Gaussian 16 18-Mar-2022 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP Gen SP #pb3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 182.9495 0 1 AuxInfo=1/0/N:37,4,1,21,22,14,16,15,18,7,33,11,12,10,36/E:(4,5)(6,7,8,9)(12,13)/rA:40nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHOCHHH/rB:s1;s1;s1;s4;s4;s4;s7;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14s16;s15s18;s15;s15;s16;s16;s18;s18;s21;s21;s22;s22;s1;s33;s33;s33;s36;s37;s37;s37;/rC:.8475,.6695,.0643;1.3407,-.2838,.2787;1.0059,.875,-.999;-.6501,.5554,.3533;-1.1341,1.5162,.1456;-.8002,.37,1.4229;-1.3428,-.5464,-.4531;-1.1854,-.3804,-1.531;-.8463,-1.5134,-.276;-2.8805,-.7732,-.2531;-3.6649,-1.9117,-1.0074;-3.8379,.042,.6938;-3.0206,-2.492,-1.6783;-4.2101,-2.8912,.0696;-4.7589,-1.2406,-1.8816;-4.3747,-.9508,1.7639;-3.3281,.8488,1.2298;-4.9379,.6976,-.1867;-3.3514,-3.4141,.5081;-4.8202,-3.6659,-.4095;-5.0147,-2.2345,1.2058;-5.681,-.2603,-1.1351;-5.3661,-2.0103,-2.3723;-4.253,-.6976,-2.6892;-5.0929,-.4377,2.414;-3.5335,-1.2321,2.4092;-4.4588,1.4803,-.7874;-5.6638,1.2129,.4533;-5.1292,-2.956,2.0211;-6.0262,-2.0197,.8629;-6.2384,.3307,-1.8688;-6.4335,-.8176,-.5782;1.5206,1.7591,.8771;1.0559,2.735,.6663;1.3947,1.5647,1.9536;2.9042,1.7994,.5496;3.6088,2.7911,1.2725;4.6516,2.7477,.9564;3.2205,3.7988,1.0674;3.5619,2.6161,2.3567; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/2354955.1.iqtc09bis.q/Gau-30767.inp" -scrdir="/scratch/2354955.1.iqtc09bis.q/" mem=13000MB nprocshared=6 #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empir 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 99/5=1,9=1/99 Title Card Required 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 12 1 1 12 1 1 12 1 1 11 12 12 1 12 12 12 1 12 1 1 12 12 1 1 1 1 1 1 1 1 1 1 12 1 1 16 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 3 0 0 1 0 0 0 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 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 (Enter /aplic/Gaussian/g16b01_iqtc09/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. NBasis= 983 RedAO= T EigKep= 1.26D-06 NBF= 983 NBsUse= 981 1.00D-06 EigRej= 8.71D-07 NBFU= 981 (5D, 7F) 2 3 5 6 8 9 13 17 19 20 23 24 25 26 27 28 29 30 31 32 34 35 38 39 40 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 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 10 S 6 1.00 8.5648660687e+03 1.2841516263e+03 2.9227871604e+02 8.2775469176e+01 2.7017939269e+01 9.8149619660e+00 2.2837198155e-04 1.7682576447e-03 9.1407080516e-03 3.6342638989e-02 1.1063458441e-01 2.3367344321e-01 S 2 1.00 3.9318559059e+00 1.6595599712e+00 4.1818777978e-01 2.2325473798e-01 S 1 1.00 3.5762965239e-01 1.0000000000e+00 S 1 1.00 1.4246277496e-01 1.0000000000e+00 S 1 1.00 6.0560594768e-02 1.0000000000e+00 S 1 1.00 3.1334737069e-02 1.0000000000e+00 P 4 1.00 2.2453875803e+01 5.1045058330e+00 1.4986081344e+00 5.0927831315e-01 