Gaussian 16 21-Jun-2024 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 RB3LYP Gen SP #p b3lyp/gen pseudo=cards scf=(conver=7) scrf=(smd,solvent=1,4-dioxane) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 392.9756691999999 0 1 AuxInfo=1/0/N:3,8,2,14,11,12,13,22,24,26,21,23,25,18,1,19,20;17/E:(6,7)(8,9,10,11,12,13)(16,17);/CRV:15-1,16.1,17.1;/rA:26nOCCHHHHCHHCCCCHHCsNO1O1FFFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s8;s14;s14;s1;s14;s18;s18;s13;s12;s13;s12;s13;s12;/rC:-1.2292,-.059,-1.234;-1.3787,-.688,-3.5952;-.226,.2154,-4.0364;-2.1144,-.7904,-4.3977;-.9753,-1.6831,-3.3981;.366,.471,-3.1547;-.6088,1.1516,-4.45;.6581,-.4699,-5.0829;.0646,-.7627,-5.9519;1.094,-1.3803,-4.6608;-2.0612,-.2473,-2.2561;-3.0852,-1.3949,-1.8909;-2.8971,1.0667,-2.5076;1.7813,.4569,-5.5384;1.3914,1.3352,-6.0521;2.4306,.7538,-4.7193;-1.6659,.3689,1.4729;2.6718,-.2374,-6.5409;3.8164,-.5098,-6.2014;2.1894,-.5027,-7.6339;-3.6464,1.4133,-1.4227;-4.084,-1.5952,-2.7848;-2.0791,2.1179,-2.7341;-2.4457,-2.5787,-1.7593;-3.7542,1.0171,-3.558;-3.6915,-1.1743,-.6883;/R:/0/N:3,8,2,14,11,12,13,17,22,24,26,21,23,25,18,19,20,1/E:(6,7)(9,10,11,12,13,14)(16,17)/CRV:16.1,17.1 g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3192748.1.iqtc04.q/Gau-14822.inp" -scrdir="/scratch/3192748.1.iqtc04.q/" mem=8GB nprocshared=6 #p b3lyp/gen pseudo=cards scf=(conver=7) scrf=(smd,solvent=1,4-dioxane 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=7,38=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 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 16 12 12 1 1 1 1 12 1 1 12 12 12 12 1 1 133 14 16 16 19 19 19 19 19 19 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 132.9054290 14.0030740 15.9949146 15.9949146 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 0 1 1 0 2 0 0 1 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 (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. (5D, 7F) 4 5 6 7 9 10 15 16 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 2 3 8 11 12 13 14 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 18 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 1 19 20 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 21 22 23 24 25 26 S 6 1.00 3.5479100441e+04 5.3184728983e+03 1.2104810975e+03 3.4285518140e+02 1.1201943181e+02 4.0714740248e+01 2.1545014888e-04 1.6700686527e-03 8.6733211476e-03 3.5049933175e-02 1.1165320133e-01 2.5988506647e-01 S 2 1.00 1.6039678111e+01 6.5038186740e+00 3.9422966880e-01 2.4998238551e-01 S 1 1.00 1.5440477509e+00 1.0000000000e+00 S 1 1.00 6.1223452862e-01 1.0000000000e+00 S 1 1.00 2.4027979698e-01 1.0000000000e+00 S 1 1.00 9.0918446478e-02 1.0000000000e+00 P 4 1.00 8.0233900483e+01 1.8594010743e+01 5.6867902653e+00 1.9511006294e+00 6.3685999134e-03 4.4303143530e-02 1.6867248708e-01 3.6166346255e-01 P 1 1.00 6.6970211298e-01 4.4202901491e-01 P 1 1.00 2.1651300410e-01 2.4319875730e-01 P 1 1.00 5.9613282472e-02 1.0000000000e+00 D 1 1.00 3.1070000000e+00 1.0000000000e+00 D 1 1.00 8.5500000000e-01 1.0000000000e+00 D 1 1.00 1.8608388111e-01 1.0000000000e+00 F 1 