Gaussian 16 8-Apr-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 36 36 97 97 956 (5D, 7F) def2TZVPP 102 C1[X(C20H12S4)] RwB97XD def2TZVPP SP #P wb97xd/def2tzvpp 368.4739999999999 2 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;20;21;23;24;14;17;19;22;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nC0C0C0C0C0C0C0C0C0C0C0C0C0S0C0C0S0C0S0C0C0S0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7115,-3.6729,-.0005;1.4021,-2.4953,-.0003;.7189,-1.2367,-.0001;-.7189,-1.2367,-.0001;-1.3978,.0001,.0001;-.7189,1.2368,.0003;.7189,1.2368,.0003;1.4022,2.4953,.0006;.7117,3.673,.0009;-.7116,3.673,.001;-1.4021,2.4953,.0007;1.3978,0,.0001;2.8815,0,0;3.7847,.001,-1.4243;5.3304,.0004,-.6788;5.3306,-.0007,.6783;3.785,-.0011,1.4241;-2.8815,0,0;-3.7847,.0014,-1.4243;-5.3304,.0006,-.6787;-5.3305,-.0007,.6783;-3.7849,-.0014,1.4241;-1.4022,-2.4951,-.0004;-.7117,-3.6728,-.0006;2.4928,-2.5217,-.0003;2.4929,2.5218,.0006;-2.4929,2.5218,.0008;-2.493,-2.5216,-.0006;-6.2227,.0012,-1.3097;-6.2229,-.0014,1.3091;6.223,-.0012,1.3091;6.2227,.0008,-1.3098;-1.2495,4.6224,.0013;1.2496,4.6224,.0011;1.2494,-4.6224,-.0007;-1.2497,-4.6222,-.0009; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1386343.1.llarga3d.q/Gau-33912.inp" -scrdir="/sgetmp/1386343.1.llarga3d.q/" chk=s_b_03_spe.chk nproc=8 mem=16GB #P wb97xd/def2tzvpp 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 spe 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 12 12 12 12 12 12 12 12 32 12 12 32 12 32 12 12 32 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 12.0000000 12.0000000 31.9720718 12.0000000 31.9720718 12.0000000 12.0000000 31.9720718 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) 0.10000e-02 0.10000e-05 F 1092 A 956 A 1500 1092 2510.7233939532 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Grimme-D2 -0.0280793470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.4739999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;20;21;23;24;14;17;19;22;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nC0C0C0C0C0C0C0C0C0C0C0C0C0S0C0C0S0C0S0C0C0S0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7115,-3.6729,-.0005;1.402,-2.4953,-.0003;.7189,-1.2367,-.0001;-.7189,-1.2367,-.0001;-1.3978,.0001,.0001;-.7189,1.2368,.0003;.7189,1.2368,.0003;1.4022,2.4953,.0006;.7116,3.673,.0009;-.7116,3.673,.001;-1.4021,2.4953,.0007;1.3978,0,.0001;2.8815,0,0;3.7846,.001,-1.4243;5.3304,.0004,-.6788;5.3306,-.0007,.6783;3.785,-.0011,1.4241;-2.8814,0,0;-3.7847,.0013,-1.4243;-5.3304,.0006,-.6787;-5.3305,-.0007,.6783;-3.7849,-.0014,1.4241;-1.4022,-2.4951,-.0004;-.7117,-3.6728,-.0006;2.4928,-2.5217,-.0003;2.4929,2.5218,.0006;-2.4929,2.5218,.0008;-2.493,-2.5216,-.0006;-6.2227,.0012,-1.3097;-6.2229,-.0014,1.3091;6.223,-.0012,1.3091;6.2227,.0008,-1.3098;-1.2495,4.6224,.0013;1.2496,4.6224,.0011;1.2494,-4.6224,-.0007;-1.2497,-4.6222,-.0009; 