Gaussian 16 15-Jun-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 144 C1[X(C30H20)] RM062X Gen SP #p m062x/gen 360.32099999999974 0 1 AuxInfo=1/0/N:45,35,24,41,43,31,33,20,22,3,2,39,40,29,30,18,19,4,1,7,38,28,17,5,6,8,10,11,12,9/E:(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:50C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s6s8;s8;s10;s9s11;s1;s2;s4;s7;s12;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s11;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s10;s38;s38;s39;s39;s40;s40;s41s43;s41;s43;s3;s45;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/g16.orig /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l1.exe "/scratch/local/Gau-162287.inp" -scrdir="/scratch/local/" nprocshared=16 chk=molecule_a.chk #p m062x/gen 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,74=-55/1,2,3 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 Singlepoint energy calculation of filename 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 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 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 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 -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 /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l101.exe) 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 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. NBasis= 1290 RedAO= T EigKep= 1.03D-06 NBF= 1290 NBsUse= 1268 1.00D-06 EigRej= 9.08D-07 NBFU= 1268 (5D, 7F) 13 14 15 16 21 23 25 26 27 32 34 36 37 42 44 46 47 48 49 50 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 8.0000000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 17 18 19 20 22 24 28 29 30 31 33 35 38 39 40 41 43 45 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 50 50 50 1.00e+00 60 F 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.32099999999974 AuxInfo=1/0/N:45,35,24,41,43,31,33,20,22,3,2,39,40,29,30,18,19,4,1,7,38,28,17,5,6,8,10,11,12,9/E:(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:50C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s6s8;s8;s10;s9s11;s1;s2;s4;s7;s12;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s11;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s10;s38;s38;s39;s39;s40;s40;s41s43;s41;s43;s3;s45;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.404702 0.000000 2.429256 1.385923 0.000000 2.823202 2.422262 1.403589 0.000000 2.429279 2.770427 2.394751 1.380031 0.000000 1.380381 2.396474 2.782944 2.437029 1.422274 0.000000 3.670713 4.233914 3.827990 2.597664 1.482370 2.363040 0.000000 3.726826 4.674779 4.644612 3.639711 2.291863 2.359538 1.349368 0.000000 2.624289 3.835160 4.220942 3.627490 2.307259 1.470114 2.302337 1.459751 0.000000 4.952927 6.038452 6.102875 5.102921 3.760582 3.655433 2.665081 1.468720 2.368165 0.000000 4.858795 6.131345 6.492671 5.728437 4.349052 3.775626 3.618792 2.270484 2.306665 1.364160 0.000000 3.531094 4.883559 5.468159 4.972729 3.660943 2.686411 3.470933 2.285981 1.353710 2.347117 1.506717 0.000000 1.083470 2.163731 3.407746 3.906582 3.420018 2.149255 4.511110 4.295326 2.962491 5.319865 4.942118 