373601278026 -2.633154970493 3.376650812775 12.000000000000 C -6.709752038026 -3.333857610493 3.141323552775 12.000000000000 O -1.992846678026 -1.517746960493 5.561529372775 15.994914619570 O -1.848165718026 -3.814271740493 3.923119312775 15.994914619570 O -3.862905538026 -3.780815870493 1.860941442775 15.994914619570 O -5.444301338026 -2.168682800493 4.732893372775 15.994914619570 O -6.917120928026 -3.750716620493 1.827360242775 15.994914619570 H -4.572242758026 -1.031214490493 6.154786192775 1.007825032230 H -3.295518558026 -3.100486820493 5.866325032775 1.007825032230 H -2.596786768026 -2.060565120493 3.091794322775 1.007825032230 H -4.307328068026 -4.475953110493 3.765573032775 1.007825032230 H -5.285779168026 -1.775252850493 2.690805262775 1.007825032230 H -6.789964898026 -4.165796630493 3.870427002775 1.007825032230 H -7.497090918026 -2.604515830493 3.380913952775 1.007825032230 H -1.198085138026 -1.985136170493 5.259373522775 1.007825032230 H -1.607161418026 -4.155421230493 3.038842402775 1.007825032230 H -6.286009298026 -4.441713070493 1.575346102775 1.007825032230 C -4.390811318026 3.723859669507 3.761339832775 12.000000000000 C -3.203940178026 3.223313349507 4.572828112775 12.000000000000 C -3.055839408026 1.728559589507 4.386908832775 12.000000000000 C -4.361632048026 1.003269839507 4.682593742775 12.000000000000 C -5.543972178026 1.636876199507 3.941293032775 12.000000000000 C -6.926538578026 1.155374979507 4.377254992775 12.000000000000 O -2.035471458026 3.894263869507 4.181591382775 15.994914619570 O -2.026888868026 1.326041779507 5.239939332775 15.994914619570 O -4.158780658026 -0.332194360493 4.267569472775 15.994914619570 O -5.547781008026 3.048979529507 4.199573492775 15.994914619570 O -7.218935648026 -0.158691580493 4.013427652775 15.994914619570 H -4.566595468026 4.796494859507 3.949852522775 1.007825032230 H -3.428584748026 3.420834849507 5.638146352775 1.007825032230 H -2.809983728026 1.535643719507 3.325336572775 1.007825032230 H -4.545550428026 1.040711729507 5.774002542775 1.007825032230 H -5.427870618026 1.456089479507 2.860310362775 1.007825032230 H -7.024879338026 1.328495919507 5.468459502775 1.007825032230 H -7.657484238026 1.802545059507 3.871377552775 1.007825032230 H -1.289030898026 3.359690009507 4.500115292775 1.007825032230 H -1.849965528026 0.377047119507 5.109621582775 1.007825032230 H -6.662036748026 -0.788216230493 4.495510182775 1.007825032230 B 1.362640471974 0.930225079507 0.960317942775 11.009305360000 B 4.084963921974 0.252513069507 0.257727732775 11.009305360000 B 3.258333231974 0.828018829507 -1.221838457225 11.009305360000 B 1.578418931974 1.245257929507 -0.781693687225 11.009305360000 B 3.265320171974 -1.242186450493 0.800839192775 11.009305360000 B 0.753716601974 -0.242232150493 -0.238442247225 11.009305360000 B 1.926301441974 -0.308037020493 -1.584902057225 11.009305360000 B 3.478058261974 -0.925261790493 -0.947285637225 11.009305360000 B 2.907737591974 1.596862179507 0.357168802775 11.009305360000 B 1.583793811974 -0.819134240493 1.234265532775 11.009305360000 B 1.931898311974 -1.582696760493 -0.339465817225 11.009305360000 B 2.910639191974 0.316207559507 1.608605762775 11.009305360000 I 1.285814851974 -3.602933400493 -0.809253977225 126.904471900000 I 4.333336341974 -2.840181190493 1.809930072775 126.904471900000 I 0.505651381974 -1.927676090493 2.758293982775 126.904471900000 I 3.514440371974 0.712455849507 3.655673402775 126.904471900000 I -0.015468888026 2.112332359507 2.152061772775 126.904471900000 I 3.512014101974 3.634808579507 0.799278022775 126.904471900000 I 6.207667981974 0.571197489507 0.576553012775 126.904471900000 I 0.501597481974 2.814458629507 -1.825836017225 126.904471900000 I 4.316589411974 1.877789629507 -2.800398527225 126.904471900000 I 1.258824681974 -0.704921400493 -3.616583467225 126.904471900000 I 4.814412451974 -2.116098630493 -2.175768967225 126.904471900000 I -1.387894778026 -0.535507920493 -0.533033877225 126.904471900000 Running in c1 symmetry. Rotational constants: A = 0.00043 B = 0.00030 C = 0.00030 [cm^-1] Rotational constants: A = 12.91399 B = 8.98971 C = 8.95341 [MHz] Nuclear repulsion = 31988.486780890587397 Charge = -2 Multiplicity = 1 Electrons = 878 Nalpha = 439 Nbeta = 439 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 768 Number of basis function: 1704 Number of Cartesian functions: 1806 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 48 Number of ECP primitives: 348 Number of ECP core electrons: 336 Max angular momentum: 3 => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-6, 22-27, 43-48, 64-69, 85-90, 106-111 entry C line 203 file /home/htsun/software/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 7-11, 28-32, 49-53, 70-74, 91-95, 112-116 entry O line 323 file /home/htsun/software/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 12-21, 33-42, 54-63, 75-84, 96-105, 117-126 entry H line 23 file /home/htsun/software/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 127-138 entry B line 143 file /home/htsun/software/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 139-150 entry I line 4985 file /home/htsun/software/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 1704 1704 0 0 0 0 ------------------------------------------------------- Total 1704 1704 439 439 439 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 80.220 GiB; user supplied 83.819 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 26 Memory [MiB]: 85830 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 62.3430 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP AUX) Blend: DEF2-SVP-JKFIT Number of shells: 2862 Number of basis function: 9606 Number of Cartesian functions: 11970 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 5.3153564305E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -7463.89967933635126 -7.46390e+03 0.00000e+00 @DF-RHF iter 1: -7494.53058908316052 -3.06309e+01 1.31805e-03 DIIS @DF-RHF iter 2: -7495.28144355362656 -7.50854e-01 1.20065e-03 DIIS @DF-RHF iter 3: -7497.31231089360153 -2.03087e+00 4.11009e-04 DIIS @DF-RHF iter 4: -7497.57795817029819 -2.65647e-01 1.16763e-04 DIIS @DF-RHF iter 5: -7497.60100111659267 -2.30429e-02 2.00967e-05 DIIS @DF-RHF iter 6: -7497.60166972838033 -6.68612e-04 5.34783e-06 DIIS @DF-RHF iter 7: -7497.60175045514734 -8.07268e-05 1.80553e-06 DIIS @DF-RHF iter 8: -7497.60175710498334 -6.64984e-06 9.05797e-07 DIIS @DF-RHF iter 9: -7497.60175875373352 -1.64875e-06 3.40808e-07 DIIS @DF-RHF iter 10: -7497.60175902081210 -2.67079e-07 1.01410e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.473617 2A -20.472487 3A -20.470661 4A -20.467800 5A -20.467437 6A -20.465314 7A -20.463525 8A -20.462867 9A -20.460092 10A -20.457995 11A -20.455473 12A -20.453995 13A -20.453014 14A -20.449636 15A -20.449587 16A -20.442771 17A -20.440464 18A -20.436625 19A -20.426809 20A -20.426378 21A -20.426173 22A -20.426153 23A -20.423413 24A -20.422918 25A -20.422502 26A -20.421724 27A -20.421480 28A -20.419419 29A -20.412194 30A -20.411360 31A -11.246911 32A -11.245408 33A -11.244027 34A -11.239685 35A -11.239595 36A -11.236556 37A -11.184965 38A -11.184499 39A -11.182262 40A -11.181439 41A -11.176413 42A -11.176274 43A -11.176087 44A -11.175563 45A -11.174731 46A -11.174376 47A -11.173720 48A -11.173603 49A -11.171411 50A -11.169705 51A -11.169452 52A -11.168294 53A -11.167730 54A -11.167306 55A -11.166062 56A -11.165575 57A -11.165543 58A -11.163588 59A -11.161198 60A -11.160941 61A -11.160112 62A -11.159403 63A -11.157802 64A -11.156644 65A -11.151904 66A -11.151089 67A -7.557042 68A -7.555332 69A -7.555000 70A -7.554037 71A -7.553785 72A -7.553719 73A -7.545649 74A -7.545620 75A -7.545189 76A -7.544853 77A -7.544851 78A -7.543389 79A -7.497759 80A -7.495427 81A -7.494725 82A -7.494434 83A -7.493890 84A -7.493702 85A -7.493566 86A -7.493147 87A -7.493057 88A -7.492685 89A -7.492423 90A -7.491832 91A -5.411570 92A -5.409923 93A -5.409506 94A -5.408570 95A -5.408486 96A -5.408461 97A -5.402487 98A -5.402439 99A -5.400937 100A -5.400644 101A -5.400506 102A -5.400486 103A -5.400453 104A -5.400206 105A -5.400030 106A -5.399701 107A -5.399698 108A -5.399655 109A -5.399261 110A -5.399251 111A -5.399100 112A -5.399006 113A -5.398980 114A -5.398254 115A -5.390918 116A -5.390898 117A -5.390887 118A -5.390850 119A -5.390465 120A -5.390414 121A -5.390121 122A -5.390117 123A -5.390086 124A -5.390078 125A -5.388633 126A -5.388625 127A -2.106806 128A -2.105239 129A -2.104795 130A -2.103873 131A -2.103772 132A -2.103752 133A -2.102635 134A -2.102586 135A -2.101196 136A -2.100813 137A -2.100763 138A -2.100362 139A -2.099861 140A -2.099604 141A -2.099518 142A -2.099435 143A -2.099386 144A -2.099336 145A -2.095734 146A -2.095701 147A -2.095281 148A -2.094953 149A -2.094947 150A -2.093506 151A -2.093288 152A -2.093278 153A -2.091570 154A -2.091563 155A -2.091351 156A -2.091330 157A -2.091320 158A -2.091290 159A -2.091281 160A -2.091273 161A -2.090907 162A -2.090855 163A -2.090568 164A -2.090563 165A -2.090534 166A -2.090522 167A -2.090315 168A -2.090296 169A -2.089930 170A -2.089923 171A -2.089812 172A -2.089807 173A -2.089096 174A -2.089087 175A -2.081542 176A -2.081541 177A -2.081516 178A -2.081514 179A -2.081078 180A -2.081078 181A -2.080738 182A -2.080736 183A -2.080734 184A -2.080732 185A -2.079255 186A -2.079255 187A -1.333000 188A -1.329320 189A -1.326846 190A -1.323485 191A -1.321903 192A -1.317205 193A -1.261226 194A -1.260871 195A -1.257795 196A -1.256745 197A -1.253113 198A -1.252482 199A -1.249817 200A -1.247576 201A -1.244662 202A -1.241309 203A -1.239143 204A -1.234896 205A -1.226786 206A -1.225966 207A -1.225549 208A -1.224448 209A -1.222505 210A -1.221750 211A -1.216919 212A -1.215313 213A -1.213874 214A -1.212190 215A -1.207648 216A -1.205346 217A -0.961286 218A -0.959405 219A -0.956523 220A -0.955403 221A -0.951333 222A -0.946560 223A -0.924987 224A -0.917271 225A -0.915306 226A -0.913281 227A -0.910634 228A -0.909016 229A -0.906649 230A -0.827224 231A -0.824193 232A -0.821785 233A -0.815084 234A -0.814933 235A -0.802398 236A -0.782759 237A -0.780709 238A -0.780446 239A -0.780035 240A -0.767153 241A -0.766344 242A -0.751988 243A -0.750844 244A -0.744730 245A -0.733725 246A -0.733039 247A -0.728831 248A -0.728067 249A -0.725677 250A -0.724998 251A -0.724761 252A -0.724216 253A -0.723923 254A -0.722847 255A -0.722013 256A -0.719282 257A -0.709897 258A -0.709343 259A -0.709098 260A -0.680820 261A -0.679536 262A -0.675967 263A -0.674726 264A -0.673163 265A -0.666328 266A -0.664582 267A -0.664518 268A -0.664282 269A -0.644415 270A -0.635260 271A -0.632457 272A -0.632011 273A -0.629930 274A -0.627309 275A -0.622224 276A -0.619422 277A -0.617426 278A -0.611201 279A -0.609847 280A -0.609497 281A -0.602517 282A -0.599527 283A -0.598349 284A -0.595287 285A -0.594661 286A -0.588616 287A -0.581119 288A -0.580564 289A -0.577088 290A -0.575282 291A -0.573347 292A -0.572350 293A -0.559521 294A -0.556642 295A -0.555641 296A -0.551815 297A -0.548441 298A -0.547867 299A -0.544557 300A -0.542949 301A -0.540838 302A -0.539798 303A -0.537228 304A -0.536012 305A -0.534535 306A -0.523975 307A -0.522953 308A -0.518866 309A -0.517428 310A -0.514198 311A -0.513197 312A -0.507940 313A -0.507208 314A -0.497279 315A -0.494742 316A -0.492136 317A -0.489692 318A -0.488630 319A -0.488059 320A -0.487935 321A -0.487745 322A -0.487495 323A -0.486590 324A -0.484580 325A -0.482710 326A -0.481003 327A -0.477570 328A -0.472925 329A -0.471606 330A -0.469104 331A -0.466611 332A -0.465132 333A -0.463873 334A -0.457664 335A -0.456906 336A -0.455656 337A -0.455144 338A -0.453678 339A -0.450484 340A -0.450012 341A -0.445381 342A -0.444847 343A -0.441553 344A -0.438111 345A -0.433979 346A -0.428939 347A -0.426090 348A -0.423004 349A -0.416614 350A -0.415205 351A -0.413577 352A -0.413024 353A -0.412374 354A -0.409589 355A -0.408202 356A -0.403560 357A -0.402252 358A -0.394626 359A -0.389575 360A -0.388221 361A -0.386572 362A -0.383580 363A -0.382910 364A -0.379085 365A -0.377578 366A -0.374589 367A -0.371783 368A -0.369795 369A -0.367682 370A -0.366622 371A -0.359282 372A -0.358210 373A -0.353762 374A -0.352014 375A -0.350711 376A -0.347393 377A -0.346750 378A -0.340947 379A -0.337003 380A -0.336833 381A -0.335262 382A -0.334213 383A -0.332346 384A -0.332241 385A -0.331597 386A -0.331456 387A -0.330536 388A -0.329638 389A -0.329327 390A -0.328643 391A -0.327864 392A -0.327155 393A -0.326642 394A -0.324956 395A -0.323764 396A -0.319270 397A -0.317965 398A -0.312036 399A -0.309354 400A -0.309147 401A -0.307911 402A -0.304396 403A -0.300285 404A -0.299920 405A -0.299644 406A -0.296989 407A -0.292628 408A -0.291778 409A -0.288504 410A -0.284713 411A -0.255676 412A -0.255097 413A -0.254962 414A -0.254500 415A -0.254148 416A -0.219131 417A -0.218406 418A -0.217859 419A -0.217164 420A -0.216387 421A -0.203456 422A -0.202763 423A -0.201629 424A -0.200321 425A -0.185872 426A -0.185351 427A -0.184439 428A -0.183304 429A -0.182549 430A -0.182393 431A -0.182280 432A -0.177622 433A -0.176072 434A -0.175548 435A -0.175372 436A -0.175032 437A -0.155192 438A -0.154756 439A -0.154246 Virtual: 440A 0.198310 441A 0.273134 442A 0.279962 443A 0.281322 444A 0.285093 445A 0.285797 446A 0.286291 447A 0.286553 448A 0.287404 449A 0.287868 450A 0.288460 451A 0.291172 452A 0.292393 453A 0.298505 454A 0.307602 455A 0.311487 456A 0.319884 457A 0.321403 458A 0.324049 459A 0.324463 460A 0.329035 461A 0.329422 462A 0.331756 463A 0.334826 464A 0.335921 465A 0.338060 466A 0.342100 467A 0.342545 468A 0.345832 469A 0.348372 470A 0.351348 471A 0.351453 472A 0.353259 473A 0.355164 474A 0.356564 475A 0.357457 476A 0.359628 477A 0.360961 478A 0.362802 479A 0.369729 480A 0.371090 481A 0.372630 482A 0.375104 483A 0.375335 484A 0.378020 485A 0.379122 486A 0.381700 487A 0.383659 488A 0.387006 489A 0.391483 490A 0.391668 491A 0.393296 492A 0.395157 493A 0.397128 494A 0.398754 495A 0.402245 496A 0.403512 497A 0.405879 498A 0.409077 499A 0.413110 500A 0.413992 501A 0.416495 502A 0.419283 503A 0.421657 504A 0.423654 505A 0.426610 506A 0.428898 507A 0.430626 508A 0.431899 509A 0.434529 510A 0.435218 511A 0.440268 512A 0.443288 513A 0.444006 514A 0.446728 515A 0.448374 516A 0.448805 517A 0.449582 518A 0.451705 519A 0.454423 520A 0.456824 521A 0.458632 522A 0.460515 523A 0.461583 524A 0.462982 525A 0.464795 526A 0.467338 527A 0.469580 528A 0.471643 529A 0.476553 530A 0.477577 531A 0.480404 532A 0.481183 533A 0.481506 534A 0.484092 535A 0.486220 536A 0.489283 537A 0.490430 538A 0.491928 539A 0.492841 540A 0.494146 541A 0.494611 542A 0.497837 543A 0.498968 544A 0.501046 545A 0.501783 546A 0.504715 547A 0.507181 548A 0.510533 549A 0.510991 550A 0.517964 551A 0.518695 552A 0.520805 553A 0.522700 554A 0.529857 555A 0.530861 556A 0.532170 557A 0.537317 558A 0.539705 559A 0.541661 560A 0.544768 561A 0.548103 562A 0.549066 563A 0.551530 564A 0.553725 565A 0.554319 566A 0.557437 567A 0.559451 568A 0.561963 569A 0.563247 570A 0.563857 571A 0.565127 572A 0.565997 573A 0.568196 574A 0.569547 575A 0.574522 576A 0.575277 577A 0.576582 578A 0.578565 579A 0.579341 580A 0.582170 581A 0.585724 582A 0.587199 583A 0.590928 584A 0.592839 585A 0.593423 586A 0.594113 587A 0.595387 588A 0.597779 589A 0.599181 590A 0.599841 591A 0.601838 592A 0.602849 593A 0.605811 594A 0.605944 595A 0.609155 596A 0.609554 597A 0.613353 598A 0.613450 599A 0.615418 600A 0.621521 601A 0.622689 602A 0.628296 603A 0.629146 604A 0.630801 605A 0.632894 606A 0.640708 607A 0.645566 608A 0.647098 609A 0.649717 610A 0.651855 611A 0.653238 612A 0.654070 613A 0.654722 614A 0.657135 615A 0.661262 616A 0.662721 617A 0.668766 618A 0.669947 619A 0.674834 620A 0.676350 621A 0.681870 622A 0.696000 623A 0.699009 624A 0.699158 625A 0.703719 626A 0.705583 627A 0.707100 628A 0.709721 629A 0.710318 630A 0.711744 631A 0.712810 632A 0.713456 633A 0.715092 634A 0.716838 635A 0.718657 636A 0.721292 637A 0.725531 638A 0.728372 639A 0.730020 640A 0.731286 641A 0.731686 642A 0.733720 643A 0.734655 644A 0.739023 645A 0.743326 646A 0.746151 647A 0.747741 648A 0.752961 649A 0.756098 650A 0.761670 651A 0.763200 652A 0.764643 653A 0.766028 654A 0.767765 655A 0.773853 656A 0.775324 657A 0.776602 658A 0.778782 659A 0.779491 660A 0.783256 661A 0.784655 662A 0.786217 663A 0.786263 664A 0.787017 665A 0.789081 666A 0.789670 667A 0.790270 668A 0.796112 669A 0.797308 670A 0.800459 671A 0.800985 672A 0.804387 673A 0.807615 674A 0.808975 675A 0.813884 676A 0.815230 677A 0.816231 678A 0.817283 679A 0.819077 680A 0.820237 681A 0.822610 682A 0.826200 683A 0.828201 684A 0.829009 685A 0.830345 686A 0.833426 687A 0.834523 688A 0.836761 689A 0.838183 690A 0.839234 691A 0.842770 692A 0.843392 693A 0.845323 694A 0.846448 695A 0.848431 696A 0.849955 697A 0.851538 698A 0.854050 699A 0.855914 700A 0.856987 701A 0.858353 702A 0.861741 703A 0.862339 704A 0.864051 705A 0.867107 706A 0.868535 707A 0.870118 708A 0.870607 709A 0.873507 710A 0.874547 711A 0.877842 712A 0.878408 713A 0.879314 714A 0.880605 715A 0.881256 716A 0.883428 717A 0.883726 718A 0.887660 719A 0.888106 720A 0.889546 721A 0.891239 722A 0.891640 723A 0.894480 724A 0.896412 725A 0.898204 726A 0.898878 727A 0.899634 728A 0.901460 729A 0.902139 730A 0.903712 731A 0.905685 732A 0.909486 733A 0.913226 734A 0.914181 735A 0.915368 736A 0.916336 737A 0.918418 738A 0.921348 739A 0.924348 740A 0.925592 741A 0.926429 742A 0.927312 743A 0.930147 744A 0.931682 745A 0.932515 746A 0.933144 747A 0.935744 748A 0.940705 749A 0.942038 750A 0.942793 751A 0.944845 752A 0.947197 753A 0.949083 754A 0.950248 755A 0.953700 756A 0.956793 757A 0.958242 758A 0.960280 759A 0.960390 760A 0.961997 761A 0.963930 762A 0.965363 763A 0.966715 764A 0.966995 765A 0.969313 766A 0.969577 767A 0.973369 768A 0.974577 769A 0.975855 770A 0.976801 771A 0.978668 772A 0.981470 773A 0.982092 774A 0.983440 775A 0.984260 776A 0.988390 777A 0.990684 778A 0.991700 779A 0.992795 780A 0.994503 781A 0.995771 782A 0.998053 783A 0.999117 784A 0.999955 785A 1.001280 786A 1.003082 787A 1.003521 788A 1.004994 789A 1.005503 790A 1.007402 791A 1.008203 792A 1.009556 793A 1.011117 794A 1.012885 795A 1.014859 796A 1.017096 797A 1.020067 798A 1.021110 799A 1.023089 800A 1.025221 801A 1.025718 802A 1.026665 803A 1.028474 804A 1.030507 805A 1.031120 806A 1.032438 807A 1.033090 808A 1.034387 809A 1.035506 810A 1.036188 811A 1.038218 812A 1.038634 813A 1.039053 814A 1.041580 815A 1.042334 816A 1.045682 817A 1.046637 818A 1.046879 819A 1.047999 820A 1.052186 821A 1.052417 822A 1.053308 823A 1.054411 824A 1.056315 825A 1.056536 826A 1.059867 827A 1.060366 828A 1.061340 829A 1.062927 830A 1.064207 831A 1.065802 832A 1.066146 833A 1.067839 834A 1.068018 835A 1.070376 836A 1.072760 837A 1.073881 838A 1.075151 839A 1.076388 840A 1.079697 841A 1.080479 842A 1.081153 843A 1.085089 844A 1.087605 845A 1.091566 846A 1.093648 847A 1.096021 848A 1.097931 849A 1.099850 850A 1.100839 851A 1.104645 852A 1.106550 853A 1.111813 854A 1.114119 855A 1.115174 856A 1.116904 857A 1.119833 858A 1.120887 859A 1.122275 860A 1.125146 861A 1.126086 862A 1.128935 863A 1.130242 864A 1.132865 865A 1.134143 866A 1.137164 867A 1.138187 868A 1.140384 869A 1.142011 870A 1.143905 871A 1.145687 872A 1.148274 873A 1.148469 874A 1.150712 875A 1.153819 876A 1.156072 877A 1.156899 878A 1.160624 879A 1.162662 880A 1.165686 881A 1.167448 882A 1.169168 883A 1.172910 884A 1.174696 885A 1.179250 886A 1.181115 887A 1.185222 888A 1.188075 889A 1.191624 890A 1.193230 891A 1.204300 892A 1.212010 893A 1.219473 894A 1.220017 895A 1.235559 896A 1.236454 897A 1.238734 898A 1.241624 899A 1.246608 900A 1.256926 901A 1.258534 902A 1.260754 903A 1.261739 904A 1.263176 905A 1.267586 906A 1.271286 907A 1.273354 908A 1.275127 909A 1.276032 910A 1.277162 911A 1.277680 912A 1.278369 913A 1.280719 914A 1.282484 915A 1.284985 916A 1.285505 917A 1.287514 918A 1.289413 919A 1.293059 920A 1.296394 921A 1.298508 922A 1.300523 923A 1.307097 924A 1.308774 925A 1.312374 926A 1.317090 927A 1.324241 928A 1.330013 929A 1.336921 930A 1.340080 931A 1.355738 932A 1.358387 933A 1.358426 934A 1.366152 935A 1.379277 936A 1.387988 937A 1.392871 938A 1.399746 939A 1.402901 940A 1.406860 941A 1.416998 942A 1.422064 943A 1.431586 944A 1.435869 945A 1.441942 946A 1.449369 947A 1.453468 948A 1.459015 949A 1.460254 950A 1.462073 951A 1.469192 952A 1.470091 953A 1.475799 954A 1.480213 955A 1.482671 956A 1.488541 957A 1.491783 958A 1.492775 959A 1.496934 960A 1.506715 961A 1.507368 962A 1.510160 963A 1.512650 964A 1.515807 965A 1.516950 966A 1.517520 967A 1.522295 968A 1.526842 969A 1.527411 970A 1.531112 971A 1.532226 972A 1.532764 973A 1.533302 974A 1.535924 975A 1.537194 976A 1.539180 977A 1.540926 978A 1.544808 979A 1.546769 980A 1.548675 981A 1.549812 982A 1.552106 983A 1.555175 984A 1.557293 985A 1.559970 986A 