Gaussian 16 10-May-2022 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm pop=npa cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 154.93939999999998 0 1 AuxInfo=1/0/N:33,1,4,21,22,14,16,15,18,7,11,12,10/E:(4,5)(6,7,8,9)(11,12)/rA:36nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHH/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;/rC:.8676,.6353,.0372;1.344,-.3299,.2443;1.0108,.8205,-1.0336;-.6298,.5267,.3298;-1.1051,1.4927,.124;-.7723,.3485,1.402;-1.3388,-.571,-.4676;-1.1877,-.4106,-1.5476;-.8504,-1.5427,-.2911;-2.8772,-.7846,-.2575;-3.6779,-1.9152,-1.0072;-3.8209,.0397,.6953;-3.0435,-2.5021,-1.682;-4.2274,-2.8892,.0724;-4.7698,-1.2324,-1.8752;-4.3627,-.9476,1.7679;-3.2991,.8406,1.2285;-4.9183,.7075,-.1791;-3.3717,-3.4209,.5063;-4.848,-3.6576,-.4033;-5.019,-2.2245,1.213;-5.6769,-.2421,-1.1236;-5.388,-1.9954,-2.3625;-4.2625,-.6947,-2.6857;-5.0722,-.4271,2.4217;-3.5212,-1.2377,2.4088;-4.4339,1.485,-.7822;-5.6351,1.2306,.4648;-5.1367,-2.945,2.0288;-6.03,-1.9992,.8755;-6.232,.3549,-1.8543;-6.4324,-.7913,-.5626;1.5615,1.7316,.8435;1.1259,2.7126,.6321;1.4628,1.5531,1.9183;2.6288,1.7868,.6138; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/2471027.1.iqtc09.q/Gau-39409.inp" -scrdir="/scratch/2471027.1.iqtc09.q/" mem=13000MB nprocshared=6 #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm pop=npa cphf=conver 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=1,40=-1,87=11/1,7 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 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 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 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 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/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= 872 RedAO= T EigKep= 1.60D-06 NBF= 872 NBsUse= 870 1.00D-06 EigRej= 8.81D-07 NBFU= 870 (5D, 7F) 2 3 5 6 8 9 13 17 19 20 23 24 25 26 27 28 29 30 31 32 34 35 36 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 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= 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 36 36 36 1.00e+00 60 F Grimme-D3 -0.0349112011 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 0 154.93939999999998 AuxInfo=1/0/N:33,1,4,21,22,14,16,15,18,7,11,12,10/E:(4,5)(6,7,8,9)(11,12)/rA:36nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHH/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;/rC:.8676,.6353,.0372;1.344,-.3299,.2443;1.0108,.8205,-1.0336;-.6298,.5267,.3298;-1.1051,1.4927,.124;-.7723,.3485,1.402;-1.3388,-.571,-.4676;-1.1877,-.4106,-1.5476;-.8504,-1.5427,-.2911;-2.8772,-.7846,-.2575;-3.6779,-1.9152,-1.0072;-3.8209,.0397,.6953;-3.0435,-2.5021,-1.682;-4.2273,-2.8892,.0724;-4.7698,-1.2324,-1.8752;-4.3627,-.9476,1