3.475779 0.000000 2.153614 1.083516 2.140128 3.401154 3.853890 3.376257 5.315839 5.705629 4.754106 7.030046 7.010913 5.673189 2.481643 0.000000 3.907465 3.404564 2.165281 1.084274 2.148162 3.425418 2.901619 4.154684 4.452259 5.557805 6.373508 5.804954 4.990817 4.295421 0.000000 4.642986 5.018513 4.361027 2.988585 2.275291 3.396056 1.082817 2.187046 3.357603 3.170806 4.344717 4.444968 5.541101 6.097174 2.887804 0.000000 3.778746 5.180451 6.068981 5.880225 4.702457 3.446772 4.812258 3.723038 2.529755 3.754469 2.645552 1.470028 3.286111 5.740831 6.828729 5.835326 0.000000 4.891538 6.265986 7.200163 7.032896 5.853652 4.626369 5.871002 4.708065 3.671046 4.464948 3.210803 2.502350 4.293374 6.745345 7.970160 6.851376 1.399609 0.000000 3.496395 4.804421 5.855753 5.918177 4.924784 3.571261 5.340061 4.458851 3.113467 4.754206 3.784444 2.480853 2.789344 5.187309 6.931206 6.395886 1.399071 2.410916 0.000000 5.594747 6.902584 7.995264 8.023423 6.942999 5.616738 7.125335 6.017506 4.862390 5.835004 4.561234 3.773315 4.785949 7.192352 9.018333 8.139459 2.419229 1.389073 2.778899 0.000000 5.458197 6.817230 7.625506 7.311292 6.076021 5.000370 5.884298 4.666393 3.895829 4.194640 2.975331 2.717828 5.001907 7.381493 8.172945 6.779301 2.152069 1.083965 3.393801 2.148014 0.000000 4.435730 5.618308 6.817566 7.073255 6.185741 4.791689 6.698416 5.827358 4.460658 6.059877 4.981714 3.761548 3.510538 5.766296 8.120776 7.763309 2.422233 2.784002 1.389688 2.408270 3.867965 0.000000 3.008001 4.219543 5.198355 5.274305 4.372010 3.104464 4.897382 4.199934 2.901389 4.713479 3.985083 2.672882 2.480786 4.644204 6.268220 5.928902 2.145855 3.390498 1.084779 3.863528 4.285076 2.152876 0.000000 5.406219 6.622596 7.830473 8.045869 7.090176 5.690366 7.485755 6.493132 5.186472 6.518207 5.300349 4.268035 4.460176 6.757602 9.089967 8.543347 2.798245 2.412103 2.409219 1.392194 3.394234 1.391683 3.395126 0.000000 6.550136 7.834790 8.923705 8.942563 7.854831 6.560284 7.974916 6.836287 5.765925 6.532191 5.244020 4.643236 5.742239 8.097625 9.922412 8.959839 3.398394 2.143205 3.862389 1.083495 2.468683 3.391178 4.947009 2.150069 0.000000 4.717219 5.728832 6.974180 7.380958 6.635294 5.270319 7.287023 6.536107 5.155954 6.885218 5.883567 4.625408 3.765590 5.722696 8.432940 8.344691 3.401705 3.867638 2.145615 3.391988 4.951591 1.083690 2.478069 2.150673 4.288846 0.000000 6.263700 7.394131 8.661493 8.979711 8.086412 6.673328 8.542820 7.571470 6.248777 7.594965 6.361098 5.351532 5.256642 7.403511 10.039318 9.606154 3.881758 3.393407 3.391630 2.150605 4.288180 2.150375 4.291736 1.083513 2.478085 2.479425 0.000000 6.152044 7.480895 7.930347 7.201353 5.822529 5.178093 5.052749 3.714760 3.713961 2.537770 1.474713 2.629009 6.070381 8.299012 7.843450 5.692485 3.177547 3.216588 4.364831 4.414699 2.755466 5.307664 4.788644 5.331572 4.881820 6.264423 6.302347 0.000000 7.183579 8.474441 8.842401 8.028128 6.664351 6.157781 5.743332 4.477040 4.714487 3.154430 2.494756 3.755634 7.145335 9.317033 8.582651 6.232406 4.321170 4.056936 5.610893 5.193687 3.273033 6.478240 6.104957 6.304841 5.420556 7.485408 7.218448 1.399034 0.000000 