1.560274 987A 1.564727 988A 1.565456 989A 1.566337 990A 1.569349 991A 1.570938 992A 1.572705 993A 1.575435 994A 1.577118 995A 1.578646 996A 1.580925 997A 1.586461 998A 1.587412 999A 1.590352 1000A 1.591606 1001A 1.593315 1002A 1.596545 1003A 1.598454 1004A 1.601285 1005A 1.602239 1006A 1.609213 1007A 1.610602 1008A 1.612400 1009A 1.616575 1010A 1.621366 1011A 1.623391 1012A 1.624562 1013A 1.627956 1014A 1.629218 1015A 1.633136 1016A 1.635203 1017A 1.638186 1018A 1.640261 1019A 1.643643 1020A 1.645720 1021A 1.646713 1022A 1.647513 1023A 1.649510 1024A 1.650974 1025A 1.653370 1026A 1.655381 1027A 1.656508 1028A 1.660020 1029A 1.661049 1030A 1.663894 1031A 1.666729 1032A 1.669266 1033A 1.676969 1034A 1.684480 1035A 1.686211 1036A 1.692418 1037A 1.696065 1038A 1.698453 1039A 1.700614 1040A 1.702909 1041A 1.704632 1042A 1.707169 1043A 1.711198 1044A 1.713437 1045A 1.715343 1046A 1.715853 1047A 1.720651 1048A 1.726111 1049A 1.727255 1050A 1.728023 1051A 1.730789 1052A 1.731801 1053A 1.735644 1054A 1.736634 1055A 1.738505 1056A 1.740467 1057A 1.742697 1058A 1.743365 1059A 1.745540 1060A 1.746216 1061A 1.750050 1062A 1.751438 1063A 1.754323 1064A 1.763184 1065A 1.764114 1066A 1.765808 1067A 1.766878 1068A 1.773443 1069A 1.777327 1070A 1.779537 1071A 1.780552 1072A 1.782702 1073A 1.783866 1074A 1.809130 1075A 1.812715 1076A 1.815046 1077A 1.816304 1078A 1.818545 1079A 1.822118 1080A 1.827903 1081A 1.830803 1082A 1.838696 1083A 1.843048 1084A 1.844297 1085A 1.850599 1086A 1.852321 1087A 1.853566 1088A 1.856127 1089A 1.858600 1090A 1.860952 1091A 1.861662 1092A 1.864154 1093A 1.865478 1094A 1.867105 1095A 1.867310 1096A 1.867753 1097A 1.869223 1098A 1.869341 1099A 1.873228 1100A 1.875189 1101A 1.881016 1102A 1.884516 1103A 1.887774 1104A 1.888557 1105A 1.890110 1106A 1.895951 1107A 1.896847 1108A 1.900841 1109A 1.907736 1110A 1.910158 1111A 1.914006 1112A 1.916014 1113A 1.921303 1114A 1.928447 1115A 1.930270 1116A 1.931127 1117A 1.938509 1118A 1.940307 1119A 1.947330 1120A 1.952331 1121A 1.952512 1122A 1.955535 1123A 1.957808 1124A 1.961082 1125A 1.963177 1126A 1.964728 1127A 1.967998 1128A 1.969751 1129A 1.974618 1130A 1.976359 1131A 1.978740 1132A 1.985536 1133A 1.991545 1134A 1.992806 1135A 1.996430 1136A 1.997671 1137A 1.998208 1138A 2.001321 1139A 2.002229 1140A 2.005587 1141A 2.010632 1142A 2.012134 1143A 2.027627 1144A 2.033937 1145A 2.035369 1146A 2.041100 1147A 2.042625 1148A 2.048738 1149A 2.050448 1150A 2.053906 1151A 2.054850 1152A 2.056527 1153A 2.056965 1154A 2.059155 1155A 2.060116 1156A 2.061702 1157A 2.063374 1158A 2.065598 1159A 2.070934 1160A 2.072853 1161A 2.073558 1162A 2.079135 1163A 2.080537 1164A 2.081739 1165A 2.082929 1166A 2.083457 1167A 2.085055 1168A 2.087099 1169A 2.090514 1170A 2.092689 1171A 2.096524 1172A 2.098432 1173A 2.099365 1174A 2.099991 1175A 2.105275 1176A 2.105561 1177A 2.107332 1178A 2.110010 1179A 2.113220 1180A 2.114250 1181A 2.121389 1182A 2.130365 1183A 2.131206 1184A 2.133439 1185A 2.137856 1186A 2.141658 1187A 2.148708 1188A 2.151137 1189A 2.151638 1190A 2.158027 1191A 2.158891 1192A 2.162167 1193A 2.165992 1194A 2.167550 1195A 2.171307 1196A 2.179277 1197A 2.182692 1198A 2.185290 1199A 2.188946 1200A 2.190164 1201A 2.193911 1202A 2.194414 1203A 2.198450 1204A 2.205385 1205A 2.212605 1206A 2.213870 1207A 2.214364 1208A 2.217626 1209A 2.218387 1210A 2.219307 1211A 2.220018 1212A 2.221795 1213A 2.223489 1214A 2.224933 1215A 2.225306 1216A 2.227652 1217A 2.229479 1218A 2.229978 1219A 2.230921 1220A 2.232240 1221A 2.233645 1222A 2.234787 1223A 2.237169 1224A 2.238516 1225A 2.239638 1226A 2.240689 1227A 2.241579 1228A 2.242577 1229A 2.244557 1230A 2.244907 1231A 2.248981 1232A 2.249302 1233A 2.250984 1234A 2.251857 1235A 2.253794 1236A 2.254785 1237A 2.255444 1238A 2.257080 1239A 2.258305 1240A 2.259833 1241A 2.260327 1242A 2.261807 1243A 2.280197 1244A 2.286447 1245A 2.288471 1246A 2.290937 1247A 2.294030 1248A 2.297542 1249A 2.298465 1250A 2.301608 1251A 2.303592 1252A 2.306174 1253A 2.309579 1254A 2.310208 1255A 2.312480 1256A 2.313694 1257A 2.315668 1258A 2.317687 1259A 2.317858 1260A 2.320150 1261A 2.321763 1262A 2.324513 1263A 2.328290 1264A 2.329927 1265A 2.334048 1266A 2.336687 1267A 2.337474 1268A 2.337933 1269A 2.339177 1270A 2.339977 1271A 2.345724 1272A 2.347497 1273A 2.348424 1274A 2.349015 1275A 2.354676 1276A 2.356340 1277A 2.357004 1278A 2.359152 1279A 2.360424 1280A 2.361189 1281A 2.362577 1282A 2.363429 1283A 2.365061 1284A 2.366508 1285A 2.371507 1286A 2.372487 1287A 2.374687 1288A 2.376401 1289A 2.376980 1290A 2.379761 1291A 2.384422 1292A 2.385257 1293A 2.388158 1294A 2.394293 1295A 2.395356 1296A 2.397044 1297A 2.398556 1298A 2.398786 1299A 2.399486 1300A 2.400649 1301A 2.410769 1302A 2.412747 1303A 2.415106 1304A 2.419758 1305A 2.423341 1306A 2.424944 1307A 2.426374 1308A 2.427597 1309A 2.432586 1310A 2.434251 1311A 2.434530 1312A 2.436448 1313A 2.438188 1314A 2.439340 1315A 2.442141 1316A 2.443915 1317A 2.445396 1318A 2.446457 1319A 2.448329 1320A 2.450200 1321A 2.451336 1322A 2.452020 1323A 2.456192 1324A 2.458576 1325A 2.460519 1326A 2.461339 1327A 2.469392 1328A 2.471832 1329A 2.482272 1330A 2.486458 1331A 2.494007 1332A 2.495555 1333A 2.500133 1334A 2.507210 1335A 2.510389 1336A 2.514517 1337A 2.521112 1338A 2.532195 1339A 2.535075 1340A 2.538504 1341A 2.547089 1342A 2.553006 1343A 2.554617 1344A 2.563931 1345A 2.570070 1346A 2.574982 1347A 2.577006 1348A 2.579077 1349A 2.580486 1350A 2.583011 1351A 2.583833 1352A 2.584802 1353A 2.594728 1354A 2.596752 1355A 2.603883 1356A 2.604957 1357A 2.613571 1358A 2.615056 1359A 2.620682 1360A 2.624876 1361A 2.629945 1362A 2.634799 1363A 2.644126 1364A 2.653464 1365A 2.655541 1366A 2.656733 1367A 2.670138 1368A 2.672113 1369A 2.675924 1370A 2.677655 1371A 2.679277 1372A 2.683055 1373A 2.686319 1374A 2.688664 1375A 2.691917 1376A 2.692690 1377A 2.693200 1378A 2.696354 1379A 2.703447 1380A 2.707961 1381A 2.714322 1382A 2.717560 1383A 2.720248 1384A 2.722558 1385A 2.724251 1386A 2.726573 1387A 2.746847 1388A 2.750237 1389A 2.752818 1390A 2.754814 1391A 2.756967 1392A 2.757868 1393A 2.760226 1394A 2.764524 1395A 2.766606 1396A 2.783148 1397A 2.784567 1398A 2.792147 1399A 2.799619 1400A 2.801531 1401A 2.802778 1402A 2.819373 1403A 2.820756 1404A 2.825053 1405A 2.826240 1406A 2.827989 1407A 2.829232 1408A 2.829781 1409A 2.831709 1410A 2.832748 1411A 2.838925 1412A 2.841067 1413A 2.847745 1414A 2.850832 1415A 2.851335 1416A 2.858850 1417A 2.860671 1418A 2.865221 1419A 2.867391 1420A 2.870649 1421A 2.872418 1422A 2.875759 1423A 2.879696 1424A 2.880802 1425A 2.886726 1426A 2.889931 1427A 2.893634 1428A 2.899563 1429A 2.922966 1430A 2.923641 1431A 2.930059 1432A 2.938888 1433A 2.939981 1434A 2.946162 1435A 2.949447 1436A 2.953000 1437A 2.956467 1438A 2.957174 1439A 2.960282 1440A 2.961848 1441A 2.983103 1442A 2.985289 1443A 2.991525 1444A 2.997923 1445A 2.999390 1446A 3.000171 1447A 3.011736 1448A 3.019127 1449A 3.026183 1450A 3.034904 1451A 3.042143 1452A 3.045669 1453A 3.062662 1454A 3.065670 1455A 3.067491 1456A 3.068897 1457A 3.070263 1458A 3.071425 1459A 3.112646 1460A 3.116292 1461A 3.121944 1462A 3.124512 1463A 3.125741 1464A 3.129030 1465A 3.193008 1466A 3.198501 1467A 3.202029 1468A 3.204958 1469A 3.207059 1470A 3.210273 1471A 3.223758 1472A 3.228758 1473A 3.229391 1474A 3.233493 1475A 3.235221 1476A 3.240550 1477A 3.257996 1478A 3.263172 1479A 3.267691 1480A 3.275778 1481A 3.276766 1482A 3.285140 1483A 3.306676 1484A 3.312708 1485A 3.314081 1486A 3.317351 1487A 3.320086 1488A 3.322820 1489A 3.327631 1490A 3.331434 1491A 3.334339 1492A 3.338399 1493A 3.340904 1494A 3.349498 1495A 3.355051 1496A 3.359351 1497A 3.360907 1498A 3.361978 1499A 3.363277 1500A 3.364769 1501A 3.365042 1502A 3.367497 1503A 3.370486 1504A 3.378673 1505A 3.381267 1506A 3.382630 1507A 3.386581 1508A 3.389248 1509A 3.394762 1510A 3.403724 1511A 3.406006 1512A 3.408739 1513A 3.425072 1514A 3.425983 1515A 3.436848 1516A 3.442633 1517A 3.443754 1518A 3.445818 1519A 3.447592 1520A 3.451508 1521A 3.452891 1522A 3.456721 1523A 3.461242 1524A 3.462683 1525A 3.464184 1526A 3.465961 1527A 3.466457 1528A 3.470815 1529A 3.472072 1530A 3.480043 1531A 3.481752 1532A 3.486008 1533A 3.489741 1534A 3.493774 1535A 3.495542 1536A 3.500576 1537A 3.502657 1538A 3.508037 1539A 3.511209 1540A 3.516384 1541A 3.519877 1542A 3.521571 1543A 3.522778 1544A 3.525439 1545A 3.526246 1546A 3.527132 1547A 3.535225 1548A 3.538300 1549A 3.552095 1550A 3.553302 1551A 3.555625 1552A 3.560435 1553A 3.562433 1554A 3.565493 1555A 3.566228 1556A 3.573476 1557A 3.574236 1558A 3.584266 1559A 3.586884 1560A 3.589866 1561A 3.597673 1562A 3.598843 1563A 3.605327 1564A 3.608208 1565A 3.609246 1566A 3.612076 1567A 3.612554 1568A 3.613893 1569A 3.615820 1570A 3.619143 1571A 3.621364 1572A 3.629960 1573A 3.638997 1574A 3.653373 1575A 3.654852 1576A 3.663308 1577A 3.667007 1578A 3.668288 1579A 3.674987 1580A 3.676057 1581A 3.677330 1582A 3.678806 1583A 3.680717 1584A 3.681366 1585A 3.683321 1586A 3.687147 1587A 3.688645 1588A 3.691797 1589A 3.693627 1590A 3.695815 1591A 3.709924 1592A 3.713386 1593A 3.716732 1594A 3.719429 1595A 3.721900 1596A 3.728910 1597A 3.864477 1598A 3.866418 1599A 3.866867 1600A 3.868560 1601A 3.870606 1602A 3.872473 1603A 3.879424 1604A 3.888078 1605A 3.889012 1606A 3.895929 1607A 3.900891 1608A 3.906810 1609A 3.929920 1610A 3.933513 1611A 3.934581 1612A 3.935990 1613A 3.936068 1614A 3.937626 1615A 3.941576 1616A 3.943887 1617A 3.945157 1618A 3.948167 1619A 3.949859 1620A 3.951104 1621A 3.984078 1622A 3.990705 1623A 3.993518 1624A 3.996697 1625A 3.999360 1626A 4.004923 1627A 4.071787 1628A 4.079729 1629A 4.080655 1630A 4.083128 1631A 4.088713 1632A 4.091352 1633A 4.121332 1634A 4.124582 1635A 4.129386 1636A 4.134698 1637A 4.135644 1638A 4.146703 1639A 4.312990 1640A 4.317589 1641A 4.325251 1642A 4.331184 1643A 4.344526 1644A 4.346796 1645A 4.348535 1646A 4.354152 1647A 4.356186 1648A 4.363464 1649A 4.366281 1650A 4.368984 1651A 4.374418 1652A 4.383741 1653A 4.388878 1654A 4.390017 1655A 4.393430 1656A 4.399771 1657A 19.309638 1658A 19.311764 1659A 19.312433 1660A 19.313708 1661A 19.387811 1662A 19.398146 1663A 19.404955 1664A 19.453731 1665A 19.459990 1666A 19.518507 1667A 19.536154 1668A 19.561699 1669A 19.574410 1670A 19.626994 1671A 19.631090 1672A 19.670338 1673A 19.674588 1674A 19.683689 1675A 19.697208 1676A 19.732089 1677A 19.772705 1678A 19.786071 1679A 20.033536 1680A 20.043225 1681A 20.060387 1682A 20.091698 1683A 20.096698 1684A 20.289554 1685A 20.294045 1686A 20.299187 1687A 20.370325 1688A 20.382405 1689A 20.405675 1690A 20.413056 1691A 20.419178 1692A 20.439420 1693A 56.657467 1694A 56.820748 1695A 56.827104 1696A 56.865059 1697A 56.940651 1698A 56.945872 1699A 56.950020 1700A 56.955533 1701A 56.962266 1702A 57.017079 1703A 57.030393 1704A 57.078166 Final Occupation by Irrep: A DOCC [ 439 ] @DF-RHF Final Energy: -7497.60175902081210 => Energetics <= Nuclear Repulsion Energy = 31988.4867808905873972 One-Electron Energy = -75644.0331166063842829 Two-Electron Energy = 36157.9445766949866083 Total Energy = -7497.6017590208139154 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: -2361.4292 Y: -0.0503 Z: 0.5962 Electronic Dipole Moment: [e a0] X: 2359.2004 Y: 0.3081 Z: -0.1165 Dipole Moment: [e a0] X: -2.2288 Y: 0.2578 Z: 0.4797 Total: 2.2944 Dipole Moment: [D] X: -5.6651 Y: 0.6552 Z: 1.2192 Total: 5.8318 *** tstop() called on localhost.localdomain at Fri Jul 26 14:56:26 2019 Module time: user time = 23919.48 seconds = 398.66 minutes system time = 2220.82 seconds = 37.01 minutes total time = 1687 seconds = 28.12 minutes Total time: user time = 23919.48 seconds = 398.66 minutes system time = 2220.82 seconds = 37.01 minutes total time = 1687 seconds = 28.12 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4768A17B Role: ORBITAL Keyword: BASIS atoms 1-6, 22-27, 43-48, 64-69, 85-90, 106-111 entry C line 164 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 7-11, 28-32, 49-53, 70-74, 91-95, 112-116 entry O line 232 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 12-21, 33-42, 54-63, 75-84, 96-105, 117-126 entry H line 36 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 127-138 entry B line 130 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 139-150 entry I line 5 (ECP: line 58) inputblock myjun-cc-pvdz-pp !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 26 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -2, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.198741358026 5.105170149507 -1.351354847225 12.000000000000 C -3.015052208026 5.488841069507 -0.468639197225 12.000000000000 C -2.952533648026 4.586063529507 0.745336802775 12.000000000000 C -4.299802778026 4.519291989507 1.455877762775 12.000000000000 C -5.453027708026 4.242700329507 0.486354962775 12.000000000000 C -6.855114508026 4.421530099507 1.065035772775 12.000000000000 O -1.825005348026 5.420305699507 -1.208385417225 15.994914619570 O -1.961300368026 5.115395929507 1.575358482775 15.994914619570 O -4.176501788026 3.486834719507 2.414654872775 15.994914619570 O -5.380816388026 5.188101419507 -0.590104287225 15.994914619570 O -7.213258998026 3.466240569507 2.015960842775 15.994914619570 H -4.310471658026 5.827540459507 -2.177969737225 1.007825032230 H -3.191874078026 6.521920059507 -0.114920187225 1.007825032230 H -2.701399998026 3.561576939507 0.405495142775 1.007825032230 H -4.471296968026 5.489900869507 1.960743962775 1.007825032230 H -5.356554478026 3.218172119507 0.091864922775 1.007825032230 H -6.939254948026 5.458606499507 1.449315582775 1.007825032230 H -7.555028278026 4.321662249507 0.222900922775 1.007825032230 H -1.099993728026 5.220648709507 -0.592062647225 1.007825032230 H -1.841261188026 4.538203599507 2.349831562775 1.007825032230 H -6.688203388026 3.566163669507 2.823732732775 1.007825032230 C -3.884326788026 1.395006579507 -5.121159457225 12.000000000000 C -2.712449498026 2.364551529507 -4.975605487225 12.000000000000 C -2.734927858026 3.029211949507 -3.615313477225 12.000000000000 C -4.116347758026 3.538657149507 -3.222409887225 12.000000000000 C -5.226384838026 2.528974929507 -3.510453327225 12.000000000000 C -6.643101318026 3.090144429507 -3.413774657225 12.000000000000 O -1.505649858026 1.677188259507 -5.180847037225 15.994914619570 O -1.819656038026 4.086869999507 -3.666914947225 15.994914619570 O -4.039938508026 3.819465799507 -1.837056217225 15.994914619570 O -5.088398708026 2.085401499507 -4.866448957225 15.994914619570 O -7.018062598026 3.477106299507 -2.125444567225 15.994914619570 H -3.950831158026 1.034244069507 -6.161691977225 1.007825032230 H -2.846842358026 3.153750219507 -5.739052497225 1.007825032230 H -2.443344158026 2.267422349507 -2.864650997225 1.007825032230 H -4.315602898026 4.467929429507 -3.790956547225 1.007825032230 H -5.127945478026 1.673883399507 -2.822839277225 1.007825032230 H -6.734102798026 3.915592979507 -4.148800437225 1.007825032230 H -7.326878328026 2.287700609507 -3.725308467225 1.007825032230 H -0.810588678026 2.104694149507 -4.652706407225 1.007825032230 H -1.744851318026 4.484324279507 -2.777909267225 1.007825032230 H -6.489316938026 4.228331179507 -1.820469277225 1.007825032230 C -3.661518748026 -3.707925000493 -3.744075687225 12.000000000000 C -2.430139738026 -3.120037790493 -4.434165687225 12.000000000000 C -2.445779938026 -1.605054490493 -4.387794637225 12.000000000000 C -3.814574918026 -1.003420630493 -4.694853527225 12.000000000000 C -4.976289538026 -1.745660460493 -4.036539977225 12.000000000000 C -6.357510208026 -1.383934490493 -4.578877757225 12.000000000000 O -1.274921708026 -3.643375710493 -3.833039727225 15.994914619570 O -1.508934208026 -1.149673700493 -5.324043297225 15.994914619570 O -3.752608498026 0.336941799507 -4.242167747225 15.994914619570 O -4.825255998026 -3.145020320493 -4.306976417225 15.994914619570 O -6.764302788026 -0.080226860493 -4.289730207225 15.994914619570 H -3.717541808026 -4.791872160493 -3.941730927225 1.007825032230 H -2.487227958026 -3.420229120493 -5.497653467225 1.007825032230 H -2.178378348026 -1.300118230493 -3.357928287225 1.007825032230 H -3.950996258026 -1.028331600493 -5.793288507225 1.007825032230 H -4.957268948026 -1.568241610493 -2.949426487225 1.007825032230 H -6.363823478026 -1.599347970493 -5.666798937225 1.007825032230 H -7.077035918026 -2.062503600493 -4.099330847225 1.007825032230 H -0.559218478026 -2.985937550493 -3.880882487225 1.007825032230 H -1.370127108026 -0.195164600493 -5.177930027225 1.007825032230 H -6.206025118026 0.568402179507 -4.742972677225 1.007825032230 C -3.875268558026 -5.073942020493 1.365879012775 12.000000000000 C -2.581641928026 -5.379795470493 0.611578572775 12.000000000000 C -2.483491538026 -4.570118710493 -0.665837397225 12.000000000000 C -3.790123948026 -4.516760820493 -1.451918137225 12.000000000000 C -5.023993768026 -4.303783200493 -0.576434487225 12.000000000000 C -6.357619178026 -4.576764440493 -1.269208327225 12.000000000000 O -1.487518638026 -5.137889170493 1.458619212775 15.994914619570 O -1.488097378026 -5.160277630493 -1.452310647225 15.994914619570 O -3.630917338026 -3.462106140493 -2.382592837225 15.994914619570 O -4.974221568026 -5.247728760493 0.503149642775 15.994914619570 O -6.670866348026 -3.676183930493 -2.287305587225 15.994914619570 H -4.010550478026 -5.800749590493 2.185010182775 1.007825032230 H -2.623571148026 -6.447455990493 0.325094202775 1.007825032230 H -2.227133888026 -3.530220460493 -0.383224617225 1.007825032230 H -3.896299728026 -5.481528670493 -1.984530507225 1.007825032230 H -5.022706728026 -3.276475900493 -0.178160107225 1.007825032230 H -6.347386158026 -5.628819250493 -1.620124097225 1.007825032230 H -7.140946898026 -4.487845860493 -0.503215567225 1.007825032230 H -0.724817868026 -4.858946020493 0.922276752775 1.007825032230 H -1.277604818026 -4.555220780493 -2.189260637225 1.007825032230 H -6.053658258026 -3.760657390493 -3.029429457225 1.007825032230 C -4.341852588026 -1.392458160493 5.138092042775 12.000000000000 C -3.101488358026 -2.275518630493 5.154961092775 12.000000000000 C -2.877548578026 -2.877765780493 3.784336772775 12.000000000000 C -4.137744888026 -3.524768590493 3.224034512775 12.000000000000 C -5.373601278026 -2.633154970493 3.376650812775 12.000000000000 C -6.709752038026 -3.333857610493 3.141323552775 12.000000000000 O -1.992846678026 -1.517746960493 5.561529372775 15.994914619570 O -1.848165718026 -3.814271740493 3.923119312775 15.994914619570 O -3.862905538026 -3.780815870493 1.860941442775 15.994914619570 O -5.444301338026 -2.168682800493 4.732893372775 15.994914619570 O -6.917120928026 -3.750716620493 1.827360242775 15.994914619570 H -4.572242758026 -1.031214490493 6.154786192775 1.007825032230 H -3.295518558026 -3.100486820493 5.866325032775 1.007825032230 H -2.596786768026 -2.060565120493 3.091794322775 1.007825032230 H -4.307328068026 -4.475953110493 3.765573032775 1.007825032230 H -5.285779168026 -1.775252850493 2.690805262775 1.007825032230 H -6.789964898026 -4.165796630493 3.870427002775 1.007825032230 H -7.497090918026 -2.604515830493 3.380913952775 1.007825032230 H -1.198085138026 -1.985136170493 5.259373522775 1.007825032230 H -1.607161418026 -4.155421230493 3.038842402775 1.007825032230 H -6.286009298026 -4.441713070493 1.575346102775 1.007825032230 C -4.390811318026 3.723859669507 3.761339832775 12.000000000000 C -3.203940178026 3.223313349507 4.572828112775 12.000000000000 C -3.055839408026 1.728559589507 4.386908832775 12.000000000000 C -4.361632048026 1.003269839507 4.682593742775 12.000000000000 C -5.543972178026 1.636876199507 3.941293032775 12.000000000000 C -6.926538578026 1.155374979507 4.377254992775 12.000000000000 O -2.035471458026 3.894263869507 4.181591382775 15.994914619570 O -2.026888868026 1.326041779507 5.239939332775 15.994914619570 O -4.158780658026 -0.332194360493 4.267569472775 15.994914619570 O -5.547781008026 3.048979529507 4.199573492775 15.994914619570 O -7.218935648026 -0.158691580493 4.013427652775 15.994914619570 H -4.566595468026 4.796494859507 3.949852522775 1.007825032230 H -3.428584748026 3.420834849507 5.638146352775 1.007825032230 H -2.809983728026 1.535643719507 3.325336572775 1.007825032230 H -4.545550428026 1.040711729507 5.774002542775 1.007825032230 H -5.427870618026 1.456089479507 2.860310362775 1.007825032230 H -7.024879338026 1.328495919507 5.468459502775 1.007825032230 H -7.657484238026 1.802545059507 3.871377552775 1.007825032230 H -1.289030898026 3.359690009507 4.500115292775 1.007825032230 H -1.849965528026 0.377047119507 5.109621582775 1.007825032230 H -6.662036748026 -0.788216230493 4.495510182775 1.007825032230 B 1.362640471974 0.930225079507 0.960317942775 11.009305360000 B 4.084963921974 0.252513069507 0.257727732775 11.009305360000 B 3.258333231974 0.828018829507 -1.221838457225 11.009305360000 B 1.578418931974 1.245257929507 -0.781693687225 11.009305360000 B 3.265320171974 -1.242186450493 0.800839192775 11.009305360000 B 0.753716601974 -0.242232150493 -0.238442247225 11.009305360000 B 1.926301441974 -0.308037020493 -1.584902057225 11.009305360000 B 3.478058261974 -0.925261790493 -0.947285637225 11.009305360000 B 2.907737591974 1.596862179507 0.357168802775 11.009305360000 B 1.583793811974 -0.819134240493 1.234265532775 11.009305360000 B 1.931898311974 -1.582696760493 -0.339465817225 11.009305360000 B 2.910639191974 0.316207559507 1.608605762775 11.009305360000 I 1.285814851974 -3.602933400493 -0.809253977225 126.904471900000 I 4.333336341974 -2.840181190493 1.809930072775 126.904471900000 I 0.505651381974 -1.927676090493 2.758293982775 126.904471900000 I 3.514440371974 0.712455849507 3.655673402775 126.904471900000 I -0.015468888026 2.112332359507 2.152061772775 126.904471900000 I 3.512014101974 3.634808579507 0.799278022775 126.904471900000 I 6.207667981974 0.571197489507 0.576553012775 126.904471900000 I 0.501597481974 2.814458629507 -1.825836017225 126.904471900000 I 4.316589411974 1.877789629507 -2.800398527225 126.904471900000 I 1.258824681974 -0.704921400493 -3.616583467225 126.904471900000 I 4.814412451974 -2.116098630493 -2.175768967225 126.904471900000 I -1.387894778026 -0.535507920493 -0.533033877225 126.904471900000 Running in c1 symmetry. Rotational constants: A = 0.00043 B = 0.00030 C = 0.00030 [cm^-1] Rotational constants: A = 12.91399 B = 8.98971 C = 8.95341 [MHz] Nuclear repulsion = 31988.486780890587397 Charge = -2 Multiplicity = 1 Electrons = 878 Nalpha = 439 Nbeta = 439 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4768A17B Blend: JUN-CC-PVDZ + MYJUN-CC-PVDZ-PP Number of shells: 936 Number of basis function: 2028 Number of Cartesian functions: 2130 Spherical Harmonics?: true Max angular momentum: 2 Core potential: ANONYMOUS4768A17B Number of shells: 60 Number of ECP primitives: 192 Number of ECP core electrons: 336 Max angular momentum: 4 => Loading Basis Set <= Name: (ANONYMOUS4768A17B AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-6, 22-27, 43-48, 64-69, 85-90, 106-111 entry C line 146 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 7-11, 28-32, 49-53, 70-74, 91-95, 112-116 entry O line 258 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 12-21, 33-42, 54-63, 75-84, 96-105, 117-126 entry H line 70 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 127-138 entry B line 90 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 139-150 entry I line 4988 file /home/htsun/software/psi4conda/share/psi4/basis/def2-qzvpp-jkfit.gbs => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1-6, 22-27, 43-48, 64-69, 85-90, 106-111 entry C line 90 file /home/htsun/software/psi4conda/share/psi4/basis/def2-svp.gbs atoms 7-11, 28-32, 49-53, 70-74, 91-95, 112-116 entry O line 130 file /home/htsun/software/psi4conda/share/psi4/basis/def2-svp.gbs atoms 12-21, 33-42, 54-63, 75-84, 96-105, 117-126 entry H line 15 file /home/htsun/software/psi4conda/share/psi4/basis/def2-svp.gbs atoms 127-138 entry B line 70 file /home/htsun/software/psi4conda/share/psi4/basis/def2-svp.gbs atoms 139-150 entry I line 1687 (ECP: line 2788) file /home/htsun/software/psi4conda/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! Reading orbitals from file 180, projecting to new basis. Computing basis projection from DEF2-SVP to ANONYMOUS4768A17B ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 2028 2028 0 0 0 0 ------------------------------------------------------- Total 2028 2028 439 439 439 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 26 Integrals threads: 26 Memory [MiB]: 85830 Algorithm: Disk Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4768A17B AUX) Blend: DEF2-QZVPP-JKFIT + JUN-CC-PVDZ-JKFIT Number of shells: 3198 Number of basis function: 10158 Number of Cartesian functions: 12306 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 6.4057880759E-08. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 3 of 2028 possible MOs eliminated. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -7476.72557023784793 -7.47673e+03 8.03368e-04 @DF-RHF iter 1: -7477.01845020543351 -2.92880e-01 6.63795e-05 DIIS @DF-RHF iter 2: -7477.02977384541464 -1.13236e-02 2.76896e-05 DIIS @DF-RHF iter 3: -7477.03082244627331 -1.04860e-03 1.86385e-05 DIIS @DF-RHF iter 4: -7477.03161129398177 -7.88848e-04 6.89704e-06 DIIS @DF-RHF iter 5: -7477.03174150816631 -1.30214e-04 9.47417e-07 DIIS @DF-RHF iter 6: -7477.03174506617142 -3.55801e-06 3.64531e-07 DIIS @DF-RHF iter 7: -7477.03174551246047 -4.46289e-07 1.07378e-07 DIIS @DF-RHF iter 8: -7477.03174554157977 -2.91193e-08 6.16616e-08 DIIS @DF-RHF iter 9: -7477.03174555097576 -9.39599e-09 1.60474e-08 DIIS @DF-RHF iter 10: -7477.03174555170062 -7.24867e-10 4.59159e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.486516 2A -20.485424 3A -20.483843 4A -20.481148 5A -20.480734 6A -20.478800 7A -20.474960 8A -20.474373 9A -20.471687 10A -20.469830 11A -20.467612 12A -20.467424 13A -20.466050 14A -20.465131 15A -20.464893 16A -20.458973 17A -20.456568 18A -20.453212 19A -20.446041 20A -20.445605 21A -20.445368 22A -20.445139 23A -20.442681 24A -20.442115 25A -20.440520 26A -20.439242 27A -20.438556 28A -20.436469 29A -20.430050 30A -20.429147 31A -11.250915 32A -11.249557 33A -11.248252 34A -11.244257 35A -11.244178 36A -11.241344 37A -11.190988 38A -11.190503 39A -11.188263 40A -11.187466 41A -11.183018 42A -11.182857 43A -11.182621 44A -11.182531 45A -11.181440 46A -11.181148 47A -11.181084 48A -11.180846 49A -11.178257 50A -11.177423 51A -11.176426 52A -11.175610 53A -11.175344 54A -11.173644 55A -11.173524 56A -11.172311 57A -11.171678 58A -11.169914 59A -11.167814 60A -11.167583 61A -11.167389 62A -11.167093 63A -11.165434 64A -11.164326 65A -11.159875 66A -11.159089 67A -7.550905 68A -7.548890 69A -7.548530 70A -7.547620 71A -7.547415 72A -7.547285 73A -7.540129 74A -7.540081 75A -7.539635 76A -7.539298 77A -7.539287 78A -7.538029 79A -7.503425 80A -7.500798 81A -7.499958 82A -7.499730 83A -7.499225 84A -7.499000 85A -7.498918 86A -7.498522 87A -7.498425 88A -7.498064 89A -7.497801 90A -7.497322 91A -5.382053 92A -5.380125 93A -5.379698 94A -5.378814 95A -5.378733 96A -5.378676 97A -5.373199 98A -5.373155 99A -5.371560 100A -5.371512 101A -5.371360 102A -5.371079 103A -5.371042 104A -5.370955 105A -5.370748 106A -5.370737 107A -5.370614 108A -5.370107 109A -5.369762 110A -5.369710 111A -5.369565 112A -5.369531 113A -5.369493 114A -5.369433 115A -5.362326 116A -5.362303 117A -5.362285 118A -5.362246 119A -5.361840 120A -5.361795 121A -5.361489 122A -5.361484 123A -5.361467 124A -5.361450 125A -5.360208 126A -5.360199 127A -2.110954 128A -2.109169 129A -2.108698 130A -2.107831 131A -2.107762 132A -2.107710 133A -2.106789 134A -2.106742 135A -2.105097 136A -2.104703 137A -2.104685 138A -2.104261 139A -2.103805 140A -2.103584 141A -2.103447 142A -2.103388 143A -2.103338 144A -2.103296 145A -2.100560 146A -2.100512 147A -2.100084 148A -2.099755 149A -2.099743 150A -2.098503 151A -2.097491 152A -2.097472 153A -2.096194 154A -2.096170 155A -2.096156 156A -2.096114 157A -2.095725 158A -2.095679 159A -2.095519 160A -2.095505 161A -2.095381 162A -2.095376 163A -2.095356 164A -2.095339 165A -2.095202 166A -2.095177 167A -2.094280 168A -2.094253 169A -2.094111 170A -2.094103 171A -2.093960 172A -2.093946 173A -2.093781 174A -2.093777 175A -2.086509 176A -2.086508 177A -2.086461 178A -2.086459 179A -2.086011 180A -2.086010 181A -2.085668 182A -2.085667 183A -2.085656 184A -2.085655 185A -2.084387 186A -2.084387 187A -1.353223 188A -1.349724 189A -1.347389 190A -1.344138 191A -1.342658 192A -1.338194 193A -1.284597 194A -1.283090 195A -1.281104 196A -1.280188 197A -1.275880 198A -1.275523 199A -1.273729 200A -1.271472 201A -1.268082 202A -1.265414 203A -1.263538 204A -1.259154 205A -1.254030 206A -1.253050 207A -1.252469 208A -1.251494 209A -1.249789 210A -1.248693 211A -1.243327 212A -1.241662 213A -1.240217 214A -1.238563 215A -1.234417 216A -1.232264 217A -0.974174 218A -0.972821 219A -0.969915 220A -0.969030 221A -0.965170 222A -0.960938 223A -0.936571 224A -0.931004 225A -0.928850 226A -0.927019 227A -0.924440 228A -0.923027 229A -0.920952 230A -0.840566 231A -0.837415 232A -0.835319 233A -0.827767 234A -0.827687 235A -0.814951 236A -0.793648 237A -0.790173 238A -0.789931 239A -0.789530 240A -0.777850 241A -0.777093 242A -0.761257 243A -0.760472 244A -0.753616 245A -0.743012 246A -0.738921 247A -0.738433 248A -0.737509 249A -0.733885 250A -0.732740 251A -0.732192 252A -0.731531 253A -0.731084 254A -0.730487 255A -0.730038 256A -0.729596 257A -0.716443 258A -0.715924 259A -0.715768 260A -0.687741 261A -0.686210 262A -0.682453 263A -0.680974 264A -0.680412 265A -0.672766 266A -0.672353 267A -0.672248 268A -0.672051 269A -0.646960 270A -0.637976 271A -0.634885 272A -0.633576 273A -0.631261 274A -0.628666 275A -0.624520 276A -0.621835 277A -0.619801 278A -0.613395 279A -0.612619 280A -0.612381 281A -0.605037 282A -0.601971 283A -0.601054 284A -0.597912 285A -0.597384 286A -0.590671 287A -0.584206 288A -0.583611 289A -0.579702 290A -0.578021 291A -0.575917 292A -0.575321 293A -0.560850 294A -0.558226 295A -0.557225 296A -0.554071 297A -0.550779 298A -0.549939 299A -0.546233 300A -0.544792 301A -0.542750 302A -0.541442 303A -0.539617 304A -0.538893 305A -0.537087 306A -0.526663 307A -0.525768 308A -0.521895 309A -0.520421 310A -0.516611 311A -0.514891 312A -0.508674 313A -0.507948 314A -0.498887 315A -0.496272 316A -0.495300 317A -0.495104 318A -0.494945 319A -0.494871 320A -0.494613 321A -0.493694 322A -0.491352 323A -0.489322 324A -0.486231 325A -0.484826 326A -0.483202 327A -0.479703 328A -0.474605 329A -0.473460 330A -0.470856 331A -0.468097 332A -0.467163 333A -0.465880 334A -0.459818 335A -0.458285 336A -0.457175 337A -0.456621 338A -0.455450 339A -0.452076 340A -0.450086 341A -0.447070 342A -0.446682 343A -0.443036 344A -0.439752 345A -0.436308 346A -0.431150 347A -0.428056 348A -0.425459 349A -0.420308 350A -0.418074 351A -0.415609 352A -0.415001 353A -0.414613 354A -0.411907 355A -0.410994 356A -0.405755 357A -0.404657 358A -0.397278 359A -0.390515 360A -0.389759 361A -0.387807 362A -0.386117 363A -0.385458 364A -0.383051 365A -0.379157 366A -0.376235 367A -0.374328 368A -0.372268 369A -0.369767 370A -0.369030 371A -0.360333 372A -0.359265 373A -0.354875 374A -0.353691 375A -0.352195 376A -0.348849 377A -0.347956 378A -0.342545 379A -0.338830 380A -0.338614 381A -0.337208 382A -0.336491 383A -0.335036 384A -0.334907 385A -0.334470 386A -0.334138 387A -0.333256 388A -0.332360 389A -0.332113 390A -0.331565 391A -0.330509 392A -0.330015 393A -0.328874 394A -0.326799 395A -0.325871 396A -0.320512 397A -0.319313 398A -0.313597 399A -0.312823 400A -0.312560 401A -0.311305 402A -0.308364 403A -0.305522 404A -0.305403 405A -0.302114 406A -0.298142 407A -0.294574 408A -0.292570 409A -0.289734 410A -0.285821 411A -0.259604 412A -0.258959 413A -0.258790 414A -0.258368 415A -0.258017 416A -0.224826 417A -0.224150 418A -0.223639 419A -0.223016 420A -0.222219 421A -0.209305 422A -0.208672 423A -0.207532 424A -0.206192 425A -0.192167 426A -0.191651 427A -0.190749 428A -0.187909 429A -0.187161 430A -0.186984 431A -0.186886 432A -0.183513 433A -0.182190 434A -0.181669 435A -0.181490 436A -0.181140 437A -0.161234 438A -0.160812 439A -0.160318 Virtual: 440A 0.148914 441A 0.152301 442A 0.153409 443A 0.159234 444A 0.159348 445A 0.161428 446A 0.165501 447A 0.166429 448A 0.167377 449A 0.169724 450A 0.170835 451A 0.173696 452A 0.174278 453A 0.178744 454A 0.179254 455A 0.181581 456A 0.187100 457A 0.187622 458A 0.192965 459A 0.193706 460A 0.195169 461A 0.196281 462A 0.197086 463A 0.197970 464A 0.202270 465A 0.203716 466A 0.207741 467A 0.208422 468A 0.209620 469A 0.209877 470A 0.211817 471A 0.214756 472A 0.216646 473A 0.220232 474A 0.221000 475A 0.221668 476A 0.224986 477A 0.225233 478A 0.228052 479A 0.230895 480A 0.231874 481A 0.232800 482A 0.235448 483A 0.237394 484A 0.240059 485A 0.241072 486A 0.241590 487A 0.243210 488A 0.245134 489A 0.245621 490A 0.247397 491A 0.250266 492A 0.253123 493A 0.253930 494A 0.254676 495A 0.255594 496A 0.257289 497A 0.258430 498A 0.259988 499A 0.261035 500A 0.261368 501A 0.264137 502A 0.265783 503A 0.267972 504A 0.270921 505A 0.271213 506A 0.273411 507A 0.275637 508A 0.277793 509A 0.278022 510A 0.279424 511A 0.280196 512A 0.280880 513A 0.281768 514A 0.282155 515A 0.283058 516A 0.284098 517A 0.285274 518A 0.287363 519A 0.288572 520A 0.290536 521A 0.291597 522A 0.294133 523A 0.294957 524A 0.295219 525A 0.296757 526A 0.297268 527A 0.298970 528A 0.301712 529A 0.303379 530A 0.304483 531A 0.306085 532A 0.306880 533A 0.308055 534A 0.308891 535A 0.310377 536A 0.312241 537A 0.313024 538A 0.313836 539A 0.315233 540A 0.315929 541A 0.317273 542A 0.317548 543A 0.319311 544A 0.319865 545A 0.320626 546A 0.322877 547A 0.324087 548A 0.324370 549A 0.326672 550A 0.327498 551A 0.328930 552A 0.329296 553A 0.330007 554A 0.330211 555A 0.332125 556A 0.332704 557A 0.334352 558A 0.334753 559A 0.335413 560A 0.336131 561A 0.336373 562A 0.338240 563A 0.338608 564A 0.339902 565A 0.341867 566A 0.342792 567A 0.343293 568A 0.344904 569A 0.345398 570A 0.346651 571A 0.347224 572A 0.347811 573A 0.348124 574A 0.348667 575A 0.349644 576A 0.350288 577A 0.350717 578A 0.351345 579A 0.352204 580A 0.353884 581A 0.354297 582A 0.354737 583A 0.355913 584A 0.355999 585A 0.357368 586A 0.358679 587A 0.359803 588A 0.361655 589A 0.361920 590A 0.362927 591A 0.364516 592A 0.364704 593A 0.364986 594A 0.368103 595A 0.368952 596A 0.369454 597A 0.370354 598A 0.371489 599A 0.372039 600A 0.372279 601A 0.373835 602A 0.375048 603A 0.375829 604A 0.376416 605A 0.377484 606A 0.380064 607A 0.380349 608A 0.380664 609A 0.381936 610A 0.382631 611A 0.383588 612A 0.384898 613A 0.385717 614A 0.386111 615A 0.387111 616A 0.387291 617A 0.387967 618A 0.388922 619A 0.391334 620A 0.393380 621A 0.394267 622A 0.395063 623A 0.396737 624A 0.398120 625A 0.398680 626A 0.399915 627A 0.401520 628A 0.402417 629A 0.404617 630A 0.405402 631A 0.406375 632A 0.407523 633A 0.409154 634A 0.410065 635A 0.411248 636A 0.411977 637A 0.413414 638A 0.415526 639A 0.417008 640A 0.417507 641A 0.419089 642A 0.420217 643A 0.420975 644A 0.422093 645A 0.424057 646A 0.425767 647A 0.426618 648A 0.428754 649A 0.429490 650A 0.430428 651A 0.430883 652A 0.432193 653A 0.433054 654A 0.434505 655A 0.435849 656A 0.436137 657A 0.438599 658A 0.439062 659A 0.439282 660A 0.441543 661A 0.442767 662A 0.443112 663A 0.443443 664A 0.444759 665A 0.446979 666A 0.447899 667A 0.448350 668A 0.449610 669A 0.451122 670A 0.451493 671A 0.453609 672A 0.454305 673A 0.454813 674A 0.456339 675A 0.457150 676A 0.457743 677A 0.459413 678A 0.459927 679A 0.460769 680A 0.461656 681A 0.462354 682A 0.464190 683A 0.465340 684A 0.465492 685A 0.467134 686A 0.469182 687A 0.470040 688A 0.471423 689A 0.472205 690A 0.472835 691A 0.473276 692A 0.474821 693A 0.475987 694A 0.476258 695A 0.478155 696A 0.478633 697A 0.479997 698A 0.482320 699A 0.482546 700A 0.483991 701A 0.484480 702A 0.486957 703A 0.488933 704A 0.490124 705A 0.491052 706A 0.491780 707A 0.492230 708A 0.492889 709A 0.493786 710A 0.494917 711A 0.495806 712A 0.496212 713A 0.497957 714A 0.499131 715A 0.499977 716A 0.501313 717A 0.502235 718A 0.503411 719A 0.504321 720A 0.504895 721A 0.506632 722A 0.507153 723A 0.508763 724A 0.509484 725A 0.510431 726A 0.512853 727A 0.513193 728A 0.516358 729A 0.516471 730A 0.517417 731A 0.518380 732A 0.519856 733A 0.520364 734A 0.520795 735A 0.522547 736A 0.523631 737A 0.524736 738A 0.525447 739A 0.526564 740A 0.526937 741A 0.528551 742A 0.528937 743A 0.529696 744A 0.531672 745A 0.532160 746A 0.532570 747A 0.534445 748A 0.535096 749A 0.535258 750A 0.537922 751A 0.539378 752A 0.541069 753A 0.541511 754A 0.543704 755A 0.544546 756A 0.545036 757A 0.545452 758A 0.546003 759A 0.547031 760A 0.547769 761A 0.549883 762A 0.550147 763A 0.551017 764A 0.553117 765A 0.553291 766A 0.553646 767A 0.554670 768A 0.555624 769A 0.556538 770A 0.557630 771A 0.558976 772A 0.559766 773A 0.560698 774A 0.562693 775A 0.563229 776A 0.564370 777A 0.565318 778A 0.566274 779A 0.566610 780A 0.567289 781A 0.568355 782A 0.569003 783A 0.570265 784A 0.570988 785A 0.571510 786A 0.572730 787A 0.573520 788A 0.574097 789A 0.574951 790A 0.576467 791A 0.578571 792A 0.580636 793A 0.581367 794A 0.582605 795A 0.583483 796A 0.584508 797A 0.585012 798A 0.587365 799A 0.589200 800A 0.590363 801A 0.592254 802A 0.593355 803A 0.594769 804A 0.595653 805A 0.596736 806A 0.597561 807A 0.599542 808A 0.600819 809A 0.601231 810A 0.602999 811A 0.606296 812A 0.606892 813A 0.607859 814A 0.609640 815A 0.610264 816A 0.610704 817A 0.612761 818A 0.613133 819A 0.613663 820A 0.615777 821A 0.616137 822A 0.617148 823A 0.618813 824A 0.619662 825A 0.620433 826A 0.623579 827A 0.624076 828A 0.624852 829A 0.626574 830A 0.627400 831A 0.628075 832A 0.630242 833A 0.630551 834A 0.631737 835A 0.632800 836A 0.633985 837A 0.635235 838A 0.636181 839A 0.636859 840A 0.638400 841A 0.639264 842A 0.639978 843A 0.641777 844A 0.643156 845A 0.645053 846A 0.647218 847A 0.647527 848A 0.648137 849A 0.649833 850A 0.651018 851A 0.652411 852A 0.653749 853A 0.655797 854A 0.656663 855A 0.658204 856A 0.659948 857A 0.660117 858A 0.661335 859A 0.663191 860A 0.663924 861A 0.664156 862A 0.666117 863A 0.667079 864A 0.667568 865A 0.669169 866A 0.671626 867A 0.672870 868A 0.673866 869A 0.674615 870A 0.675576 871A 0.677936 872A 0.678668 873A 0.680734 874A 0.681937 875A 0.683935 876A 0.685253 877A 0.685672 878A 0.687047 879A 0.688875 880A 0.691211 881A 0.692792 882A 0.693316 883A 0.695256 884A 0.696360 885A 0.696823 886A 0.698386 887A 0.699567 888A 0.700617 889A 0.701133 890A 0.702259 891A 0.703024 892A 0.703421 893A 0.705443 894A 0.706744 895A 0.708664 896A 0.710141 897A 0.711514 898A 0.713220 899A 0.714433 900A 0.715492 901A 0.716575 902A 0.717385 903A 0.719437 904A 0.720254 905A 0.724040 906A 0.724781 907A 0.726163 908A 0.728559 909A 0.730695 910A 0.733885 911A 0.734357 912A 0.736491 913A 0.737546 914A 0.738050 915A 0.739766 916A 0.741328 917A 0.742807 918A 0.743925 919A 0.746939 920A 0.748904 921A 0.749368 922A 0.751227 923A 0.754190 924A 0.755918 925A 0.758231 926A 0.760216 927A 0.760454 928A 0.761893 929A 0.763643 930A 0.766382 931A 0.768337 932A 0.769804 933A 0.771256 934A 0.772081 935A 0.776422 936A 0.778012 937A 0.778383 938A 0.782036 939A 0.782776 940A 0.784489 941A 0.786422 942A 0.788462 943A 0.788903 944A 0.790792 945A 0.791289 946A 0.793210 947A 0.793661 948A 0.796985 949A 0.799219 950A 0.799935 951A 0.800941 952A 0.801998 953A 0.804218 954A 0.807126 955A 0.807399 956A 0.808569 957A 0.810474 958A 0.811860 959A 0.812381 960A 0.816460 961A 0.817792 962A 0.819709 963A 0.822283 964A 0.823518 965A 0.826114 966A 0.826463 967A 0.828878 968A 0.829411 969A 0.829955 970A 0.831697 971A 0.835284 972A 0.836763 973A 0.839901 974A 0.842379 975A 0.843309 976A 0.846241 977A 0.847343 978A 0.847811 979A 0.851829 980A 0.855118 981A 0.857835 982A 0.858919 983A 0.860630 984A 0.861353 985A 0.861961 986A 0.866346 987A 0.867973 988A 0.870711 989A 0.871999 990A 0.873617 991A 0.876316 992A 0.877800 993A 0.879126 994A 0.882024 995A 0.887502 996A 0.887774 997A 0.890740 998A 0.893315 999A 0.894701 1000A 0.898513 1001A 0.902864 1002A 0.904253 1003A 0.907133 1004A 0.912861 1005A 0.916360 1006A 0.920366 1007A 0.923489 1008A 0.933305 1009A 0.934686 1010A 0.940201 1011A 0.943885 1012A 0.948028 1013A 0.949702 1014A 0.955851 1015A 0.956434 1016A 0.959435 1017A 0.962364 1018A 0.964982 1019A 0.966185 1020A 0.967909 1021A 0.972257 1022A 0.973482 1023A 0.975115 1024A 0.976977 1025A 0.978867 1026A 0.978944 1027A 0.982112 1028A 0.984566 1029A 0.984955 1030A 0.987632 1031A 0.990752 1032A 0.993185 1033A 0.996649 1034A 0.999007 1035A 1.001368 1036A 1.003979 1037A 1.007908 1038A 1.008922 1039A 1.010175 1040A 1.012398 1041A 1.015308 1042A 1.017248 1043A 1.020389 1044A 1.022512 1045A 1.025869 1046A 1.026975 1047A 1.030270 1048A 1.031164 1049A 1.032154 1050A 1.033566 1051A 1.035397 1052A 1.038893 1053A 1.042161 1054A 1.043242 1055A 1.045145 1056A 1.045632 1057A 1.047688 1058A 1.049132 1059A 1.050936 1060A 1.052201 1061A 1.053749 1062A 1.055459 1063A 1.057134 1064A 1.058091 1065A 1.063280 1066A 1.066049 1067A 1.067250 1068A 1.068309 1069A 1.070141 1070A 1.070324 1071A 1.073183 1072A 1.075175 1073A 1.077327 1074A 1.078618 1075A 1.080911 1076A 1.082698 1077A 1.083477 1078A 1.084511 1079A 1.087106 1080A 1.087364 1081A 1.089675 1082A 1.090959 1083A 1.092778 1084A 1.096327 1085A 1.098252 1086A 1.099199 1087A 1.100775 1088A 1.101568 1089A 1.103032 1090A 1.106142 1091A 1.107865 1092A 1.109985 1093A 1.111484 1094A 1.114630 1095A 1.115495 1096A 1.115831 1097A 1.117282 1098A 1.118052 1099A 