0.000000 1.365194 0.000000 2.436194 1.431991 0.000000 2.825114 2.466279 1.437813 0.000000 4.235541 3.750414 2.451501 1.410821 0.000000 5.113848 4.292633 2.861048 2.473517 1.410820 0.000000 4.909722 3.794057 2.473533 2.861064 2.451513 1.437820 0.000000 6.206740 4.990531 3.794043 4.292631 3.750410 2.466275 1.431973 0.000000 7.345881 6.206738 4.909703 5.113840 4.235530 2.825104 2.436176 1.365196 0.000000 7.482482 6.520329 5.113865 4.909704 3.736474 2.436192 2.825137 2.419676 1.423204 0.000000 6.520305 5.724424 4.292636 3.794033 2.495252 1.431993 2.466298 2.804241 2.419646 1.365189 0.000000 3.736491 2.495267 1.410828 2.451515 2.795541 2.451518 1.410842 2.495272 3.736495 4.235584 3.750444 0.000000 4.266066 2.900882 2.491261 3.806891 4.279233 3.806859 2.491214 2.900801 4.265986 5.138152 4.957353 1.483692 0.000000 4.996927 3.733089 3.599916 4.882880 5.374585 4.882456 3.599322 3.731993 4.995753 5.977499 5.929096 2.779569 1.686517 0.000000 5.940357 4.703275 4.822613 6.211754 6.762361 6.211616 4.822425 4.702916 5.939954 7.103229 7.212020 3.990825 2.541298 1.716172 0.000000 5.939891 4.702862 4.822439 6.211662 6.762445 6.211848 4.822682 4.703354 5.940458 7.103669 7.212347 3.990855 2.541305 2.609737 1.357064 0.000000 4.995786 3.732013 3.599425 4.882631 5.374795 4.883054 3.600017 3.733111 4.996968 5.978559 5.929902 2.779644 1.686521 2.848399 2.609730 1.716173 0.000000 5.138073 4.957300 3.806829 2.491180 1.483686 2.491250 3.806886 4.957367 5.138161 4.266035 2.900857 4.279227 5.762919 6.816549 8.239890 8.240002 6.816822 0.000000 5.978513 5.929809 4.882935 3.599957 2.779586 3.599288 4.882438 5.928999 5.977346 4.995627 3.731909 5.374618 6.816589 7.569302 9.145530 9.354598 8.087794 1.686517 0.000000 7.103477 7.212192 6.211733 4.822579 3.990819 4.822418 6.211612 7.211976 7.103154 5.939904 4.702889 6.762362 8.239898 9.145508 10.660861 10.747033 9.354793 2.541291 1.716167 0.000000 7.102953 7.211863 6.211554 4.822324 3.990837 4.822725 6.211881 7.212395 7.103732 5.940551 4.703433 6.762419 8.239982 9.354551 10.747011 10.661133 9.145957 2.541301 2.609738 1.357067 0.000000 5.977237 5.928980 4.882454 3.599241 2.779612 3.600098 4.883110 5.930013 5.978715 4.997163 3.733273 5.374744 6.816776 8.087721 9.354751 9.145940 7.569845 1.686519 2.848400 2.609729 1.716173 0.000000 2.419674 2.804242 2.466279 1.431961 2.495218 3.793997 4.292619 5.724389 6.520262 6.206681 4.990462 3.750414 4.957382 5.929719 7.212221 7.212033 5.929245 2.900706 3.733088 4.703168 4.702625 3.731685 0.000000 1.423203 2.419650 2.825108 2.436158 3.736445 4.909669 5.113844 6.520290 7.482439 7.345845 6.206684 4.235542 5.138186 5.978417 7.103528 7.103186 5.977579 