6.622439 7.991446 8.580372 7.978807 6.623288 5.817554 6.007009 4.680622 4.421993 3.654924 2.497570 3.196263 6.376559 8.717719 8.692307 6.710175 3.245657 3.208057 4.149294 4.094159 3.045078 4.862873 4.629037 4.842988 4.557146 5.741180 5.714284 1.399030 2.409098 0.000000 8.427166 9.753067 10.183431 9.399442 8.030494 7.464890 7.115853 5.842127 6.014698 4.494350 3.771813 4.944966 8.293096 10.554742 9.964493 7.583162 5.252641 4.744174 6.476604 5.636637 3.941083 7.152520 7.064678 6.790373 5.654602 8.150350 7.580789 2.421375 1.389119 2.780613 0.000000 7.151809 8.361012 8.607863 7.715642 6.395776 6.055782 5.387160 4.238120 4.685791 2.963431 2.693694 3.965596 7.231470 9.246417 8.186575 5.769215 4.743898 4.544526 6.089716 5.764502 3.681721 7.045825 6.529242 6.910445 5.990294 8.067046 7.856540 2.146905 1.084334 3.389635 2.150973 0.000000 7.956260 9.338343 9.958122 9.358187 7.997226 7.188248 7.330397 5.999765 5.789517 4.858313 3.774158 4.536440 7.643207 10.031864 10.059561 7.980048 4.413361 4.045937 5.264320 4.647472 3.757193 5.734163 5.839199 5.464301 4.837575 6.588247 6.170018 2.421632 2.780223 1.389967 2.407500 3.864545 0.000000 6.118547 7.472819 8.128253 7.630027 6.325480 5.430514 5.882373 4.618788 4.153906 3.858226 2.704090 2.974278 5.819237 8.145923 8.395737 6.660227 2.838623 3.114036 3.427246 3.882161 3.316911 4.133443 3.807706 4.333671 4.533789 4.906648 5.208760 2.150541 3.391990 1.084506 3.865114 4.284446 2.148853 0.000000 8.771798 10.144319 10.690430 9.999944 8.621748 7.916510 7.814996 6.493169 6.471448 5.202553 4.274718 5.266545 8.516560 10.881873 10.637101 8.365924 5.295094 4.743551 6.333436 5.396450 4.155530 6.831146 6.955425 6.419192 5.386749 7.756846 7.105786 2.800026 2.410781 2.411088 1.392296 3.395337 1.391588 3.393707 0.000000 9.258695 10.555331 10.933263 10.104173 8.755529 8.269529 7.775194 6.561084 6.841128 5.199244 4.637515 5.844185 9.157116 11.371069 10.614382 8.155853 6.195700 5.604808 7.465438 6.462429 4.703008 8.125559 8.072250 7.686299 6.362482 9.144132 8.442586 3.400358 2.144122 3.864234 1.083636 2.474202 3.391067 4.948729 2.150794 0.000000 8.484689 9.865091 10.557159 10.035412 8.700785 7.820890 8.121715 6.809151 6.485862 5.752000 4.640600 5.220970 8.088237 10.494822 10.772359 8.803515 4.893708 4.527918 5.512822 4.865362 4.429201 5.786778 6.082617 5.491917 5.024657 6.528720 6.062750 3.400467 3.863816 2.144586 3.391216 4.948131 1.083600 2.470018 2.150231 4.288938 0.000000 6.294473 7.269654 7.139565 5.975362 4.745089 4.945607 3.380606 2.597177 3.783446 1.470414 2.561997 3.791953 6.745244 8.302643 6.203163 3.426342 5.149041 5.726802 6.167801 7.093828 5.303271 7.454115 6.105848 7.858598 7.698427 8.279836 8.922169 3.177503 3.314902 4.314790 4.497368 2.929580 5.276239 4.711002 5.355922 5.003155 6.210698 0.000000 6.755743 7.549781 7.206195 5.932646 4.880696 5.391335 3.433287 3.113733 4.478049 2.483219 3.710108 4.764863 7.348728 8.611921 5.954452 3.116446 6.174767 6.730712 7.206942 8.118222 6.236204 8.517811 7.108540 8.921452 8.688803 9.343659 9.992457 4.407163 4.300122 5.640258 5.451710 3.617883 6.559099 6.068984 6.482794 5.751233 7.533187 1.399569 