5.0265575179e-03 3.2801738965e-02 1.3151230768e-01 3.3197167769e-01 P 1 1.00 1.8147077798e-01 4.7314319570e-01 P 1 1.00 6.4621893904e-02 2.5802783943e-01 D 1 1.00 6.6100000000e-01 1.0000000000e+00 D 1 1.00 1.9900000000e-01 1.0000000000e+00 D 1 1.00 5.9549085820e-02 1.0000000000e+00 F 1 1.00 4.9000000000e-01 1.0000000000e+00 1 4 7 11 12 14 15 16 18 21 22 33 37 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 36 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 40 40 40 1.00e+00 60 F Grimme-D3 -0.0387836598 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 0 182.9495 AuxInfo=1/0/N:37,4,1,21,22,14,16,15,18,7,33,11,12,10,36/E:(4,5)(6,7,8,9)(12,13)/rA:40nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHOCHHH/rB:s1;s1;s1;s4;s4;s4;s7;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14s16;s15s18;s15;s15;s16;s16;s18;s18;s21;s21;s22;s22;s1;s33;s33;s33;s36;s37;s37;s37;/rC:.8475,.6695,.0643;1.3407,-.2838,.2787;1.0059,.875,-.999;-.6501,.5554,.3533;-1.1341,1.5162,.1456;-.8002,.37,1.4229;-1.3428,-.5464,-.4531;-1.1854,-.3804,-1.531;-.8463,-1.5134,-.276;-2.8805,-.7732,-.2531;-3.6649,-1.9117,-1.0074;-3.8379,.042,.6938;-3.0206,-2.492,-1.6783;-4.2101,-2.8912,.0696;-4.7589,-1.2406,-1.8816;-4.3747,-.9508,1.7639;-3.328,.8488,1.2298;-4.9379,.6976,-.1867;-3.3514,-3.4141,.5081;-4.8202,-3.6659,-.4095;-5.0147,-2.2345,1.2058;-5.681,-.2603,-1.1351;-5.3661,-2.0103,-2.3723;-4.253,-.6976,-2.6892;-5.0929,-.4377,2.414;-3.5335,-1.2321,2.4092;-4.4588,1.4803,-.7874;-5.6638,1.2129,.4533;-5.1292,-2.956,2.0211;-6.0262,-2.0197,.8629;-6.2384,.3307,-1.8688;-6.4335,-.8176,-.5782;1.5206,1.7591,.8771;1.0559,2.735,.6664;1.3947,1.5647,1.9536;2.9042,1.7994,.5496;3.6088,2.7911,1.2725;4.6516,2.7477,.9564;3.2205,3.7988,1.0674;3.562,2.6161,2.3567; 0.000000 1.094535 0.000000 1.094555 1.757143 0.000000 1.529410 2.161697 2.161713 0.000000 2.156453 3.063079 2.510158 1.095670 0.000000 2.156381 2.513923 3.063057 1.095851 1.748336 0.000000 2.557961 2.793790 2.799013 1.531048 2.157778 2.157183 0.000000 2.789305 3.108977 2.580892 2.170982 2.531922 3.071992 1.101931 0.000000 2.783865 2.569551 3.107730 2.171359 3.072304 2.536887 1.101359 1.724464 0.000000 4.009989 4.282620 4.286841 2.666074 2.906859 2.905815 1.567214 2.158851 2.164839 0.000000 5.307769 5.418449 5.438914 4.126423 4.414077 4.395337 2.750197 2.960854 2.939017 1.574914 0.000000 4.768938 5.205408 5.198247 3.246842 3.127934 3.141199 2.808443 3.487672 3.508509 1.574086 2.596317 0.000000 5.290883 5.265575 5.292486 4.362742 4.790652 4.768493 2.846325 2.801457 2.766096 2.237199 1.096359 3.565944 0.000000 6.185231 6.136192 6.521664 4.963200 5.375093 4.908603 3.740681 4.244309 3.651367 2.521450 1.554470 3.021874 2.151552 0.000000 6.234319 6.541211 6.203849 5.010313 4.984777 5.402339 3.767328 3.692243 4.238021 2.529573 1.552911 3.020883 2.151576 2.613901 0.000000 5.725807 5.942728 