1.120245 1100A 1.122203 1101A 1.123657 1102A 1.127374 1103A 1.128391 1104A 1.129137 1105A 1.130247 1106A 1.131782 1107A 1.135513 1108A 1.136226 1109A 1.136475 1110A 1.137309 1111A 1.138946 1112A 1.141728 1113A 1.144056 1114A 1.145898 1115A 1.146619 1116A 1.148015 1117A 1.150071 1118A 1.151940 1119A 1.153662 1120A 1.154467 1121A 1.157133 1122A 1.159063 1123A 1.161663 1124A 1.165419 1125A 1.166451 1126A 1.167650 1127A 1.168717 1128A 1.169744 1129A 1.171970 1130A 1.172840 1131A 1.174385 1132A 1.175765 1133A 1.177061 1134A 1.178113 1135A 1.179715 1136A 1.180468 1137A 1.182781 1138A 1.183935 1139A 1.185176 1140A 1.185757 1141A 1.186882 1142A 1.189199 1143A 1.189895 1144A 1.191532 1145A 1.191762 1146A 1.194428 1147A 1.195473 1148A 1.197142 1149A 1.199737 1150A 1.202303 1151A 1.203323 1152A 1.205180 1153A 1.206380 1154A 1.207772 1155A 1.209368 1156A 1.210337 1157A 1.211912 1158A 1.212590 1159A 1.214485 1160A 1.216058 1161A 1.217169 1162A 1.220086 1163A 1.221123 1164A 1.222442 1165A 1.224992 1166A 1.226807 1167A 1.227740 1168A 1.229592 1169A 1.233008 1170A 1.235090 1171A 1.237594 1172A 1.238557 1173A 1.239866 1174A 1.239969 1175A 1.244278 1176A 1.246538 1177A 1.248695 1178A 1.251233 1179A 1.253541 1180A 1.256038 1181A 1.258089 1182A 1.260662 1183A 1.262184 1184A 1.265045 1185A 1.265312 1186A 1.267704 1187A 1.272312 1188A 1.273080 1189A 1.275658 1190A 1.277005 1191A 1.278335 1192A 1.280713 1193A 1.284677 1194A 1.286158 1195A 1.287626 1196A 1.289465 1197A 1.289882 1198A 1.291965 1199A 1.292883 1200A 1.293970 1201A 1.295582 1202A 1.297327 1203A 1.297741 1204A 1.300685 1205A 1.301221 1206A 1.303315 1207A 1.305294 1208A 1.305520 1209A 1.306427 1210A 1.308198 1211A 1.311134 1212A 1.313762 1213A 1.318137 1214A 1.320653 1215A 1.322037 1216A 1.324929 1217A 1.328122 1218A 1.332257 1219A 1.333606 1220A 1.334784 1221A 1.337508 1222A 1.339586 1223A 1.341473 1224A 1.345110 1225A 1.348078 1226A 1.349939 1227A 1.352546 1228A 1.352692 1229A 1.354122 1230A 1.355557 1231A 1.359198 1232A 1.361136 1233A 1.363211 1234A 1.364123 1235A 1.367135 1236A 1.371265 1237A 1.373853 1238A 1.374904 1239A 1.377599 1240A 1.378524 1241A 1.381645 1242A 1.382603 1243A 1.387329 1244A 1.389382 1245A 1.391331 1246A 1.392411 1247A 1.397156 1248A 1.398247 1249A 1.401287 1250A 1.404047 1251A 1.409012 1252A 1.410244 1253A 1.412502 1254A 1.416111 1255A 1.417094 1256A 1.420017 1257A 1.421590 1258A 1.425118 1259A 1.425303 1260A 1.431772 1261A 1.432545 1262A 1.434536 1263A 1.436209 1264A 1.437223 1265A 1.445415 1266A 1.446101 1267A 1.447134 1268A 1.450317 1269A 1.454796 1270A 1.467484 1271A 1.468137 1272A 1.471019 1273A 1.474002 1274A 1.475856 1275A 1.480576 1276A 1.482520 1277A 1.487664 1278A 1.490644 1279A 1.496269 1280A 1.499243 1281A 1.499327 1282A 1.503622 1283A 1.509199 1284A 1.510190 1285A 1.511938 1286A 1.517002 1287A 1.518814 1288A 1.522234 1289A 1.528143 1290A 1.531987 1291A 1.534950 1292A 1.536489 1293A 1.540021 1294A 1.547361 1295A 1.550064 1296A 1.554518 1297A 1.555116 1298A 1.556868 1299A 1.561511 1300A 1.561973 1301A 1.564120 1302A 1.567067 1303A 1.571280 1304A 1.574750 1305A 1.580008 1306A 1.586823 1307A 1.590716 1308A 1.595257 1309A 1.596009 1310A 1.602606 1311A 1.604949 1312A 1.607286 1313A 1.611330 1314A 1.612166 1315A 1.613850 1316A 1.615346 1317A 1.618613 1318A 1.622691 1319A 1.625817 1320A 1.628332 1321A 1.629531 1322A 1.631458 1323A 1.634940 1324A 1.639822 1325A 1.642376 1326A 1.643423 1327A 1.645086 1328A 1.649399 1329A 1.651015 1330A 1.654719 1331A 1.655112 1332A 1.657100 1333A 1.659762 1334A 1.661517 1335A 1.663710 1336A 1.667831 1337A 1.669596 1338A 1.673557 1339A 1.674270 1340A 1.676215 1341A 1.676874 1342A 1.680970 1343A 1.683568 1344A 1.684780 1345A 1.688852 1346A 1.690388 1347A 1.692480 1348A 1.694946 1349A 1.696779 1350A 1.697340 1351A 1.698683 1352A 1.701413 1353A 1.703305 1354A 1.703874 1355A 1.704844 1356A 1.705625 1357A 1.708114 1358A 1.710046 1359A 1.710560 1360A 1.714462 1361A 1.716946 1362A 1.718068 1363A 1.721590 1364A 1.724344 1365A 1.727288 1366A 1.727538 1367A 1.729397 1368A 1.732008 1369A 1.733753 1370A 1.735322 1371A 1.735531 1372A 1.739928 1373A 1.742273 1374A 1.744290 1375A 1.746115 1376A 1.746739 1377A 1.751882 1378A 1.755056 1379A 1.756666 1380A 1.756952 1381A 1.759915 1382A 1.761625 1383A 1.765166 1384A 1.766153 1385A 1.772455 1386A 1.776599 1387A 1.780047 1388A 1.781463 1389A 1.783431 1390A 1.784236 1391A 1.787300 1392A 1.788145 1393A 1.789945 1394A 1.790957 1395A 1.793515 1396A 1.794038 1397A 1.795831 1398A 1.796552 1399A 1.799767 1400A 1.801072 1401A 1.803211 1402A 1.804876 1403A 1.806053 1404A 1.807696 1405A 1.810105 1406A 1.811460 1407A 1.812523 1408A 1.813312 1409A 1.815010 1410A 1.817663 1411A 1.820855 1412A 1.821881 1413A 1.824514 1414A 1.826886 1415A 1.828595 1416A 1.831428 1417A 1.832569 1418A 1.834469 1419A 1.837339 1420A 1.838840 1421A 1.841114 1422A 1.842472 1423A 1.843925 1424A 1.846394 1425A 1.848436 1426A 1.851912 1427A 1.853474 1428A 1.854858 1429A 1.857424 1430A 1.859079 1431A 1.859925 1432A 1.862029 1433A 1.863420 1434A 1.864610 1435A 1.866176 1436A 1.868327 1437A 1.869230 1438A 1.871202 1439A 1.872727 1440A 1.874540 1441A 1.876004 1442A 1.877476 1443A 1.879643 1444A 1.880613 1445A 1.882133 1446A 1.884553 1447A 1.885173 1448A 1.886780 1449A 1.888815 1450A 1.892747 1451A 1.893138 1452A 1.895107 1453A 1.895935 1454A 1.896896 1455A 1.900148 1456A 1.901480 1457A 1.903172 1458A 1.905480 1459A 1.906571 1460A 1.907059 1461A 1.910701 1462A 1.914605 1463A 1.919848 1464A 1.924173 1465A 1.924676 1466A 1.927200 1467A 1.929606 1468A 1.932491 1469A 1.936111 1470A 1.939739 1471A 1.942535 1472A 1.943139 1473A 1.946515 1474A 1.947491 1475A 1.949419 1476A 1.951880 1477A 1.952311 1478A 1.955967 1479A 1.957489 1480A 1.958261 1481A 1.961385 1482A 1.962416 1483A 1.965839 1484A 1.967322 1485A 1.969430 1486A 1.971846 1487A 1.973469 1488A 1.975011 1489A 1.976204 1490A 1.979955 1491A 1.981401 1492A 1.982680 1493A 1.985848 1494A 1.987433 1495A 1.988439 1496A 1.992635 1497A 1.993983 1498A 1.996799 1499A 1.998830 1500A 2.000856 1501A 2.005017 1502A 2.008603 1503A 2.010109 1504A 2.012993 1505A 2.015470 1506A 2.016782 1507A 2.018500 1508A 2.019417 1509A 2.022022 1510A 2.023757 1511A 2.026092 1512A 2.027499 1513A 2.028668 1514A 2.030091 1515A 2.032218 1516A 2.032805 1517A 2.035705 1518A 2.036564 1519A 2.039307 1520A 2.041466 1521A 2.045082 1522A 2.046300 1523A 2.046994 1524A 2.048129 1525A 2.049656 1526A 2.055396 1527A 2.055536 1528A 2.058463 1529A 2.061578 1530A 2.064031 1531A 2.066796 1532A 2.075276 1533A 2.079645 1534A 2.083487 1535A 2.088613 1536A 2.090778 1537A 2.092737 1538A 2.096447 1539A 2.097228 1540A 2.099480 1541A 2.101759 1542A 2.108199 1543A 2.110625 1544A 2.113053 1545A 2.113268 1546A 2.115607 1547A 2.117752 1548A 2.118244 1549A 2.118786 1550A 2.121461 1551A 2.123853 1552A 2.126038 1553A 2.129383 1554A 2.130215 1555A 2.131523 1556A 2.136309 1557A 2.137987 1558A 2.140605 1559A 2.141911 1560A 2.143996 1561A 2.149112 1562A 2.149922 1563A 2.153125 1564A 2.156833 1565A 2.160565 1566A 2.160939 1567A 2.162202 1568A 2.163034 1569A 2.166869 1570A 2.168387 1571A 2.169715 1572A 2.170865 1573A 2.173721 1574A 2.176437 1575A 2.177728 1576A 2.179371 1577A 2.180224 1578A 2.184916 1579A 2.186062 1580A 2.187195 1581A 2.187391 1582A 2.189366 1583A 2.191354 1584A 2.193086 1585A 2.193866 1586A 2.195936 1587A 2.197377 1588A 2.200610 1589A 2.201954 1590A 2.205679 1591A 2.211068 1592A 2.213969 1593A 2.217552 1594A 2.219568 1595A 2.222472 1596A 2.223648 1597A 2.225670 1598A 2.228991 1599A 2.233755 1600A 2.241331 1601A 2.243436 1602A 2.244283 1603A 2.247662 1604A 2.250118 1605A 2.253168 1606A 2.257020 1607A 2.259279 1608A 2.260410 1609A 2.263630 1610A 2.265688 1611A 2.268634 1612A 2.269360 1613A 2.271507 1614A 2.273763 1615A 2.275097 1616A 2.277662 1617A 2.281628 1618A 2.285214 1619A 2.286483 1620A 2.288732 1621A 2.290898 1622A 2.293065 1623A 2.295422 1624A 2.297228 1625A 2.298963 1626A 2.299996 1627A 2.302486 1628A 2.302915 1629A 2.305435 1630A 2.308500 1631A 2.310404 1632A 2.312492 1633A 2.312845 1634A 2.316196 1635A 2.317750 1636A 2.322160 1637A 2.324842 1638A 2.325174 1639A 2.330436 1640A 2.333352 1641A 2.342744 1642A 2.346255 1643A 2.348788 1644A 2.350010 1645A 2.352266 1646A 2.354891 1647A 2.359019 1648A 2.362738 1649A 2.365607 1650A 2.366966 1651A 2.368376 1652A 2.371828 1653A 2.373182 1654A 2.374651 1655A 2.377921 1656A 2.380060 1657A 2.382449 1658A 2.385089 1659A 2.387385 1660A 2.396644 1661A 2.402418 1662A 2.403783 1663A 2.405507 1664A 2.405893 1665A 2.408856 1666A 2.409873 1667A 2.413785 1668A 2.418242 1669A 2.420648 1670A 2.423693 1671A 2.427120 1672A 2.427685 1673A 2.431781 1674A 2.438144 1675A 2.440843 1676A 2.449754 1677A 2.452217 1678A 2.453958 1679A 2.456448 1680A 2.460404 1681A 2.462153 1682A 2.471488 1683A 2.473559 1684A 2.473814 1685A 2.494750 1686A 2.500935 1687A 2.503859 1688A 2.506875 1689A 2.511583 1690A 2.514681 1691A 2.519910 1692A 2.521781 1693A 2.531982 1694A 2.534872 1695A 2.536689 1696A 2.542573 1697A 2.548497 1698A 2.550947 1699A 2.554838 1700A 2.556419 1701A 2.565147 1702A 2.567937 1703A 2.571165 1704A 2.572190 1705A 2.573806 1706A 2.576475 1707A 2.580428 1708A 2.583551 1709A 2.585071 1710A 2.586858 1711A 2.589339 1712A 2.591436 1713A 2.594383 1714A 2.597415 1715A 2.605035 1716A 2.609794 1717A 2.612232 1718A 2.613122 1719A 2.617318 1720A 2.623276 1721A 2.627092 1722A 2.630258 1723A 2.632123 1724A 2.632531 1725A 2.640245 1726A 2.642244 1727A 2.645223 1728A 2.647812 1729A 2.650631 1730A 2.653768 1731A 2.657611 1732A 2.661638 1733A 2.662635 1734A 2.664718 1735A 2.667773 1736A 2.674820 1737A 2.677231 1738A 2.686971 1739A 2.690819 1740A 2.697913 1741A 2.705752 1742A 2.709602 1743A 2.712645 1744A 2.719069 1745A 2.727185 1746A 2.730228 1747A 2.733209 1748A 2.736292 1749A 2.744184 1750A 2.749002 1751A 2.753426 1752A 2.755027 1753A 2.760031 1754A 2.762112 1755A 2.768386 1756A 2.769593 1757A 2.774965 1758A 2.777846 1759A 2.780286 1760A 2.782581 1761A 2.786927 1762A 2.792426 1763A 2.796230 1764A 2.797908 1765A 2.801366 1766A 2.805507 1767A 2.809875 1768A 2.813947 1769A 2.815670 1770A 2.818478 1771A 2.825157 1772A 2.829360 1773A 2.831003 1774A 2.837986 1775A 2.844493 1776A 2.847783 1777A 2.851522 1778A 2.853169 1779A 2.859898 1780A 2.862864 1781A 2.871183 1782A 2.872352 1783A 2.886621 1784A 2.890401 1785A 2.894991 1786A 2.897577 1787A 2.907468 1788A 2.919580 1789A 2.921921 1790A 2.926372 1791A 2.929498 1792A 2.930230 1793A 2.958527 1794A 2.961593 1795A 2.979616 1796A 2.982476 1797A 2.985149 1798A 2.985935 1799A 2.987039 1800A 2.989980 1801A 2.994796 1802A 2.995662 1803A 2.995733 1804A 2.998590 1805A 3.004934 1806A 3.008070 1807A 3.012451 1808A 3.016421 1809A 3.019151 1810A 3.022273 1811A 3.024651 1812A 3.025509 1813A 3.030501 1814A 3.033454 1815A 3.034624 1816A 3.040307 1817A 3.041304 1818A 3.042223 1819A 3.047763 1820A 3.049051 1821A 3.053357 1822A 3.060703 1823A 3.061203 1824A 3.071339 1825A 3.074643 1826A 3.076958 1827A 3.077571 1828A 3.082907 1829A 3.086346 1830A 3.090226 1831A 3.096131 1832A 3.099142 1833A 3.102948 1834A 3.105436 1835A 3.107381 1836A 3.111508 1837A 3.112472 1838A 3.118078 1839A 3.124035 1840A 3.131040 1841A 3.137070 1842A 3.148243 1843A 3.153944 1844A 3.157912 1845A 3.162185 1846A 3.174592 1847A 3.182481 1848A 3.185152 1849A 3.188026 1850A 3.193666 1851A 3.197463 1852A 3.211487 1853A 3.233814 1854A 3.251904 1855A 3.253693 1856A 3.255814 1857A 3.281286 1858A 3.286048 1859A 3.289136 1860A 3.293891 1861A 3.318145 1862A 3.323970 1863A 3.325827 1864A 3.328498 1865A 3.332977 1866A 3.338765 1867A 3.368172 1868A 3.376437 1869A 3.383071 1870A 3.384817 1871A 3.388837 1872A 3.391860 1873A 3.394950 1874A 3.406933 1875A 3.409962 1876A 3.417024 1877A 3.417763 1878A 3.422212 1879A 3.424562 1880A 3.427570 1881A 3.428732 1882A 3.433596 1883A 3.436790 1884A 3.440369 1885A 3.446571 1886A 3.449045 1887A 3.462722 1888A 3.463618 1889A 3.466242 1890A 3.471642 1891A 3.473535 1892A 3.478563 1893A 3.479269 1894A 3.484394 1895A 3.487996 1896A 3.492466 1897A 3.493922 1898A 3.498300 1899A 3.510930 1900A 3.515616 1901A 3.516438 1902A 3.518894 1903A 3.519751 1904A 3.527774 1905A 3.534388 1906A 3.539441 1907A 3.541949 1908A 3.544627 1909A 3.547896 1910A 3.550038 1911A 3.550513 1912A 3.553169 1913A 3.560002 1914A 3.562669 1915A 3.569764 1916A 3.570928 1917A 3.580610 1918A 3.581846 1919A 3.584943 1920A 3.588271 1921A 3.588694 1922A 3.592288 1923A 3.592996 1924A 3.623713 1925A 3.625410 1926A 3.630482 1927A 3.632943 1928A 3.635088 1929A 3.639366 1930A 3.659784 1931A 3.664267 1932A 3.667538 1933A 3.669343 1934A 3.671701 1935A 3.672398 1936A 3.690882 1937A 3.692613 1938A 3.697389 1939A 3.697810 1940A 3.701533 1941A 3.703526 1942A 3.722224 1943A 3.725945 1944A 3.726545 1945A 3.735611 1946A 3.745724 1947A 3.746684 1948A 3.752865 1949A 3.754440 1950A 3.761925 1951A 3.776862 1952A 3.779350 1953A 3.785289 1954A 3.853878 1955A 3.864214 1956A 3.867940 1957A 3.869510 1958A 3.871719 1959A 3.873425 1960A 3.878585 1961A 3.879129 1962A 3.883929 1963A 3.885689 1964A 3.886925 1965A 3.891703 1966A 3.918934 1967A 3.924606 1968A 3.925191 1969A 3.935191 1970A 3.936241 1971A 3.953798 1972A 3.956939 1973A 3.968662 1974A 3.970324 1975A 3.973759 1976A 3.992182 1977A 3.995189 1978A 3.999599 1979A 4.002129 1980A 4.012031 1981A 4.015199 1982A 4.016849 1983A 4.017886 1984A 4.029435 1985A 4.030493 1986A 4.033636 1987A 4.035096 1988A 4.036449 1989A 4.040102 1990A 4.080041 1991A 4.098910 1992A 4.099289 1993A 4.161458 1994A 4.163805 1995A 4.204448 1996A 4.312206 1997A 4.319555 1998A 4.323908 1999A 4.327627 2000A 4.331329 2001A 4.332155 2002A 4.341716 2003A 4.349966 2004A 4.350771 2005A 4.359415 2006A 4.361929 2007A 4.362722 2008A 4.379551 2009A 4.388758 2010A 4.390335 2011A 4.399983 2012A 4.406847 2013A 4.420055 2014A 58.268728 2015A 58.269966 2016A 58.273552 2017A 58.299914 2018A 58.310366 2019A 58.319130 2020A 58.332655 2021A 58.359996 2022A 58.371769 2023A 58.375588 2024A 58.392530 2025A 58.444235 Final Occupation by Irrep: A DOCC [ 439 ] @DF-RHF Final Energy: -7477.03174555170062 => Energetics <= Nuclear Repulsion Energy = 31988.4867808905873972 One-Electron Energy = -75599.5913224545365665 Two-Electron Energy = 36134.0727960122530931 Total Energy = -7477.0317455516997143 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: -2361.4292 Y: -0.0503 Z: 0.5962 Electronic Dipole Moment: [e a0] X: 2359.0775 Y: 0.2796 Z: -0.1677 Dipole Moment: [e a0] X: -2.3517 Y: 0.2293 Z: 0.4284 Total: 2.4014 Dipole Moment: [D] X: -5.9775 Y: 0.5829 Z: 1.0889 Total: 6.1038 *** tstop() called on localhost.localdomain at Fri Jul 26 15:53:17 2019 Module time: user time = 51863.49 seconds = 864.39 minutes system time = 2976.67 seconds = 49.61 minutes total time = 3411 seconds = 56.85 minutes Total time: user time = 75782.99 seconds = 1263.05 minutes system time = 5197.50 seconds = 86.62 minutes total time = 5098 seconds = 84.97 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4768A17B Role: ORBITAL Keyword: BASIS atoms 1-6, 22-27, 43-48, 64-69, 85-90, 106-111 entry C line 164 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 7-11, 28-32, 49-53, 70-74, 91-95, 112-116 entry O line 232 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 12-21, 33-42, 54-63, 75-84, 96-105, 117-126 entry H line 36 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 127-138 entry B line 130 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 139-150 entry I line 5 (ECP: line 58) inputblock myjun-cc-pvdz-pp !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 26 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.198741358026 5.105170149507 -1.351354847225 12.000000000000 C -3.015052208026 5.488841069507 -0.468639197225 12.000000000000 C -2.952533648026 4.586063529507 0.745336802775 12.000000000000 C -4.299802778026 4.519291989507 1.455877762775 12.000000000000 C -5.453027708026 4.242700329507 0.486354962775 12.000000000000 C -6.855114508026 4.421530099507 1.065035772775 12.000000000000 O -1.825005348026 5.420305699507 -1.208385417225 15.994914619570 O -1.961300368026 5.115395929507 1.575358482775 15.994914619570 O -4.176501788026 3.486834719507 2.414654872775 15.994914619570 O -5.380816388026 5.188101419507 -0.590104287225 15.994914619570 O -7.213258998026 3.466240569507 2.015960842775 15.994914619570 H -4.310471658026 5.827540459507 -2.177969737225 1.007825032230 H -3.191874078026 6.521920059507 -0.114920187225 1.007825032230 H -2.701399998026 3.561576939507 0.405495142775 1.007825032230 H -4.471296968026 5.489900869507 1.960743962775 1.007825032230 H -5.356554478026 3.218172119507 0.091864922775 1.007825032230 H -6.939254948026 5.458606499507 1.449315582775 1.007825032230 H -7.555028278026 4.321662249507 0.222900922775 1.007825032230 H -1.099993728026 5.220648709507 -0.592062647225 1.007825032230 H -1.841261188026 4.538203599507 2.349831562775 1.007825032230 H -6.688203388026 3.566163669507 2.823732732775 1.007825032230 C -3.884326788026 1.395006579507 -5.121159457225 12.000000000000 C -2.712449498026 2.364551529507 -4.975605487225 12.000000000000 C -2.734927858026 3.029211949507 -3.615313477225 12.000000000000 C -4.116347758026 3.538657149507 -3.222409887225 12.000000000000 C -5.226384838026 2.528974929507 -3.510453327225 12.000000000000 C -6.643101318026 3.090144429507 -3.413774657225 12.000000000000 O -1.505649858026 1.677188259507 -5.180847037225 15.994914619570 O -1.819656038026 4.086869999507 -3.666914947225 15.994914619570 O -4.039938508026 3.819465799507 -1.837056217225 15.994914619570 O -5.088398708026 2.085401499507 -4.866448957225 15.994914619570 O -7.018062598026 3.477106299507 -2.125444567225 15.994914619570 H -3.950831158026 1.034244069507 -6.161691977225 1.007825032230 H -2.846842358026 3.153750219507 -5.739052497225 1.007825032230 H -2.443344158026 2.267422349507 -2.864650997225 1.007825032230 H -4.315602898026 4.467929429507 -3.790956547225 1.007825032230 H -5.127945478026 1.673883399507 -2.822839277225 1.007825032230 H -6.734102798026 3.915592979507 -4.148800437225 1.007825032230 H -7.326878328026 2.287700609507 -3.725308467225 1.007825032230 H -0.810588678026 2.104694149507 -4.652706407225 1.007825032230 H -1.744851318026 4.484324279507 -2.777909267225 1.007825032230 H -6.489316938026 4.228331179507 -1.820469277225 1.007825032230 C -3.661518748026 -3.707925000493 -3.744075687225 12.000000000000 C -2.430139738026 -3.120037790493 -4.434165687225 12.000000000000 C -2.445779938026 -1.605054490493 -4.387794637225 12.000000000000 C -3.814574918026 -1.003420630493 -4.694853527225 12.000000000000 C -4.976289538026 -1.745660460493 -4.036539977225 12.000000000000 C -6.357510208026 -1.383934490493 -4.578877757225 12.000000000000 O -1.274921708026 -3.643375710493 -3.833039727225 15.994914619570 O -1.508934208026 -1.149673700493 -5.324043297225 15.994914619570 O -3.752608498026 0.336941799507 -4.242167747225 15.994914619570 O -4.825255998026 -3.145020320493 -4.306976417225 15.994914619570 O -6.764302788026 -0.080226860493 -4.289730207225 15.994914619570 H -3.717541808026 -4.791872160493 -3.941730927225 1.007825032230 H -2.487227958026 -3.420229120493 -5.497653467225 1.007825032230 H -2.178378348026 -1.300118230493 -3.357928287225 1.007825032230 H -3.950996258026 -1.028331600493 -5.793288507225 1.007825032230 H -4.957268948026 -1.568241610493 -2.949426487225 1.007825032230 H -6.363823478026 -1.599347970493 -5.666798937225 1.007825032230 H -7.077035918026 -2.062503600493 -4.099330847225 1.007825032230 H -0.559218478026 -2.985937550493 -3.880882487225 1.007825032230 H -1.370127108026 -0.195164600493 -5.177930027225 1.007825032230 H -6.206025118026 0.568402179507 -4.742972677225 1.007825032230 C -3.875268558026 -5.073942020493 1.365879012775 12.000000000000 C -2.581641928026 -5.379795470493 0.611578572775 12.000000000000 C -2.483491538026 -4.570118710493 -0.665837397225 12.000000000000 C -3.790123948026 -4.516760820493 -1.451918137225 12.000000000000 C -5.023993768026 -4.303783200493 -0.576434487225 12.000000000000 C -6.357619178026 -4.576764440493 -1.269208327225 12.000000000000 O -1.487518638026 -5.137889170493 1.458619212775 15.994914619570 O -1.488097378026 -5.160277630493 -1.452310647225 15.994914619570 O -3.630917338026 -3.462106140493 -2.382592837225 15.994914619570 O -4.974221568026 -5.247728760493 0.503149642775 15.994914619570 O -6.670866348026 -3.676183930493 -2.287305587225 15.994914619570 H -4.010550478026 -5.800749590493 2.185010182775 1.007825032230 H -2.623571148026 -6.447455990493 0.325094202775 1.007825032230 H -2.227133888026 -3.530220460493 -0.383224617225 1.007825032230 H -3.896299728026 -5.481528670493 -1.984530507225 1.007825032230 H -5.022706728026 -3.276475900493 -0.178160107225 1.007825032230 H -6.347386158026 -5.628819250493 -1.620124097225 1.007825032230 H -7.140946898026 -4.487845860493 -0.503215567225 1.007825032230 H -0.724817868026 -4.858946020493 0.922276752775 1.007825032230 H -1.277604818026 -4.555220780493 -2.189260637225 1.007825032230 H -6.053658258026 -3.760657390493 -3.029429457225 1.007825032230 C -4.341852588026 -1.392458160493 5.138092042775 12.000000000000 C -3.101488358026 -2.275518630493 5.154961092775 12.000000000000 C -2.877548578026 -2.877765780493 3.784336772775 12.000000000000 C -4.137744888026 -3.524768590493 3.224034512775 12.000000000000 C -5.373601278026 -2.633154970493 3.376650812775 12.000000000000 C -6.709752038026 -3.333857610493 3.141323552775 12.000000000000 O -1.992846678026 -1.517746960493 5.561529372775 15.994914619570 O -1.848165718026 -3.814271740493 3.923119312775 15.994914619570 O -3.862905538026 -3.780815870493 1.860941442775 15.994914619570 O -5.444301338026 -2.168682800493 4.732893372775 15.994914619570 O -6.917120928026 -3.750716620493 1.827360242775 15.994914619570 H -4.572242758026 -1.031214490493 6.154786192775 1.007825032230 H -3.295518558026 -3.100486820493 5.866325032775 1.007825032230 H -2.596786768026 -2.060565120493 3.091794322775 1.007825032230 H -4.307328068026 -4.475953110493 3.765573032775 1.007825032230 H -5.285779168026 -1.775252850493 2.690805262775 1.007825032230 H -6.789964898026 -4.165796630493 3.870427002775 1.007825032230 H -7.497090918026 -2.604515830493 3.380913952775 1.007825032230 H -1.198085138026 -1.985136170493 5.259373522775 1.007825032230 H -1.607161418026 -4.155421230493 3.038842402775 1.007825032230 H -6.286009298026 -4.441713070493 1.575346102775 1.007825032230 C -4.390811318026 3.723859669507 3.761339832775 12.000000000000 C -3.203940178026 3.223313349507 4.572828112775 12.000000000000 C -3.055839408026 1.728559589507 4.386908832775 12.000000000000 C -4.361632048026 1.003269839507 4.682593742775 12.000000000000 C -5.543972178026 1.636876199507 3.941293032775 12.000000000000 C -6.926538578026 1.155374979507 4.377254992775 12.000000000000 O -2.035471458026 3.894263869507 4.181591382775 15.994914619570 O -2.026888868026 1.326041779507 5.239939332775 15.994914619570 O -4.158780658026 -0.332194360493 4.267569472775 15.994914619570 O -5.547781008026 3.048979529507 4.199573492775 15.994914619570 O -7.218935648026 -0.158691580493 4.013427652775 15.994914619570 H -4.566595468026 4.796494859507 3.949852522775 1.007825032230 H -3.428584748026 3.420834849507 5.638146352775 1.007825032230 H -2.809983728026 1.535643719507 3.325336572775 1.007825032230 H -4.545550428026 1.040711729507 5.774002542775 1.007825032230 H -5.427870618026 1.456089479507 2.860310362775 1.007825032230 H -7.024879338026 1.328495919507 5.468459502775 1.007825032230 H -7.657484238026 1.802545059507 3.871377552775 1.007825032230 H -1.289030898026 3.359690009507 4.500115292775 1.007825032230 H -1.849965528026 0.377047119507 5.109621582775 1.007825032230 H -6.662036748026 -0.788216230493 4.495510182775 1.007825032230 Gh(B) 1.362640471974 0.930225079507 0.960317942775 11.009305360000 Gh(B) 4.084963921974 0.252513069507 0.257727732775 11.009305360000 Gh(B) 3.258333231974 0.828018829507 -1.221838457225 11.009305360000 Gh(B) 1.578418931974 1.245257929507 -0.781693687225 11.009305360000 Gh(B) 3.265320171974 -1.242186450493 0.800839192775 11.009305360000 Gh(B) 0.753716601974 -0.242232150493 -0.238442247225 11.009305360000 Gh(B) 1.926301441974 -0.308037020493 -1.584902057225 11.009305360000 Gh(B) 3.478058261974 -0.925261790493 -0.947285637225 11.009305360000 Gh(B) 2.907737591974 1.596862179507 0.357168802775 11.009305360000 Gh(B) 1.583793811974 -0.819134240493 1.234265532775 11.009305360000 Gh(B) 1.931898311974 -1.582696760493 -0.339465817225 11.009305360000 Gh(B) 2.910639191974 0.316207559507 1.608605762775 11.009305360000 Gh(I) 1.285814851974 -3.602933400493 -0.809253977225 126.904471900000 Gh(I) 4.333336341974 -2.840181190493 1.809930072775 126.904471900000 Gh(I) 0.505651381974 -1.927676090493 2.758293982775 126.904471900000 Gh(I) 3.514440371974 0.712455849507 3.655673402775 126.904471900000 Gh(I) -0.015468888026 2.112332359507 2.152061772775 126.904471900000 Gh(I) 3.512014101974 3.634808579507 0.799278022775 126.904471900000 Gh(I) 6.207667981974 0.571197489507 0.576553012775 126.904471900000 Gh(I) 0.501597481974 2.814458629507 -1.825836017225 126.904471900000 Gh(I) 4.316589411974 1.877789629507 -2.800398527225 126.904471900000 Gh(I) 1.258824681974 -0.704921400493 -3.616583467225 126.904471900000 Gh(I) 4.814412451974 -2.116098630493 -2.175768967225 126.904471900000 Gh(I) -1.387894778026 -0.535507920493 -0.533033877225 126.904471900000 Running in c1 symmetry. Rotational constants: A = 0.00043 B = 0.00030 C = 0.00030 [cm^-1] Rotational constants: A = 12.91399 B = 8.98971 C = 8.95341 [MHz] Nuclear repulsion = 12781.203747479465164 Charge = 0 Multiplicity = 1 Electrons = 516 Nalpha = 258 Nbeta = 258 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4768A17B Blend: JUN-CC-PVDZ + MYJUN-CC-PVDZ-PP Number of shells: 936 Number of basis function: 2028 Number of Cartesian functions: 2130 Spherical Harmonics?: true Max angular momentum: 2 Core potential: ANONYMOUS4768A17B Number of shells: 60 Number of ECP primitives: 192 Number of ECP core electrons: 0 Max angular momentum: 4 => Loading Basis Set <= Name: (ANONYMOUS4768A17B AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-6, 22-27, 43-48, 64-69, 85-90, 106-111 entry C line 146 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 7-11, 28-32, 49-53, 70-74, 91-95, 112-116 entry O line 258 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 12-21, 33-42, 54-63, 75-84, 96-105, 117-126 entry H line 70 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 127-138 entry B line 90 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 139-150 entry I line 4988 file /home/htsun/software/psi4conda/share/psi4/basis/def2-qzvpp-jkfit.gbs Unable to find file 180, defaulting to SAD guess. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 2028 2028 0 0 0 0 ------------------------------------------------------- Total 2028 2028 258 258 258 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 26 Integrals threads: 26 Memory [MiB]: 85830 Algorithm: Disk Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4768A17B AUX) Blend: DEF2-QZVPP-JKFIT + JUN-CC-PVDZ-JKFIT Number of shells: 3198 Number of basis function: 10158 Number of Cartesian functions: 12306 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 6.4057880759E-08. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 3 of 2028 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: -3646.23224715935612 -3.64623e+03 0.00000e+00 @DF-RHF iter 1: -3642.69990769420156 3.53234e+00 8.62691e-04 DIIS @DF-RHF iter 2: -3644.06281447740957 -1.36291e+00 4.10007e-04 DIIS @DF-RHF iter 3: -3644.32340135096729 -2.60587e-01 9.50304e-05 DIIS @DF-RHF iter 4: -3644.34579469453865 -2.23933e-02 2.42398e-05 DIIS @DF-RHF iter 5: -3644.34716528770559 -1.37059e-03 6.47414e-06 DIIS @DF-RHF iter 6: -3644.34729378250813 -1.28495e-04 2.19866e-06 DIIS @DF-RHF iter 7: -3644.34731060512649 -1.68226e-05 8.24720e-07 DIIS @DF-RHF iter 8: -3644.34731285976295 -2.25464e-06 2.37085e-07 DIIS @DF-RHF iter 9: -3644.34731308557366 -2.25811e-07 7.44824e-08 DIIS @DF-RHF iter 10: -3644.34731310316283 -1.75892e-08 1.73618e-08 DIIS @DF-RHF iter 11: -3644.34731310428697 -1.12414e-09 5.92159e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.608168 2A -20.607679 3A -20.606475 4A -20.605789 5A -20.605353 6A -20.605194 7A -20.605183 8A -20.604370 9A -20.604088 10A -20.603863 11A -20.602873 12A -20.602537 13A -20.601705 14A -20.601316 15A -20.601039 16A -20.600623 17A -20.600443 18A -20.599887 19A -20.581235 20A -20.581036 21A -20.578711 22A -20.578693 23A -20.577743 24A -20.575842 25A -20.557203 26A -20.556761 27A -20.556245 28A -20.556040 29A -20.555853 30A -20.555492 31A -11.373899 32A -11.373831 33A -11.373529 34A -11.373417 35A -11.373103 36A -11.372621 37A -11.316925 38A -11.316493 39A -11.316175 40A -11.315498 41A -11.315473 42A -11.315108 43A -11.314772 44A -11.314261 45A -11.313180 46A -11.312609 47A -11.311389 48A -11.311291 49A -11.307546 50A -11.306968 51A -11.306725 52A -11.305233 53A -11.304339 54A -11.304312 55A -11.302296 56A -11.302130 57A -11.301160 58A -11.301001 59A -11.300165 60A -11.299960 61A -11.283619 62A -11.283508 63A -11.282955 64A -11.282244 65A -11.282170 66A -11.281867 67A -1.478251 68A -1.475842 69A -1.475694 70A -1.470363 71A -1.470267 72A -1.466932 73A -1.419718 74A -1.418636 75A -1.417425 76A -1.416268 77A -1.415020 78A -1.414604 79A -1.407445 80A -1.403657 81A -1.403208 82A -1.395020 83A -1.394587 84A -1.390378 85A -1.381620 86A -1.380358 87A -1.379668 88A -1.378473 89A -1.377489 90A -1.376493 91A -1.365227 92A -1.364033 93A -1.363830 94A -1.363738 95A -1.363331 96A -1.363078 97A -1.100728 98A -1.099288 99A -1.098115 100A -1.097615 101A -1.096992 102A -1.096680 103A -1.062564 104A -1.057926 105A -1.057422 106A -1.050492 107A -1.050037 108A -1.047303 109A -0.960672 110A -0.960397 111A -0.959925 112A -0.954132 113A -0.953789 114A -0.940848 115A -0.925814 116A -0.908022 117A -0.907762 118A -0.891142 119A -0.890490 120A -0.885475 121A -0.867831 122A -0.863404 123A -0.863047 124A -0.856268 125A -0.855761 126A -0.853546 127A -0.816688 128A -0.816237 129A -0.814529 130A -0.810014 131A -0.809776 132A -0.801423 133A -0.780977 134A -0.772821 135A -0.772065 136A -0.758156 137A -0.757790 138A -0.757142 139A -0.756769 140A -0.756120 141A -0.753550 142A -0.742543 143A -0.741769 144A -0.741343 145A -0.733161 146A -0.725864 147A -0.725641 148A -0.725452 149A -0.724932 150A -0.724506 151A -0.714321 152A -0.711336 153A -0.711016 154A -0.707582 155A -0.706748 156A -0.697959 157A -0.688700 158A -0.687468 159A -0.687044 160A -0.686090 161A -0.684634 162A -0.681347 163A -0.672644 164A -0.671966 165A -0.670866 166A -0.670393 167A -0.669660 168A -0.667242 169A -0.665649 170A -0.658232 171A -0.656958 172A -0.651569 173A -0.649936 174A -0.649738 175A -0.639096 176A -0.631531 177A -0.630832 178A -0.622876 179A -0.622185 180A -0.619494 181A -0.615054 182A -0.614465 183A -0.613915 184A -0.613270 185A -0.612236 186A -0.611841 187A -0.599988 188A -0.599382 189A -0.596855 190A -0.596447 191A -0.596154 192A -0.592909 193A -0.587334 194A -0.586035 195A -0.583742 196A -0.581647 197A -0.581418 198A -0.580255 199A -0.576415 200A -0.572473 201A -0.572011 202A -0.571037 203A -0.570914 204A -0.569802 205A -0.562649 206A -0.558088 207A -0.557985 208A -0.553034 209A -0.551422 210A -0.550749 211A -0.545687 212A -0.544233 213A -0.541078 214A -0.540594 215A -0.536954 216A -0.533851 217A -0.518728 218A -0.516297 219A -0.516060 220A -0.513537 221A -0.512361 222A -0.511080 223A -0.503128 224A -0.501103 225A -0.500486 226A -0.494544 227A -0.493334 228A -0.492804 229A -0.485196 230A -0.485089 231A -0.483435 232A -0.482780 233A -0.481396 234A -0.480888 235A -0.477479 236A -0.475443 237A -0.473856 238A -0.473442 239A -0.470415 240A -0.469942 241A -0.465538 242A -0.463780 243A -0.462196 244A -0.461360 245A -0.460942 246A -0.460566 247A -0.450704 248A -0.448345 249A -0.448076 250A -0.440181 251A -0.439966 252A -0.435468 253A -0.429076 254A -0.425193 255A -0.425032 256A -0.418950 257A -0.418682 258A -0.415921 Virtual: 259A 0.009698 260A 0.021674 261A 0.021907 262A 0.026667 263A 0.041126 264A 0.041581 265A 0.041847 266A 0.049352 267A 0.049593 268A 0.052056 269A 0.053673 270A 0.054465 271A 0.057899 272A 0.058367 273A 0.059263 274A 0.061417 275A 0.064296 276A 0.064946 277A 0.066797 278A 0.067032 279A 0.069241 280A 0.072022 281A 0.074981 282A 0.075199 283A 0.076238 284A 0.077780 285A 0.077960 286A 0.079357 287A 0.080687 288A 0.081226 289A 0.086366 290A 0.086719 291A 0.089892 292A 0.091157 293A 0.091749 294A 0.092399 295A 0.093710 296A 0.095975 297A 0.096441 298A 0.098366 299A 0.099707 300A 0.103616 301A 0.104127 302A 0.104608 303A 0.104689 304A 0.106176 305A 0.108210 306A 0.110151 307A 0.111077 308A 0.111956 309A 0.112342 310A 0.113580 311A 0.114973 312A 0.115956 313A 0.120770 314A 0.122838 315A 0.124075 316A 0.126143 317A 0.127878 318A 0.129793 319A 0.131936 320A 0.134906 321A 0.136104 322A 0.136388 323A 0.136611 324A 0.139176 325A 0.139871 326A 0.140406 327A 0.140525 328A 0.141448 329A 0.142140 330A 0.145001 331A 0.145738 332A 0.146084 333A 0.146826 334A 0.147762 335A 0.148559 336A 0.150416 337A 0.152022 338A 0.153253 339A 0.154145 340A 0.155311 341A 0.157276 342A 0.162338 343A 0.163730 344A 0.164521 345A 0.166326 346A 0.166658 347A 0.168140 348A 0.169469 349A 0.170519 350A 0.171590 351A 0.171824 352A 0.172382 353A 0.174001 354A 0.174154 355A 0.176913 356A 0.177431 357A 0.180651 358A 0.181401 359A 0.181736 360A 0.183815 361A 0.184712 362A 0.185237 363A 0.186301 364A 0.186639 365A 0.190276 366A 0.191157 367A 0.192781 368A 0.193832 369A 0.194480 370A 0.195061 371A 0.196924 372A 0.198821 373A 0.199163 374A 0.199665 375A 0.200610 376A 0.202239 377A 0.202681 378A 0.204168 379A 0.204964 380A 0.205392 381A 0.207169 382A 0.207789 383A 0.209726 384A 0.210406 385A 0.211164 386A 0.211792 387A 0.213290 388A 0.214551 389A 0.215590 390A 0.216640 391A 0.217290 392A 0.219076 393A 0.219638 394A 0.220822 395A 0.221463 396A 0.223400 397A 0.224576 398A 0.224987 399A 0.226906 400A 0.227335 401A 0.228909 402A 0.230343 403A 0.231022 404A 0.231606 405A 0.232113 406A 0.233129 407A 0.233390 408A 0.235102 409A 0.235347 410A 0.235977 411A 0.236776 412A 0.239015 413A 0.239823 414A 0.240237 415A 0.241130 416A 0.241826 417A 0.243541 418A 0.243992 419A 0.245603 420A 0.246275 421A 0.246734 422A 0.247607 423A 0.248577 424A 0.249817 425A 0.251115 426A 0.252705 427A 0.254603 428A 0.254970 429A 0.255830 430A 0.256804 431A 0.257054 432A 0.258330 433A 0.259510 434A 0.260702 435A 0.262046 436A 0.263221 437A 0.264379 438A 0.264863 439A 0.265101 440A 0.267312 441A 0.268010 442A 0.269869 443A 0.270715 444A 0.271688 445A 0.273374 446A 0.273543 447A 0.274699 448A 0.276344 449A 0.278317 450A 0.278992 451A 0.279857 452A 0.281502 453A 0.282652 454A 0.284508 455A 0.285521 456A 0.285970 457A 0.286328 458A 0.287852 459A 0.288402 460A 0.289582 461A 0.290328 462A 0.292107 463A 0.292513 464A 0.293259 465A 0.294012 466A 0.295786 467A 0.296997 468A 0.297980 469A 0.300464 470A 0.300730 471A 0.301515 472A 0.303013 473A 0.303443 474A 0.304365 475A 0.304544 476A 0.307354 477A 0.308574 478A 0.309156 479A 0.309811 480A 0.313358 481A 0.313978 482A 0.314953 483A 0.317189 484A 0.317834 485A 0.318880 486A 0.320692 487A 0.321212 488A 0.322554 489A 0.324234 490A 0.324682 491A 0.325829 492A 0.327266 493A 0.328058 494A 0.329864 495A 0.330694 496A 0.332020 497A 0.333073 498A 0.333572 499A 0.333910 500A 0.335712 501A 0.337951 502A 0.338252 503A 0.339471 504A 0.340485 505A 0.341847 506A 0.342368 507A 0.343289 508A 0.343881 509A 0.345882 510A 0.346845 511A 0.347716 512A 0.349543 513A 0.350409 514A 0.352519 515A 0.352819 516A 0.353459 517A 0.354424 518A 0.357413 519A 0.358024 520A 0.359498 521A 0.359825 522A 0.361387 523A 0.362358 524A 0.364112 525A 0.365423 526A 0.367117 527A 0.368096 528A 0.369099 529A 0.369492 530A 0.369836 531A 0.371041 532A 0.373721 533A 0.374537 534A 0.375401 535A 0.376594 536A 0.378981 537A 0.379908 538A 0.380911 539A 0.381460 540A 0.381569 541A 0.381904 542A 0.384146 543A 0.384769 544A 0.387233 545A 0.387477 546A 0.388753 547A 0.389378 548A 0.391871 549A 0.392697 550A 0.394019 551A 0.395744 552A 0.397473 553A 0.398203 554A 0.398486 555A 0.399802 556A 0.400315 557A 0.401019 558A 0.402696 559A 0.404001 560A 0.404435 561A 0.405396 562A 0.406447 563A 0.407605 564A 0.408538 565A 0.409090 566A 0.409684 567A 0.412303 568A 0.412626 569A 0.414109 570A 0.415260 571A 0.416495 572A 0.417242 573A 0.418093 574A 0.418405 575A 0.419060 576A 0.420989 577A 0.421549 578A 0.422532 579A 0.424841 580A 0.425098 581A 0.428181 582A 0.429118 583A 0.429752 584A 0.431038 585A 0.431790 586A 0.432940 587A 0.433333 588A 0.434337 589A 0.435769 590A 0.437235 591A 0.438408 592A 0.439414 593A 0.440343 594A 0.440861 595A 0.441679 596A 0.442688 597A 0.443595 598A 0.444523 599A 0.445036 600A 0.446048 601A 0.447569 602A 0.448674 603A 0.448811 604A 0.449210 605A 0.450389 606A 0.451958 607A 0.452576 608A 0.453275 609A 0.454352 610A 0.454564 611A 0.456229 612A 0.457681 613A 0.457747 614A 0.459792 615A 0.461392 616A 0.462679 617A 0.463063 618A 0.463581 619A 0.464920 620A 0.465902 621A 0.467029 622A 0.468751 623A 0.469647 624A 0.470524 625A 0.471560 626A 0.473575 627A 0.474874 628A 0.476012 629A 0.476213 630A 0.477309 631A 0.478330 632A 0.478603 633A 0.479885 634A 0.481846 635A 0.482406 636A 0.482974 637A 0.483755 638A 0.484826 639A 0.486549 640A 0.486958 641A 0.488102 642A 0.489508 643A 0.489915 644A 0.491121 645A 0.491653 646A 0.493550 647A 0.494781 648A 0.495799 649A 0.497046 650A 0.498392 651A 0.499390 652A 0.499880 653A 0.501063 654A 0.503599 655A 0.504630 656A 0.506205 657A 0.507161 658A 0.508325 659A 0.509789 660A 0.510393 661A 0.511192 662A 0.511487 663A 0.513656 664A 0.515503 665A 0.516468 666A 0.518174 667A 0.519092 668A 0.520225 669A 0.521047 670A 0.522330 671A 0.524155 672A 0.524415 673A 0.525601 674A 0.527429 675A 0.528350 676A 0.528654 677A 0.530655 678A 0.531819 679A 0.533266 680A 0.534212 681A 0.535246 682A 0.536188 683A 0.537324 684A 0.537915 685A 0.539590 686A 0.539914 687A 0.540834 688A 0.542018 689A 0.542612 690A 0.543243 691A 0.545285 692A 0.545858 693A 0.547799 694A 0.548819 695A 0.550135 696A 0.552420 697A 0.552578 698A 0.554513 699A 0.555330 700A 0.556167 701A 0.557153 702A 0.558116 703A 0.559494 704A 0.561388 705A 0.562987 706A 0.563318 707A 0.565165 708A 0.566011 709A 0.566350 710A 0.568597 711A 0.569314 712A 0.569930 713A 0.572440 714A 0.574240 715A 0.574858 716A 0.575529 717A 0.576910 718A 0.578212 719A 0.579000 720A 0.580008 721A 0.580990 722A 0.581538 723A 0.584330 724A 0.584778 725A 0.586575 726A 0.588131 727A 0.589148 728A 0.589661 729A 0.592481 730A 0.593020 731A 0.593762 732A 0.594548 733A 0.596210 734A 0.597291 735A 0.598828 736A 0.600324 737A 0.600893 738A 0.602589 739A 0.604103 740A 0.604690 741A 0.605971 742A 0.607730 743A 0.609806 744A 0.611172 745A 0.611974 746A 0.613263 747A 0.615980 748A 0.617570 749A 0.617850 750A 0.619958 751A 0.621140 752A 0.621818 753A 0.623532 754A 0.625095 755A 0.626813 756A 0.628121 757A 0.630170 758A 0.632016 759A 0.633461 760A 0.633781 761A 0.636018 762A 0.637428 763A 0.640137 764A 0.641268 765A 0.642587 766A 0.645882 767A 0.646648 768A 0.648033 769A 0.648798 770A 0.651961 771A 0.653149 772A 0.654137 773A 0.655663 774A 0.658496 775A 0.661101 776A 0.662148 777A 0.664091 778A 0.665015 779A 0.666569 780A 0.668257 781A 0.670007 782A 0.670715 783A 0.674491 784A 0.675307 785A 0.676372 786A 0.679542 787A 0.681723 788A 0.682680 789A 0.684062 790A 0.685166 791A 0.686639 792A 0.689128 793A 0.690471 794A 0.693746 795A 0.694770 796A 0.696073 797A 0.697512 798A 0.698660 799A 0.703533 800A 0.705174 801A 0.707616 802A 0.708319 803A 0.711108 804A 0.713188 805A 0.714887 806A 0.719641 807A 0.721131 808A 0.721639 809A 0.722889 810A 0.726174 811A 0.728396 812A 0.730130 813A 0.734526 814A 0.735719 815A 0.739750 816A 0.744339 817A 0.746404 818A 0.748860 819A 0.750369 820A 0.753427 821A 0.754000 822A 0.757982 823A 0.763881 824A 0.765560 825A 0.767957 826A 0.771173 827A 0.773650 828A 0.784694 829A 0.802074 830A 0.803886 831A 0.810447 832A 0.817712 833A 0.820725 834A 0.827145 835A 0.831561 836A 0.834262 837A 0.840595 838A 0.844087 839A 0.845482 840A 0.848484 841A 0.848985 842A 0.851305 843A 0.857689 844A 0.861322 845A 0.864461 846A 0.865787 847A 0.873654 848A 0.876808 849A 0.878667 850A 0.885858 851A 0.888482 852A 0.890169 853A 0.891023 854A 0.893111 855A 0.898728 856A 0.899492 857A 0.901843 858A 0.904027 859A 0.907097 860A 0.908530 861A 0.914553 862A 0.916709 863A 0.917647 864A 0.921015 865A 0.922699 866A 0.923382 867A 0.927468 868A 0.928621 869A 0.928857 870A 0.933591 871A 0.935281 872A 0.939696 873A 0.942892 874A 0.943874 875A 0.945644 876A 0.946790 877A 0.949734 878A 0.955157 879A 0.955827 880A 0.958107 881A 0.959169 882A 0.961216 883A 0.961684 884A 0.963613 885A 0.964876 886A 0.965811 887A 0.967912 888A 0.968631 889A 0.969883 890A 0.970991 891A 0.973170 892A 0.979515 893A 0.980001 894A 0.983271 895A 0.988294 896A 0.989046 897A 0.992774 898A 0.995601 899A 0.998456 900A 0.999043 901A 1.002739 902A 1.006761 903A 1.007852 904A 1.010916 905A 1.012040 906A 1.016133 907A 1.016853 908A 1.020797 909A 1.021889 910A 1.024465 911A 1.026112 912A 1.028666 913A 1.030089 914A 1.031497 915A 1.036207 916A 1.037559 917A 1.038758 918A 1.040957 919A 1.041561 920A 1.045189 921A 1.046424 922A 1.047278 923A 1.049080 924A 1.050712 925A 1.051155 926A 1.054478 927A 1.055323 928A 1.058771 929A 1.060122 930A 1.061667 931A 1.063149 932A 1.064164 933A 1.065025 934A 1.066567 935A 1.066804 936A 1.069040 937A 1.070382 938A 1.071244 939A 1.072453 940A 1.073908 941A 1.076325 942A 1.077942 943A 1.078947 944A 1.079626 945A 