Gaussian 16 31-Oct-2023 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 RB3LYP Gen SP #pb3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 200.9449 0 1 AuxInfo=1/0/N:4,1,21,22,14,16,15,18,7,33,11,12,10,36,37,38/E:(3,4)(5,6,7,8)(11,12)(15,16)/CRV:15.1,16.1/rA:38nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHNO1O1/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;s36;/rC:.8417,.7018,.0763;1.3423,-.2462,.2957;.9964,.9149,-.9838;-.6544,.5796,.3726;-1.1423,1.5379,.1652;-.8,.3902,1.4413;-1.3325,-.5266,-.4393;-1.1725,-.3569,-1.5157;-.8319,-1.4903,-.2589;-2.8715,-.7604,-.244;-3.6455,-1.8994,-1.0056;-3.834,.0469,.7029;-2.9961,-2.4738,-1.6765;-4.1895,-2.886,.066;-4.7401,-1.2299,-1.8807;-4.3675,-.9537,1.768;-3.3311,.8549,1.244;-4.9361,.6995,-.1777;-3.33,-3.4076,.5045;-4.7947,-3.6607,-.4186;-5,-2.2378,1.2028;-5.6702,-.2587,-1.1327;-5.3408,-2.001,-2.3768;-4.2345,-.6805,-2.6842;-5.0893,-.4465,2.4186;-3.5263,-1.2337,2.414;-4.4608,1.4883,-.7733;-5.6666,1.2067,.4632;-5.1132,-2.9631,2.0147;-6.0115,-2.026,.8583;-6.2285,.3325,-1.8655;-6.4213,-.8228,-.581;1.4835,1.8097,.9041;1.0633,2.7851,.6609;1.4163,1.6225,1.9725;2.9562,1.9121,.5878;3.7563,1.59,1.4563;3.2608,2.2945,-.5343; g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/2883701.1.iqtc04.q/Gau-11558.inp" -scrdir="/scratch/2883701.1.iqtc04.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 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 14 16 16 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 14.0030740 15.9949146 15.9949146 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 2 0 0 -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_iqtc04/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= 972 RedAO= T EigKep= 1.45D-06 NBF= 972 NBsUse= 970 1.00D-06 EigRej= 8.71D-07 NBFU= 970 (5D, 7F) 2 3 5 6 8 9 13 17 19 20 23 24 25 26 27 28 29 30 31 32 34 35 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 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.00 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.00 8.4660076805e-01 1.0000000000e+00 S 1 1.00 3.3647133771e-01 1.0000000000e+00 S 1 1.00 1.3647653675e-01 1.0000000000e+00 S 1 1.00 6.8441605847e-02 1.0000000000e+00 P 4 1.00 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.00 4.1642204972e-01 4.5843153697e-01 P 1 1.00 1.4260826011e-01 2.4428771672e-01 D 1 1.00 1.6540000000e+00 1.0000000000e+00 D 1 1.00 4.6900000000e-01 1.0000000000e+00 D 1 1.00 1.2829642058e-01 1.0000000000e+00 F 1 1.00 1.0930000000e+00 1.0000000000e+00 37 38 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 38 38 38 1.00e+00 60 F Grimme-D3 -0.0386685454 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 0 200.9449 