6.318058 4.258112 4.382481 3.825991 3.777723 4.620952 4.114263 2.516428 3.017780 1.555330 4.007160 2.581226 3.677085 0.000000 4.338825 4.897387 4.873519 2.833010 2.536549 2.580066 2.952966 3.704574 3.742545 2.242785 3.569130 1.094608 4.439857 4.013909 4.011667 2.149290 0.000000 5.790854 6.371809 6.001632 4.324019 3.904955 4.451802 3.813580 4.129196 4.651621 2.529884 3.017049 1.553984 4.009319 3.670784 2.580962 2.615195 2.149577 0.000000 5.873949 5.645086 6.297137 4.804010 5.418037 4.654591 3.630762 4.248864 3.240828 2.788491 2.156903 3.495115 2.395853 1.096858 3.523612 2.948146 4.323607 4.461577 0.000000 7.151356 7.061709 7.410121 5.982564 6.383435 5.983843 4.671773 5.026263 4.521311 3.486309 2.183876 3.991297 2.495271 1.096284 2.837749 3.506190 5.029501 4.370764 1.750021 0.000000 6.640898 6.712361 7.125871 5.249854 5.500053 4.959167 4.368646 5.058791 4.482341 2.969644 2.612364 2.613372 3.515798 1.539375 3.253484 1.539143 3.514594 3.246894 2.155144 2.166960 0.000000 6.702512 7.162600 6.783906 5.309504 5.046729 5.546420 4.400801 4.514528 5.067759 2.980500 2.609207 2.614000 3.514711 3.245927 1.538927 3.253818 3.515536 1.539270 4.251266 3.586835 3.133880 0.000000 7.192151 7.415493 7.128338 6.021047 6.056812 6.396642 4.691885 4.565337 5.006975 3.492774 2.183318 3.993500 2.493051 2.841631 1.096317 4.383291 5.030205 3.506148 3.785023 2.625191 3.602273 2.166139 0.000000 5.955284 6.345757 5.743277 4.879340 4.760637 5.474576 3.673214 3.294194 4.253760 2.797134 2.156055 3.487691 2.400170 3.524853 1.096911 4.461984 4.313398 2.945933 4.291319 3.785484 4.256033 2.155397 1.750097 0.000000 6.483415 6.780410 7.111037 4.997156 4.963355 4.479093 4.721818 5.552906 5.140714 3.481474 3.989712 2.182716 5.026087 3.506484 4.382702 1.096272 2.484364 2.841889 3.940064 4.297406 2.166693 3.601855 5.045413 5.178420 0.000000 5.320437 5.403282 6.054871 3.966874 4.293453 3.318235 3.669061 4.665175 3.809227 2.779344 3.485955 2.158409 4.307850 2.946864 4.462312 1.096879 2.400717 3.526270 2.899659 3.939978 2.155689 4.256521 5.179415 5.176595 1.750139 0.000000 5.435067 6.154939 5.502226 4.082095 3.453304 4.416332 3.732205 3.838047 4.719586 2.802640 3.490637 2.155944 4.317603 4.461624 2.947989 3.525146 2.397181 1.096794 5.182664 5.172689 4.252280 2.155058 3.939466 2.898727 3.785440 4.293212 0.000000 6.545436 7.164688 6.834291 5.057616 4.550169 5.030413 4.752650 5.150885 5.583238 3.491400 3.986492 2.182304 5.025567 4.370773 3.505694 2.839200 2.488172 1.096348 5.172889 5.025771 3.587778 2.166482 4.296671 3.939007 2.625741 3.787030 1.750045 0.000000 7.259073 7.213613 7.838203 5.930840 6.283202 5.491924 5.124975 5.899568 5.069638 3.872154 3.522314 3.523848 4.283373 2.158160 4.279101 2.157820 4.283346 4.273156 2.378979 2.550923 1.094709 4.187227 4.500265 5.296774 2.549058 2.380920 5.293213 4.485911 0.000000 7.424055 7.591123 7.829171 