1.082091 946A 1.082910 947A 1.083309 948A 1.084491 949A 1.087092 950A 1.088595 951A 1.090476 952A 1.093021 953A 1.095188 954A 1.095767 955A 1.098156 956A 1.098838 957A 1.101485 958A 1.104008 959A 1.104210 960A 1.107291 961A 1.108744 962A 1.109588 963A 1.110864 964A 1.112925 965A 1.114222 966A 1.115266 967A 1.119123 968A 1.121119 969A 1.122107 970A 1.124361 971A 1.126653 972A 1.128668 973A 1.130454 974A 1.131588 975A 1.134106 976A 1.136936 977A 1.140958 978A 1.141560 979A 1.142723 980A 1.148448 981A 1.148793 982A 1.151780 983A 1.153545 984A 1.156348 985A 1.156878 986A 1.158837 987A 1.162389 988A 1.162866 989A 1.166090 990A 1.166847 991A 1.168686 992A 1.170611 993A 1.172837 994A 1.174807 995A 1.175990 996A 1.177032 997A 1.178683 998A 1.179986 999A 1.181479 1000A 1.185337 1001A 1.186879 1002A 1.187614 1003A 1.189034 1004A 1.192259 1005A 1.193869 1006A 1.196125 1007A 1.197472 1008A 1.198982 1009A 1.199755 1010A 1.203689 1011A 1.204226 1012A 1.205883 1013A 1.208758 1014A 1.211027 1015A 1.212327 1016A 1.213754 1017A 1.216894 1018A 1.222514 1019A 1.223132 1020A 1.225489 1021A 1.229377 1022A 1.230853 1023A 1.233073 1024A 1.233773 1025A 1.236943 1026A 1.238025 1027A 1.240452 1028A 1.240626 1029A 1.246062 1030A 1.247398 1031A 1.249333 1032A 1.254005 1033A 1.256496 1034A 1.258904 1035A 1.259239 1036A 1.262951 1037A 1.264166 1038A 1.266093 1039A 1.268906 1040A 1.273421 1041A 1.274798 1042A 1.277362 1043A 1.279079 1044A 1.280383 1045A 1.283018 1046A 1.284029 1047A 1.288084 1048A 1.291015 1049A 1.294242 1050A 1.296059 1051A 1.300213 1052A 1.301699 1053A 1.303643 1054A 1.309449 1055A 1.313632 1056A 1.314654 1057A 1.317073 1058A 1.325551 1059A 1.329218 1060A 1.333270 1061A 1.338674 1062A 1.342733 1063A 1.344858 1064A 1.348920 1065A 1.349357 1066A 1.353684 1067A 1.354758 1068A 1.356553 1069A 1.357791 1070A 1.361849 1071A 1.363306 1072A 1.365560 1073A 1.366359 1074A 1.368637 1075A 1.369604 1076A 1.371845 1077A 1.374243 1078A 1.377311 1079A 1.377601 1080A 1.379031 1081A 1.380113 1082A 1.384750 1083A 1.387327 1084A 1.390401 1085A 1.394178 1086A 1.395119 1087A 1.396770 1088A 1.407484 1089A 1.408258 1090A 1.410732 1091A 1.414232 1092A 1.417012 1093A 1.419078 1094A 1.420908 1095A 1.422726 1096A 1.423749 1097A 1.426791 1098A 1.429179 1099A 1.430079 1100A 1.431317 1101A 1.434252 1102A 1.435604 1103A 1.437450 1104A 1.438827 1105A 1.440156 1106A 1.442525 1107A 1.445081 1108A 1.445662 1109A 1.448457 1110A 1.452462 1111A 1.453129 1112A 1.454170 1113A 1.458061 1114A 1.461359 1115A 1.463765 1116A 1.464085 1117A 1.465383 1118A 1.469929 1119A 1.470494 1120A 1.473534 1121A 1.475541 1122A 1.476247 1123A 1.479213 1124A 1.482391 1125A 1.482975 1126A 1.484032 1127A 1.485039 1128A 1.488048 1129A 1.489406 1130A 1.492384 1131A 1.494249 1132A 1.495061 1133A 1.500349 1134A 1.501652 1135A 1.502824 1136A 1.503715 1137A 1.507973 1138A 1.510524 1139A 1.512778 1140A 1.513406 1141A 1.514333 1142A 1.516989 1143A 1.519035 1144A 1.521640 1145A 1.522849 1146A 1.525505 1147A 1.526010 1148A 1.527847 1149A 1.529526 1150A 1.535462 1151A 1.536337 1152A 1.536861 1153A 1.538203 1154A 1.540253 1155A 1.541913 1156A 1.543785 1157A 1.544738 1158A 1.545418 1159A 1.548154 1160A 1.550948 1161A 1.551790 1162A 1.552076 1163A 1.553151 1164A 1.555399 1165A 1.558545 1166A 1.560736 1167A 1.561882 1168A 1.563183 1169A 1.564784 1170A 1.567088 1171A 1.568344 1172A 1.570386 1173A 1.572122 1174A 1.572576 1175A 1.574623 1176A 1.579225 1177A 1.581299 1178A 1.581931 1179A 1.583685 1180A 1.588330 1181A 1.589589 1182A 1.591690 1183A 1.593685 1184A 1.595702 1185A 1.597820 1186A 1.598734 1187A 1.601246 1188A 1.602920 1189A 1.604204 1190A 1.608090 1191A 1.608932 1192A 1.611419 1193A 1.613031 1194A 1.613414 1195A 1.615778 1196A 1.616820 1197A 1.618409 1198A 1.619553 1199A 1.622025 1200A 1.623370 1201A 1.623791 1202A 1.627718 1203A 1.629240 1204A 1.629892 1205A 1.631085 1206A 1.632313 1207A 1.635796 1208A 1.638086 1209A 1.640856 1210A 1.642635 1211A 1.644727 1212A 1.647707 1213A 1.649327 1214A 1.650628 1215A 1.651142 1216A 1.654936 1217A 1.656862 1218A 1.658545 1219A 1.660129 1220A 1.662017 1221A 1.663027 1222A 1.665512 1223A 1.671062 1224A 1.671953 1225A 1.674281 1226A 1.677409 1227A 1.679908 1228A 1.682259 1229A 1.684439 1230A 1.686113 1231A 1.688650 1232A 1.689920 1233A 1.690985 1234A 1.693956 1235A 1.695878 1236A 1.699403 1237A 1.700232 1238A 1.701708 1239A 1.703918 1240A 1.705839 1241A 1.707202 1242A 1.710243 1243A 1.711871 1244A 1.716339 1245A 1.718468 1246A 1.721233 1247A 1.725514 1248A 1.726055 1249A 1.726654 1250A 1.727799 1251A 1.734105 1252A 1.734601 1253A 1.735883 1254A 1.738636 1255A 1.741010 1256A 1.741378 1257A 1.742678 1258A 1.746047 1259A 1.747537 1260A 1.748715 1261A 1.749393 1262A 1.752988 1263A 1.753843 1264A 1.755901 1265A 1.756521 1266A 1.759149 1267A 1.759373 1268A 1.761975 1269A 1.762872 1270A 1.763479 1271A 1.764067 1272A 1.765917 1273A 1.768039 1274A 1.773215 1275A 1.774602 1276A 1.775028 1277A 1.777239 1278A 1.778691 1279A 1.781001 1280A 1.782730 1281A 1.785430 1282A 1.787179 1283A 1.788036 1284A 1.793804 1285A 1.796146 1286A 1.797979 1287A 1.802306 1288A 1.802736 1289A 1.804104 1290A 1.805722 1291A 1.809264 1292A 1.812143 1293A 1.816255 1294A 1.820232 1295A 1.820714 1296A 1.825267 1297A 1.826280 1298A 1.827594 1299A 1.829071 1300A 1.835433 1301A 1.836071 1302A 1.837040 1303A 1.839089 1304A 1.841621 1305A 1.842434 1306A 1.845235 1307A 1.845993 1308A 1.847066 1309A 1.849252 1310A 1.851212 1311A 1.851754 1312A 1.854364 1313A 1.856732 1314A 1.860299 1315A 1.862372 1316A 1.865314 1317A 1.866018 1318A 1.866840 1319A 1.868653 1320A 1.874315 1321A 1.875438 1322A 1.878224 1323A 1.879029 1324A 1.882130 1325A 1.884103 1326A 1.886007 1327A 1.888484 1328A 1.889097 1329A 1.889489 1330A 1.891839 1331A 1.893175 1332A 1.896489 1333A 1.896899 1334A 1.900667 1335A 1.903278 1336A 1.906590 1337A 1.907536 1338A 1.908764 1339A 1.910323 1340A 1.913773 1341A 1.914810 1342A 1.918837 1343A 1.919912 1344A 1.921886 1345A 1.923124 1346A 1.924474 1347A 1.926028 1348A 1.928485 1349A 1.929540 1350A 1.933010 1351A 1.935596 1352A 1.937835 1353A 1.938813 1354A 1.941768 1355A 1.945695 1356A 1.951611 1357A 1.953149 1358A 1.955752 1359A 1.958376 1360A 1.962911 1361A 1.965399 1362A 1.968618 1363A 1.970205 1364A 1.971124 1365A 1.972922 1366A 1.977508 1367A 1.980116 1368A 1.984288 1369A 1.984704 1370A 1.987496 1371A 1.991587 1372A 1.992271 1373A 1.995314 1374A 1.996250 1375A 1.998240 1376A 2.000366 1377A 2.004201 1378A 2.004883 1379A 2.007598 1380A 2.009657 1381A 2.012442 1382A 2.015056 1383A 2.016029 1384A 2.021641 1385A 2.022637 1386A 2.026568 1387A 2.026893 1388A 2.027799 1389A 2.030902 1390A 2.034652 1391A 2.035547 1392A 2.036066 1393A 2.036971 1394A 2.039662 1395A 2.041334 1396A 2.042736 1397A 2.043308 1398A 2.046171 1399A 2.047611 1400A 2.049732 1401A 2.050579 1402A 2.051727 1403A 2.053123 1404A 2.055108 1405A 2.055590 1406A 2.056220 1407A 2.057244 1408A 2.058261 1409A 2.060423 1410A 2.061892 1411A 2.062942 1412A 2.063407 1413A 2.064910 1414A 2.065788 1415A 2.066272 1416A 2.067281 1417A 2.068964 1418A 2.072108 1419A 2.073082 1420A 2.074454 1421A 2.075594 1422A 2.077417 1423A 2.081062 1424A 2.083571 1425A 2.085723 1426A 2.086853 1427A 2.091902 1428A 2.092974 1429A 2.094755 1430A 2.095897 1431A 2.099349 1432A 2.100930 1433A 2.104844 1434A 2.107574 1435A 2.113749 1436A 2.114259 1437A 2.116723 1438A 2.120325 1439A 2.126022 1440A 2.126351 1441A 2.127314 1442A 2.130396 1443A 2.132995 1444A 2.134371 1445A 2.134548 1446A 2.138494 1447A 2.140455 1448A 2.143406 1449A 2.145247 1450A 2.145934 1451A 2.148255 1452A 2.150923 1453A 2.152982 1454A 2.158748 1455A 2.160209 1456A 2.161792 1457A 2.164072 1458A 2.165615 1459A 2.166808 1460A 2.169451 1461A 2.172256 1462A 2.173863 1463A 2.174976 1464A 2.178182 1465A 2.180099 1466A 2.181063 1467A 2.182235 1468A 2.186809 1469A 2.187704 1470A 2.189913 1471A 2.192844 1472A 2.194770 1473A 2.196764 1474A 2.198746 1475A 2.201312 1476A 2.205347 1477A 2.206425 1478A 2.213976 1479A 2.217618 1480A 2.221505 1481A 2.222818 1482A 2.224466 1483A 2.225607 1484A 2.230488 1485A 2.234373 1486A 2.236270 1487A 2.237590 1488A 2.240456 1489A 2.241795 1490A 2.244778 1491A 2.245941 1492A 2.249129 1493A 2.252953 1494A 2.255580 1495A 2.257466 1496A 2.258819 1497A 2.268012 1498A 2.274068 1499A 2.276054 1500A 2.279102 1501A 2.279605 1502A 2.281407 1503A 2.283183 1504A 2.285342 1505A 2.288623 1506A 2.290580 1507A 2.294852 1508A 2.298147 1509A 2.299604 1510A 2.300911 1511A 2.301850 1512A 2.303029 1513A 2.304440 1514A 2.310638 1515A 2.315640 1516A 2.322083 1517A 2.322870 1518A 2.324985 1519A 2.329259 1520A 2.332385 1521A 2.334489 1522A 2.338703 1523A 2.342622 1524A 2.346184 1525A 2.360436 1526A 2.361692 1527A 2.367954 1528A 2.370344 1529A 2.374001 1530A 2.377717 1531A 2.382136 1532A 2.383495 1533A 2.388473 1534A 2.389045 1535A 2.391910 1536A 2.403662 1537A 2.407418 1538A 2.410608 1539A 2.413729 1540A 2.420226 1541A 2.425538 1542A 2.429271 1543A 2.433743 1544A 2.438184 1545A 2.441538 1546A 2.442384 1547A 2.443046 1548A 2.446133 1549A 2.447188 1550A 2.447991 1551A 2.450935 1552A 2.454828 1553A 2.456792 1554A 2.459241 1555A 2.460885 1556A 2.462088 1557A 2.464147 1558A 2.467378 1559A 2.470361 1560A 2.477517 1561A 2.481910 1562A 2.483519 1563A 2.484566 1564A 2.485349 1565A 2.489081 1566A 2.490348 1567A 2.492853 1568A 2.495941 1569A 2.497182 1570A 2.502246 1571A 2.503533 1572A 2.508404 1573A 2.510547 1574A 2.512980 1575A 2.516215 1576A 2.518021 1577A 2.518459 1578A 2.520238 1579A 2.529234 1580A 2.529941 1581A 2.530187 1582A 2.531475 1583A 2.533248 1584A 2.538033 1585A 2.539536 1586A 2.545194 1587A 2.548275 1588A 2.556345 1589A 2.557548 1590A 2.565599 1591A 2.568326 1592A 2.573863 1593A 2.577290 1594A 2.579841 1595A 2.587860 1596A 2.593231 1597A 2.598672 1598A 2.604950 1599A 2.605774 1600A 2.607071 1601A 2.612180 1602A 2.615447 1603A 2.623009 1604A 2.626353 1605A 2.627734 1606A 2.630558 1607A 2.636253 1608A 2.639694 1609A 2.640929 1610A 2.642769 1611A 2.645174 1612A 2.647840 1613A 2.651773 1614A 2.652501 1615A 2.656257 1616A 2.658271 1617A 2.658886 1618A 2.664303 1619A 2.667213 1620A 2.672969 1621A 2.675161 1622A 2.676323 1623A 2.678030 1624A 2.683991 1625A 2.684379 1626A 2.686516 1627A 2.690887 1628A 2.693352 1629A 2.696693 1630A 2.699990 1631A 2.704391 1632A 2.706463 1633A 2.714573 1634A 2.715617 1635A 2.718869 1636A 2.722666 1637A 2.724336 1638A 2.727253 1639A 2.732563 1640A 2.736975 1641A 2.741991 1642A 2.746108 1643A 2.746732 1644A 2.750797 1645A 2.754465 1646A 2.755454 1647A 2.757660 1648A 2.762736 1649A 2.765343 1650A 2.771456 1651A 2.778514 1652A 2.792225 1653A 2.793634 1654A 2.800344 1655A 2.802803 1656A 2.803883 1657A 2.829502 1658A 2.833160 1659A 2.834211 1660A 2.836577 1661A 2.840355 1662A 2.846807 1663A 2.851069 1664A 2.855837 1665A 2.858726 1666A 2.863320 1667A 2.869301 1668A 2.870857 1669A 2.872169 1670A 2.874056 1671A 2.876124 1672A 2.880100 1673A 2.883062 1674A 2.883472 1675A 2.887905 1676A 2.888459 1677A 2.894164 1678A 2.894783 1679A 2.899924 1680A 2.905837 1681A 2.907256 1682A 2.912726 1683A 2.915473 1684A 2.917359 1685A 2.920388 1686A 2.924476 1687A 2.926067 1688A 2.929553 1689A 2.937119 1690A 2.937977 1691A 2.948512 1692A 2.952140 1693A 2.953701 1694A 2.954992 1695A 2.959989 1696A 2.962552 1697A 2.964658 1698A 2.971461 1699A 2.973106 1700A 2.976838 1701A 2.979553 1702A 2.982079 1703A 2.990264 1704A 3.000262 1705A 3.009628 1706A 3.016864 1707A 3.024946 1708A 3.031638 1709A 3.034041 1710A 3.051095 1711A 3.054392 1712A 3.058195 1713A 3.064670 1714A 3.069495 1715A 3.070058 1716A 3.106186 1717A 3.125310 1718A 3.127461 1719A 3.145574 1720A 3.147169 1721A 3.149527 1722A 3.150141 1723A 3.151261 1724A 3.157163 1725A 3.157757 1726A 3.166726 1727A 3.189925 1728A 3.191331 1729A 3.193599 1730A 3.196735 1731A 3.198902 1732A 3.209069 1733A 3.242981 1734A 3.245519 1735A 3.246344 1736A 3.248185 1737A 3.250695 1738A 3.257053 1739A 3.257685 1740A 3.259792 1741A 3.264709 1742A 3.276510 1743A 3.286195 1744A 3.289462 1745A 3.295272 1746A 3.296618 1747A 3.297780 1748A 3.299399 1749A 3.302421 1750A 3.306411 1751A 3.307264 1752A 3.311456 1753A 3.314928 1754A 3.327706 1755A 3.329357 1756A 3.333499 1757A 3.335921 1758A 3.339721 1759A 3.343494 1760A 3.348641 1761A 3.351224 1762A 3.352706 1763A 3.360895 1764A 3.363162 1765A 3.369060 1766A 3.381312 1767A 3.383623 1768A 3.384640 1769A 3.387368 1770A 3.390895 1771A 3.393711 1772A 3.406186 1773A 3.407053 1774A 3.407791 1775A 3.413832 1776A 3.417625 1777A 3.421270 1778A 3.422589 1779A 3.431976 1780A 3.435567 1781A 3.444835 1782A 3.446537 1783A 3.453168 1784A 3.458400 1785A 3.463299 1786A 3.465040 1787A 3.465515 1788A 3.467758 1789A 3.469464 1790A 3.495040 1791A 3.495629 1792A 3.500944 1793A 3.501407 1794A 3.502236 1795A 3.504086 1796A 3.524130 1797A 3.525250 1798A 3.527169 1799A 3.544641 1800A 3.545296 1801A 3.548454 1802A 3.549392 1803A 3.551663 1804A 3.552521 1805A 3.556441 1806A 3.559184 1807A 3.559858 1808A 3.560119 1809A 3.565403 1810A 3.570391 1811A 3.589111 1812A 3.596188 1813A 3.598212 1814A 3.601798 1815A 3.613624 1816A 3.615769 1817A 3.619034 1818A 3.621787 1819A 3.629322 1820A 3.648315 1821A 3.650739 1822A 3.658141 1823A 3.721982 1824A 3.729944 1825A 3.732867 1826A 3.733451 1827A 3.737939 1828A 3.741190 1829A 3.758560 1830A 3.759726 1831A 3.760759 1832A 3.762879 1833A 3.764680 1834A 3.769867 1835A 3.786628 1836A 3.788168 1837A 3.793273 1838A 3.795752 1839A 3.802269 1840A 3.809971 1841A 3.819097 1842A 3.828209 1843A 3.830603 1844A 3.840146 1845A 3.842192 1846A 3.843558 1847A 3.850585 1848A 3.863428 1849A 3.866287 1850A 3.874304 1851A 3.877354 1852A 3.884435 1853A 3.886124 1854A 3.887838 1855A 3.888657 1856A 3.903806 1857A 3.905459 1858A 3.909262 1859A 3.910138 1860A 3.912810 1861A 3.913465 1862A 3.942837 1863A 3.963557 1864A 3.964946 1865A 4.029614 1866A 4.030240 1867A 4.072905 1868A 4.174107 1869A 4.177897 1870A 4.178418 1871A 4.178688 1872A 4.182914 1873A 4.186238 1874A 4.229365 1875A 4.236161 1876A 4.236722 1877A 4.237282 1878A 4.241782 1879A 4.245317 1880A 4.249238 1881A 4.249727 1882A 4.253376 1883A 4.258833 1884A 4.262331 1885A 4.275337 1886A 4.355391 1887A 4.396690 1888A 4.426675 1889A 4.433420 1890A 4.483291 1891A 4.787504 1892A 4.811127 1893A 4.857225 1894A 9.814664 1895A 9.819321 1896A 9.823329 1897A 9.837756 1898A 9.839582 1899A 9.841664 1900A 9.844326 1901A 9.853333 1902A 9.854909 1903A 9.860624 1904A 9.865913 1905A 9.873227 1906A 9.878354 1907A 9.880077 1908A 9.881686 1909A 9.887890 1910A 9.891163 1911A 9.903876 1912A 9.917921 1913A 9.921514 1914A 9.932240 1915A 9.939260 1916A 9.950286 1917A 9.966507 1918A 10.003405 1919A 10.010352 1920A 10.012070 1921A 10.028002 1922A 10.030634 1923A 10.045518 1924A 10.047227 1925A 10.049049 1926A 10.055162 1927A 10.057429 1928A 10.063987 1929A 10.068947 1930A 10.071216 1931A 10.074473 1932A 10.079507 1933A 10.082297 1934A 10.097031 1935A 10.099501 1936A 10.107210 1937A 10.123055 1938A 10.127542 1939A 10.134299 1940A 10.138882 1941A 10.141893 1942A 10.145177 1943A 10.148179 1944A 10.157480 1945A 10.161220 1946A 10.163280 1947A 10.183899 1948A 10.210211 1949A 10.212348 1950A 10.258132 1951A 10.279473 1952A 10.280616 1953A 10.299526 1954A 10.383650 1955A 10.387145 1956A 10.392698 1957A 10.411998 1958A 10.415135 1959A 10.417523 1960A 10.434046 1961A 10.447700 1962A 10.449349 1963A 10.458505 1964A 10.467547 1965A 10.474190 1966A 10.476748 1967A 10.484611 1968A 10.495341 1969A 10.509675 1970A 10.523682 1971A 10.536661 1972A 10.538551 1973A 10.539732 1974A 10.576837 1975A 10.592115 1976A 10.610935 1977A 10.621959 1978A 10.657042 1979A 10.673591 1980A 10.694094 1981A 10.710390 1982A 10.752182 1983A 10.757203 1984A 10.764104 1985A 10.793025 1986A 10.796199 1987A 10.804176 1988A 10.806337 1989A 10.809925 1990A 10.826736 1991A 10.832359 1992A 10.833887 1993A 10.914122 1994A 10.918704 1995A 10.940957 1996A 10.946838 1997A 10.969553 1998A 11.021235 1999A 11.023368 2000A 11.051890 2001A 11.146865 2002A 11.981436 2003A 12.547542 2004A 12.551146 2005A 12.574752 2006A 13.083555 2007A 13.098638 2008A 13.170976 2009A 13.204759 2010A 13.328766 2011A 14.218545 2012A 14.287370 2013A 14.324319 2014A 130.983037 2015A 130.984088 2016A 130.988575 2017A 131.018830 2018A 131.031976 2019A 131.042204 2020A 131.057691 2021A 131.092509 2022A 131.106712 2023A 131.111048 2024A 131.133321 2025A 131.194948 Final Occupation by Irrep: A DOCC [ 258 ] @DF-RHF Final Energy: -3644.34731310428697 => Energetics <= Nuclear Repulsion Energy = 12781.2037474794651644 One-Electron Energy = -30500.3171755993134866 Two-Electron Energy = 14074.7661150155599898 Total Energy = -3644.3473131042865134 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: -3998.6572 Y: -0.3163 Z: 0.0304 Electronic Dipole Moment: [e a0] X: 4001.8276 Y: 0.4314 Z: 0.3940 Dipole Moment: [e a0] X: 3.1704 Y: 0.1151 Z: 0.4244 Total: 3.2008 Dipole Moment: [D] X: 8.0584 Y: 0.2926 Z: 1.0787 Total: 8.1356 *** tstop() called on localhost.localdomain at Fri Jul 26 16:33:24 2019 Module time: user time = 30042.33 seconds = 500.71 minutes system time = 2626.98 seconds = 43.78 minutes total time = 2407 seconds = 40.12 minutes Total time: user time = 105825.32 seconds = 1763.76 minutes system time = 7824.48 seconds = 130.41 minutes total time = 7505 seconds = 125.08 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS4768A17B Role: ORBITAL Keyword: BASIS atoms 1-6, 22-27, 43-48, 64-69, 85-90, 106-111 entry C line 164 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 7-11, 28-32, 49-53, 70-74, 91-95, 112-116 entry O line 232 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 12-21, 33-42, 54-63, 75-84, 96-105, 117-126 entry H line 36 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 127-138 entry B line 130 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 139-150 entry I line 5 (ECP: line 58) inputblock myjun-cc-pvdz-pp !