.7679;-3.2991,.8406,1.2285;-4.9183,.7075,-.1791;-3.3717,-3.4209,.5063;-4.848,-3.6576,-.4033;-5.019,-2.2245,1.213;-5.6769,-.2421,-1.1236;-5.388,-1.9954,-2.3625;-4.2625,-.6947,-2.6857;-5.0722,-.4271,2.4217;-3.5212,-1.2377,2.4088;-4.4339,1.485,-.7822;-5.6351,1.2306,.4648;-5.1367,-2.945,2.0288;-6.03,-1.9992,.8755;-6.2319,.355,-1.8543;-6.4324,-.7913,-.5626;1.5615,1.7316,.8435;1.1259,2.7126,.6321;1.4628,1.5531,1.9183;2.6288,1.7868,.6138; 0.000000 1.096038 0.000000 1.096057 1.751353 0.000000 1.529638 2.153383 2.153339 0.000000 2.152784 3.055229 2.503837 1.096076 0.000000 2.152762 2.505835 3.055235 1.096226 1.747364 0.000000 2.564777 2.786084 2.788760 1.530810 2.159496 2.159102 0.000000 2.798125 3.102713 2.571586 2.171221 2.534443 3.073887 1.102258 0.000000 2.793325 2.563773 3.098326 2.171737 3.074176 2.539537 1.101703 1.724540 0.000000 4.015762 4.275149 4.277257 2.667403 2.910648 2.910073 1.567273 2.158328 2.164143 0.000000 5.315787 5.412887 5.428514 4.128124 4.417324 4.401298 2.751300 2.959238 2.940490 1.575266 0.000000 4.771766 5.197673 5.190746 3.248609 3.132549 3.144608 2.808183 3.488083 3.507201 1.574147 2.596266 0.000000 5.300518 5.261137 5.281793 4.364255 4.793454 4.774440 2.847805 2.799390 2.768543 2.237487 1.096424 3.565976 0.000000 6.195297 6.133486 6.513291 4.967568 5.380694 4.918119 3.742899 4.243494 3.653639 2.522112 1.554370 3.021843 2.151519 0.000000 6.239000 6.533352 6.191720 5.009508 4.985201 5.405431 3.766998 3.689691 4.238724 2.529640 1.552946 3.020888 2.151570 2.613827 0.000000 5.732095 5.938789 6.312591 4.263312 4.389647 3.834653 3.779289 4.621813 4.114584 2.517077 3.017690 1.555216 4.007264 2.581262 3.676757 0.000000 4.338589 4.888495 4.867573 2.833971 2.541430 2.580152 2.951647 3.705420 3.739707 2.242248 3.568800 1.094509 4.439548 4.013653 4.011557 2.149325 0.000000 5.790392 6.361724 5.991419 4.322315 3.904939 4.451737 3.811891 4.127947 4.650089 2.529564 3.017084 1.553988 4.009309 3.671069 2.581035 2.615096 2.149579 0.000000 5.885969 5.644578 6.290238 4.809658 5.424681 4.665584 3.633625 4.248595 3.243582 2.788924 2.156793 3.494732 2.395962 1.096878 3.523578 2.948041 4.322867 4.461546 0.000000 7.161776 7.059327 7.401081 5.986558 6.388494 5.993275 4.673951 5.024981 4.523980 3.487052 2.183993 3.991483 2.495272 1.096332 2.838009 3.506260 5.029469 4.371435 1.750085 0.000000 6.649281 6.709369 7.118815 5.254885 5.506516 4.968927 4.370617 5.058658 4.483806 2.970391 2.612229 2.613426 3.515770 1.539369 3.253212 1.539170 3.514646 3.247266 2.155085 2.166955 0.000000 6.704362 7.153491 6.772249 5.308172 5.046542 5.548237 4.399783 4.512367 5.067528 2.980447 2.609366 2.613946 3.514822 3.246309 1.538984 3.253521 3.515458 1.539272 4.251500 3.587695 3.134072 0.000000 7.198067 