5.982795 6.078565 5.773717 5.083004 5.643653 5.327701 3.562926 3.014165 3.011293 3.964104 2.164938 3.121670 2.163749 3.955124 3.109639 3.037168 2.404813 1.089404 2.684498 3.301794 4.184468 2.404155 3.037265 4.174944 3.278544 1.738594 0.000000 7.352660 7.901398 7.316595 6.018144 5.613958 6.356993 5.171175 5.113935 5.917144 3.886446 3.520442 3.523157 4.284684 4.272224 2.158238 4.279312 4.282521 2.157710 5.292273 4.484850 4.187029 1.094722 2.548457 2.381686 4.499470 5.297209 2.378644 2.549664 5.211956 3.609947 0.000000 7.458960 7.839403 7.641054 6.016687 5.835475 6.094960 5.099454 5.351708 5.638409 3.568044 3.007709 3.015551 3.957493 3.108481 2.163753 3.121136 3.960937 2.164687 4.173821 3.277799 2.683850 1.089483 2.404290 3.037370 3.300672 4.184002 3.036972 2.403987 3.609723 1.920299 1.738522 0.000000 1.516896 2.136398 2.136887 2.536710 2.764358 2.759244 3.909410 4.207039 4.200198 5.201892 6.626857 5.629882 6.724886 7.424150 7.486035 6.548639 4.945939 6.630976 7.115830 8.443406 7.666010 7.745268 8.496675 7.217175 7.136261 6.069480 6.213018 7.217520 8.231743 8.440005 8.353569 8.486685 0.000000 2.161565 3.056939 2.497130 2.785497 2.559936 3.100101 4.215981 4.422466 4.749322 5.352433 6.832233 5.585938 7.031139 7.729232 7.490660 6.654454 4.805675 6.387817 7.567129 8.755418 7.863856 7.589658 8.543650 7.157296 7.136403 6.311762 5.839548 6.893215 8.513485 8.532438 8.087960 8.382160 1.101189 0.000000 2.161076 2.495040 3.056944 2.785810 3.109122 2.554690 4.212204 4.752206 4.412300 5.349118 6.815598 5.593416 7.010150 7.403930 7.774688 6.296825 4.831261 6.740506 7.028768 8.459774 7.488276 7.933236 8.786518 7.653121 6.805192 5.684792 6.464102 7.224747 7.937458 8.313101 8.625461 8.565370 1.101205 1.772452 0.000000 2.396365 2.618810 2.618498 3.770817 4.068416 4.065514 4.954315 5.079985 5.071835 6.381706 7.703899 6.968925 7.647436 8.534975 8.595146 7.875359 6.340955 7.953280 8.143467 9.510830 8.911422 8.988126 9.562961 8.243210 8.510861 7.354765 7.490280 8.588584 9.450731 9.717847 9.570465 9.762842 1.422450 2.074892 2.074849 0.000000 3.685877 3.948065 3.950466 4.897006 5.038904 5.032189 6.215631 6.395520 6.385522 7.559264 8.956570 7.958980 8.975881 9.740112 9.809228 8.830581 7.203724 8.919448 9.355920 10.750284 9.981286 10.070079 10.811395 9.469565 9.351305 8.275878 8.428958 9.441464 10.485348 10.777018 10.624872 10.830215 2.362587 2.624392 2.621079 1.415046 0.000000 4.425629 4.540019 4.541140 5.768649 5.970678 5.965957 6.983554 7.074145 7.064232 8.401932 9.732953 8.914120 9.657036 10.541008 10.607485 9.788008 8.207027 9.872552 10.110254 11.520156 10.877621 10.962863 11.579007 10.220163 10.355014 9.216564 9.362009 10.441037 11.372364 11.694108 11.507212 11.744979 3.284330 3.607371 3.605714 2.029280 1.090556 0.000000 4.053427 4.563333 4.209923 5.100074 5.002329 5.296111 6.481986 6.605325 6.823787 7.737539 9.182773 