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 26 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -2, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.198741358026 5.105170149507 -1.351354847225 12.000000000000 Gh(C) -3.015052208026 5.488841069507 -0.468639197225 12.000000000000 Gh(C) -2.952533648026 4.586063529507 0.745336802775 12.000000000000 Gh(C) -4.299802778026 4.519291989507 1.455877762775 12.000000000000 Gh(C) -5.453027708026 4.242700329507 0.486354962775 12.000000000000 Gh(C) -6.855114508026 4.421530099507 1.065035772775 12.000000000000 Gh(O) -1.825005348026 5.420305699507 -1.208385417225 15.994914619570 Gh(O) -1.961300368026 5.115395929507 1.575358482775 15.994914619570 Gh(O) -4.176501788026 3.486834719507 2.414654872775 15.994914619570 Gh(O) -5.380816388026 5.188101419507 -0.590104287225 15.994914619570 Gh(O) -7.213258998026 3.466240569507 2.015960842775 15.994914619570 Gh(H) -4.310471658026 5.827540459507 -2.177969737225 1.007825032230 Gh(H) -3.191874078026 6.521920059507 -0.114920187225 1.007825032230 Gh(H) -2.701399998026 3.561576939507 0.405495142775 1.007825032230 Gh(H) -4.471296968026 5.489900869507 1.960743962775 1.007825032230 Gh(H) -5.356554478026 3.218172119507 0.091864922775 1.007825032230 Gh(H) -6.939254948026 5.458606499507 1.449315582775 1.007825032230 Gh(H) -7.555028278026 4.321662249507 0.222900922775 1.007825032230 Gh(H) -1.099993728026 5.220648709507 -0.592062647225 1.007825032230 Gh(H) -1.841261188026 4.538203599507 2.349831562775 1.007825032230 Gh(H) -6.688203388026 3.566163669507 2.823732732775 1.007825032230 Gh(C) -3.884326788026 1.395006579507 -5.121159457225 12.000000000000 Gh(C) -2.712449498026 2.364551529507 -4.975605487225 12.000000000000 Gh(C) -2.734927858026 3.029211949507 -3.615313477225 12.000000000000 Gh(C) -4.116347758026 3.538657149507 -3.222409887225 12.000000000000 Gh(C) -5.226384838026 2.528974929507 -3.510453327225 12.000000000000 Gh(C) -6.643101318026 3.090144429507 -3.413774657225 12.000000000000 Gh(O) -1.505649858026 1.677188259507 -5.180847037225 15.994914619570 Gh(O) -1.819656038026 4.086869999507 -3.666914947225 15.994914619570 Gh(O) -4.039938508026 3.819465799507 -1.837056217225 15.994914619570 Gh(O) -5.088398708026 2.085401499507 -4.866448957225 15.994914619570 Gh(O) -7.018062598026 3.477106299507 -2.125444567225 15.994914619570 Gh(H) -3.950831158026 1.034244069507 -6.161691977225 1.007825032230 Gh(H) -2.846842358026 3.153750219507 -5.739052497225 1.007825032230 Gh(H) -2.443344158026 2.267422349507 -2.864650997225 1.007825032230 Gh(H) -4.315602898026 4.467929429507 -3.790956547225 1.007825032230 Gh(H) -5.127945478026 1.673883399507 -2.822839277225 1.007825032230 Gh(H) -6.734102798026 3.915592979507 -4.148800437225 1.007825032230 Gh(H) -7.326878328026 2.287700609507 -3.725308467225 1.007825032230 Gh(H) -0.810588678026 2.104694149507 -4.652706407225 1.007825032230 Gh(H) -1.744851318026 4.484324279507 -2.777909267225 1.007825032230 Gh(H) -6.489316938026 4.228331179507 -1.820469277225 1.007825032230 Gh(C) -3.661518748026 -3.707925000493 -3.744075687225 12.000000000000 Gh(C) -2.430139738026 -3.120037790493 -4.434165687225 12.000000000000 Gh(C) -2.445779938026 -1.605054490493 -4.387794637225 12.000000000000 Gh(C) -3.814574918026 -1.003420630493 -4.694853527225 12.000000000000 Gh(C) -4.976289538026 -1.745660460493 -4.036539977225 12.000000000000 Gh(C) -6.357510208026 -1.383934490493 -4.578877757225 12.000000000000 Gh(O) -1.274921708026 -3.643375710493 -3.833039727225 15.994914619570 Gh(O) -1.508934208026 -1.149673700493 -5.324043297225 15.994914619570 Gh(O) -3.752608498026 0.336941799507 -4.242167747225 15.994914619570 Gh(O) -4.825255998026 -3.145020320493 -4.306976417225 15.994914619570 Gh(O) -6.764302788026 -0.080226860493 -4.289730207225 15.994914619570 Gh(H) -3.717541808026 -4.791872160493 -3.941730927225 1.007825032230 Gh(H) -2.487227958026 -3.420229120493 -5.497653467225 1.007825032230 Gh(H) -2.178378348026 -1.300118230493 -3.357928287225 1.007825032230 Gh(H) -3.950996258026 -1.028331600493 -5.793288507225 1.007825032230 Gh(H) -4.957268948026 -1.568241610493 -2.949426487225 1.007825032230 Gh(H) -6.363823478026 -1.599347970493 -5.666798937225 1.007825032230 Gh(H) -7.077035918026 -2.062503600493 -4.099330847225 1.007825032230 Gh(H) -0.559218478026 -2.985937550493 -3.880882487225 1.007825032230 Gh(H) -1.370127108026 -0.195164600493 -5.177930027225 1.007825032230 Gh(H) -6.206025118026 0.568402179507 -4.742972677225 1.007825032230 Gh(C) -3.875268558026 -5.073942020493 1.365879012775 12.000000000000 Gh(C) -2.581641928026 -5.379795470493 0.611578572775 12.000000000000 Gh(C) -2.483491538026 -4.570118710493 -0.665837397225 12.000000000000 Gh(C) -3.790123948026 -4.516760820493 -1.451918137225 12.000000000000 Gh(C) -5.023993768026 -4.303783200493 -0.576434487225 12.000000000000 Gh(C) -6.357619178026 -4.576764440493 -1.269208327225 12.000000000000 Gh(O) -1.487518638026 -5.137889170493 1.458619212775 15.994914619570 Gh(O) -1.488097378026 -5.160277630493 -1.452310647225 15.994914619570 Gh(O) -3.630917338026 -3.462106140493 -2.382592837225 15.994914619570 Gh(O) -4.974221568026 -5.247728760493 0.503149642775 15.994914619570 Gh(O) -6.670866348026 -3.676183930493 -2.287305587225 15.994914619570 Gh(H) -4.010550478026 -5.800749590493 2.185010182775 1.007825032230 Gh(H) -2.623571148026 -6.447455990493 0.325094202775 1.007825032230 Gh(H) -2.227133888026 -3.530220460493 -0.383224617225 1.007825032230 Gh(H) -3.896299728026 -5.481528670493 -1.984530507225 1.007825032230 Gh(H) -5.022706728026 -3.276475900493 -0.178160107225 1.007825032230 Gh(H) -6.347386158026 -5.628819250493 -1.620124097225 1.007825032230 Gh(H) -7.140946898026 -4.487845860493 -0.503215567225 1.007825032230 Gh(H) -0.724817868026 -4.858946020493 0.922276752775 1.007825032230 Gh(H) -1.277604818026 -4.555220780493 -2.189260637225 1.007825032230 Gh(H) -6.053658258026 -3.760657390493 -3.029429457225 1.007825032230 Gh(C) -4.341852588026 -1.392458160493 5.138092042775 12.000000000000 Gh(C) -3.101488358026 -2.275518630493 5.154961092775 12.000000000000 Gh(C) -2.877548578026 -2.877765780493 3.784336772775 12.000000000000 Gh(C) -4.137744888026 -3.524768590493 3.224034512775 12.000000000000 Gh(C) -5.373601278026 -2.633154970493 3.376650812775 12.000000000000 Gh(C) -6.709752038026 -3.333857610493 3.141323552775 12.000000000000 Gh(O) -1.992846678026 -1.517746960493 5.561529372775 15.994914619570 Gh(O) -1.848165718026 -3.814271740493 3.923119312775 15.994914619570 Gh(O) -3.862905538026 -3.780815870493 1.860941442775 15.994914619570 Gh(O) -5.444301338026 -2.168682800493 4.732893372775 15.994914619570 Gh(O) -6.917120928026 -3.750716620493 1.827360242775 15.994914619570 Gh(H) -4.572242758026 -1.031214490493 6.154786192775 1.007825032230 Gh(H) -3.295518558026 -3.100486820493 5.866325032775 1.007825032230 Gh(H) -2.596786768026 -2.060565120493 3.091794322775 1.007825032230 Gh(H) -4.307328068026 -4.475953110493 3.765573032775 1.007825032230 Gh(H) -5.285779168026 -1.775252850493 2.690805262775 1.007825032230 Gh(H) -6.789964898026 -4.165796630493 3.870427002775 1.007825032230 Gh(H) -7.497090918026 -2.604515830493 3.380913952775 1.007825032230 Gh(H) -1.198085138026 -1.985136170493 5.259373522775 1.007825032230 Gh(H) -1.607161418026 -4.155421230493 3.038842402775 1.007825032230 Gh(H) -6.286009298026 -4.441713070493 1.575346102775 1.007825032230 Gh(C) -4.390811318026 3.723859669507 3.761339832775 12.000000000000 Gh(C) -3.203940178026 3.223313349507 4.572828112775 12.000000000000 Gh(C) -3.055839408026 1.728559589507 4.386908832775 12.000000000000 Gh(C) -4.361632048026 1.003269839507 4.682593742775 12.000000000000 Gh(C) -5.543972178026 1.636876199507 3.941293032775 12.000000000000 Gh(C) -6.926538578026 1.155374979507 4.377254992775 12.000000000000 Gh(O) -2.035471458026 3.894263869507 4.181591382775 15.994914619570 Gh(O) -2.026888868026 1.326041779507 5.239939332775 15.994914619570 Gh(O) -4.158780658026 -0.332194360493 4.267569472775 15.994914619570 Gh(O) -5.547781008026 3.048979529507 4.199573492775 15.994914619570 Gh(O) -7.218935648026 -0.158691580493 4.013427652775 15.994914619570 Gh(H) -4.566595468026 4.796494859507 3.949852522775 1.007825032230 Gh(H) -3.428584748026 3.420834849507 5.638146352775 1.007825032230 Gh(H) -2.809983728026 1.535643719507 3.325336572775 1.007825032230 Gh(H) -4.545550428026 1.040711729507 5.774002542775 1.007825032230 Gh(H) -5.427870618026 1.456089479507 2.860310362775 1.007825032230 Gh(H) -7.024879338026 1.328495919507 5.468459502775 1.007825032230 Gh(H) -7.657484238026 1.802545059507 3.871377552775 1.007825032230 Gh(H) -1.289030898026 3.359690009507 4.500115292775 1.007825032230 Gh(H) -1.849965528026 0.377047119507 5.109621582775 1.007825032230 Gh(H) -6.662036748026 -0.788216230493 4.495510182775 1.007825032230 B 1.362640471974 0.930225079507 0.960317942775 11.009305360000 B 4.084963921974 0.252513069507 0.257727732775 11.009305360000 B 3.258333231974 0.828018829507 -1.221838457225 11.009305360000 B 1.578418931974 1.245257929507 -0.781693687225 11.009305360000 B 3.265320171974 -1.242186450493 0.800839192775 11.009305360000 B 0.753716601974 -0.242232150493 -0.238442247225 11.009305360000 B 1.926301441974 -0.308037020493 -1.584902057225 11.009305360000 B 3.478058261974 -0.925261790493 -0.947285637225 11.009305360000 B 2.907737591974 1.596862179507 0.357168802775 11.009305360000 B 1.583793811974 -0.819134240493 1.234265532775 11.009305360000 B 1.931898311974 -1.582696760493 -0.339465817225 11.009305360000 B 2.910639191974 0.316207559507 1.608605762775 11.009305360000 I 1.285814851974 -3.602933400493 -0.809253977225 126.904471900000 I 4.333336341974 -2.840181190493 1.809930072775 126.904471900000 I 0.505651381974 -1.927676090493 2.758293982775 126.904471900000 I 3.514440371974 0.712455849507 3.655673402775 126.904471900000 I -0.015468888026 2.112332359507 2.152061772775 126.904471900000 I 3.512014101974 3.634808579507 0.799278022775 126.904471900000 I 6.207667981974 0.571197489507 0.576553012775 126.904471900000 I 0.501597481974 2.814458629507 -1.825836017225 126.904471900000 I 4.316589411974 1.877789629507 -2.800398527225 126.904471900000 I 1.258824681974 -0.704921400493 -3.616583467225 126.904471900000 I 4.814412451974 -2.116098630493 -2.175768967225 126.904471900000 I -1.387894778026 -0.535507920493 -0.533033877225 126.904471900000 Running in c1 symmetry. Rotational constants: A = 0.00043 B = 0.00030 C = 0.00030 [cm^-1] Rotational constants: A = 12.91399 B = 8.98971 C = 8.95341 [MHz] Nuclear repulsion = 7050.434101435547745 Charge = -2 Multiplicity = 1 Electrons = 362 Nalpha = 181 Nbeta = 181 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS4768A17B Blend: JUN-CC-PVDZ + MYJUN-CC-PVDZ-PP Number of shells: 936 Number of basis function: 2028 Number of Cartesian functions: 2130 Spherical Harmonics?: true Max angular momentum: 2 Core potential: ANONYMOUS4768A17B Number of shells: 60 Number of ECP primitives: 192 Number of ECP core electrons: 336 Max angular momentum: 4 => Loading Basis Set <= Name: (ANONYMOUS4768A17B AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-6, 22-27, 43-48, 64-69, 85-90, 106-111 entry C line 146 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 7-11, 28-32, 49-53, 70-74, 91-95, 112-116 entry O line 258 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 12-21, 33-42, 54-63, 75-84, 96-105, 117-126 entry H line 70 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 127-138 entry B line 90 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 139-150 entry I line 4988 file /home/htsun/software/psi4conda/share/psi4/basis/def2-qzvpp-jkfit.gbs Unable to find file 180, defaulting to SAD guess. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 2028 2028 0 0 0 0 ------------------------------------------------------- Total 2028 2028 181 181 181 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 26 Integrals threads: 26 Memory [MiB]: 85830 Algorithm: Disk Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS4768A17B AUX) Blend: DEF2-QZVPP-JKFIT + JUN-CC-PVDZ-JKFIT Number of shells: 3198 Number of basis function: 10158 Number of Cartesian functions: 12306 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 6.4057880759E-08. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 3 of 2028 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: -3820.52722130207894 -3.82053e+03 0.00000e+00 @DF-RHF iter 1: -3828.68794922317375 -8.16073e+00 1.19063e-03 DIIS @DF-RHF iter 2: -3745.74352505043316 8.29444e+01 4.50601e-03 DIIS @DF-RHF iter 3: -3832.19515291275684 -8.64516e+01 4.51157e-04 DIIS @DF-RHF iter 4: -3832.59832543042648 -4.03173e-01 1.83611e-04 DIIS @DF-RHF iter 5: -3832.67362846599735 -7.53030e-02 3.48333e-05 DIIS @DF-RHF iter 6: -3832.67656866991729 -2.94020e-03 1.89183e-05 DIIS @DF-RHF iter 7: -3832.67745716831587 -8.88498e-04 3.84398e-06 DIIS @DF-RHF iter 8: -3832.67750910931136 -5.19410e-05 9.05384e-07 DIIS @DF-RHF iter 9: -3832.67751322182448 -4.11251e-06 2.37039e-07 DIIS @DF-RHF iter 10: -3832.67751372750763 -5.05683e-07 8.86181e-08 DIIS @DF-RHF iter 11: -3832.67751380410800 -7.66004e-08 3.17970e-08 DIIS @DF-RHF iter 12: -3832.67751381184189 -7.73389e-09 1.15198e-08 DIIS @DF-RHF iter 13: -3832.67751381252492 -6.83031e-10 3.11663e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.518224 2A -7.518067 3A -7.517971 4A -7.517801 5A -7.517627 6A -7.517603 7A -7.517382 8A -7.517364 9A -7.517171 10A -7.516758 11A -7.516743 12A -7.516716 13A -7.475920 14A -7.475219 15A -7.475192 16A -7.475096 17A -7.474649 18A -7.474531 19A -7.474250 20A -7.473876 21A -7.473579 22A -7.473468 23A -7.473049 24A -7.472860 25A -5.349622 26A -5.349470 27A -5.349372 28A -5.349209 29A -5.349036 30A -5.349011 31A -5.348725 32A -5.348707 33A -5.348530 34A -5.348128 35A -5.348098 36A -5.348083 37A -5.340439 38A -5.340436 39A -5.340288 40A -5.340280 41A -5.340187 42A -5.340178 43A -5.340022 44A -5.340005 45A -5.339842 46A -5.339836 47A -5.339822 48A -5.339806 49A -5.339602 50A -5.339567 51A -5.339518 52A -5.339511 53A -5.339380 54A -5.339363 55A -5.338972 56A -5.338949 57A -5.338941 58A -5.338941 59A -5.338925 60A -5.338896 61A -2.078610 62A -2.078467 63A -2.078359 64A -2.078203 65A -2.078031 66A -2.078004 67A -2.077697 68A -2.077579 69A -2.077501 70A -2.077090 71A -2.077071 72A -2.077031 73A -2.074260 74A -2.074258 75A -2.074117 76A -2.074109 77A -2.074012 78A -2.074005 79A -2.073857 80A -2.073841 81A -2.073680 82A -2.073673 83A -2.073658 84A -2.073642 85A -2.073375 86A -2.073341 87A -2.073282 88A -2.073274 89A -2.073165 90A -2.073152 91A -2.072774 92A -2.072735 93A -2.072733 94A -2.072725 95A -2.072723 96A -2.072685 97A -2.064654 98A -2.064651 99A -2.064505 100A -2.064505 101A -2.064397 102A -2.064395 103A -2.064230 104A -2.064229 105A -2.064055 106A -2.064054 107A -2.064030 108A -2.064029 109A -2.063788 110A -2.063783 111A -2.063663 112A -2.063658 113A -2.063577 114A -2.063572 115A -2.063158 116A -2.063155 117A -2.063154 118A -2.063147 119A -2.063108 120A -2.063102 121A -0.911234 122A -0.763586 123A -0.763259 124A -0.763134 125A -0.711199 126A -0.703106 127A -0.702894 128A -0.702839 129A -0.702386 130A -0.702146 131A -0.690188 132A -0.690026 133A -0.689964 134A -0.646090 135A -0.645954 136A -0.645792 137A -0.469349 138A -0.469113 139A -0.469038 140A -0.468843 141A -0.468745 142A -0.359612 143A -0.306878 144A -0.306838 145A -0.306433 146A -0.306157 147A -0.287563 148A -0.287511 149A -0.287430 150A -0.281334 151A -0.281226 152A -0.281180 153A -0.234362 154A -0.234351 155A -0.234239 156A -0.234182 157A -0.234050 158A -0.196297 159A -0.196197 160A -0.196031 161A -0.195821 162A -0.195617 163A -0.180752 164A -0.179845 165A -0.178994 166A -0.178786 167A -0.164773 168A -0.164647 169A -0.164091 170A -0.161806 171A -0.161783 172A -0.161519 173A -0.161121 174A -0.155238 175A -0.155173 176A -0.154799 177A -0.154562 178A -0.154371 179A -0.134103 180A -0.134068 181A -0.133864 Virtual: 182A 0.115594 183A 0.123807 184A 0.124040 185A 0.137428 186A 0.137492 187A 0.145396 188A 0.152262 189A 0.152632 190A 0.153474 191A 0.158061 192A 0.161298 193A 0.164747 194A 0.164939 195A 0.173923 196A 0.176102 197A 0.176300 198A 0.177434 199A 0.178098 200A 0.178502 201A 0.181355 202A 0.181671 203A 0.182673 204A 0.187119 205A 0.189167 206A 0.189759 207A 0.195312 208A 0.196174 209A 0.198881 210A 0.201488 211A 0.201673 212A 0.203054 213A 0.203555 214A 0.208335 215A 0.209874 216A 0.212458 217A 0.215823 218A 0.217020 219A 0.217920 220A 0.219359 221A 0.219410 222A 0.220384 223A 0.222067 224A 0.222423 225A 0.225306 226A 0.228214 227A 0.228332 228A 0.231805 229A 0.233755 230A 0.233970 231A 0.235498 232A 0.236050 233A 0.236637 234A 0.237396 235A 0.238730 236A 0.239077 237A 0.242016 238A 0.242693 239A 0.243701 240A 0.245822 241A 0.247781 242A 0.248540 243A 0.249835 244A 0.251120 245A 0.254935 246A 0.255941 247A 0.256306 248A 0.257283 249A 0.258779 250A 0.260376 251A 0.261201 252A 0.262743 253A 0.263300 254A 0.265808 255A 0.267347 256A 0.268584 257A 0.270962 258A 0.271682 259A 0.272790 260A 0.272928 261A 0.274221 262A 0.274806 263A 0.276729 264A 0.278283 265A 0.278823 266A 0.280380 267A 0.281734 268A 0.283301 269A 0.284036 270A 0.284834 271A 0.287765 272A 0.289413 273A 0.290174 274A 0.290589 275A 0.293317 276A 0.295109 277A 0.295554 278A 0.298384 279A 0.300172 280A 0.301867 281A 0.302840 282A 0.304046 283A 0.304298 284A 0.305059 285A 0.305608 286A 0.306001 287A 0.306304 288A 0.307713 289A 0.308533 290A 0.310328 291A 0.310965 292A 0.311703 293A 0.311796 294A 0.313068 295A 0.313928 296A 0.315163 297A 0.318001 298A 0.318725 299A 0.319423 300A 0.320478 301A 0.321970 302A 0.322171 303A 0.323565 304A 0.324618 305A 0.325043 306A 0.326836 307A 0.327211 308A 0.328207 309A 0.329067 310A 0.331137 311A 0.331856 312A 0.332774 313A 0.334976 314A 0.336539 315A 0.337833 316A 0.338046 317A 0.340014 318A 0.340360 319A 0.341391 320A 0.343979 321A 0.344688 322A 0.346406 323A 0.347191 324A 0.347390 325A 0.349708 326A 0.350810 327A 0.352049 328A 0.353725 329A 0.354729 330A 0.355290 331A 0.355840 332A 0.356531 333A 0.357385 334A 0.357637 335A 0.358128 336A 0.359336 337A 0.360445 338A 0.361738 339A 0.362886 340A 0.363458 341A 0.364016 342A 0.364316 343A 0.365396 344A 0.366627 345A 0.366951 346A 0.368557 347A 0.369571 348A 0.370709 349A 0.371795 350A 0.373527 351A 0.374122 352A 0.375676 353A 0.377068 354A 0.378106 355A 0.379819 356A 0.380567 357A 0.381415 358A 0.382224 359A 0.384981 360A 0.386246 361A 0.387476 362A 0.387844 363A 0.389320 364A 0.389960 365A 0.391151 366A 0.392372 367A 0.392542 368A 0.393258 369A 0.393728 370A 0.394125 371A 0.394728 372A 0.397222 373A 0.398126 374A 0.398653 375A 0.399341 376A 0.400565 377A 0.402520 378A 0.402816 379A 0.404271 380A 0.405511 381A 0.407306 382A 0.407534 383A 0.408790 384A 0.410102 385A 0.411008 386A 0.411362 387A 0.413216 388A 0.413535 389A 0.415495 390A 0.415954 391A 0.416589 392A 0.417820 393A 0.419360 394A 0.420281 395A 0.423147 396A 0.424396 397A 0.425116 398A 0.426517 399A 0.428457 400A 0.429119 401A 0.430344 402A 0.432137 403A 0.432830 404A 0.434752 405A 0.435283 406A 0.436926 407A 0.438280 408A 0.440686 409A 0.440979 410A 0.443155 411A 0.445029 412A 0.445830 413A 0.447350 414A 0.448591 415A 0.449382 416A 0.451825 417A 0.452990 418A 0.453325 419A 0.454130 420A 0.456531 421A 0.457447 422A 0.458660 423A 0.459060 424A 0.461267 425A 0.462181 426A 0.463719 427A 0.464299 428A 0.464821 429A 0.466460 430A 0.467440 431A 0.467666 432A 0.469539 433A 0.470250 434A 0.470658 435A 0.472614 436A 0.475011 437A 0.475477 438A 0.476100 439A 0.478224 440A 0.478734 441A 0.481580 442A 0.482129 443A 0.483188 444A 0.484028 445A 0.484318 446A 0.486810 447A 0.487958 448A 0.488072 449A 0.489219 450A 0.489612 451A 0.491923 452A 0.492520 453A 0.494973 454A 0.495652 455A 0.496846 456A 0.497397 457A 0.498291 458A 0.499157 459A 0.499599 460A 0.501338 461A 0.502993 462A 0.503304 463A 0.504359 464A 0.505003 465A 0.506453 466A 0.508685 467A 0.510223 468A 0.511042 469A 0.512250 470A 0.513622 471A 0.514330 472A 0.516592 473A 0.518400 474A 0.519348 475A 0.520250 476A 0.521834 477A 0.523058 478A 0.525322 479A 0.526732 480A 0.528102 481A 0.529298 482A 0.530085 483A 0.531615 484A 0.532903 485A 0.534090 486A 0.535095 487A 0.536626 488A 0.537420 489A 0.538632 490A 0.540347 491A 0.541203 492A 0.541967 493A 0.543306 494A 0.544470 495A 0.546186 496A 0.547534 497A 0.548675 498A 0.549823 499A 0.550973 500A 0.551978 501A 0.553019 502A 0.554821 503A 0.556162 504A 0.557278 505A 0.558469 506A 0.560384 507A 0.561960 508A 0.563756 509A 0.564321 510A 0.564911 511A 0.565165 512A 0.567885 513A 0.568631 514A 0.569889 515A 0.571502 516A 0.572423 517A 0.573378 518A 0.575449 519A 0.576756 520A 0.577694 521A 0.578376 522A 0.579824 523A 0.581128 524A 0.582221 525A 0.582781 526A 0.584132 527A 0.587249 528A 0.588332 529A 0.590697 530A 0.591463 531A 0.591852 532A 0.593778 533A 0.595178 534A 0.595575 535A 0.597561 536A 0.599926 537A 0.600213 538A 0.601436 539A 0.602174 540A 0.603058 541A 0.604954 542A 0.606488 543A 0.607643 544A 0.608758 545A 0.609402 546A 0.611353 547A 0.613409 548A 0.614690 549A 0.616974 550A 0.619410 551A 0.620418 552A 0.622194 553A 0.623758 554A 0.625625 555A 0.628580 556A 0.630137 557A 0.631534 558A 0.634491 559A 0.635013 560A 0.636035 561A 0.636923 562A 0.638729 563A 0.641678 564A 0.643705 565A 0.646693 566A 0.647690 567A 0.648820 568A 0.650157 569A 0.651324 570A 0.652624 571A 0.653944 572A 0.656290 573A 0.656620 574A 0.659817 575A 0.661674 576A 0.662600 577A 0.664155 578A 0.666344 579A 0.667941 580A 0.669471 581A 0.669944 582A 0.671866 583A 0.674266 584A 0.676632 585A 0.677232 586A 0.678322 587A 0.679834 588A 0.681951 589A 0.685418 590A 0.686004 591A 0.688289 592A 0.691529 593A 0.692766 594A 0.696037 595A 0.697098 596A 0.699902 597A 0.700520 598A 0.702802 599A 0.704092 600A 0.704712 601A 0.706679 602A 0.711041 603A 0.711849 604A 0.712696 605A 0.714717 606A 0.714801 607A 0.717179 608A 0.717547 609A 0.720277 610A 0.721541 611A 0.722912 612A 0.724052 613A 0.725333 614A 0.728052 615A 0.729963 616A 0.731722 617A 0.734196 618A 0.736678 619A 0.738615 620A 0.741153 621A 0.742170 622A 0.743442 623A 0.745228 624A 0.747280 625A 0.748780 626A 0.750286 627A 0.752126 628A 0.754075 629A 0.757342 630A 0.758083 631A 0.760433 632A 0.762473 633A 0.763953 634A 0.765385 635A 0.768721 636A 0.769388 637A 0.770629 638A 0.773014 639A 0.775119 640A 0.776848 641A 0.778863 642A 0.779371 643A 0.783338 644A 0.783613 645A 0.785883 646A 0.787720 647A 0.789437 648A 0.791643 649A 0.793336 650A 0.794821 651A 0.796612 652A 0.799358 653A 0.800135 654A 0.801319 655A 0.806104 656A 0.806205 657A 0.808763 658A 0.809826 659A 0.810633 660A 0.811072 661A 0.813682 662A 0.815282 663A 0.819641 664A 0.820822 665A 0.821701 666A 0.822332 667A 0.823141 668A 0.825449 669A 0.825819 670A 0.828079 671A 0.828735 672A 0.830515 673A 0.832787 674A 0.834308 675A 0.835315 676A 0.836298 677A 0.837666 678A 0.838862 679A 0.841827 680A 0.845274 681A 0.845848 682A 0.846703 683A 0.848377 684A 0.850815 685A 0.851414 686A 0.852508 687A 0.853066 688A 0.855733 689A 0.857511 690A 0.858136 691A 0.860046 692A 0.863090 693A 0.864510 694A 0.864619 695A 0.865936 696A 0.866666 697A 0.869156 698A 0.871011 699A 0.873175 700A 0.875255 701A 0.877126 702A 0.877944 703A 0.879500 704A 0.879940 705A 0.881780 706A 0.884652 707A 0.886111 708A 0.887434 709A 0.888502 710A 0.889125 711A 0.891338 712A 0.891893 713A 0.894423 714A 0.896202 715A 0.898637 716A 0.898735 717A 0.900316 718A 0.902463 719A 0.903908 720A 0.904840 721A 0.906329 722A 0.907405 723A 0.911110 724A 0.912631 725A 0.914062 726A 0.915025 727A 0.916947 728A 0.918718 729A 0.919825 730A 0.920262 731A 0.922964 732A 0.925284 733A 0.927381 734A 0.928491 735A 0.930414 736A 0.932609 737A 0.933976 738A 0.934611 739A 0.935945 740A 0.937982 741A 0.939384 742A 0.940825 743A 0.942779 