7.408765 7.116215 6.020803 6.057477 6.400817 4.692134 4.562755 5.008560 3.493039 2.183489 3.993459 2.493276 2.841562 1.096362 4.382830 5.030074 3.506224 3.785167 2.625432 3.601809 2.166207 0.000000 5.958293 6.336491 5.730043 4.876624 4.759029 5.475329 3.672001 3.290993 4.253878 2.796988 2.156032 3.487888 2.399960 3.524724 1.096937 4.461847 4.313474 2.946026 4.291199 3.785592 4.255860 2.155356 1.750157 0.000000 6.488158 6.776304 7.106250 5.002053 4.970190 4.486698 4.723046 5.553830 5.140789 3.482034 3.989534 2.182733 5.026093 3.506463 4.382163 1.096290 2.484859 2.841727 3.939989 4.297386 2.166665 3.601274 5.044629 5.178115 0.000000 5.328602 5.401768 6.051851 3.974308 4.302609 3.329535 3.671617 4.667131 3.809946 2.780183 3.486113 2.158136 4.308302 2.947063 4.462217 1.096857 2.400318 3.526028 2.899727 3.940129 2.155718 4.256307 5.179248 5.176691 1.750109 0.000000 5.431402 6.142660 5.490923 4.077530 3.449979 4.412524 3.729114 3.836284 4.716975 2.801824 3.490530 2.155942 4.317376 4.461719 2.948147 3.525042 2.397131 1.096790 5.182383 5.173202 4.252538 2.155149 3.939686 2.898922 3.785396 4.292919 0.000000 6.543869 7.154794 6.825034 5.056286 4.550290 5.030217 4.751112 5.149950 5.581702 3.491263 3.986645 2.182386 5.025680 4.371322 3.505755 2.839302 2.488368 1.096361 5.173125 5.026721 3.588487 2.166452 4.296709 3.939033 2.625760 3.786861 1.749993 0.000000 7.268863 7.212668 7.832531 5.937246 6.290835 5.503415 5.127541 5.899852 5.071578 3.872981 3.522224 3.523885 4.283404 2.158177 4.278864 2.157935 4.283389 4.273536 2.379010 2.550780 1.094732 4.187454 4.499815 5.296618 2.549165 2.380997 5.293481 4.486666 0.000000 7.431006 7.586866 7.820976 5.986597 6.083746 5.782028 5.084361 5.642922 5.328926 3.563583 3.013954 3.011564 3.963899 2.164867 3.121258 2.163792 3.955528 3.110315 3.037109 2.404775 1.089410 2.684787 3.301005 4.184179 2.404085 3.037272 4.175542 3.279656 1.738581 0.000000 7.352558 7.891011 7.303968 6.015264 5.611813 6.356988 5.169468 5.111216 5.916537 3.886229 3.520527 3.523221 4.284643 4.272566 2.158249 4.279110 4.282614 2.157831 5.292489 4.485688 4.187273 1.094749 2.548477 2.381513 4.499004 5.297047 2.378909 2.549711 5.212248 3.610311 0.000000 7.462283 7.831796 7.630307 6.016953 5.836807 6.098857 5.099296 5.349984 5.638916 3.568343 3.008021 3.015491 3.957821 3.109146 2.163749 3.120820 3.960895 2.164746 4.174388 3.278978 2.684191 1.089500 2.404206 3.037289 3.299903 4.183794 3.037093 2.404047 3.610105 1.920708 1.738519 0.000000 1.527619 2.157798 2.157991 2.552954 2.772276 2.769758 3.928428 4.226600 4.222018 5.219707 6.646493 5.643960 6.745993 7.446955 7.500729 6.567227 4.956595 6.639412 7.141348 8.466393 7.686997 7.756274 8.512640 7.229199 7.152383 6.090999 6.216820 7.223896 8.254753 