AuxInfo=1/0/N:4,1,21,22,14,16,15,18,7,33,11,12,10,36,37,38/E:(3,4)(5,6,7,8)(11,12)(15,16)/CRV:15.1,16.1/rA:38nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHNO1O1/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;s36;/rC:.8417,.7018,.0763;1.3423,-.2462,.2957;.9964,.9149,-.9838;-.6544,.5796,.3726;-1.1423,1.5379,.1652;-.8,.3902,1.4413;-1.3326,-.5266,-.4393;-1.1725,-.3569,-1.5157;-.8319,-1.4903,-.2589;-2.8715,-.7604,-.244;-3.6455,-1.8994,-1.0056;-3.834,.047,.7029;-2.9961,-2.4738,-1.6766;-4.1895,-2.886,.066;-4.7401,-1.2299,-1.8807;-4.3675,-.9537,1.768;-3.3311,.8549,1.244;-4.9361,.6995,-.1776;-3.33,-3.4076,.5045;-4.7947,-3.6607,-.4186;-5.0001,-2.2378,1.2028;-5.6702,-.2587,-1.1327;-5.3408,-2.001,-2.3768;-4.2345,-.6805,-2.6842;-5.0893,-.4465,2.4186;-3.5263,-1.2337,2.414;-4.4608,1.4883,-.7733;-5.6666,1.2067,.4632;-5.1132,-2.9631,2.0147;-6.0115,-2.026,.8583;-6.2285,.3325,-1.8655;-6.4213,-.8228,-.581;1.4835,1.8097,.9041;1.0633,2.7851,.6609;1.4163,1.6225,1.9725;2.9562,1.9121,.5878;3.7563,1.59,1.4563;3.2608,2.2945,-.5343; 0.000000 1.094272 0.000000 1.092256 1.761999 0.000000 1.530032 2.162084 2.162661 0.000000 2.154775 3.061545 2.506412 1.095160 0.000000 2.157692 2.511385 3.063233 1.095150 1.750103 0.000000 2.549941 2.788139 2.792538 1.530572 2.159557 2.158926 0.000000 2.777081 3.101208 2.569887 2.170468 2.533072 3.072625 1.101401 0.000000 2.778269 2.565679 3.106943 2.171339 3.073455 2.535389 1.100874 1.726331 0.000000 4.003518 4.279196 4.279493 2.662901 2.905090 2.907774 1.568771 2.160244 2.166271 0.000000 5.298263 5.413373 5.428407 4.122047 4.410398 4.396204 2.748622 2.958939 2.939575 1.573688 0.000000 4.762734 5.200578 5.189483 3.240792 3.123673 3.141389 2.809059 3.488405 3.507243 1.573171 2.596676 0.000000 5.280633 5.260550 5.282266 4.359485 4.787648 4.769313 2.844197 2.798632 2.767768 2.236820 1.096275 3.566206 0.000000 6.179393 6.133669 6.514702 4.959916 5.372668 4.910559 3.739492 4.242643 3.650547 2.520160 1.554800 3.022265 2.151865 0.000000 6.222360 6.534534 6.189651 5.004439 4.979002 5.402332 3.766126 3.690975 4.239353 2.528078 1.553160 3.020980 2.151853 2.614446 0.000000 5.721731 5.938866 6.311492 4.252679 4.379380 3.826193 3.776957 4.620285 4.110531 2.514665 3.018026 1.555774 4.007051 2.581155 3.678094 0.000000 4.335771 4.894100 4.867575 2.828389 2.533972 2.580935 2.955689 3.707273 3.742263 2.243774 3.570113 1.094776 4.440922 4.014832 4.011916 2.149400 0.000000 5.783340 6.366818 5.990846 4.318546 3.900413 4.452393 3.815379 4.131709 4.652521 2.529490 3.017508 1.554242 4.009953 3.670459 2.580958 2.615711 2.149687 0.000000 5.871382 5.645198 6.294097 4.803474 5.418337 4.658491 3.630461 4.247638 3.240188 2.788870 2.157396 3.496714 2.395946 1.096849 3.524185 2.948601 4.326146 4.462353 0.000000 7.144653 7.059237 7.402192 5.979016 6.380180 5.985624 4.670095 5.023886 4.521074 3.484443 2.183452 3.990962 2.495284 1.096110 2.837167 3.506011 5.029692 4.369156 1.749812 0.000000 6.635973 6.709314 7.118797 5.245137 5.496769 4.960217 4.367484 5.057464 4.479776 2.967575 2.612665 2.613336 3.515971 1.539314 3.254396 1.539003 3.514544 3.246085 2.155242 2.167005 0.000000 6.692486 7.156556 6.770751 5.303504 5.041266 5.546716 4.400925 4.515099 5.068528 2.979063 2.609191 2.614314 3.514756 3.245365 1.538803 3.254950 3.515745 1.539228 4.251228 3.584767 3.133781 0.000000 7.179559 7.408488 7.113551 6.015048 6.050844 6.396497 4.689765 4.562828 5.007660 3.490817 2.182846 3.993637 2.492328 2.841864 