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) 170.9388 0 1 AuxInfo=1/0/N:4,1,21,22,14,16,15,18,7,33,11,12,10,36/E:(3,4)(5,6,7,8)(11,12)/rA:37nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHOH/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;/rC:.8641,.6421,.0456;1.3528,-.3125,.2653;1.0205,.8396,-1.0198;-.6331,.5378,.3392;-1.1122,1.5006,.1293;-.7812,.3572,1.41;-1.3354,-.5625,-.4608;-1.1805,-.4016,-1.5399;-.8447,-1.5322,-.2818;-2.8738,-.7787,-.2544;-3.6699,-1.9106,-1.0064;-3.8209,.0426,.6975;-3.0328,-2.4952,-1.6804;-4.2187,-2.8868,.0716;-4.7619,-1.2298,-1.8758;-4.3615,-.947,1.7686;-3.3026,.8448,1.2323;-4.9188,.7081,-.1782;-3.3625,-3.4171,.5062;-4.8368,-3.6561,-.4059;-5.0136,-2.2252,1.2118;-5.6731,-.2426,-1.125;-5.3772,-1.9941,-2.3648;-4.2546,-.6902,-2.6849;-5.0732,-.429,2.4219;-3.52,-1.2355,2.4104;-4.4357,1.4877,-.7798;-5.6382,1.2285,.465;-5.1303,-2.9466,2.0269;-6.0247,-2.0023,.8733;-6.2282,.3538,-1.8562;-6.4283,-.7942,-.5661;1.5467,1.7331,.8475;1.0843,2.7046,.6252;1.4188,1.5418,1.9218;2.9389,1.749,.5028;3.3699,2.4438,1.0128; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/2354927.1.iqtc09bis.q/Gau-30648.inp" -scrdir="/scratch/2354927.1.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 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 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 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 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 (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= 912 RedAO= T EigKep= 1.52D-06 NBF= 912 NBsUse= 910 1.00D-06 EigRej= 8.76D-07 NBFU= 910 (5D, 7F) 2 3 5 6 8 9 13 17 19 20 23 24 25 26 27 28 29 30 31 32 34 35 37 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 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 37 37 37 1.00e+00 60 F Grimme-D3 -0.0364575604 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 0 170.9388 AuxInfo=1/0/N:4,1,21,22,14,16,15,18,7,33,11,12,10,36/E:(3,4)(5,6,7,8)(11,12)/rA:37nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHOH/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;/rC:.8641,.6421,.0456;1.3528,-.3125,.2653;1.0205,.8396,-1.0198;-.6331,.5378,.3392;-1.1123,1.5006,.1293;-.7812,.3572,1.4099;-1.3354,-.5625,-.4609;-1.1805,-.4016,-1.5399;-.8447,-1.5322,-.2818;-2.8738,-.7787,-.2544;-3.6699,-1.9106,-1.0064;-3.8209,.0426,.6974;-3.0328,-2.4952,-1.6804;-4.2187,-2.8868,.0716;-4.7619,-1.2298,-1.8757;-4.3615,-.947,1.7686;-3.3026,.8448,1.2323;-4.9188,.7082,-.1782;-3.3625,-3.4171,.5062;-4.8368,-3.6561,-.4059;-5.0136,-2.2252,1.2118;-5.6731,-.2426,-1.125;-5.3772,-1.9941,-2.3648;-4.2546,-.6902,-2.6849;-5.0732,-.429,2.4219;-3.52,-1.2355,2.4104;-4.4357,1.4877,-.7798;-5.6382,1.2285,.465;-5.1303,-2.9466,2.0268;-6.0247,-2.0023,.8733;-6.2282,.3538,-1.8562;-6.4283,-.7942,-.566;1.5467,1.7331,.8475;1.0843,2.7046,.6252;1.4188,1.5418,1.9218;2.9389,1.749,.5027;3.3699,2.4438,1.0128; 0.000000 1.094742 0.000000 1.094765 1.757695 0.000000 1.529326 2.161574 2.161634 0.000000 2.156381 3.063064 2.511175 1.095725 0.000000 2.156288 2.512442 3.063082 1.095875 1.748448 0.000000 2.558387 2.795728 2.797982 1.531016 2.157436 