4.265891 4.996949 5.940245 5.939610 4.995406 1.365196 0.000000 2.120932 1.091092 2.190455 3.459289 4.636393 4.943856 4.156106 5.134192 6.445686 6.974436 6.351466 2.749235 2.551533 3.171882 3.856613 3.856067 3.170510 5.936504 6.913775 8.247758 8.247485 6.913099 3.895104 3.405009 0.000000 6.445765 5.134272 4.156169 4.943916 4.636433 3.459315 2.190486 1.091093 2.120892 3.405001 3.895102 2.749314 2.551520 3.170667 3.856234 3.856718 3.171859 5.936594 6.913112 8.247595 8.247975 6.914013 6.351499 6.974470 5.043522 0.000000 6.974381 6.351443 4.943844 4.156068 2.749215 2.190457 3.459305 3.895104 3.405007 2.120930 1.091094 4.636414 5.936548 6.913179 8.247615 8.247905 6.913877 2.551498 3.170520 3.856153 3.856750 3.171960 5.134095 6.445600 7.091819 4.985785 0.000000 3.405012 3.895109 3.459316 2.190474 2.749243 4.156094 4.943881 6.351464 6.974397 6.445657 5.134157 4.636427 5.936602 6.913688 8.247793 8.247673 6.913391 2.551387 3.171847 3.856487 3.855841 3.170243 1.091099 2.120908 4.985791 7.091896 5.043372 0.000000 7.955874 8.129176 7.171686 5.791272 4.999557 5.790940 7.171418 8.128703 7.955172 6.750757 5.583566 7.732223 9.197894 10.007998 11.570349 11.723078 10.374340 3.588770 2.440730 1.092830 2.179046 3.662886 5.584185 6.751532 9.167324 9.166929 4.688555 4.689254 0.000000 7.954969 8.128608 7.171383 5.790857 4.999581 5.791428 7.171861 8.129416 7.956161 6.751850 5.584446 7.732314 9.198033 10.374152 11.723138 11.570723 10.008538 3.588780 3.662890 2.179046 1.092828 2.440742 5.583300 6.750452 9.166846 9.167584 4.689497 4.688226 2.618858 0.000000 6.750780 5.583561 5.790991 7.171517 7.732353 7.171827 5.791381 5.584353 6.751730 7.956066 8.129348 4.999605 3.588785 3.662890 2.179040 1.092828 2.440746 9.198068 10.374209 11.723171 11.570737 10.008539 8.128826 7.955263 4.688462 4.689447 9.167495 9.167088 12.718221 12.445911 0.000000 6.751569 5.584230 5.791270 7.171670 7.732209 7.171436 5.790967 5.583641 6.750875 7.955308 8.128787 4.999557 3.588776 2.440733 1.092831 2.179048 3.662889 9.197872 10.008003 11.570336 11.723046 10.374289 8.129146 7.955851 4.689329 4.688679 9.166991 9.167294 12.445388 12.718179 2.618857 0.000000 8.523984 7.595535 6.180964 5.883108 4.624740 3.426946 3.916277 3.399411 2.178877 1.091234 2.132581 5.326803 6.199311 6.980826 8.069766 8.070237 6.981931 4.902030 5.460200 6.203058 6.203806 5.461899 7.119214 8.312697 8.064985 4.291660 2.441062 7.251452 6.914297 6.915587 8.884051 8.883225 0.000000 8.312721 7.119255 5.883092 6.180932 5.326751 3.916246 3.426909 2.132554 1.091236 2.178891 3.399398 4.624734 4.901934 5.460299 6.203065 6.203640 5.461627 6.199334 6.980669 8.069705 8.070336 6.982127 7.595464 8.523934 7.251463 2.440948 4.291703 8.064947 8.883094 8.884194 6.915384 6.914387 2.499110 0.000000 