1.096141 4.384527 5.030448 3.506092 3.784727 2.624417 3.603570 2.166091 0.000000 5.941275 6.337915 5.727011 4.873269 4.754141 5.473796 3.672151 3.293338 4.256263 2.796278 2.156544 3.487425 2.401026 3.525609 1.096899 4.462622 4.313282 2.946100 4.292229 3.785328 4.256757 2.155560 1.749891 0.000000 6.479311 6.775858 7.103846 4.990720 4.959276 4.478063 4.720890 5.552289 5.136479 3.479425 3.990018 2.182390 5.026065 3.506478 4.383999 1.096109 2.482893 2.842031 3.940371 4.297420 2.166750 3.603421 5.047340 5.179201 0.000000 5.318893 5.400558 6.051110 3.962749 4.292136 3.319030 3.667941 4.663885 3.803927 2.778060 3.485808 2.159321 4.307153 2.946701 4.462939 1.096926 2.401971 3.527214 2.900059 3.939965 2.155741 4.257522 5.180088 5.176835 1.750016 0.000000 5.427456 6.150435 5.491304 4.077734 3.449060 4.417277 3.736019 3.843103 4.722949 2.804155 3.492234 2.156326 4.319671 4.462372 2.948415 3.525736 2.397305 1.096812 5.184742 5.172069 4.252017 2.154953 3.939653 2.899410 3.785089 4.294410 0.000000 6.539332 7.159894 6.824562 5.052126 4.546234 5.030648 4.754259 5.153470 5.582975 3.490338 3.986230 2.181945 5.025519 4.369149 3.505591 2.838580 2.487600 1.096188 5.172291 5.022883 3.585442 2.166603 4.296606 3.939372 2.624847 3.787078 1.749941 0.000000 7.256053 7.211862 7.833065 5.926927 6.280758 5.493407 5.123680 5.897926 5.066356 3.870266 3.522466 3.523869 4.283378 2.157984 4.279881 2.157458 4.283385 4.272254 2.378717 2.551354 1.094601 4.186953 4.501467 5.297415 2.548880 2.380877 5.292825 4.483318 0.000000 7.417487 7.587044 7.820012 5.976943 6.073809 5.773920 5.081789 5.642512 5.325717 3.560429 3.014633 3.010471 3.964682 2.164980 3.122859 2.163426 3.953914 3.107741 3.037176 2.404862 1.089302 2.684055 3.304000 4.185410 2.404152 3.037165 4.173427 3.274940 1.738488 0.000000 7.341314 7.894506 7.301770 6.011730 5.607700 6.356687 5.171349 5.114819 5.918413 3.885088 3.520411 3.523063 4.284831 4.271690 2.157984 4.280254 4.282172 2.157311 5.292163 4.482800 4.186884 1.094613 2.548486 2.381745 4.500920 5.298055 2.377699 2.550039 5.211638 3.609560 0.000000 7.450311 7.834175 7.629112 6.011056 5.830716 6.095893 5.099302 5.351693 5.638285 3.566323 3.007384 3.016413 3.957006 3.107439 2.163641 3.122986 3.961637 2.164688 4.173165 3.275026 2.683971 1.089390 2.404285 3.037431 3.303505 4.185638 3.036733 2.403856 3.609611 1.920166 1.738402 0.000000 1.524690 2.148677 2.145269 2.523168 2.741289 2.741881 3.897861 4.195714 4.195707 5.185488 6.611433 5.605678 6.713754 7.411780 7.465099 6.528146 4.920078 6.604062 7.109789 8.431588 7.649037 7.720281 8.476853 7.195321 7.112350 6.053120 6.184835 7.189047 8.217665 8.419633 8.326352 8.462922 0.000000 2.175054 3.065880 2.491430 2.810311 2.581849 3.133079 4.232955 4.428158 4.766224 5.373238 6.847950 5.610946 7.042558 7.752826 7.500638 6.685616 4.834868 6.406674 7.594335 8.776701 7.892202 7.604086 8.552596 7.160087 7.168455 6.347304 5.852764 6.915391 8.545391 8.557961 8.097451 8.401079 1.089485 0.000000 2.184795 2.511751 3.068624 2.816933 3.133669 2.590841 4.241613 4.773577 4.441030 5.382889 6.847917 5.626697 