8.004648 9.277087 10.048150 9.887543 8.985058 7.184179 8.817542 9.773910 11.070469 10.209771 10.028140 10.922789 9.496445 9.427284 8.528015 8.233345 9.273300 10.782180 10.926961 10.493810 10.826719 2.662003 2.444972 3.018324 2.089431 1.099205 1.779113 0.000000 4.051257 4.202607 4.563516 5.099118 5.305869 4.994506 6.477076 6.828713 6.589190 7.733305 9.167624 8.009330 9.257625 9.796222 10.103177 8.721527 7.201767 9.077232 9.358193 10.833986 9.920329 10.290669 11.112035 9.874949 9.177987 8.071995 8.689550 9.523945 10.329485 10.754306 10.914438 10.968674 2.662873 3.025134 2.442312 2.089282 1.099217 1.779144 1.782559 0.000000 1.3389665 0.1978391 0.1976555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1087 1087 1087 1087 1087 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -610.241820984608 -610.454754340613 -0.212933356005 -610.779282698121 -0.324528357508 -610.795197465850 -0.015914767729 -610.797761187578 -0.002563721728 -610.797956123420 -0.000194935842 -610.797974010660 -0.000017887240 -610.797974895877 -0.000000885217 -610.797974964193 -0.000000068316 -610.797974970942 -0.000000006748 -610.797974971037 -0.000000000095 -610.797974971077 -0.000000000040 -610.797974971 12 6.072522029891e+02 -3.424603538182e+03 1.202863545500e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1701511308 LenY= 1700304606 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. PT12773.600S Fri Mar 18 11:18:10 2022 -10.16015 -10.16012 -10.15963 -10.15731 -10.15556 -10.15528 -10.14004 -10.13886 -10.13777 -6.71303 -1.02760 -0.82136 -0.79136 -0.76453 -0.74978 -0.72844 -0.68057 -0.66534 -0.66260 -0.61075 -0.58140 -0.57310 -0.55926 -0.53530 -0.48637 -0.48548 -0.47813 -0.46627 -0.45032 -0.44788 -0.42989 -0.41991 -0.41350 -0.40432 -0.40251 -0.40022 -0.38708 -0.38004 -0.35639 -0.35616 -0.35132 -0.34019 -0.33787 -0.33107 -0.32336 -0.32231 -0.31884 -0.31821 -0.31269 -0.28695 -0.26245 -0.25833 -0.25119 -0.01236 -0.00365 0.01100 0.01685 0.02129 0.02531 0.03296 0.03935 0.04069 0.04734 0.04841 0.05073 0.05817 0.05857 0.07156 0.07537 0.08382 0.08422 0.09171 0.09364 0.09436 0.09563 0.10305 0.10532 0.10923 0.11550 0.12144 0.12304 0.12655 0.13297 0.14190 0.14408 0.14587 0.14645 0.15730 0.16125 0.16247 0.16331 0.16513 0.17369 0.17763 0.17896 0.18786 0.18838 0.18964 0.19014 0.19353 0.19691 0.19873 0.20026 0.20365 0.20465 0.21086 0.21721 0.21851 0.22055 0.22193 0.22462 0.23015 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5.02039 5.02166 5.02388 5.04602 5.04757 5.06383 5.06870 5.07141 5.08503 5.09197 5.10958 5.11401 5.12139 5.12652 5.14246 5.15872 5.17632 5.18765 5.18859 5.19492 5.19987 5.20133 5.21095 5.21296 5.22542 5.23812 5.25970 5.27673 5.28254 5.29986 5.31304 5.32525 5.34239 5.34547 5.35232 5.37461 5.40184 5.41580 5.41658 5.43155 5.44153 5.45241 5.45843 5.46210 5.49034 5.49760 5.50160 5.51186 5.54069 5.55912 5.56437 5.57163 