0.000000 7.356359 8.389526 8.310173 7.164307 5.929169 6.042203 4.595723 3.766675 4.794912 2.504809 3.164268 4.551360 7.720552 9.402783 7.385775 4.606229 5.749296 6.241598 6.723469 7.534562 5.812730 7.936464 6.683424 8.296433 8.089478 8.742828 9.320965 3.239776 3.273151 4.092760 4.130897 3.172726 4.803881 4.564999 4.823805 4.624191 5.662902 1.400128 2.408408 0.000000 8.109197 8.847530 8.405141 7.077017 6.127948 6.739709 4.660186 4.465231 5.848880 3.764877 4.922015 6.089393 8.726703 9.919232 6.952816 4.137249 7.476532 7.971012 8.518404 9.349089 7.411202 9.819905 8.412311 10.194039 9.865720 10.647013 11.256596 5.381828 5.056773 6.551436 5.992522 4.354113 7.295759 7.061718 7.055005 6.112200 8.257052 2.424595 1.390325 2.781696 0.000000 6.222174 6.909420 6.499179 5.233323 4.278163 4.900079 2.919113 2.856473 4.193205 2.680106 3.911597 4.694116 6.883549 7.963802 5.224500 2.569478 6.108433 6.689638 7.119620 8.071340 6.220116 8.432915 7.009385 8.854003 8.655838 9.249080 9.924936 4.826975 4.779545 6.121318 6.024168 4.007425 7.134579 6.490724 7.097095 6.323532 8.124032 2.148531 1.084476 3.390320 2.149509 0.000000 8.612614 9.570576 9.365144 8.133417 6.988036 7.267386 5.568383 4.939111 6.091637 3.775830 4.522322 5.921141 9.038933 10.609648 8.208000 5.345892 7.126936 7.560830 8.111092 8.845515 7.057097 9.318050 8.053623 9.650081 9.341040 10.121667 10.663441 4.474901 4.217585 5.277297 4.822619 3.990975 5.769190 5.818891 5.569779 5.067047 6.595489 2.421059 2.777109 1.388206 2.406166 3.861480 0.000000 7.329866 8.451933 8.517768 7.478541 6.193403 6.098096 5.003526 4.014332 4.774076 2.717177 2.945567 4.304664 7.570885 9.415271 7.814971 5.191724 5.325079 5.797759 6.223173 7.005443 5.459043 7.358627 6.217553 7.705999 7.568371 8.138027 8.694352 2.743088 3.028666 3.282556 3.740372 3.294238 3.946109 3.705616 4.148301 4.409776 4.715768 2.149924 3.390498 1.083822 3.865477 4.284881 2.147714 0.000000 8.950413 9.780844 9.413569 8.101222 7.079518 7.574126 5.601410 5.228397 6.541991 4.273020 5.255048 6.581677 9.491714 10.848441 8.022557 5.156654 7.893120 8.338924 8.920179 9.677449 7.774450 10.181278 8.832561 10.524941 10.163168 11.001415 11.564543 5.413512 5.024957 6.402106 5.718802 4.517078 6.957103 6.959628 6.656041 5.803117 7.848663 2.802784 2.409961 2.412560 1.390769 3.392841 1.392818 3.394850 0.000000 8.627167 9.245864 8.683653 7.331573 6.529849 7.282920 5.110134 5.132153 6.536693 4.627849 5.824063 6.899440 9.312779 10.315124 7.076897 4.437507 8.302575 8.788418 9.346454 10.171208 8.202699 10.657554 9.223780 11.031819 10.670594 11.483354 12.096818 6.349428 5.959305 7.568077 6.885269 5.155063 8.314663 8.083155 8.015966 6.909102 9.295601 3.403279 2.145623 3.865393 1.083710 2.471975 3.390408 4.949177 2.149596 0.000000 9.456336 10.449488 10.283995 9.074054 7.919133 8.136557 6.530084 5.854618 6.921045 4.645008 5.217687 6.635467 9.829624 11.473224 9.161360 6.330717 7.738253 8.121682 8.678421 9.339190 7.631898 9.824114 8.634626 10.126359 9.799153 10.604543 11.101965 4.943443 4.660208 5.519956 4.995290 4.609633 5.802022 6.070073 5.561828 5.198467 6.519298 3.399657 3.860729 2.142229 3.389443 4.945116 