1.00 1.9170000000e+00 1.0000000000e+00 17 S 3 1.00 5.8778113443e+00 4.3631538286e+00 1.8048475155e+00 1.2859994983e-01 -3.4632569725e-01 6.9930637051e-01 S 1 1.00 3.7485237136e-01 1.0000000000e+00 S 1 1.00 1.6384858778e-01 1.0000000000e+00 S 1 1.00 2.7230462048e-02 1.0000000000e+00 S 1 1.00 1.1991533212e-02 1.0000000000e+00 P 4 1.00 4.2751856154e+00 1.9656663360e+00 4.7689195212e-01 2.1529749588e-01 4.5723074174e-02 -2.5019961976e-01 5.5660850066e-01 5.8218553406e-01 P 1 1.00 9.1450850296e-02 1.0000000000e+00 P 1 1.00 4.0000000000e-02 1.0000000000e+00 P 1 1.00 1.4000000000e-02 1.0000000000e+00 D 1 1.00 2.7941471548e-01 1.5040680034e-01 D 1 1.00 6.2419809739e-02 3.6150912942e-01 D 1 1.00 1.5987870156e-02 1.0000000000e+00 F 1 1.00 5.8777000000e-01 1.0000000000e+00 1 8 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 18 7 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 9 No pseudopotential on this center. 22 9 No pseudopotential on this center. 23 9 No pseudopotential on this center. 24 9 No pseudopotential on this center. 25 9 No pseudopotential on this center. 26 9 No pseudopotential on this center. 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 26 26 26 1.00e+00 60 F Grimme-D3 -0.0340401910 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 0 392.9756691999999 AuxInfo=1/0/N:3,8,2,14,11,12,13,22,24,26,21,23,25,18,1,19,20;17/E:(6,7)(8,9,10,11,12,13)(16,17);/CRV:15-1,16.1,17.1;/rA:26nOCCHHHHCHHCCCCHHCsNO1O1FFFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s8;s14;s14;s1;s14;s18;s18;s13;s12;s13;s12;s13;s12;/rC:-1.2292,-.059,-1.2339;-1.3787,-.688,-3.5952;-.226,.2154,-4.0364;-2.1144,-.7904,-4.3977;-.9753,-1.6831,-3.3981;.366,.471,-3.1546;-.6088,1.1516,-4.45;.6581,-.4699,-5.0829;.0646,-.7627,-5.9519;1.094,-1.3803,-4.6608;-2.0612,-.2473,-2.2561;-3.0852,-1.3949,-1.8909;-2.8971,1.0667,-2.5076;1.7813,.4569,-5.5384;1.3914,1.3352,-6.0521;2.4306,.7538,-4.7193;-1.6659,.3688,1.4729;2.6718,-.2374,-6.5409;3.8164,-.5098,-6.2014;2.1894,-.5027,-7.6339;-3.6464,1.4133,-1.4227;-4.084,-1.5952,-2.7848;-2.0791,2.1179,-2.7341;-2.4457,-2.5787,-1.7593;-3.7542,1.017,-3.558;-3.6915,-1.1743,-.6883;/R:/0/N:3,8,2,14,11,12,13,17,22,24,26,21,23,25,18,19,20,1/E:(6,7)(9,10,11,12,13,14)(16,17)/CRV:16.1,17.1 0.000000 2.448133 0.000000 2.989248 1.529537 0.000000 3.365719 1.093549 2.169854 0.000000 2.717641 1.091713 2.138500 1.758902 0.000000 2.552440 2.140449 1.092429 3.047816 2.549257 0.000000 3.491961 2.169696 1.092748 2.457848 3.045725 1.758289 0.000000 4.306401 2.531685 1.531798 2.873860 2.641659 2.165339 2.152890 0.000000 4.942484 2.764565 2.170284 2.676619 2.906976 3.072045 2.524587 1.092329 0.000000 4.345861 2.780131 2.162972 3.272772 2.442997 2.495140 3.058489 1.093998 1.762932 0.000000 1.331310 1.566210 2.598347 2.210055 2.131795 2.686032 2.979886 3.928688 4.294563 4.125671 0.000000 2.379237 2.513225 3.920596 2.755340 2.608870 4.121855 4.377916 5.005641 5.178065 5.013797 1.580776 0.000000 2.381431 2.562622 3.193188 2.762948 3.470932 3.379559 3.002716 4.651065 4.897045 5.152906 1.577562 2.544613 0.000000 5.278027 3.882300 