8.458725 8.361265 8.499704 0.000000 2.176252 3.074860 2.523481 2.819949 2.593000 3.128113 4.250405 4.456192 4.781771 5.389470 6.868801 5.623060 7.066240 7.768563 7.523794 6.694144 4.841592 6.419514 7.606873 8.794261 7.903916 7.621740 8.576943 7.186941 7.174736 6.352694 5.866733 6.923472 8.554471 8.571251 8.116517 8.416210 1.094009 0.000000 2.176077 2.522272 3.074865 2.820626 3.133280 2.590993 4.248884 4.784701 4.451515 5.388361 6.856730 5.630564 7.050771 7.451104 7.809862 6.341311 4.864112 6.769961 7.078615 8.506893 7.535306 7.965661 8.823326 7.683018 6.846943 5.733125 6.486082 7.252347 7.987345 8.357482 8.653163 8.601504 1.094021 1.764280 0.000000 2.181790 2.503506 2.503091 3.505281 3.777337 3.775892 4.740268 4.905644 4.899886 6.138956 7.490459 6.682577 7.472629 8.316523 8.369497 7.595352 6.034342 7.664946 7.945939 9.304747 8.656662 8.724663 9.350546 8.033333 8.214310 7.084587 7.205667 8.283861 9.202956 9.453887 9.308801 9.493994 1.093116 1.765262 1.765200 0.000000 1.3750713 0.3870547 0.3844816 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= 966 966 966 966 966 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -495.681848764778 -495.888975580313 -0.207126815536 -496.212873415027 -0.323897834713 -496.226113240297 -0.013239825270 -496.228167309227 -0.002054068930 -496.228345971125 -0.000178661898 -496.228349635843 -0.000003664719 -496.228350062184 -0.000000426341 -496.228350081713 -0.000000019528 -496.228350082626 -0.000000000914 -496.228350082734 -0.000000000108 -496.228350083 11 4.932385248269e+02 -2.792571001776e+03 9.809211886407e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1702030557 LenY= 1701082855 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. PT9470.800S Tue May 10 10:04:08 2022 -10.15512 -10.15502 -10.15478 -10.15152 -10.13809 -10.13777 -10.13720 -6.71203 -0.82067 -0.78678 -0.76396 -0.74908 -0.71883 -0.67514 -0.66473 -0.62397 -0.57551 -0.57252 -0.55750 -0.53457 -0.48549 -0.46405 -0.46341 -0.42992 -0.42509 -0.41380 -0.41302 -0.40749 -0.40608 -0.40188 -0.38189 -0.36811 -0.35091 -0.34913 -0.34817 -0.33600 -0.33243 -0.33048 -0.32083 -0.31843 -0.31732 -0.30874 -0.28636 -0.26118 -0.25012 -0.01142 -0.00294 0.01502 0.01768 0.02643 0.02810 0.03565 0.04506 0.04792 0.04900 0.05129 0.06039 0.07167 0.07638 0.08076 0.08935 0.09144 0.09482 0.09639 0.10427 0.10706 0.11162 0.11234 0.11483 0.12341 0.13846 0.14010 0.14048 0.14553 0.14873 0.14949 0.16185 0.16275 0.16964 0.17268 0.17429 0.18247 0.18341 0.18422 0.18823 0.19290 0.19449 0.19946 0.20063 0.20187 0.20937 0.21338 0.21664 0.21768 0.22328 0.22471 0.22973 0.23233 0.23855 0.23887 0.24193 0.24309 0.24686 0.24949 0.25634 0.25773 0.26093 0.26207 0.26783 0.26880 0.27531 0.28064 0.28194 0.28348 0.28521 0.28661 