1.083650 2.468248 2.150489 4.287849 0.000000 3.407331 2.141677 1.083270 2.156005 3.376774 3.866144 4.736984 5.660619 5.301728 7.126910 7.565221 6.550917 4.296648 2.460259 2.489229 5.120299 7.119587 8.235520 6.840081 8.978925 8.672107 7.727174 6.157277 8.754712 9.897671 7.798265 9.535414 9.008214 9.904614 9.658853 11.252229 9.639592 11.037870 9.190989 11.772165 11.987522 11.627133 8.098475 8.071620 9.275139 9.210033 7.324724 10.277354 9.518054 10.254081 9.407212 11.202693 0.000000 9.998990 10.790687 10.363018 9.023450 8.062932 8.620082 6.580699 6.285725 7.617181 5.356458 6.321433 7.662525 10.561568 11.864179 8.865337 6.045897 8.963375 9.377845 9.991445 10.705328 8.782830 11.245168 9.897888 11.572538 11.158274 12.063171 12.604123 6.397996 5.913125 7.337092 6.459554 5.401717 7.781025 7.923394 7.384681 6.419878 8.642627 3.886232 3.392658 3.394020 2.150295 4.288821 2.151926 4.289199 1.083449 2.479300 2.479596 11.165491 0.000000 9.812259 11.192836 11.763538 11.083108 9.705088 8.986358 8.890282 7.572629 7.546902 6.265530 5.358248 6.324749 9.515566 11.907662 11.718994 9.420284 6.259986 5.604546 7.243538 6.087236 5.021838 7.617534 7.901402 7.096267 5.935357 8.513058 7.672399 3.883557 3.392847 3.393155 2.151215 4.291123 2.150476 4.288636 1.083531 2.479837 2.479117 6.331565 7.415047 5.694005 7.876272 8.065521 6.284009 5.016526 7.369996 8.816471 6.136676 12.845897 8.000450 0.000000 C30H20 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.32099999999974 AuxInfo=1/0/N:45,35,24,41,43,31,33,20,22,3,2,39,40,29,30,18,19,4,1,7,38,28,17,5,6,8,10,11,12,9/E:(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:50C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s6s8;s8;s10;s9s11;s1;s2;s4;s7;s12;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s11;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s10;s38;s38;s39;s39;s40;s40;s41s43;s41;s43;s3;s45;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1887174 0.1500660 0.0875254 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= 1442 1442 1442 1442 1442 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1154.46033741217 -1154.81515893679 -0.354821524616 -1155.12260577320 -0.307446836414 -1155.13688044823 -0.014274675029 -1155.14337025225 -0.006489804020 -1155.14393846292 -0.000568210675 -1155.14398389037 -0.000045427450 -1155.14398953117 -0.000005640793 -1155.14399121823 -0.000001687067 -1155.14399146505 -0.000000246815 -1155.14399158107 -0.000000116020 -1155.14399159454 -0.000000013469 -1155.14399159727 -0.000000002732 -1155.14399159732 -0.000000000051 -1155.14399159731 0.000000000008 -1155.14399159723 0.000000000088 -1155.14399159722 0.000000000009 -1155.14399159720 0.000000000020 -1155.14399159729 -0.000000000092 -1155.14399159718 0.000000000106 -1155.14399159745 -0.000000000269 -1155.14399159737 0.000000000081 -1155.14399159739 -0.000000000018 -1155.14399159732 0.000000000069 -1155.14399159732 0.000000000005 -1155.14399159712 0.000000000191 -1155.14399159716 -0.000000000033 -1155.14399159722 -0.000000000059 -1155.14399160 28 1.149092395071e+03 -7.829805174400e+03 2.949954736790e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 