7.040122 7.442124 7.802833 6.334854 4.863879 6.769598 7.069861 8.497434 7.527505 7.962399 8.814995 7.675924 6.841207 5.725543 6.488309 7.253874 7.978959 8.350164 8.650858 8.598077 1.086732 1.787845 0.000000 2.489477 2.710733 2.702785 3.854634 4.137154 4.141691 5.039391 5.159347 5.161691 6.464946 7.787713 7.042631 7.732545 8.622885 8.671699 7.952474 6.409193 8.021465 8.235384 9.599277 8.994521 9.060204 9.640591 8.314635 8.581631 7.433297 7.552765 8.652516 9.535162 9.798044 9.637031 9.837802 1.509755 2.085742 2.091071 0.000000 3.344867 3.247436 3.745227 4.652903 5.066126 4.711627 5.828340 6.075843 5.786347 7.234797 8.545352 7.782101 8.480752 9.225094 9.553846 8.518401 7.128534 8.889303 8.723339 10.208114 9.559795 9.948856 10.504519 9.281775 9.127838 7.869354 8.514840 9.482851 9.985545 10.432799 10.597730 10.656207 2.349192 3.051678 2.396465 1.224019 0.000000 2.959947 3.289999 2.689404 4.369415 4.522024 4.900927 5.391315 5.258031 5.581277 6.857185 8.093664 7.544397 7.949149 9.094143 8.845811 8.604738 6.977606 8.358210 8.776682 10.018437 9.581224 9.308047 9.789443 8.345767 9.271237 8.197854 7.767274 9.048599 10.210946 10.323826 9.781027 10.171623 2.337236 2.549140 3.183941 1.223887 2.168857 0.000000 1.2433553 0.1707510 0.1683418 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= 1078 1078 1078 1078 1078 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -700.192911480051 -700.352195731337 -0.159284251285 -700.796723214421 -0.444527483084 -700.821353054606 -0.024629840185 -700.826061700436 -0.004708645830 -700.827054680281 -0.000992979845 -700.827198820665 -0.000144140384 -700.827228693914 -0.000029873249 -700.827229668083 -0.000000974169 -700.827229767338 -0.000000099255 -700.827229772496 -0.000000005158 -700.827229772853 -0.000000000358 -700.827229772924 -0.000000000070 -700.827229773 13 6.970127173731e+02 -3.810248967421e+03 1.322095795859e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1701546466 LenY= 1700357276 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. PT32070.300S Tue Oct 31 09:42:46 2023 -10.17449 -10.16467 -10.16396 -10.16338 -10.16279 -10.15852 -10.15819 -10.14888 -10.14349 -10.14170 -6.71886 -1.23427 -1.06250 -0.83922 -0.82479 -0.77535 -0.76775 -0.75347 -0.69634 -0.67275 -0.66869 -0.60969 -0.60076 -0.57633 -0.56479 -0.54581 -0.54000 -0.53325 -0.52553 -0.48969 -0.48867 -0.46907 -0.43975 -0.43106 -0.42637 -0.42366 -0.41652 -0.40591 -0.40184 -0.38577 -0.37772 -0.37399 -0.35792 -0.35211 -0.34458 -0.33728 -0.33439 -0.32967 -0.32553 -0.32336 -0.32238 -0.31090 -0.30359 -0.29025 -0.26762 -0.25605 -0.07929 -0.01755 -0.00804 0.00913 0.01292 0.02095 0.02280 0.03063 0.03630 0.04162 0.04504 0.04545 0.05196 0.05496 0.06453 0.06717 0.07601 0.07814 0.08028 0.08732 0.08834 0.09151 0.09534 0.09603 0.10532 0.10851 0.11019 0.11586 0.11902 0.12478 0.12919 0.13874 0.14165 0.14336 0.14470 0.14706 0.15179 0.16030 0.16119 0.16583 0.17012 0.17197 0.17632 0.18151 0.18414 0.18727 0.18805 0.18977 0.19444 0.19763 0.19949 0.20222 0.20619 0.21365 0.21442 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1.95218 