744A 0.944131 745A 0.945309 746A 0.947736 747A 0.949246 748A 0.950940 749A 0.951033 750A 0.954830 751A 0.954960 752A 0.955839 753A 0.956426 754A 0.960779 755A 0.960938 756A 0.962915 757A 0.963849 758A 0.964655 759A 0.968140 760A 0.970470 761A 0.972589 762A 0.973960 763A 0.975666 764A 0.976895 765A 0.977524 766A 0.980745 767A 0.981369 768A 0.984422 769A 0.984607 770A 0.987097 771A 0.987696 772A 0.990222 773A 0.991344 774A 0.992844 775A 0.994727 776A 0.995574 777A 0.998938 778A 0.999724 779A 1.001450 780A 1.002794 781A 1.005240 782A 1.006940 783A 1.008638 784A 1.010860 785A 1.011794 786A 1.013654 787A 1.015004 788A 1.015832 789A 1.017568 790A 1.019280 791A 1.021153 792A 1.023152 793A 1.023965 794A 1.024968 795A 1.028053 796A 1.029869 797A 1.031938 798A 1.034629 799A 1.036166 800A 1.038363 801A 1.039152 802A 1.040476 803A 1.041230 804A 1.043037 805A 1.046719 806A 1.047636 807A 1.048373 808A 1.052371 809A 1.054978 810A 1.056286 811A 1.061145 812A 1.063066 813A 1.064877 814A 1.066872 815A 1.067179 816A 1.070609 817A 1.071430 818A 1.072657 819A 1.073391 820A 1.076573 821A 1.079285 822A 1.081035 823A 1.083973 824A 1.085677 825A 1.089497 826A 1.091309 827A 1.092217 828A 1.093744 829A 1.097967 830A 1.099062 831A 1.100593 832A 1.101099 833A 1.102673 834A 1.104900 835A 1.108375 836A 1.112648 837A 1.114562 838A 1.115697 839A 1.118670 840A 1.121363 841A 1.122104 842A 1.124184 843A 1.127721 844A 1.128229 845A 1.129484 846A 1.130532 847A 1.133413 848A 1.134569 849A 1.137273 850A 1.138640 851A 1.139464 852A 1.141046 853A 1.141065 854A 1.144552 855A 1.146562 856A 1.148593 857A 1.151947 858A 1.154708 859A 1.156164 860A 1.157720 861A 1.158559 862A 1.161300 863A 1.162986 864A 1.165579 865A 1.166781 866A 1.168462 867A 1.171555 868A 1.173394 869A 1.174297 870A 1.176974 871A 1.179812 872A 1.182457 873A 1.185668 874A 1.187716 875A 1.189918 876A 1.192247 877A 1.194111 878A 1.195136 879A 1.198878 880A 1.199852 881A 1.200793 882A 1.203467 883A 1.207495 884A 1.209107 885A 1.214337 886A 1.215137 887A 1.219485 888A 1.223801 889A 1.224637 890A 1.225308 891A 1.227518 892A 1.229794 893A 1.234697 894A 1.236257 895A 1.238426 896A 1.242062 897A 1.243428 898A 1.245256 899A 1.249229 900A 1.252495 901A 1.257028 902A 1.257854 903A 1.260437 904A 1.260733 905A 1.262882 906A 1.264699 907A 1.267463 908A 1.269299 909A 1.273955 910A 1.275888 911A 1.277516 912A 1.278330 913A 1.280884 914A 1.282275 915A 1.284861 916A 1.286389 917A 1.289269 918A 1.290086 919A 1.292827 920A 1.295398 921A 1.297060 922A 1.297554 923A 1.299249 924A 1.302436 925A 1.304568 926A 1.305263 927A 1.306431 928A 1.308329 929A 1.309543 930A 1.312138 931A 1.312536 932A 1.316030 933A 1.317187 934A 1.318277 935A 1.319595 936A 1.322102 937A 1.324111 938A 1.324623 939A 1.325601 940A 1.328196 941A 1.329000 942A 1.331873 943A 1.332500 944A 1.334669 945A 1.336440 946A 1.340708 947A 1.341022 948A 1.342246 949A 1.346010 950A 1.347802 951A 1.349098 952A 1.349824 953A 1.351057 954A 1.356062 955A 1.356590 956A 1.360039 957A 1.362538 958A 1.366207 959A 1.370909 960A 1.372156 961A 1.372993 962A 1.375991 963A 1.376872 964A 1.378137 965A 1.379807 966A 1.381957 967A 1.385588 968A 1.387832 969A 1.390785 970A 1.391357 971A 1.394828 972A 1.396916 973A 1.397536 974A 1.401301 975A 1.404000 976A 1.406163 977A 1.408356 978A 1.411311 979A 1.413087 980A 1.414771 981A 1.419199 982A 1.420085 983A 1.423047 984A 1.426993 985A 1.427480 986A 1.431288 987A 1.433371 988A 1.437609 989A 1.442632 990A 1.446294 991A 1.447635 992A 1.449643 993A 1.455984 994A 1.456631 995A 1.460545 996A 1.461964 997A 1.463606 998A 1.465280 999A 1.468603 1000A 1.472844 1001A 1.477437 1002A 1.480034 1003A 1.483029 1004A 1.486005 1005A 1.489369 1006A 1.495626 1007A 1.497137 1008A 1.504734 1009A 1.510060 1010A 1.512412 1011A 1.513100 1012A 1.517807 1013A 1.522913 1014A 1.530569 1015A 1.539617 1016A 1.544920 1017A 1.547311 1018A 1.548995 1019A 1.551370 1020A 1.553060 1021A 1.554937 1022A 1.558021 1023A 1.559674 1024A 1.563771 1025A 1.567078 1026A 1.567954 1027A 1.569250 1028A 1.574911 1029A 1.576644 1030A 1.578484 1031A 1.582551 1032A 1.583648 1033A 1.585001 1034A 1.588653 1035A 1.592030 1036A 1.594254 1037A 1.597544 1038A 1.599775 1039A 1.607107 1040A 1.623460 1041A 1.633535 1042A 1.645463 1043A 1.648196 1044A 1.654433 1045A 1.657770 1046A 1.660286 1047A 1.663825 1048A 1.665830 1049A 1.667333 1050A 1.673746 1051A 1.676644 1052A 1.683109 1053A 1.685134 1054A 1.690136 1055A 1.691592 1056A 1.693844 1057A 1.701914 1058A 1.705146 1059A 1.727957 1060A 1.730190 1061A 1.730286 1062A 1.732048 1063A 1.732396 1064A 1.738764 1065A 1.747542 1066A 1.748342 1067A 1.774012 1068A 1.809277 1069A 1.809401 1070A 1.812462 1071A 1.816035 1072A 1.816288 1073A 1.818592 1074A 1.821548 1075A 1.824062 1076A 1.834990 1077A 1.836359 1078A 1.840526 1079A 1.844296 1080A 1.845599 1081A 1.848676 1082A 1.851054 1083A 1.854364 1084A 1.869151 1085A 1.872228 1086A 1.875304 1087A 1.879026 1088A 1.881267 1089A 1.884227 1090A 1.885538 1091A 1.905020 1092A 1.908634 1093A 1.911846 1094A 1.915977 1095A 1.917593 1096A 1.920185 1097A 1.920842 1098A 1.923599 1099A 1.926123 1100A 1.929295 1101A 1.930936 1102A 1.934049 1103A 1.936666 1104A 1.938264 1105A 1.940758 1106A 1.943240 1107A 1.944713 1108A 1.950067 1109A 1.954384 1110A 1.956895 1111A 1.959777 1112A 1.968815 1113A 1.971449 1114A 1.974360 1115A 1.976841 1116A 1.979467 1117A 1.980709 1118A 1.981095 1119A 1.982765 1120A 1.985632 1121A 1.987017 1122A 1.989817 1123A 1.991186 1124A 1.996442 1125A 1.998507 1126A 2.001027 1127A 2.003785 1128A 2.003912 1129A 2.009046 1130A 2.010898 1131A 2.012498 1132A 2.017236 1133A 2.019056 1134A 2.024865 1135A 2.027812 1136A 2.030623 1137A 2.031189 1138A 2.034250 1139A 2.038680 1140A 2.042970 1141A 2.045006 1142A 2.046360 1143A 2.049004 1144A 2.051033 1145A 2.052086 1146A 2.054464 1147A 2.055911 1148A 2.060737 1149A 2.062255 1150A 2.065805 1151A 2.069253 1152A 2.072761 1153A 2.081902 1154A 2.082535 1155A 2.084852 1156A 2.088965 1157A 2.089200 1158A 2.091872 1159A 2.103051 1160A 2.106154 1161A 2.115605 1162A 2.121912 1163A 2.122760 1164A 2.130024 1165A 2.136610 1166A 2.137338 1167A 2.138835 1168A 2.146838 1169A 2.150715 1170A 2.154830 1171A 2.158788 1172A 2.160479 1173A 2.169851 1174A 2.174495 1175A 2.175847 1176A 2.179681 1177A 2.180761 1178A 2.184755 1179A 2.185610 1180A 2.190166 1181A 2.191133 1182A 2.193442 1183A 2.194578 1184A 2.198816 1185A 2.201976 1186A 2.206711 1187A 2.210552 1188A 2.212249 1189A 2.213806 1190A 2.218613 1191A 2.222430 1192A 2.224845 1193A 2.225091 1194A 2.228631 1195A 2.231490 1196A 2.236110 1197A 2.236794 1198A 2.239601 1199A 2.246694 1200A 2.248723 1201A 2.250165 1202A 2.252423 1203A 2.255152 1204A 2.257207 1205A 2.260126 1206A 2.266817 1207A 2.268155 1208A 2.270936 1209A 2.273357 1210A 2.276049 1211A 2.279746 1212A 2.281330 1213A 2.284012 1214A 2.284805 1215A 2.286618 1216A 2.289445 1217A 2.290992 1218A 2.291758 1219A 2.295898 1220A 2.297538 1221A 2.299544 1222A 2.300625 1223A 2.304045 1224A 2.305054 1225A 2.308853 1226A 2.309703 1227A 2.312012 1228A 2.315989 1229A 2.317809 1230A 2.320070 1231A 2.323520 1232A 2.325622 1233A 2.326858 1234A 2.331445 1235A 2.333698 1236A 2.336051 1237A 2.341525 1238A 2.342369 1239A 2.347234 1240A 2.354997 1241A 2.358460 1242A 2.360967 1243A 2.362677 1244A 2.364381 1245A 2.369409 1246A 2.373352 1247A 2.374553 1248A 2.379198 1249A 2.380670 1250A 2.382868 1251A 2.386381 1252A 2.387357 1253A 2.388772 1254A 2.392216 1255A 2.396317 1256A 2.397853 1257A 2.401401 1258A 2.403548 1259A 2.404494 1260A 2.407554 1261A 2.408913 1262A 2.409781 1263A 2.412347 1264A 2.415841 1265A 2.417396 1266A 2.418209 1267A 2.422888 1268A 2.424114 1269A 2.426709 1270A 2.432313 1271A 2.433156 1272A 2.438926 1273A 2.441684 1274A 2.445148 1275A 2.450280 1276A 2.450411 1277A 2.453847 1278A 2.455373 1279A 2.462802 1280A 2.466404 1281A 2.467340 1282A 2.469219 1283A 2.474571 1284A 2.480113 1285A 2.481902 1286A 2.486849 1287A 2.487908 1288A 2.488948 1289A 2.490916 1290A 2.494322 1291A 2.497884 1292A 2.498797 1293A 2.501588 1294A 2.504274 1295A 2.508547 1296A 2.511734 1297A 2.516685 1298A 2.516947 1299A 2.520917 1300A 2.525895 1301A 2.528197 1302A 2.528421 1303A 2.531748 1304A 2.533256 1305A 2.535421 1306A 2.536153 1307A 2.541482 1308A 2.545870 1309A 2.547693 1310A 2.548428 1311A 2.550683 1312A 2.552775 1313A 2.554844 1314A 2.557476 1315A 2.564252 1316A 2.566155 1317A 2.569926 1318A 2.570947 1319A 2.575532 1320A 2.578305 1321A 2.578811 1322A 2.579788 1323A 2.583362 1324A 2.583474 1325A 2.587052 1326A 2.589283 1327A 2.590693 1328A 2.594938 1329A 2.597312 1330A 2.598591 1331A 2.599889 1332A 2.603468 1333A 2.604595 1334A 2.607217 1335A 2.610183 1336A 2.613097 1337A 2.615595 1338A 2.618737 1339A 2.621678 1340A 2.622453 1341A 2.624318 1342A 2.629206 1343A 2.633707 1344A 2.637834 1345A 2.642482 1346A 2.644224 1347A 2.646257 1348A 2.650043 1349A 2.650569 1350A 2.655336 1351A 2.656988 1352A 2.661850 1353A 2.662647 1354A 2.667211 1355A 2.669457 1356A 2.670644 1357A 2.672628 1358A 2.675433 1359A 2.678439 1360A 2.679888 1361A 2.681989 1362A 2.684827 1363A 2.686575 1364A 2.688687 1365A 2.689849 1366A 2.692542 1367A 2.697421 1368A 2.698575 1369A 2.700449 1370A 2.704861 1371A 2.710003 1372A 2.712744 1373A 2.719405 1374A 2.721980 1375A 2.725478 1376A 2.726180 1377A 2.728368 1378A 2.733223 1379A 2.739635 1380A 2.747043 1381A 2.749708 1382A 2.752784 1383A 2.753862 1384A 2.754558 1385A 2.761624 1386A 2.763641 1387A 2.765423 1388A 2.766106 1389A 2.771145 1390A 2.773267 1391A 2.773606 1392A 2.775599 1393A 2.778571 1394A 2.782834 1395A 2.785944 1396A 2.787839 1397A 2.790121 1398A 2.795160 1399A 2.800817 1400A 2.802151 1401A 2.804354 1402A 2.807615 1403A 2.813489 1404A 2.814518 1405A 2.821359 1406A 2.824518 1407A 2.827134 1408A 2.829067 1409A 2.833454 1410A 2.833678 1411A 2.834795 1412A 2.841059 1413A 2.849027 1414A 2.851143 1415A 2.852317 1416A 2.858359 1417A 2.860387 1418A 2.865508 1419A 2.866552 1420A 2.867926 1421A 2.869538 1422A 2.869982 1423A 2.877778 1424A 2.882037 1425A 2.888773 1426A 2.890918 1427A 2.894427 1428A 2.897022 1429A 2.902223 1430A 2.903335 1431A 2.906366 1432A 2.909279 1433A 2.911428 1434A 2.913481 1435A 2.915990 1436A 2.917701 1437A 2.918857 1438A 2.925775 1439A 2.928834 1440A 2.931135 1441A 2.935241 1442A 2.936091 1443A 2.938398 1444A 2.941206 1445A 2.943705 1446A 2.945008 1447A 2.949961 1448A 2.950946 1449A 2.959767 1450A 2.961147 1451A 2.973186 1452A 2.978546 1453A 2.982584 1454A 2.987233 1455A 2.990446 1456A 2.992220 1457A 2.997920 1458A 2.998101 1459A 3.007305 1460A 3.011298 1461A 3.013115 1462A 3.016581 1463A 3.020367 1464A 3.025218 1465A 3.029879 1466A 3.030835 1467A 3.034517 1468A 3.037550 1469A 3.038966 1470A 3.045220 1471A 3.052047 1472A 3.054754 1473A 3.057892 1474A 3.060694 1475A 3.063014 1476A 3.065996 1477A 3.067893 1478A 3.069874 1479A 3.070613 1480A 3.078299 1481A 3.080176 1482A 3.092582 1483A 3.101296 1484A 3.107754 1485A 3.108308 1486A 3.113402 1487A 3.114961 1488A 3.121529 1489A 3.128421 1490A 3.130201 1491A 3.132892 1492A 3.133978 1493A 3.142321 1494A 3.142701 1495A 3.150032 1496A 3.152477 1497A 3.154255 1498A 3.166208 1499A 3.167231 1500A 3.168429 1501A 3.173819 1502A 3.181216 1503A 3.183127 1504A 3.192163 1505A 3.200486 1506A 3.205253 1507A 3.214168 1508A 3.219120 1509A 3.227751 1510A 3.232110 1511A 3.237314 1512A 3.240505 1513A 3.242141 1514A 3.247417 1515A 3.251961 1516A 3.257560 1517A 3.261145 1518A 3.262897 1519A 3.269455 1520A 3.271794 1521A 3.273733 1522A 3.274778 1523A 3.287869 1524A 3.291722 1525A 3.301513 1526A 3.311445 1527A 3.312386 1528A 3.317493 1529A 3.318509 1530A 3.325213 1531A 3.332598 1532A 3.338096 1533A 3.339743 1534A 3.341968 1535A 3.344717 1536A 3.349807 1537A 3.353413 1538A 3.366673 1539A 3.375276 1540A 3.376160 1541A 3.378481 1542A 3.382066 1543A 3.384636 1544A 3.392581 1545A 3.397934 1546A 3.402405 1547A 3.409716 1548A 3.411650 1549A 3.417698 1550A 3.425674 1551A 3.426859 1552A 3.433192 1553A 3.436970 1554A 3.444599 1555A 3.452593 1556A 3.459085 1557A 3.462333 1558A 3.480596 1559A 3.484895 1560A 3.488722 1561A 3.499540 1562A 3.501386 1563A 3.518745 1564A 3.536313 1565A 3.539000 1566A 3.545783 1567A 3.550240 1568A 3.556474 1569A 3.561292 1570A 3.569702 1571A 3.570682 1572A 3.591608 1573A 3.608524 1574A 3.610673 1575A 3.633812 1576A 3.652414 1577A 3.667156 1578A 3.674528 1579A 3.678599 1580A 3.681167 1581A 3.683368 1582A 3.684063 1583A 3.692693 1584A 3.694824 1585A 3.700853 1586A 3.702391 1587A 3.705201 1588A 3.718496 1589A 3.725203 1590A 3.725736 1591A 3.743120 1592A 3.746147 1593A 3.753955 1594A 3.764618 1595A 3.771449 1596A 3.779354 1597A 3.785823 1598A 3.788546 1599A 3.790081 1600A 3.821323 1601A 3.824936 1602A 3.835767 1603A 3.853453 1604A 3.858807 1605A 3.863654 1606A 3.865044 1607A 3.870174 1608A 3.874743 1609A 3.879070 1610A 3.887135 1611A 3.889135 1612A 3.906331 1613A 3.911775 1614A 3.915201 1615A 3.921805 1616A 3.924687 1617A 3.926867 1618A 3.947230 1619A 3.952592 1620A 3.960412 1621A 3.986423 1622A 3.989711 1623A 3.993131 1624A 4.000844 1625A 4.012507 1626A 4.019961 1627A 4.039295 1628A 4.044136 1629A 4.055545 1630A 4.062130 1631A 4.065615 1632A 4.069942 1633A 4.078420 1634A 4.081108 1635A 4.085005 1636A 4.095163 1637A 4.099487 1638A 4.110992 1639A 4.120967 1640A 4.126765 1641A 4.150090 1642A 4.183053 1643A 4.189624 1644A 4.196829 1645A 4.212230 1646A 4.215417 1647A 4.231669 1648A 4.243373 1649A 4.249111 1650A 4.255399 1651A 4.259218 1652A 4.261825 1653A 4.274357 1654A 4.413619 1655A 4.414886 1656A 4.419402 1657A 4.420401 1658A 4.427421 1659A 4.429818 1660A 4.492439 1661A 4.498850 1662A 4.502363 1663A 4.503798 1664A 4.504209 1665A 4.507620 1666A 4.538227 1667A 4.540046 1668A 4.544475 1669A 4.552048 1670A 4.556602 1671A 4.562213 1672A 4.587002 1673A 4.589158 1674A 4.592364 1675A 4.593905 1676A 4.594963 1677A 4.596205 1678A 4.601134 1679A 4.608206 1680A 4.609221 1681A 4.610930 1682A 4.617287 1683A 4.619008 1684A 4.648941 1685A 4.649167 1686A 4.652580 1687A 4.653789 1688A 4.655916 1689A 4.657342 1690A 4.658043 1691A 4.661059 1692A 4.662786 1693A 4.665731 1694A 4.667531 1695A 4.672239 1696A 4.674996 1697A 4.679913 1698A 4.685954 1699A 4.691745 1700A 4.695119 1701A 4.698294 1702A 4.703066 1703A 4.705011 1704A 4.707240 1705A 4.710024 1706A 4.712463 1707A 4.716447 1708A 4.735003 1709A 4.741399 1710A 4.748192 1711A 4.750262 1712A 4.753318 1713A 4.759482 1714A 4.761345 1715A 4.763266 1716A 4.766896 1717A 4.770000 1718A 4.774021 1719A 4.775155 1720A 4.790107 1721A 4.792844 1722A 4.793904 1723A 4.795706 1724A 4.797996 1725A 4.801681 1726A 4.806525 1727A 4.812372 1728A 4.814604 1729A 4.819539 1730A 4.820692 1731A 4.823305 1732A 4.850769 1733A 4.854104 1734A 4.856156 1735A 4.857641 1736A 4.858845 1737A 4.859875 1738A 4.862180 1739A 4.864521 1740A 4.867920 1741A 4.869413 1742A 4.871535 1743A 4.874373 1744A 4.881313 1745A 4.890776 1746A 4.892825 1747A 4.894201 1748A 4.896732 1749A 4.897572 1750A 4.935022 1751A 4.938268 1752A 4.940039 1753A 4.941991 1754A 4.942843 1755A 4.948498 1756A 4.949154 1757A 4.951808 1758A 4.954141 1759A 4.967350 1760A 4.967669 1761A 4.973235 1762A 4.988846 1763A 4.991471 1764A 4.994598 1765A 4.995662 1766A 4.998036 1767A 4.998425 1768A 5.005797 1769A 5.007570 1770A 5.008169 1771A 5.010837 1772A 5.013542 1773A 5.014234 1774A 5.021746 1775A 5.023525 1776A 5.029124 1777A 5.031978 1778A 5.035462 1779A 5.036722 1780A 5.040986 1781A 5.054404 1782A 5.055564 1783A 5.066507 1784A 5.068152 1785A 5.073433 1786A 5.158911 1787A 5.167907 1788A 5.170892 1789A 5.186256 1790A 5.188489 1791A 5.197923 1792A 5.265805 1793A 5.270063 1794A 5.274496 1795A 5.278667 1796A 5.281249 1797A 5.285353 1798A 5.299749 1799A 5.308398 1800A 5.309873 1801A 5.313354 1802A 5.317201 1803A 5.319618 1804A 5.356675 1805A 5.367076 1806A 5.371578 1807A 5.381360 1808A 5.385031 1809A 5.386338 1810A 5.396984 1811A 5.408403 1812A 5.415206 1813A 5.433845 1814A 5.441037 1815A 5.452012 1816A 5.485214 1817A 5.488291 1818A 5.491476 1819A 5.494314 1820A 5.496281 1821A 5.503228 1822A 5.543179 1823A 5.557514 1824A 5.558170 1825A 5.566764 1826A 5.576702 1827A 5.578376 1828A 5.583007 1829A 5.584671 1830A 5.586126 1831A 5.602174 1832A 5.605954 1833A 5.607260 1834A 5.611857 1835A 5.612463 1836A 5.616730 1837A 5.622563 1838A 5.627234 1839A 5.631811 1840A 5.655297 1841A 5.661574 1842A 5.666133 1843A 5.670154 1844A 5.671795 1845A 5.689203 1846A 5.696669 1847A 5.717756 1848A 5.718792 1849A 5.760095 1850A 5.762541 1851A 5.775000 1852A 5.776112 1853A 5.777675 1854A 5.788028 1855A 5.790533 1856A 5.795385 1857A 5.801541 1858A 5.896810 1859A 5.907947 1860A 5.913182 1861A 5.917213 1862A 5.920904 1863A 5.924046 1864A 5.976884 1865A 5.979452 1866A 5.986611 1867A 5.996024 1868A 6.000746 1869A 6.004805 1870A 6.025835 1871A 6.038082 1872A 6.041207 1873A 6.045190 1874A 6.047918 1875A 6.057645 1876A 6.119418 1877A 6.123386 1878A 6.126669 1879A 6.131580 1880A 6.133881 1881A 6.135332 1882A 6.166768 1883A 6.168909 1884A 6.178993 1885A 6.183519 1886A 6.187112 1887A 6.193108 1888A 6.202115 1889A 6.206101 1890A 6.208815 1891A 6.226018 1892A 6.230616 1893A 6.233206 1894A 6.261630 1895A 6.273073 1896A 6.275979 1897A 6.278330 1898A 6.289135 1899A 6.301016 1900A 6.309559 1901A 6.326509 1902A 6.329651 1903A 6.336142 1904A 6.350420 1905A 6.361510 1906A 6.373341 1907A 6.375358 1908A 6.379244 1909A 6.384060 1910A 6.386305 1911A 6.401136 1912A 6.424648 1913A 6.426603 1914A 6.435783 1915A 6.438135 1916A 6.446738 1917A 6.451511 1918A 6.549941 1919A 6.558129 1920A 6.559559 1921A 6.570586 1922A 6.571777 1923A 6.576528 1924A 6.832907 1925A 6.849947 1926A 6.853630 1927A 6.910438 1928A 6.923851 1929A 6.946088 1930A 6.960613 1931A 6.974935 1932A 6.978889 1933A 6.993684 1934A 6.996082 1935A 7.007372 1936A 7.061360 1937A 7.069394 1938A 7.075931 1939A 7.083359 1940A 7.085449 1941A 7.090539 1942A 7.104263 1943A 7.119422 1944A 7.143339 1945A 7.149322 1946A 7.160494 1947A 7.176996 1948A 18.359305 1949A 18.359750 1950A 18.360755 1951A 18.363328 1952A 18.364281 1953A 18.367706 1954A 18.439981 1955A 18.444368 1956A 18.446766 1957A 18.449627 1958A 18.452162 1959A 18.453680 1960A 18.568122 1961A 18.573287 1962A 18.575541 1963A 18.578571 1964A 18.579758 1965A 18.583250 1966A 18.702519 1967A 18.708580 1968A 18.709174 1969A 18.719034 1970A 18.719733 1971A 18.720681 1972A 18.852030 1973A 18.861799 1974A 18.862913 1975A 18.893151 1976A 18.895930 1977A 18.899736 1978A 18.910917 1979A 18.919857 1980A 18.926848 1981A 18.940644 1982A 18.949607 1983A 18.966459 1984A 33.618469 1985A 33.618895 1986A 33.621199 1987A 33.622296 1988A 33.623247 1989A 33.624553 1990A 33.644453 1991A 33.647091 1992A 33.648303 1993A 33.654512 1994A 33.655424 1995A 33.662141 1996A 33.665581 1997A 33.667308 1998A 33.668577 1999A 33.670570 2000A 33.671707 2001A 33.673694 2002A 33.675517 2003A 33.676102 2004A 33.678810 2005A 33.683774 2006A 33.684822 2007A 33.692159 2008A 33.699343 2009A 33.703527 2010A 33.710412 2011A 33.713340 2012A 33.717208 2013A 33.724218 2014A 58.289593 2015A 58.292257 2016A 58.295365 2017A 58.327616 2018A 58.335607 2019A 58.346349 2020A 58.362330 2021A 58.385850 2022A 58.400221 2023A 58.404111 2024A 58.422156 2025A 58.474075 Final Occupation by Irrep: A DOCC [ 181 ] @DF-RHF Final Energy: -3832.67751381252492 => Energetics <= Nuclear Repulsion Energy = 7050.4341014355477455 One-Electron Energy = -20728.7738832042305148 Two-Electron Energy = 9845.6622679561569385 Total Energy = -3832.6775138125249214 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: 1637.2280 Y: 0.2660 Z: 0.5657 Electronic Dipole Moment: [e a0] X: -1646.3137 Y: -0.2697 Z: -0.5682 Dipole Moment: [e a0] X: -9.0857 Y: -0.0037 Z: -0.0025 Total: 9.0857 Dipole Moment: [D] X: -23.0936 Y: -0.0093 Z: -0.0063 Total: 23.0936 *** tstop() called on localhost.localdomain at Fri Jul 26 17:14:50 2019 Module time: user time = 29617.62 seconds = 493.63 minutes system time = 2471.50 seconds = 41.19 minutes total time = 2486 seconds = 41.43 minutes Total time: user time = 135442.94 seconds = 2257.38 minutes system time = 10295.98 seconds = 171.60 minutes total time = 9991 seconds = 166.52 minutes Constructing Basis Sets for SAPT... => Loading Basis Set <= Name: (ANONYMOUS4768A17B AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1-6, 22-27, 43-48, 64-69, 85-90, 106-111 entry C line 100 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 7-11, 28-32, 49-53, 70-74, 91-95, 112-116 entry O line 188 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 12-21, 33-42, 54-63, 75-84, 96-105, 117-126 entry H line 30 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 127-138 entry B line 56 file /home/htsun/software/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 139-150 entry I line 4948 file /home/htsun/software/psi4conda/share/psi4/basis/def2-qzvpp-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT0 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<