1.091235 2.132586 3.426948 3.916254 5.326761 6.180950 5.883132 7.119286 8.312746 8.523992 7.595515 4.624759 4.902066 5.461695 6.203604 6.203014 5.460317 6.199228 6.981906 8.070035 8.069449 6.980519 3.399409 2.178875 2.441066 7.251579 8.064931 4.291674 8.883854 8.882824 6.914274 6.915293 9.576575 9.244738 0.000000 2.178894 3.399405 3.916251 3.426891 4.624679 5.883050 6.180933 7.595488 8.523925 8.312671 7.119188 5.326764 6.199362 6.981803 8.070112 8.069744 6.980927 4.901827 5.461630 6.203395 6.202632 5.459867 2.132552 1.091236 4.291708 8.065019 7.251357 2.440966 6.915161 6.913840 8.883201 8.883845 9.244671 9.576505 2.499112 0.000000 C20H12S4(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.4739999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;20;21;23;24;14;17;19;22;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nC0C0C0C0C0C0C0C0C0C0C0C0C0S0C0C0S0C0S0C0C0S0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7115,-3.6729,.0005;-1.402,-2.4953,.0003;-.7189,-1.2367,.0001;.7189,-1.2367,.0001;1.3978,.0001,-.0001;.7189,1.2368,-.0003;-.7189,1.2368,-.0003;-1.4022,2.4953,-.0006;-.7116,3.673,-.0009;.7116,3.673,-.001;1.4021,2.4953,-.0007;-1.3978,0,-.0001;-2.8815,0,0;-3.7846,.001,1.4243;-5.3304,.0004,.6788;-5.3306,-.0007,-.6783;-3.785,-.0011,-1.4241;2.8814,0,0;3.7847,.0013,1.4243;5.3304,.0006,.6787;5.3305,-.0007,-.6783;3.7849,-.0014,-1.4241;1.4022,-2.4951,.0004;.7117,-3.6728,.0006;-2.4928,-2.5217,.0003;-2.4929,2.5218,-.0006;2.4929,2.5218,-.0008;2.493,-2.5216,.0006;6.2227,.0012,1.3097;6.2229,-.0014,-1.3091;-6.223,-.0012,-1.3091;-6.2227,.0008,1.3098;1.2495,4.6224,-.0013;-1.2496,4.6224,-.0011;-1.2494,-4.6224,.0007;1.2497,-4.6222,.0009; 0.3559000 0.1244367 0.1030437 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1056 1056 1056 1056 1056 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2360.69642420166 -2361.14445248868 -0.448028287014 -2361.49146390737 -0.347011418693 -2361.53967739925 -0.048213491878 -2361.56935221026 -0.029674811016 -2361.57041031968 -0.001058109417 -2361.57060054931 -0.000190229625 -2361.57065043346 -0.000049884152 -2361.57071762374 -0.000067190278 -2361.57063274390 0.000084879837 -2361.57056778851 0.000064955391 -2361.57054863354 0.000019154963 -2361.57048150298 0.000067130567 -2361.57045673770 0.000024765279 -2361.57050023717 -0.000043499468 -2361.57049890998 0.000001327183 -2361.57049390913 0.000005000854 -2361.57010266777 0.000391241357 -2361.57065507993 -0.000552412161 -2361.57065725347 -0.000002173539 -2361.57065811015 -0.000000856677 -2361.57065830497 -0.000000194817 -2361.57065832852 -0.000000023549 -2361.57065833424 -0.000000005727 -2361.57065833454 -0.000000000297 -2361.57065833428 0.000000000257 -2361.57065833443 -0.000000000143 -2361.57065833 27 