2.157066 0.000000 2.789905 3.111989 2.579877 2.171004 2.531648 3.071939 1.101901 0.000000 2.784742 2.572149 3.106322 2.171459 3.072175 2.536875 1.101372 1.724446 0.000000 4.010080 4.283879 4.286096 2.665757 2.906124 2.905098 1.567203 2.159128 2.164637 0.000000 5.308485 5.422037 5.437263 4.126394 4.412175 4.396154 2.750423 2.959490 2.941071 1.574888 0.000000 4.768013 5.203878 5.198448 3.245861 3.128167 3.137974 2.808189 3.489247 3.506686 1.574082 2.596299 0.000000 5.292189 5.270965 5.290235 4.363039 4.788478 4.770316 2.846677 2.798858 2.769664 2.237152 1.096349 3.565908 0.000000 6.187826 6.140540 6.521290 4.965494 5.376148 4.912402 3.741596 4.243083 3.652918 2.521753 1.554449 3.021878 2.151552 0.000000 6.232765 6.543326 6.200921 5.007710 4.979450 5.400049 3.766728 3.691196 4.239873 2.529237 1.552987 3.020877 2.151591 2.614026 0.000000 5.727202 5.942658 6.319267 4.260081 4.385839 3.827311 3.778298 4.621897 4.112671 2.516753 3.017786 1.555294 4.007178 2.581288 3.677145 0.000000 4.337132 4.893556 4.874553 2.831570 2.538564 2.574276 2.952493 3.706982 3.739451 2.242749 3.569095 1.094616 4.439790 4.013908 4.011637 2.149273 0.000000 5.787656 6.369614 6.000139 4.320199 3.900341 4.445879 3.812591 4.130489 4.650633 2.529587 3.017188 1.554046 4.009386 3.671052 2.581053 2.615379 2.149524 0.000000 5.878265 5.650731 6.297591 4.808205 5.421224 4.661085 3.632242 4.247439 3.242420 2.788999 2.156845 3.495225 2.395758 1.096851 3.523682 2.948376 4.323718 4.461879 0.000000 7.153977 7.066941 7.409274 5.984586 6.383622 5.987687 4.672642 5.024582 4.523668 3.486530 2.183877 3.991258 2.495345 1.096286 2.837857 3.506192 5.029468 4.370985 1.750002 0.000000 6.642937 6.714509 7.126249 5.252021 5.502145 4.961988 4.369364 5.058600 4.482234 2.969964 2.612407 2.613423 3.515821 1.539363 3.253786 1.539143 3.514624 3.247398 2.155109 2.166931 0.000000 6.699876 7.162502 6.781385 5.306086 5.041186 5.542295 4.399946 4.514524 5.068282 2.980181 2.609403 2.614046 3.514810 3.246394 1.538957 3.254131 3.515495 1.539268 4.251703 3.587275 3.134675 0.000000 7.191169 7.418736 7.125262 6.018975 6.051667 6.395343 4.691529 4.563801 5.009529 3.492502 2.183349 3.993406 2.493130 2.841652 1.096314 4.383222 5.030109 3.506185 3.784995 2.625206 3.602428 2.166166 0.000000 5.952476 6.347427 5.739344 4.875305 4.753276 5.470812 3.672164 3.293101 4.255760 2.796741 2.156096 3.487885 2.400026 3.524906 1.096912 4.462162 4.313571 2.946195 4.291282 3.785486 4.256351 2.155391 1.750079 0.000000 6.484287 6.779228 7.112551 4.998651 4.966742 4.479271 4.722259 5.554260 5.138814 3.481752 3.989697 2.182756 5.026084 3.506495 4.382717 1.096281 2.484488 2.842086 3.940266 4.297318 2.166680 3.602119 5.045256 5.178610 0.000000 5.323385 5.403466 6.057139 3.970947 4.299655 3.322502 3.670089 4.666177 3.806973 2.779816 3.486005 2.158314 4.307930 2.947009 4.462401 1.096881 2.400566 3.526356 2.900020 3.940105 2.155619 4.256807 5.179420 5.176755 1.750160 0.000000 5.429977 6.151444 5.499855 4.076078 3.445610 4.407838 3.730605 3.839752 4.718373 2.802183 3.490825 2.156015 4.317696 4.461884 2.948203 3.525274 2.397074 1.096802 5.182907 5.172947 4.252736 