5.57574 5.58861 5.59124 5.59559 5.59599 5.60869 5.62419 5.63038 5.63556 5.64256 5.64581 5.65103 5.67228 5.67449 5.69412 5.69607 5.70043 5.70182 5.71925 5.72645 5.74050 5.74748 5.76297 5.76822 5.79497 5.81675 5.82060 5.85543 5.85623 5.87077 5.87513 5.91183 5.93319 5.96333 5.96799 5.97651 6.03353 6.03514 6.10616 6.24231 6.36218 6.49775 6.92768 6.93889 7.03555 7.53481 7.54058 15.67672 23.46894 23.49308 23.51619 23.60024 23.62526 23.67306 23.67416 23.68462 23.70119 23.73532 23.76852 23.83062 23.86454 44.53439 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 C H H C H H C H H B C C H C C C H C H H C C H H H H H H H H H H C H H O C H H H -0.011142 0.039956 0.040127 0.139389 0.066553 0.065020 -0.425934 0.149632 0.135388 -0.130531 0.655022 0.608418 -0.141494 -0.569062 -0.557619 -0.566137 -0.141608 -0.561717 0.178520 0.184101 -0.262013 -0.258556 0.183352 0.177812 0.178342 0.182033 0.177581 0.175570 0.170406 0.086017 0.172716 0.082933 -0.314184 0.181292 0.180458 -0.399150 -0.337491 0.137445 0.164237 0.164322 -0.00000 -0.8270 0.6145 0.7964 1.3022 -99.8770 -94.3793 -96.0851 1.6825 2.7160 0.9132 -3.0966 2.4012 0.6954 1.6825 2.7160 0.9132 638.2633 56.0130 -41.6291 224.2822 23.7462 -5.8870 215.9862 17.8172 -7.7112 9.8236 -8279.7738 -1677.0710 -817.7798 -1130.9286 -222.4271 -1156.5803 -136.7813 -239.0217 -148.6746 -1636.9288 -1522.3704 -415.1692 -25.7123 -63.0013 -393.3949 GINC-G1NODER28 G1FRANK 18-Mar-2022 0 Title Card Required 0 1 Version=ES64L-G16RevB.01 HF=-610.797975 RMSD=3.341e-09 Dipole=-0.3253608,0.2417643,0.3133231 Quadrupole=-2.3022276,1.7852237,0.5170039,1.2508879,2.0192472,0.6789391 PG=C01 [X(C13H25B1O1)] 0 0.847476 0.669468 0.064342 0 1.340674 -0.283846 0.278714 0 1.005887 0.874985 -0.999011 0 -0.650052 0.555428 0.353303 0 -1.134143 1.516155 0.14557 0 -0.80016 0.370018 1.422873 0 -1.342757 -0.546391 -0.453086 0 -1.185438 -0.380426 -1.531028 0 -0.846322 -1.513444 -0.27602 0 -2.880529 -0.773171 -0.253117 0 -3.664892 -1.911686 -1.007379 0 -3.837917 0.042029 0.693774 0 -3.02058 -2.491997 -1.678277 0 -4.210097 -2.891152 0.06955 0 -4.758941 -1.240576 -1.881565 0 -4.374691 -0.950832 1.763892 0 -3.328047 0.84881 1.229782 0 -4.937867 0.697631 -0.186659 0 -3.351445 -3.414083 0.508135 0 -4.820178 -3.665863 -0.409473 0 -5.014733 -2.234514 1.205799 0 -5.680966 -0.260294 -1.135097 0 -5.366132 -2.010274 -2.372274 0 -4.252962 -0.697556 -2.689234 0 -5.092899 -0.437655 2.413999 0 -3.533481 -1.232123 2.40917 0 -4.458842 1.480333 -0.787384 0 -5.663754 1.212903 0.453311 0 -5.129247 -2.955992 2.021117 0 -6.026192 -2.019706 0.862857 0 -6.238405 0.330734 -1.86883 0 -6.43346 -0.817559 -0.578158 0 1.52058 1.759146 0.877058 0 1.055933 2.735017 0.666352 0 1.394737 1.564662 1.953623 0 2.904238 1.799434 0.549598 0 3.608755 2.791128 1.272476 0 4.651601 2.747698 0.95641 0 3.2205 3.798827 1.067409 0 3.561954 2.616143 2.356666