134217728 LenX= 129859042 LenY= 127696672 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. PT108433.100S 2023-06-15T10:21:39.000 -10.56499 -10.56354 -10.55753 -10.55750 -10.55505 -10.55429 -10.55421 -10.55211 -10.55041 -10.54709 -10.54664 -10.54613 -10.54587 -10.54586 -10.54506 -10.54490 -10.54403 -10.54393 -10.54360 -10.54334 -10.54315 -10.54281 -10.54269 -10.54262 -10.54240 -10.54216 -10.54171 -10.54154 -10.54075 -10.54009 -1.01179 -0.97628 -0.96862 -0.96252 -0.94958 -0.90601 -0.88247 -0.85836 -0.85196 -0.84722 -0.84464 -0.84326 -0.84249 -0.80792 -0.78308 -0.74412 -0.71583 -0.70007 -0.69529 -0.69017 -0.68790 -0.67601 -0.66964 -0.64857 -0.62186 -0.61679 -0.60302 -0.59015 -0.57465 -0.55525 -0.55033 -0.53964 -0.53059 -0.52652 -0.52450 -0.51729 -0.51165 -0.50677 -0.50128 -0.49268 -0.49044 -0.48937 -0.48571 -0.47936 -0.47741 -0.46883 -0.46143 -0.44947 -0.44371 -0.44146 -0.42967 -0.42208 -0.41832 -0.40761 -0.40639 -0.40266 -0.39886 -0.39827 -0.39219 -0.38716 -0.35625 -0.34355 -0.32061 -0.31785 -0.31444 -0.30782 -0.30370 -0.29292 -0.26994 -0.24047 -0.07406 -0.00468 0.00213 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1.43283 1.43678 1.44443 1.45057 1.45774 1.45998 1.46425 1.46827 1.47026 1.47413 1.47768 1.49077 1.49316 1.50235 1.51022 1.51105 1.51339 1.51631 1.52838 1.53780 1.54204 1.54994 1.55946 1.56086 1.56651 1.56887 1.57857 1.58163 1.58566 1.58608 1.58933 1.59394 1.59903 1.60609 1.61134 1.61866 1.62867 1.63580 1.64108 1.64333 1.64947 1.65668 1.65887 1.66199 1.67178 1.67595 1.67834 1.69095 1.69824 1.71010 1.71288 1.72207 1.72904 1.73848 1.73996 1.74397 1.74804 1.75210 1.75303 1.76018 1.77149 1.77308 1.77527 1.78453 1.79191 1.79490 1.80436 1.80942 1.81723 1.82162 1.82583 1.83100 1.83859 1.84115 1.84235 1.85029 1.85698 1.85808 1.86105 1.86903 1.87779 1.88015 1.88533 1.88886 1.89068 1.89663 1.89902 1.90344 1.90473 1.91504 1.92405 1.92497 1.92892 1.93407 1.94368 1.95015 1.95658 1.95780 1.96108 1.96455 1.96697 1.97057 1.97566 1.98106 1.98676 1.98879 1.99267 1.99664 1.99924 2.00764 2.00886 2.01039 2.01639 2.03164 2.03236 2.04059 2.04379 2.05020 2.05580 2.06024 2.06736 2.06883 2.07549 2.08485 2.08746 2.09194 2.09709 2.09934 2.10405 2.10929 2.11218 2.11714 2.11793 2.12617 2.13019 2.14126 2.14712 2.15795 2.15987 2.16703 2.17155 2.18431 2.19814 2.20317 2.21016 2.21300 2.21376 2.22050 2.22324 2.22665 2.23710 2.23758 2.24906 2.25585 2.25696 2.26719 2.27340 2.27770 2.28091 2.28725 2.29933 2.30123 2.30702 2.32088 2.32484 2.33167 2.33783 2.34287 2.34931 2.35811 2.36481 2.36960 2.37098 2.38240 2.38542 2.39330 2.39533 2.39887 2.40909 2.41823 2.42261 2.43352 2.44518 2.45058 2.46121 2.47052 2.47337 2.47701 2.48177 2.49006 2.49459 2.50214 2.50940 2.51692 2.52162 2.52569 2.53016 2.53570 2.54134 2.54731 2.55407 2.56615 2.57632 2.58375 2.58638 2.59180 2.59926 2.60475 2.60636 2.61305 2.61645 2.62291 2.62662 2.62995 2.64621 2.65397 2.65514 2.66341 2.66728 2.66950 2.67310 2.68583 2.69241 2.69761 2.70063 2.70438 2.70865 2.71297 2.71618 2.72147 2.72275 2.72492 2.72767 2.73710 2.73761 2.74380 2.74776 2.75250 2.75747 2.76529 2.76808 2.76944 2.77673 