2.354610531178e+03 -1.054335398591e+04 3.316477481790e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2145080912 LenY= 2143887356 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.40797 0.41114 0.41709 0.41962 0.42435 0.42643 0.44384 0.45280 0.45365 0.45707 0.46119 0.46780 0.47066 0.47438 0.47486 0.48208 0.48470 0.49100 0.50419 0.52086 0.52373 0.52383 0.52763 0.53447 0.53470 0.54113 0.54452 0.54850 0.55163 0.55546 0.55696 0.55749 0.56127 0.57261 0.58463 0.59325 0.59489 0.59642 0.60619 0.61104 0.61222 0.61768 0.62725 0.63209 0.63397 0.63440 0.63654 0.63757 0.64576 0.64856 0.66422 0.67031 0.67045 0.67277 0.68898 0.70335 0.71476 0.71498 0.72977 0.73000 0.73814 0.74181 0.75077 0.75568 0.75675 0.75701 0.76003 0.76504 0.76620 0.76670 0.77365 0.78306 0.78671 0.78837 0.79446 0.80314 0.81473 0.81846 0.82726 0.82973 0.84056 0.84436 0.85050 0.85113 0.86446 0.86560 0.87190 0.87273 0.88759 0.89400 0.89943 0.90554 0.90636 0.90736 0.91757 0.92296 0.92562 0.92584 0.94245 0.94991 0.95441 0.95574 0.96690 0.97505 0.97528 0.98319 0.99588 0.99718 1.00077 1.00324 1.00540 1.01228 1.01436 1.01792 1.03802 1.04438 1.04448 1.04577 1.06937 1.07047 1.07143 1.09441 1.09753 1.09992 1.10355 1.10591 1.11044 1.11059 1.12288 1.12577 1.13049 1.13121 1.13704 1.14560 1.14777 1.15658 1.15848 1.18295 1.19172 1.19640 1.19688 1.20412 1.20967 1.21066 1.22021 1.23019 1.23289 1.24345 1.24533 1.25447 1.25531 1.26082 1.26452 1.28196 1.28293 1.28406 1.28528 1.29225 1.30666 1.30695 1.31297 1.32111 1.33068 1.33642 1.33858 1.34320 1.34355 1.34397 1.34777 1.35206 1.35227 1.35600 1.36229 1.36385 1.37167 1.37178 1.38103 1.39283 1.39616 1.40027 1.40591 1.41360 1.41684 1.42335 1.42424 1.42629 1.45214 1.45615 1.45731 1.45987 1.46059 1.46145 1.47237 1.47708 1.47884 1.48160 1.50685 1.50732 1.52324 1.52512 1.55026 1.55477 1.55503 1.55688 1.55999 1.56335 1.57160 1.57895 1.58848 1.60136 1.60647 1.60792 1.60794 1.61401 1.62151 1.63381 1.63952 1.64974 1.65072 1.65101 1.65555 1.66488 1.67145 1.67162 1.67428 1.67561 1.68615 1.68648 1.69882 1.71420 1.72072 1.72331 1.73791 1.73890 1.74275 1.74918 1.75008 1.75566 1.75671 1.75764 1.76586 1.78263 1.78790 1.81287 1.81894 1.81936 1.82494 1.85140 1.86686 1.86930 1.89353 1.89945 1.91501 1.91552 1.92155 1.92396 1.92586 1.94005 1.95236 1.95606 1.95692 1.96163 1.96637 1.97094 1.98794 1.99102 1.99137 1.99304 2.00760 2.01204 2.02471 2.02553 2.02879 2.05067 2.05322 2.05635 2.06607 2.06613 2.07315 2.08913 2.10414 2.10946 2.12014 2.12119 2.12121 2.12345 2.16280 2.16290 2.17041 2.17983 2.18083 2.18385 2.19512 2.20811 2.20870 2.22068 2.23711 2.26640 2.26810 2.29267 2.31386 2.32495 2.33298 2.34819 2.35654 2.36287 2.36313 2.36444 2.38907 2.39787 2.41433 2.41760 2.42025 2.44376 2.44977 2.49381 2.50057 2.51903 2.51933 2.53194 