0.28867 0.29130 0.29256 0.29404 0.29952 0.30131 0.30210 0.30939 0.31165 0.31548 0.31879 0.32218 0.32356 0.32450 0.33240 0.33409 0.33559 0.33893 0.34118 0.34447 0.34467 0.35185 0.35223 0.35538 0.35807 0.35960 0.36407 0.36591 0.36649 0.37395 0.37507 0.37894 0.38222 0.38725 0.38981 0.39332 0.39627 0.39882 0.39953 0.40537 0.40598 0.40849 0.41034 0.41606 0.42016 0.42423 0.42853 0.43002 0.43456 0.43680 0.44323 0.44479 0.45050 0.45852 0.46018 0.46507 0.46532 0.46651 0.47661 0.47763 0.48147 0.48470 0.48642 0.48896 0.49224 0.49461 0.50235 0.50377 0.50963 0.51043 0.51810 0.52045 0.52228 0.52376 0.52732 0.53324 0.53658 0.54388 0.54685 0.55212 0.55551 0.55689 0.56790 0.56950 0.57237 0.57334 0.58025 0.58668 0.58851 0.59322 0.59610 0.59797 0.60024 0.60593 0.60849 0.61514 0.61889 0.62315 0.62773 0.63312 0.63553 0.63635 0.63987 0.64347 0.64572 0.64773 0.65155 0.65683 0.65771 0.66385 0.66770 0.66921 0.66999 0.67642 0.67738 0.67869 0.68263 0.68522 0.68779 0.68896 0.69587 0.70136 0.70214 0.70484 0.70697 0.70932 0.71423 0.71947 0.72138 0.72377 0.72702 0.73207 0.73520 0.73741 0.74328 0.74505 0.74944 0.75112 0.75222 0.75848 0.76239 0.76366 0.76505 0.77511 0.78095 0.78438 0.79094 0.79829 0.79918 0.80502 0.81205 0.81517 0.81668 0.81957 0.82377 0.82678 0.84114 0.84209 0.85386 0.85497 0.86835 0.87043 0.87735 0.87957 0.88992 0.89104 0.89526 0.89684 0.90290 0.90632 0.90883 0.91647 0.91858 0.92543 0.93278 0.93901 0.94567 0.95240 0.96528 0.96703 0.97417 0.97695 0.98522 0.99231 0.99524 1.00449 1.01715 1.02219 1.02922 1.03092 1.03305 1.04084 1.04930 1.06399 1.06821 1.07280 1.08045 1.09052 1.09869 1.10538 1.11786 1.12436 1.13015 1.13739 1.15057 1.15986 1.16272 1.18484 1.20377 1.20540 1.21592 1.22680 1.23204 1.23880 1.24246 1.24865 1.25063 1.26021 1.26724 1.27430 1.28220 1.28720 1.28852 1.29504 1.29859 1.30149 1.30511 1.31609 1.31788 1.32928 1.33329 1.33770 1.34408 1.34645 1.35695 1.36223 1.36365 1.36805 1.39200 1.39514 1.39759 1.40069 1.40130 1.40872 1.42040 1.42330 1.43573 1.44618 1.44940 1.45350 1.45619 1.46722 1.46913 1.48012 1.48458 1.48879 1.49180 1.49652 1.50632 1.51739 1.51996 1.52349 1.52576 1.53082 1.53230 1.53569 1.54740 1.55113 1.56582 1.57165 1.57452 1.59054 1.59898 1.60237 1.60993 1.61689 1.61757 1.62143 1.62859 1.63103 1.63579 1.65018 1.65345 1.66712 1.67008 1.67457 1.68174 1.68832 1.69257 1.70279 1.70558 1.70729 1.71184 1.72060 1.72082 1.73233 1.73914 1.74100 1.74151 1.74577 1.75235 1.76886 1.77315 1.79270 1.80879 1.81633 1.81754 1.82502 1.83618 1.83849 1.85311 1.87357 1.88268 1.89875 1.90079 1.90584 1.93080 1.93625 1.94034 1.94998 1.95573 1.96505 1.97502 1.98994 2.01190 2.04067 2.04283 2.04552 2.05109 2.05734 2.08180 2.10155 2.10481 2.11402 2.12557 2.15581 2.15827 2.17757 2.18881 2.20578 