2.78233 2.78633 2.79198 2.80461 2.80945 2.81943 2.82113 2.82997 2.83168 2.83823 2.84231 2.84470 2.85262 2.85530 2.85690 2.86062 2.86584 2.87004 2.87517 2.87751 2.88129 2.88836 2.89067 2.89851 2.90020 2.90503 2.90929 2.91191 2.91541 2.91845 2.92016 2.92465 2.92731 2.93786 2.93882 2.94228 2.94702 2.94767 2.95215 2.95646 2.96149 2.96976 2.97167 2.97806 2.98123 2.98275 2.98897 2.99546 3.00088 3.00873 3.01189 3.01760 3.02294 3.02754 3.03560 3.04549 3.04975 3.06345 3.06782 3.07302 3.07812 3.08360 3.09840 3.10118 3.10984 3.11438 3.11915 3.12426 3.13522 3.13734 3.14579 3.15525 3.15625 3.16051 3.16374 3.16929 3.17258 3.17645 3.18297 3.19477 3.20005 3.20402 3.21091 3.21558 3.22343 3.23032 3.23422 3.24205 3.24799 3.25213 3.25730 3.26375 3.27087 3.27188 3.27311 3.27399 3.27662 3.28526 3.29305 3.29621 3.29851 3.30271 3.30442 3.30881 3.30988 3.31481 3.31739 3.32028 3.32428 3.32787 3.33261 3.33748 3.34089 3.34135 3.35300 3.35355 3.35754 3.36022 3.36458 3.36721 3.36928 3.37183 3.37337 3.38009 3.38527 3.38735 3.38992 3.39504 3.39611 3.40025 3.40799 3.40958 3.41190 3.41760 3.41884 3.42190 3.42524 3.42591 3.43235 3.43864 3.44130 3.44201 3.44678 3.45205 3.45479 3.45800 3.45974 3.46395 3.46789 3.46945 3.47114 3.47386 3.47762 3.48283 3.48616 3.48770 3.48871 3.49335 3.49710 3.50003 3.50688 3.50918 3.51252 3.51556 3.52385 3.52594 3.53262 3.53542 3.53904 3.54057 3.54867 3.55310 3.55513 3.55986 3.56235 3.56782 3.57425 3.57596 3.58043 3.58128 3.58584 3.58852 3.58891 3.59496 3.59841 3.60270 3.60740 3.61132 3.61227 3.61526 3.61908 3.63096 3.63521 3.63941 3.64396 3.64807 3.65135 3.65671 3.66027 3.66956 3.68372 3.69141 3.70588 3.71006 3.71817 3.72105 3.72798 3.74247 3.74468 3.74927 3.76423 3.76604 3.77028 3.77567 3.78402 3.80024 3.80869 3.81872 3.82823 3.83223 3.84356 3.84985 3.85779 3.86269 3.87206 3.87495 3.88079 3.88449 3.89737 3.90900 3.91900 3.92961 3.95592 3.95906 3.96464 3.98602 3.99369 4.00098 4.01359 4.02896 4.03830 4.04366 4.04557 4.05667 4.07193 4.07879 4.08079 4.09452 4.09856 4.10239 4.10726 4.11550 4.11867 4.13458 4.13808 4.14647 4.15018 4.15742 4.15853 4.16586 4.17388 4.17918 4.18152 4.18377 4.18830 4.19339 4.19697 4.20467 4.20746 4.21220 4.21583 4.22114 4.22423 4.22809 4.23032 4.23668 4.24041 4.24190 4.24507 4.24794 4.25671 4.26205 4.26853 4.27216 4.28044 4.28923 4.30107 4.30344 4.31119 4.31413 4.31525 4.32118 4.33509 4.34510 4.35065 4.35368 4.36404 4.36561 4.36830 4.37664 4.37854 4.38318 4.39001 4.40164 4.41089 4.43396 4.43726 4.44383 4.45354 4.46930 4.48274 4.49389 4.51652 4.55186 4.56324 4.58070 4.61623 4.61983 4.64516 4.65203 4.65767 4.66202 4.67112 4.68269 4.68971 4.69674 4.70927 4.71557 4.72434 4.74487 4.75587 4.76121 4.77143 4.78519 4.80713 4.82155 4.83100 4.83174 4.84321 4.85593 4.86772 4.86871 4.88306 4.89255 4.89552 4.90445 4.91335 4.92638 4.94034 4.94461 4.96527 4.97397 5.00236 5.02903 5.04573 5.05353 5.07947 5.11381 5.13924 5.16332 5.18618 5.19493 5.20143 5.20967 5.21422 5.22954 5.24942 5.24994 5.26073 5.27520 5.31228 5.33719 5.36599 5.37747 5.38828 5.39797 5.40888 5.44254 5.48333 5.51716 5.53395 5.54593 5.58779 5.61558 5.66626 5.69047 5.71948 5.74387 5.77822 