2.53367 2.53555 2.53755 2.54057 2.55175 2.55337 2.55526 2.57375 2.58481 2.59132 2.60347 2.60938 2.61220 2.62513 2.63306 2.64362 2.65989 2.67559 2.67853 2.68339 2.68651 2.69593 2.69624 2.70959 2.72417 2.72604 2.72852 2.73346 2.73760 2.73810 2.73914 2.74653 2.75923 2.76172 2.76794 2.77358 2.78254 2.80233 2.80611 2.81029 2.82397 2.83830 2.84491 2.84699 2.84709 2.84882 2.85092 2.85291 2.86097 2.86379 2.86857 2.86990 2.88306 2.88318 2.88490 2.88975 2.88981 2.90339 2.90754 2.90882 2.91221 2.91818 2.92484 2.92517 2.93567 2.95321 2.95348 2.95673 2.96156 2.96372 2.97877 2.99331 3.00533 3.00992 3.01072 3.02639 3.02739 3.02990 3.03283 3.03684 3.03764 3.03944 3.04618 3.04630 3.05879 3.06109 3.06514 3.06552 3.06741 3.06805 3.07151 3.07473 3.07592 3.08099 3.09257 3.11657 3.11666 3.11889 3.12079 3.12082 3.12193 3.12199 3.13568 3.13640 3.14567 3.14965 3.15903 3.16102 3.17777 3.19045 3.19759 3.20411 3.22598 3.22880 3.23011 3.24071 3.25108 3.25282 3.25913 3.26168 3.26836 3.27690 3.27924 3.27952 3.28413 3.28477 3.28541 3.29619 3.30559 3.30971 3.32278 3.32941 3.33319 3.33333 3.34282 3.34294 3.35025 3.35858 3.35905 3.37044 3.37249 3.37913 3.37990 3.38900 3.39056 3.40311 3.40335 3.42294 3.42362 3.42931 3.44540 3.44681 3.46144 3.46643 3.46981 3.47248 3.49146 3.49983 3.50191 3.50358 3.51205 3.52919 3.53077 3.53452 3.54273 3.55117 3.55317 3.55420 3.56495 3.56833 3.56990 3.57311 3.58489 3.59407 3.59434 3.61807 3.62090 3.62094 3.62326 3.62724 3.64563 3.64853 3.64921 3.65184 3.65196 3.65279 3.66437 3.67522 3.67710 3.68271 3.69876 3.70138 3.71244 3.72464 3.73384 3.73833 3.73990 3.74020 3.74981 3.75209 3.76751 3.77944 3.77981 3.80178 3.82667 3.82829 3.83614 3.84623 3.85884 3.86221 3.87226 3.87573 3.89040 3.89508 3.90490 3.92848 3.93475 3.93696 3.95696 3.96366 3.96559 3.96996 3.97364 3.97657 3.97786 3.99028 3.99102 4.00442 4.00562 4.01774 4.01978 4.02246 4.03870 4.05073 4.06707 4.07606 4.08479 4.09187 4.09612 4.11311 4.13120 4.13198 4.13451 4.13800 4.16379 4.16702 4.17434 4.17553 4.19250 4.19351 4.20704 4.21243 4.21364 4.21587 4.22679 4.25188 4.28815 4.30642 4.30959 4.31864 4.32538 4.32964 4.33091 4.33367 4.34645 4.34692 4.34792 4.35770 4.40775 4.46109 4.46684 4.47638 4.47660 4.48691 4.49404 4.49674 4.51151 4.51909 4.52703 4.53755 4.57683 4.58994 4.59021 4.60582 4.61863 4.63286 4.63298 4.64347 4.65325 4.65558 4.66863 4.68226 4.69454 4.70989 4.71098 4.77124 4.77787 4.78226 4.78561 4.79711 4.79771 4.81656 4.81694 4.81896 4.83431 4.85300 4.91130 4.92378 4.92597 4.95393 4.95692 5.01379 5.01938 5.02230 5.04356 5.06563 5.09830 5.12299 5.13678 5.14321 5.14385 5.15528 5.15902 5.16880 5.17757 5.18907 5.20418 5.21850 5.22467 5.26916 5.31532 5.32234 5.35845 5.39941 5.43144 5.44222 5.47400 5.52218 5.52576 5.54201 5.54269 5.59080 5.62507 