2.21822 2.22441 2.23418 2.24148 2.24333 2.26561 2.27645 2.27779 2.28703 2.30248 2.32506 2.33074 2.34406 2.34872 2.38676 2.38955 2.39814 2.41413 2.44362 2.44638 2.46492 2.46879 2.48784 2.49921 2.53516 2.55596 2.57329 2.57861 2.58941 2.59709 2.59789 2.61875 2.62698 2.66141 2.68773 2.69635 2.70500 2.70916 2.71581 2.73802 2.75016 2.75857 2.76793 2.77330 2.79511 2.79696 2.81079 2.81458 2.84477 2.84949 2.85734 2.85944 2.86681 2.87342 2.87559 2.88709 2.89056 2.90935 2.91945 2.92887 2.93052 2.95971 2.97359 2.97773 2.98623 2.99287 2.99975 3.00031 3.00260 3.00793 3.01165 3.02337 3.02929 3.04008 3.05039 3.05410 3.06117 3.06867 3.07467 3.08601 3.09750 3.10086 3.10184 3.12707 3.12914 3.13111 3.14470 3.14906 3.15657 3.17090 3.18535 3.18804 3.19771 3.20389 3.21814 3.22861 3.24183 3.25390 3.25563 3.25914 3.26113 3.26938 3.27182 3.27715 3.27800 3.28873 3.29197 3.30257 3.31037 3.32875 3.33030 3.33268 3.34080 3.34949 3.35219 3.35554 3.36617 3.36964 3.37162 3.37456 3.39024 3.39264 3.39815 3.40768 3.41712 3.42660 3.43137 3.44727 3.46270 3.46956 3.48519 3.48703 3.49339 3.49881 3.50063 3.51128 3.51918 3.53064 3.53346 3.54892 3.55656 3.56331 3.57041 3.58232 3.60097 3.60858 3.61201 3.61450 3.62739 3.62827 3.63072 3.64464 3.65350 3.65647 3.66677 3.68028 3.68125 3.68755 3.69464 3.69932 3.72156 3.72223 3.73252 3.73927 3.74416 3.76243 3.76491 3.76675 3.77700 3.78215 3.79086 3.79512 3.80613 3.81580 3.82306 3.83224 3.83958 3.84216 3.84760 3.85367 3.86768 3.86874 3.87936 3.88592 3.91129 3.91316 3.91755 3.92578 3.93593 3.95301 3.95427 3.97669 3.98399 3.98780 4.00205 4.00566 4.02016 4.03787 4.04179 4.04846 4.06840 4.06930 4.07682 4.07902 4.08263 4.08892 4.09060 4.10002 4.10073 4.12288 4.12407 4.13088 4.14066 4.15024 4.15295 4.15486 4.16289 4.18290 4.18530 4.19338 4.21244 4.21467 4.22227 4.22753 4.23135 4.24190 4.24196 4.25095 4.26536 4.27167 4.27209 4.27430 4.28049 4.28319 4.29237 4.30764 4.31171 4.32069 4.32385 4.32962 4.33213 4.33943 4.34288 4.35057 4.35329 4.36688 4.37324 4.38119 4.38701 4.39393 4.39884 4.40661 4.41648 4.43627 4.44081 4.44793 4.45871 4.46530 4.48144 4.48747 4.49651 4.50115 4.51279 4.51418 4.52403 4.53416 4.54348 4.57036 4.58249 4.58384 4.60174 4.60312 4.61031 4.61264 4.61689 4.63000 4.63168 4.63556 4.64370 4.64881 4.65743 4.66396 4.67140 4.67807 4.69258 4.69606 4.70730 4.71168 4.71871 4.73220 4.74646 4.75836 4.76611 4.77001 4.79063 4.79670 4.80783 4.82035 4.84168 4.85337 4.86058 4.87762 4.88403 4.89138 4.90295 4.90812 4.91707 4.93708 4.94462 4.95815 4.96466 4.96821 4.98004 4.98840 5.00220 5.01317 5.01941 5.03159 5.03639 5.03833 5.06446 5.07027 5.07304 5.09202 5.09586 5.11019 5.11717 5.13996 5.18023 5.18170 5.19204 5.19408 5.19917 5.20258 5.23071 5.23461 5.23829 5.24386 5.27476 5.27745 5.30188 