5.83774 5.88977 6.10627 22.75335 22.77779 22.79365 22.84017 22.85655 22.91011 22.91777 22.92712 22.93303 22.94432 22.95356 22.97619 22.99837 23.03671 23.06395 23.11211 23.11388 23.14227 23.16745 23.17771 23.20498 23.25304 23.36000 23.43997 23.45136 23.54919 23.67882 23.77956 23.92558 23.99497 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C C C C C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H C C C C H C H C H H H H H -0.347776 -0.433059 -0.283657 -0.376553 0.719217 0.053586 -0.618924 -0.583093 -0.344807 0.072526 -0.282393 -0.094708 0.325660 0.216997 0.244446 0.361079 0.661851 -0.210592 -0.394063 -0.420045 0.256898 -0.436118 0.483883 -0.209949 0.240486 0.226932 0.231767 0.647910 -0.189159 -0.192228 -0.403495 0.282229 -0.423137 0.299828 -0.247273 0.234104 0.239349 0.690252 -0.334986 -0.193223 -0.447179 0.291446 -0.434084 0.225769 -0.224919 0.213582 0.227864 0.219818 0.221677 0.236263 -0.00000 -0.2788 0.4948 -0.0214 0.5683 -158.6725 -154.0989 -175.6708 1.0984 3.2308 3.3278 4.1416 8.7152 -12.8568 1.0984 3.2308 3.3278 1.2089 -3.1445 0.0268 7.4717 0.9002 11.5388 -16.4834 16.3574 -14.0394 1.7965 -8441.9025 -6638.0262 -612.8633 0.9604 15.1292 17.7308 55.0285 18.0160 10.7558 -2389.8090 -1663.9650 -1319.6354 22.4077 36.7928 21.8085 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) NSC-N650 X_PEMAY 2023-06-15T00:00:00.000 0 Singlepoint energy calculation of filename 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1155.1439916 RMSD=8.912e-09 Dipole=0.1097028,0.1946639,0.008415 Quadrupole=3.0791758,6.4795127,-9.5586885,-0.816629,2.4019917,-2.4741094 PG=C01 [X(C30H20)] 0 -4.045738 -0.790055 0.087992 0 -5.102827 -1.715024 0.101494 0 -4.860104 -3.078325 0.044236 0 -3.545589 -3.566647 -0.016214 0 -2.502635 -2.662947 -0.023845 0 -2.750731 -1.263179 0.020451 0 -1.037935 -2.889615 -0.050217 0 -0.4296 -1.685661 -0.01531 0 -1.428359 -0.621184 0.000238 0 0.898889 -1.059381 -0.010037 0 0.691237 0.288652 0.014881 0 -0.788644 0.571754 0.014222 0 -4.249287 0.272881 0.139392 0 -6.122968 -1.354245 0.157692 0 -3.35683 -4.633781 -0.051502 0 -0.572963 -3.866821 -0.087128 0 -1.400576 1.908076 0.041889 0 -0.944061 2.900411 0.916972 0 -2.469606 2.198123 -0.812773 0 -1.5569 4.146654 0.94577 0 -0.112739 2.688299 1.579462 0 -3.075347 3.448606 -0.788246 0 -2.807061 1.43779 -1.509022 0 -2.621772 4.425259 0.093344 0 -1.200596 4.903693 1.634174 0 -3.896875 3.662851 -1.461725 0 -3.093028 5.400715 0.113459 0 1.725683 1.339555 0.032307 0 2.777032 1.284599 0.953687 0 1.674015 2.407275 -0.870239 0 3.757583 2.26848 0.965868 0 2.818288 0.461666 1.658569 0 2.658063 3.388876 -0.859461 0 0.859254 2.463051 -1.583826 0 3.701967 3.322928 0.05838 0 4.565041 2.213736 1.68648 0 2.608249 4.207115 -1.568116 0 2.16406 -1.805649 -0.077434 0 2.318561 -2.981324 0.666012 0 3.220993 -1.381797 -0.892051 0 3.502494 -3.707862 0.607286 0 1.510398 -3.310257 1.310033 0 4.401528 -2.109809 -0.950789 0 3.106801 -0.481481 -1.484556 0 4.54825 -3.274018 -0.200434 0 3.60918 -4.611336 1.196166 0 5.208793 -1.771009 -1.589409 0 -5.690534 -3.773885 0.051776 0 5.470722 -3.840232 -0.248475 0 4.466557 4.09061 0.068692