2.155036 3.939678 2.899166 3.785618 4.293194 0.000000 6.542147 7.161606 6.833331 5.054065 4.546521 5.024230 4.751785 5.152475 5.581821 3.491208 3.986619 2.182382 5.025637 4.371054 3.505759 2.839421 2.488178 1.096353 5.173243 5.025989 3.588328 2.166498 4.296657 3.939254 2.626004 3.787149 1.750043 0.000000 7.262049 7.216079 7.839027 5.934112 6.286741 5.496433 5.125818 5.899099 5.069191 3.872436 3.522298 3.523828 4.283319 2.158148 4.279436 2.157813 4.283276 4.273674 2.378829 2.551001 1.094710 4.188122 4.500519 5.297071 2.549119 2.380735 5.293644 4.486552 0.000000 7.425229 7.592942 7.829162 5.983857 6.079150 5.774966 5.083591 5.643745 5.328021 3.563307 3.014415 3.011523 3.964320 2.164929 3.122276 2.163690 3.955331 3.110461 3.037089 2.404691 1.089385 2.685712 3.302177 4.185148 2.403972 3.037123 4.175794 3.279358 1.738552 0.000000 7.348509 7.900395 7.312966 6.013196 5.606266 6.351212 5.169748 5.113679 5.917547 3.885886 3.520540 3.523171 4.284633 4.272695 2.158222 4.279678 4.282414 2.157701 5.292667 4.485368 4.187942 1.094726 2.548583 2.381486 4.499879 5.297495 2.378495 2.549788 5.213048 3.611401 0.000000 7.457633 7.840194 7.639387 6.014795 5.831806 6.092660 5.099281 5.351795 5.639311 3.568164 3.008134 3.015800 3.957850 3.109345 2.163767 3.121794 3.961111 2.164713 4.174716 3.278565 2.685128 1.089477 2.404163 3.037297 3.301164 4.184712 3.036932 2.403936 3.611203 1.921953 1.738488 0.000000 1.516334 2.135652 2.135889 2.537482 2.764068 2.761959 3.910003 4.206483 4.201928 5.202352 6.627687 5.629560 6.726089 7.428721 7.482870 6.552723 4.944996 6.626173 7.123328 8.447738 7.670600 7.740827 8.494170 7.211508 7.139798 6.076768 6.204707 7.212759 8.238508 8.442780 8.346373 8.484479 0.000000 2.153629 3.050306 2.487585 2.779610 2.553499 3.099338 4.208117 4.411966 4.742752 5.345430 6.823778 5.581445 7.021640 7.726074 7.477420 6.655672 4.803358 6.377222 7.567262 8.751076 7.863250 7.577069 8.530416 7.140398 7.138778 6.317513 5.824594 6.884498 8.515970 8.529614 8.071947 8.372561 1.098647 0.000000 2.153473 2.487323 3.050392 2.779041 3.101805 2.550520 4.206051 4.745194 4.407807 5.342975 6.810883 5.585837 7.006402 7.403900 7.765584 6.295190 4.822124 6.728369 7.032500 8.459879 7.487981 7.922297 8.778543 7.641439 6.802960 5.687204 6.448071 7.212605 7.940256 8.310611 8.611711 8.557078 1.098685 1.773459 0.000000 2.395567 2.611836 2.612488 3.775293 4.075876 4.074140 4.953849 5.076090 5.069203 6.383543 7.703597 6.974559 7.644560 8.538582 8.592547 7.884526 6.348670 7.955544 8.148371 9.513254 8.918404 8.987900 9.559790 8.237530 8.521738 7.366379 7.489874 8.592920 9.459534 9.723952 9.567981 9.764932 1.434291 2.089876 2.089812 0.000000 3.234329 3.496433 3.496394 4.484545 4.664789 4.662962 5.774925 5.943022 5.936990 7.139670 8.520394 7.587735 8.523018 9.321442 9.379006 8.476062 6.864951 8.551890 8.940545 10.323421 9.598039 9.672849 10.373767 9.034880 9.029117 7.934873 8.065747 9.106215 10.116271 10.394563 10.233454 10.439490 1.963810 2.332865 2.333837 0.963771 0.000000 1.3729158 0.2654395 0.2642871 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= 1010 1009 1009 1010 1010 