1.96210 1.97112 1.98088 1.99160 1.99729 2.02494 2.03673 2.04127 2.04243 2.05366 2.05447 2.06365 2.07034 2.10207 2.11115 2.11985 2.12281 2.16687 2.17067 2.17513 2.18488 2.20156 2.21467 2.22690 2.23091 2.24683 2.25820 2.26802 2.27246 2.27278 2.28854 2.29012 2.31463 2.32247 2.32760 2.33321 2.34795 2.35419 2.37581 2.38607 2.39333 2.39964 2.41428 2.42568 2.44350 2.46327 2.46646 2.47590 2.48576 2.50883 2.52503 2.53571 2.55879 2.56987 2.57856 2.58811 2.59465 2.60464 2.62427 2.63122 2.66767 2.67999 2.68628 2.69479 2.69656 2.70623 2.71511 2.73163 2.73946 2.75123 2.75419 2.76776 2.77753 2.79187 2.80218 2.80605 2.81897 2.83518 2.84576 2.84797 2.85601 2.86968 2.88167 2.88976 2.89387 2.90739 2.91226 2.92054 2.92817 2.94763 2.97014 2.97323 2.97663 2.98214 2.98927 2.99407 2.99723 2.99998 3.00653 3.01377 3.01519 3.02901 3.03195 3.04702 3.05744 3.06110 3.07527 3.07736 3.08575 3.08749 3.09527 3.10197 3.11098 3.11547 3.12881 3.13179 3.13622 3.14641 3.15279 3.16860 3.18440 3.18686 3.19408 3.21059 3.21708 3.23543 3.24284 3.25030 3.25262 3.25557 3.25751 3.26509 3.26597 3.27146 3.27383 3.28321 3.29357 3.29890 3.30369 3.32089 3.32368 3.33000 3.33768 3.34372 3.34675 3.35023 3.35445 3.36369 3.36688 3.36951 3.37692 3.38560 3.39076 3.39420 3.39868 3.40487 3.42167 3.43057 3.43851 3.44447 3.45843 3.46107 3.46443 3.48296 3.48897 3.49613 3.49761 3.50752 3.51265 3.52199 3.53258 3.53420 3.55140 3.55513 3.56052 3.57953 3.58875 3.59722 3.59866 3.60373 3.60722 3.62283 3.63538 3.63735 3.64573 3.64705 3.65739 3.65908 3.67216 3.67766 3.68159 3.68732 3.69585 3.70886 3.72415 3.72583 3.73114 3.73822 3.74870 3.75516 3.76052 3.77035 3.77409 3.78960 3.79259 3.79606 3.80276 3.80984 3.81240 3.82076 3.83330 3.83641 3.84670 3.85056 3.85966 3.86385 3.87001 3.87487 3.88256 3.88990 3.90548 3.92225 3.92339 3.92633 3.93793 3.95239 3.95469 3.96783 3.97525 3.98811 3.99588 4.00517 4.00980 4.04045 4.04161 4.05556 4.05778 4.06477 4.06812 4.07800 4.08033 4.08471 4.08643 4.09506 4.11222 4.11290 4.11879 4.13259 4.13950 4.14731 4.15022 4.15597 4.15985 4.18289 4.19486 4.20384 4.20705 4.21024 4.21529 4.21782 4.22417 4.23603 4.24411 4.25019 4.26251 4.26449 4.27299 4.27441 4.28499 4.28613 4.29716 4.30219 4.30790 4.31834 4.31989 4.32333 4.32699 4.33430 4.33976 4.34720 4.34966 4.36314 4.36707 4.37808 4.38574 4.38929 4.39355 4.40696 4.42206 4.42650 4.43609 4.44792 4.45698 4.46497 4.47839 4.48192 4.48489 4.49559 4.50876 4.51086 4.52037 4.52982 4.54264 4.55602 4.57570 4.58132 4.59559 4.60195 4.60330 4.60991 4.61277 4.62526 4.63329 4.63502 4.63888 4.64125 4.64693 4.65305 4.66048 4.66931 4.67250 4.67616 4.67989 4.68924 4.70120 4.71215 4.71401 4.72715 4.74579 4.75438 4.76178 4.76660 4.78768 4.79019 4.79365 4.81501 4.81819 4.82428 4.83638 4.84908 4.85851 4.88228 4.88970 4.89669 4.90033 4.90900 4.92590 4.93141 4.94921 4.95260 4.96091 4.96376 4.97906 4.99477 4.99854 5.00757 5.01007 5.02166 5.03022 5.03444 5.04969 5.05728 5.06396 5.06648 5.08891 5.09934 5.10258 5.10782 5.12045 5.13760 5.13945 5.15715 5.16826 5.17401 5.17846 5.18830 5.19065 5.19589 5.20035 5.20785 