5.32486 5.34552 5.35076 5.36623 5.37468 5.40461 5.41039 5.41719 5.42185 5.42675 5.44969 5.45320 5.45878 5.46061 5.49729 5.52017 5.53967 5.54848 5.56135 5.56722 5.56873 5.58074 5.59102 5.59520 5.60443 5.61278 5.62449 5.62626 5.63688 5.63989 5.64711 5.65412 5.67432 5.67947 5.69661 5.69795 5.71822 5.72248 5.73301 5.74028 5.75738 5.76354 5.78615 5.81320 5.82203 5.83355 5.85645 5.87127 5.88281 5.91949 5.93459 5.96312 5.96802 5.97687 6.03510 15.67506 23.46709 23.48769 23.56641 23.62196 23.66253 23.67228 23.68478 23.70088 23.76551 23.77491 23.82012 23.86398 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 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 H 0.017606 0.139645 0.139042 0.084551 0.047499 0.046077 -0.366182 0.142276 0.133651 -0.117440 0.650197 0.591094 -0.143655 -0.567817 -0.558036 -0.566196 -0.130138 -0.562252 0.176112 0.184957 -0.262513 -0.258735 0.184239 0.175932 0.179101 0.180177 0.176015 0.176750 0.168143 0.085597 0.170362 0.083249 -0.907848 0.160888 0.160353 0.187298 -0.00000 -0.0440 -0.0926 -0.0596 0.1185 -86.7834 -86.3459 -85.6839 -0.6188 -0.0037 -1.6082 -0.5124 -0.0749 0.5872 -0.6188 -0.0037 -1.6082 758.1676 133.9476 -5.1552 252.8002 44.5438 -1.7107 252.3981 45.0513 -1.2483 1.8368 -7483.8954 -1235.4561 -713.2349 -878.7377 -122.8942 -891.8179 -51.7812 -113.1954 -51.4721 -1462.4371 -1375.0519 -322.9485 -20.0177 -40.6314 -300.6813 GINC-G4NODER17 ROOT 10-May-2022 0 Title Card Required 0 1 Version=ES64L-G16RevB.01 HF=-496.2283501 RMSD=7.025e-09 Dipole=-0.017296,-0.0364121,-0.023452 Quadrupole=-0.3809261,-0.0556591,0.4365852,-0.4600608,-0.0027389,-1.1956526 PG=C01 [X(C12H23B1)] 0 0.867624 0.635256 0.037187 0 1.344003 -0.329867 0.244311 0 1.010823 0.82045 -1.033578 0 -0.629834 0.526705 0.32981 0 -1.105125 1.492694 0.124027 0 -0.772301 0.348482 1.402028 0 -1.338786 -0.571004 -0.467561 0 -1.187697 -0.410559 -1.547562 0 -0.850398 -1.542651 -0.291125 0 -2.877163 -0.784621 -0.257538 0 -3.677919 -1.915197 -1.007238 0 -3.820864 0.039673 0.695303 0 -3.043535 -2.50206 -1.681993 0 -4.227347 -2.889192 0.072359 0 -4.769753 -1.232371 -1.87516 0 -4.362691 -0.947595 1.767881 0 -3.299142 0.840573 1.228515 0 -4.918276 0.707492 -0.179101 0 -3.371717 -3.420919 0.5063 0 -4.847985 -3.657623 -0.403316 0 -5.018983 -2.224495 1.213037 0 -5.676941 -0.242125 -1.123565 0 -5.388034 -1.995426 -2.362485 0 -4.262531 -0.694716 -2.685668 0 -5.072196 -0.427102 2.421748 0 -3.521171 -1.237679 2.40881 0 -4.433935 1.485041 -0.782242 0 -5.635064 1.230614 0.464767 0 -5.136686 -2.944975 2.028815 0 -6.029977 -1.999167 0.875497 0 -6.231946 0.354952 -1.854279 0 -6.432434 -0.791294 -0.562624 0 1.561478 1.731627 0.84351 0 1.125859 2.712637 0.63206 0 1.462802 1.55305 1.918338 0 2.628758 1.786834 0.613799