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -570.933882175900 -571.132482191321 -0.198600015422 -571.464052890127 -0.331570698806 -571.477988089773 -0.013935199646 -571.480490432150 -0.002502342378 -571.480692335778 -0.000201903628 -571.480705242828 -0.000012907050 -571.480706158590 -0.000000915762 -571.480706200201 -0.000000041612 -571.480706205439 -0.000000005237 -571.480706205670 -0.000000000231 -571.480706205608 0.000000000062 -571.480706206 12 5.681811265478e+02 -3.147748649935e+03 1.097437516936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1701846756 LenY= 1700807376 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. PT11077.500S Fri Mar 18 10:59:42 2022 -10.16019 -10.15971 -10.15718 -10.15563 -10.15537 -10.14013 -10.13898 -10.13784 -6.71311 -1.01519 -0.82143 -0.78911 -0.76462 -0.74985 -0.71665 -0.67528 -0.66543 -0.62088 -0.58004 -0.57319 -0.55959 -0.53540 -0.50621 -0.48625 -0.47834 -0.46505 -0.43379 -0.42588 -0.42118 -0.41946 -0.41347 -0.40262 -0.39439 -0.38234 -0.36497 -0.36484 -0.35402 -0.34916 -0.33861 -0.33117 -0.32947 -0.32332 -0.32145 -0.31893 -0.31362 -0.28705 -0.27617 -0.26259 -0.25129 -0.01245 -0.00395 0.00417 0.01658 0.01854 0.02518 0.03421 0.03902 0.04095 0.04781 0.04831 0.05787 0.06007 0.06657 0.07461 0.08431 0.08653 0.09140 0.09402 0.09509 0.09735 0.10692 0.10997 0.11156 0.11392 0.12409 0.13042 0.13384 0.13982 0.14293 0.14602 0.14920 0.15843 0.16030 0.16197 0.16721 0.17135 0.17598 0.17665 0.18123 0.18380 0.18838 0.19164 0.19480 0.19939 0.20018 0.20481 0.20837 0.20964 0.21697 0.21939 0.22032 0.22452 0.22790 0.22868 0.23170 0.23494 0.23934 0.24039 0.24312 0.24756 0.24944 0.25002 0.25560 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3.49949 3.50089 3.50355 3.51371 3.52178 3.52969 3.53491 3.54098 3.54465 3.56301 3.56660 3.59868 3.60400 3.60527 3.60928 3.61509 3.62789 3.63496 3.63551 3.64680 3.65024 3.65480 3.66905 3.67025 3.67652 3.67790 3.69639 3.70092 3.70380 3.71207 3.72807 3.72937 3.73721 3.74767 3.75919 3.76562 3.77555 3.77670 3.79541 3.80084 3.80732 3.80914 3.80984 3.81285 3.82320 3.83679 3.84301 3.84966 3.85279 3.86268 3.86892 3.87456 3.88989 3.89792 3.90260 3.91450 3.92703 3.93355 3.94581 3.95902 3.96882 3.97641 3.97834 3.98480 4.00173 4.00952 4.01538 4.02531 4.03753 4.05458 4.05949 4.06634 4.07342 4.07623 4.08023 4.08371 4.08999 4.09426 4.09731 4.11594 4.11959 4.12331 4.14168 4.15064 4.15353 4.15863 4.16109 4.18085 4.19282 4.19637 4.20876 4.21192 4.21753 4.21962 4.22485 4.23568 4.23820 4.24920 4.25236 4.26833 4.26891 4.27613 4.28324 4.29356 4.29778 4.30458 4.30840 4.32056 4.32328 4.32677 4.32993 4.33686 4.34858 4.35274 4.35441 4.36105 4.36805 4.37501 4.38592 4.39102 4.39665 4.40737 4.41406 4.42584 4.44831 4.44908 4.46325 4.46736 4.47370 4.48501 4.48894 4.49534 4.50766 4.51586 4.52317 4.53527 4.53724 4.54359 4.58089 4.58797 4.59249 4.59691 4.60133 4.60354 4.61262 4.61804 4.62581 4.63441 4.63746 4.64567 4.64939 4.65072 4.65214 4.65867 4.67424 4.68006 4.68617 4.70649 4.71156 4.71441 4.72823 4.74912 4.75520 4.76121 4.76617 4.77544 4.79286 4.79431 4.80330 4.82485 4.83420 4.85616 4.86054 4.87355 4.89654 4.89876 4.91092 4.91129 