5.23042 5.23380 5.23547 5.25306 5.26938 5.27252 5.29790 5.31016 5.32342 5.33899 5.35224 5.36365 5.39017 5.40317 5.41243 5.41822 5.43783 5.44063 5.44745 5.45477 5.45849 5.46293 5.49045 5.50539 5.50814 5.53635 5.54879 5.55814 5.56339 5.57251 5.57362 5.58898 5.59213 5.60399 5.60558 5.62133 5.62979 5.63679 5.63837 5.64488 5.64645 5.66702 5.67153 5.67974 5.68830 5.69563 5.69921 5.71523 5.73047 5.73544 5.74511 5.76104 5.76282 5.79862 5.81789 5.82479 5.84812 5.86549 5.87220 5.88722 5.89871 5.93055 5.95980 5.96544 5.97373 6.00589 6.03139 6.35934 6.40707 6.47597 6.50036 6.50568 6.53828 6.79204 6.89704 6.93452 7.03245 7.19573 7.34619 7.37232 7.64321 7.70332 15.67009 23.46375 23.48208 23.49870 23.58224 23.62245 23.66832 23.67127 23.68358 23.69810 23.76321 23.81250 23.86248 32.74884 44.39180 44.49090 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 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 N O O -0.247093 0.148468 0.142808 0.136744 0.101826 0.101586 -0.459422 0.153027 0.154628 -0.181544 0.658231 0.604036 -0.140694 -0.566088 -0.554558 -0.565458 -0.129498 -0.561509 0.177214 0.184291 -0.261656 -0.257030 0.183994 0.176494 0.178878 0.182350 0.176726 0.176465 0.169266 0.086518 0.171116 0.083484 -0.234471 0.141352 0.157566 0.825604 -0.554232 -0.559421 -0.00000 -4.7558 -0.8486 0.5048 4.8572 -121.2867 -100.9822 -101.8160 -8.5242 -1.1106 1.2417 -13.2584 7.0461 6.2123 -8.5242 -1.1106 1.2417 496.9036 42.5916 -32.6209 184.5631 -30.3488 -22.3876 188.8389 11.5090 -0.9214 4.4468 -8831.5514 -1585.4261 -815.9934 -1331.1910 -262.1385 -1199.0632 -60.3952 -210.1731 -88.0014 -1758.6436 -1600.0456 -402.7086 -35.9537 -51.3915 -411.3171 GINC-G3NODEN3 G1FRANK 31-Oct-2023 0 Title Card Required 0 1 Version=EM64L-G16RevB.01 HF=-700.8272298 RMSD=4.923e-09 Dipole=-1.8710632,-0.3338842,0.1985854 Quadrupole=-9.8572821,5.2386079,4.6186741,-6.3375235,-0.825697,0.9231545 PG=C01 [X(C12H22B1N1O2)] 0 0.841689 0.701821 0.076279 0 1.342311 -0.246163 0.295677 0 0.99638 0.914864 -0.983771 0 -0.654398 0.57958 0.372555 0 -1.14229 1.537873 0.165165 0 -0.800005 0.390231 1.441339 0 -1.332553 -0.526619 -0.439283 0 -1.172476 -0.356923 -1.515695 0 -0.831914 -1.490327 -0.258861 0 -2.871458 -0.760418 -0.243961 0 -3.645484 -1.899426 -1.005563 0 -3.834008 0.046952 0.702886 0 -2.996069 -2.473755 -1.676551 0 -4.189461 -2.88598 0.065979 0 -4.740102 -1.229913 -1.880702 0 -4.367479 -0.953703 1.768029 0 -3.331077 0.854929 1.243966 0 -4.936073 0.699475 -0.177645 0 -3.329974 -3.407554 0.504523 0 -4.794728 -3.660739 -0.418642 0 -5.000052 -2.237779 1.202758 0 -5.670232 -0.258664 -1.132739 0 -5.340801 -2.000972 -2.376841 0 -4.234485 -0.680483 -2.684235 0 -5.089283 -0.446515 2.418578 0 -3.526311 -1.233695 2.414007 0 -4.460841 1.48834 -0.773333 0 -5.666637 1.206652 0.463195 0 -5.113246 -2.963082 2.014715 0 -6.011519 -2.026026 0.858267 0 -6.228526 0.332539 -1.865518 0 -6.421273 -0.822818 -0.580979 0 1.483488 1.809726 0.904119 0 1.063306 2.785067 0.660944 0 1.416289 1.622458 1.972483 0 2.956171 1.912126 0.587768 0 3.756274 1.590035 1.456281 0 3.260788 2.294459 -0.534252