5.66335 5.67115 5.78363 5.85728 5.92904 5.93144 5.95180 6.03269 6.10599 6.43173 6.55870 6.56559 6.57767 6.57783 6.57976 6.59988 6.62813 6.65483 6.67130 6.67516 6.69585 6.69929 6.71190 6.77147 6.79694 6.87644 6.88171 7.20732 7.21663 7.29245 7.29592 8.71737 8.72304 8.79648 8.84362 9.21304 9.22587 9.27374 9.33323 9.34077 9.35401 9.43357 9.45468 20.21861 20.23510 20.66860 20.68609 22.15810 22.21286 22.33060 22.43004 22.55913 22.91031 22.94350 22.94760 22.95395 22.99612 23.01156 23.02112 23.03977 23.06671 23.19140 23.28191 23.29002 23.50223 23.85911 24.24066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C C C C S C C S C S C C S C C H H H H H H H H H H H H -0.076202 -0.158667 0.037101 0.037088 0.159998 0.037105 0.037100 -0.158645 -0.076204 -0.076207 -0.158659 0.159966 -0.135368 0.299231 -0.084368 -0.084374 0.299235 -0.135342 0.299231 -0.084371 -0.084371 0.299233 -0.158651 -0.076215 0.142935 0.142938 0.142937 0.142937 0.173605 0.173607 0.173607 0.173605 0.154048 0.154044 0.154049 0.154043 2.00000 -0.0001 -0.0003 0.0009 0.0009 39.5954 -118.1001 -144.0864 0.0007 -0.0001 0.0068 113.7924 -43.9030 -69.8894 0.0007 -0.0001 0.0068 -0.0086 0.0075 0.0157 0.0007 -0.0217 0.0275 -0.0002 -0.0022 -0.0101 0.0072 -3342.5639 -2250.6072 -769.4186 0.0506 -0.0068 -0.0131 -0.2206 -0.0042 0.1120 -2038.9519 -1227.5015 -724.5351 0.4390 0.0042 0.0054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GATCHAN68 ISARFRAZ 2025-04-08T00:00:00.000 0 spe 2 1 Version=ES64L-G16RevA.03 State=1-A HF=-2361.5706583 RMSD=2.135e-09 Dipole=0.000026,-0.0001361,-0.0003347 Quadrupole=84.6018591,-32.6408227,-51.9610364,-0.0005086,-0.0000767,-0.0050616 PG=C01 [X(C20H12S4)] 0 0.711489 -3.672917 -0.000531 0 1.402047 -2.495256 -0.000307 0 0.718877 -1.236734 -0.00007 0 -0.718936 -1.2367 -0.000107 0 -1.397762 0.000075 0.000081 0 -0.718879 1.236817 0.000314 0 0.718941 1.236799 0.000303 0 1.402158 2.495275 0.000594 0 0.711645 3.672964 0.000895 0 -0.711559 3.672998 0.000957 0 -1.402083 2.495323 0.000688 0 1.397779 0.000007 0.000099 0 2.881471 0.000024 0.000008 0 3.784645 0.001033 -1.424287 0 5.330437 0.000383 -0.678785 0 5.330589 -0.000664 0.678279 0 3.784955 -0.001122 1.424111 0 -2.881448 0.000038 -0.000016 0 -3.784657 0.001345 -1.424288 0 -5.330424 0.000595 -0.678746 0 -5.330544 -0.000733 0.67832 0 -3.78489 -0.00136 1.424111 0 -1.402195 -2.495139 -0.000425 0 -0.711714 -3.672847 -0.000619 0 2.492818 -2.521735 -0.000327 0 2.492929 2.521787 0.000634 0 -2.492856 2.521771 0.000809 0 -2.492973 -2.521601 -0.000592 0 -6.222697 0.001185 -1.309719 0 -6.222923 -0.001374 1.309138 0 6.222988 -0.001221 1.30907 0 6.222691 0.000798 -1.309786 0 -1.249479 4.622437 0.001251 0 1.249631 4.622367 0.001139 0 1.249383 -4.622371 -0.000667 0 -1.249729 -4.622234 -0.00089