4.92427 4.94863 4.95229 4.95414 4.97013 4.97589 4.98060 4.98342 5.00246 5.01271 5.02000 5.02366 5.03158 5.04531 5.06052 5.06659 5.08319 5.09182 5.10904 5.11500 5.12647 5.13299 5.14312 5.17857 5.18400 5.18626 5.19330 5.19474 5.19886 5.20276 5.21193 5.23774 5.26203 5.27607 5.28562 5.30528 5.32481 5.32781 5.34164 5.36996 5.40278 5.41579 5.41886 5.43234 5.43591 5.45200 5.45803 5.46130 5.49301 5.49688 5.49815 5.52473 5.55387 5.55857 5.56966 5.57273 5.57781 5.58366 5.59090 5.59513 5.60704 5.62416 5.63928 5.64196 5.64457 5.64674 5.65757 5.67354 5.67425 5.69545 5.69644 5.70401 5.71826 5.73713 5.74550 5.76267 5.76652 5.80390 5.82057 5.82897 5.85285 5.85472 5.86835 5.87333 5.91079 5.93218 5.96277 5.96755 5.97623 5.98788 6.03442 6.15417 6.55421 6.71167 6.74195 6.83394 6.91683 7.27554 7.43823 7.70444 15.67542 23.44251 23.46903 23.49509 23.59513 23.62534 23.67223 23.67436 23.69035 23.70079 23.76650 23.82084 23.86394 44.37211 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 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 H 0.070768 0.074609 0.075016 0.106755 0.076643 0.075170 -0.422522 0.150241 0.139346 -0.136874 0.654664 0.601162 -0.141680 -0.568178 -0.557877 -0.565694 -0.136392 -0.562421 0.177423 0.184532 -0.262065 -0.258399 0.184267 0.176812 0.178283 0.181288 0.176982 0.175814 0.169081 0.086329 0.171280 0.083759 -0.388026 0.158209 0.157564 -0.423653 0.137785 -0.00000 -1.0333 0.8402 1.0311 1.6843 -94.8128 -86.6567 -89.1074 2.1321 3.4468 1.8779 -4.6205 3.5356 1.0848 2.1321 3.4468 1.8779 699.6375 119.8641 -12.2456 250.9812 43.6650 5.9762 240.6449 39.4494 5.3380 12.7529 -7765.7911 -1294.2639 -723.9250 -918.2386 -108.0450 -922.4160 -41.0002 -131.1309 -61.3522 -1472.5126 -1408.1804 -331.3099 12.0041 -17.0604 -314.6350 GINC-G1NODER28 G1FRANK 18-Mar-2022 0 Title Card Required 0 1 Version=ES64L-G16RevB.01 HF=-571.4807062 RMSD=3.463e-09 Dipole=-0.4065357,0.3305728,0.4056732 Quadrupole=-3.4352023,2.6286479,0.8065544,1.5851865,2.5626391,1.3961497 PG=C01 [X(C12H23B1O1)] 0 0.864104 0.642123 0.045576 0 1.352793 -0.31252 0.265349 0 1.020518 0.839638 -1.019803 0 -0.633132 0.537799 0.33924 0 -1.112255 1.500595 0.129291 0 -0.781157 0.357194 1.409947 0 -1.33537 -0.562529 -0.460853 0 -1.180517 -0.401621 -1.539887 0 -0.844712 -1.532174 -0.281793 0 -2.873803 -0.778718 -0.254424 0 -3.669903 -1.910562 -1.006373 0 -3.820939 0.042631 0.697445 0 -3.032778 -2.495183 -1.68037 0 -4.2187 -2.886846 0.07159 0 -4.761902 -1.229757 -1.875747 0 -4.361477 -0.94703 1.76858 0 -3.302588 0.844767 1.232305 0 -4.918848 0.708154 -0.178189 0 -3.362526 -3.417119 0.50617 0 -4.836829 -3.656127 -0.405867 0 -5.013566 -2.225203 1.211789 0 -5.673123 -0.242623 -1.124993 0 -5.37717 -1.994083 -2.364782 0 -4.254635 -0.69016 -2.684901 0 -5.073212 -0.428955 2.421928 0 -3.520031 -1.235525 2.410364 0 -4.435749 1.487674 -0.779803 0 -5.638193 1.228534 0.465036 0 -5.130295 -2.946624 2.026845 0 -6.024736 -2.002274 0.873267 0 -6.228196 0.353759 -1.856189 0 -6.428299 -0.794213 -0.566049 0 1.546724 1.73308 0.847519 0 1.084307 2.704561 0.625212 0 1.418809 1.541791 1.921835 0 2.93887 1.748957 0.502747 0 3.36992 2.443837 1.012838