2.518621 4.246552 4.093792 2.772242 2.716559 1.525753 2.145980 2.148850 5.102318 6.357324 5.607528 0.000000 5.659172 4.219394 2.816559 4.421085 4.664260 3.192713 2.569276 2.176154 2.484272 3.065608 5.369756 6.693936 5.570137 1.089670 0.000000 5.118876 4.225319 2.795332 4.810953 4.391400 2.605871 3.077151 2.184349 3.068705 2.518768 5.219741 6.560545 5.776996 1.086604 1.787266 0.000000 2.775051 5.185078 5.696466 6.000807 5.330488 5.055071 6.067262 7.005928 7.707330 6.949771 3.800205 4.054698 4.224636 7.813418 8.179675 7.434618 0.000000 6.588894 5.028616 3.856787 5.273232 5.026804 4.157524 4.130803 2.496973 2.724048 2.707451 6.384395 7.490333 6.998598 1.509986 2.086028 2.087760 9.132607 0.000000 7.094858 5.814918 4.642650 6.205366 5.674115 4.706336 5.040849 3.350742 3.768590 3.246924 7.083776 8.185076 7.823046 2.348582 3.050763 2.390332 9.472211 1.224566 0.000000 7.269323 5.392302 4.392222 5.392435 5.417641 4.933175 4.550111 2.975501 2.722409 3.287734 6.859519 7.848507 7.390104 2.340579 2.552771 3.183010 9.927584 1.223822 2.167779 0.000000 2.836593 3.778557 4.468291 4.006762 4.541431 4.470731 4.296539 5.955864 6.246602 6.384429 2.442410 2.901746 1.363342 6.878481 6.842295 6.944990 3.660342 8.297028 9.067962 8.735356 0.000000 3.593727 2.966244 4.441760 2.669970 3.169856 4.920300 4.732368 5.388459 5.285347 5.511595 2.487623 1.355275 2.927702 6.796711 7.017353 7.190332 5.275683 7.848155 8.675724 8.003971 3.331355 0.000000 2.777052 3.017475 2.957987 3.350726 4.013364 2.977934 2.457646 4.439164 4.821579 5.100818 2.413168 3.750074 1.351092 5.052314 4.864802 5.112699 4.574854 6.527683 7.326969 7.006832 2.161638 4.220157 0.000000 2.846831 2.843197 4.233117 3.204539 2.376941 4.376496 4.952713 5.012670 5.213208 4.731248 2.414495 1.351886 3.748648 6.431463 6.962064 6.606495 4.443317 7.384746 7.951516 7.765641 4.182202 2.168604 4.810696 0.000000 3.596460 2.924283 3.649608 2.580893 3.877955 4.175794 3.272209 4.899484 4.845774 5.519816 2.481922 3.007330 1.356594 5.905704 5.727053 6.298405 5.485529 7.194801 8.162910 7.365397 2.174380 2.744191 2.167150 4.228070 0.000000 2.757571 3.746385 5.015038 4.049010 3.870330 5.025280 5.391039 6.223135 6.479435 6.222877 2.444418 1.364766 2.993823 7.492342 7.804082 7.579354 3.339901 8.696099 9.338308 9.125632 2.690162 2.174065 4.198060 2.161310 3.611219 0.000000 0.3791740 0.1164784 0.1040746 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 936 936 936 936 936 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1171.17834057646 -1171.14557014888 0.032770427577 -1171.20665974388 -0.061089594998 -1169.67018691390 1.536472829974 -1171.69030114971 -2.020114235808 -1171.70395192884 -0.013650779126 -1171.73531581979 -0.031363890956 -1171.73701901663 -0.001703196839 -1171.73742614784 -0.000407131208 -1171.73751975579 -0.000093607944 -1171.73758098501 -0.000061229226 -1171.73758620159 -0.000005216582 -1171.73758633836 -0.000000136767 -1171.73758635140 -0.000000013034 -1171.73758635435 -0.000000002957 -1171.73758635464 -0.000000000288 -1171.73758635 16 1.152312604554e+03 -5.790128862032e+03 1.953115285272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1071936817 LenY= 1071039061 Requested convergence on RMS density matrix=1.00D-07 within 128 cycles. Requested convergence on MAX density matrix=1.00D-05. Requested convergence on energy=1.00D-05. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT25055S Fri Jun 21 14:05:20 2024 -24.70283 -19.16354 -19.16239 -19.02917 -14.54693 -10.40471 -10.40340 -10.24062 -10.22516 -10.17864 -10.16262 -10.16065 -1.30398 -1.29893 -1.22929 -1.21726 -1.21613 -1.21324 -1.21211 -1.05730 -1.04011 -0.94962 -0.83274 -0.77820 -0.74279 -0.69860 -0.68747 -0.63416 -0.60327 -0.59714 -0.58660 -0.58292 -0.57978 -0.57612 -0.55784 -0.53930 -0.52893 -0.52137 -0.51890 -0.51758 -0.51755 -0.48326 -0.47595 -0.47194 -0.46751 -0.46246 -0.45958 -0.43859 -0.43563 -0.42789 -0.42031 -0.41923 -0.41178 -0.40906 -0.40344 -0.39832 -0.38427 -0.37168 -0.35974 -0.34829 -0.33666 -0.32677 -0.31925 -0.30652 -0.29863 -0.22004 -0.21373 -0.07463 -0.03131 0.00239 0.00407 0.00438 0.01381 0.01848 0.02037 0.02275 0.02317 0.02844 0.03375 0.04141 0.04384 0.05808 0.05913 0.06474 0.06682 0.06813 0.06835 0.06903 0.07005 0.07213 0.07621 0.08043 0.08145 0.08319 0.08624 0.09001 0.09447 0.10180 0.10300 0.10894 0.11417 0.11504 0.11961 0.12321 0.12691 0.12776 0.13605 0.13763 0.14511 0.15082 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6.88608 6.89033 6.89607 6.90159 6.90301 6.91245 6.91659 6.93202 6.93422 6.93736 7.03628 7.03838 7.04994 7.05950 7.05969 7.08045 7.08902 7.13734 7.15170 7.15714 7.16042 7.16852 7.17373 7.19543 7.19932 7.20261 7.35034 7.37410 7.38403 7.40064 7.41004 7.41781 7.43275 7.43700 7.44433 7.51153 7.51910 7.61941 7.63832 7.64881 7.66822 7.67107 7.70705 8.49738 8.51082 8.52739 8.53842 8.54783 8.55318 8.64913 8.65783 8.66129 8.67731 8.67984 8.68780 8.74121 8.74682 8.78349 8.80221 8.84907 8.86599 8.92661 8.93988 9.15046 9.16970 9.19747 9.21401 9.23672 9.25821 9.38573 9.41160 9.42215 9.43475 19.84011 22.89597 22.96250 23.26051 23.48806 23.59400 23.69176 23.73819 32.74680 44.39241 44.49822 44.71985 57.64860 57.74560 57.81225 57.81745 57.87322 57.94480 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 O C C H H H H C H H C C C C H H Cs N O O F F F F F F -1.247499 -1.074908 -0.121686 0.227968 0.222289 0.160159 0.174855 -0.252312 0.172495 0.151887 1.702678 0.581494 0.649767 -0.226482 0.137338 0.150361 0.959554 0.827657 -0.556199 -0.560302 -0.325208 -0.355734 -0.338415 -0.352043 -0.366064 -0.341648 -0.00000 -1.1947 3.1174 14.2219 14.6085 -144.4309 -120.1686 -154.3452 1.9648 0.5836 -7.7628 -4.7827 19.4797 -14.6970 1.9648 0.5836 -7.7628 403.6421 39.1378 1368.9430 151.9952 36.7250 486.9035 -35.0908 89.9039 329.2401 -40.6247 -5032.9895 -911.0643 -13365.0286 3.6502 434.1837 -40.6267 -192.4938 1528.3341 -754.8742 -948.1383 -3209.1475 -1809.2021 -166.2542 28.9489 240.0298 GINC-G16NODEN1 G1JESUS 21-Jun-2024 0 Title 0 1 Version=EM64L-G16RevB.01 HF=-1171.7375864 RMSD=1.745e-08 Dipole=-0.4700421,1.2264613,5.5953378 Quadrupole=-3.5557993,14.4826528,-10.9268535,1.4608012,0.4338925,-5.7714446 PG=C01 [X(C7H8Cs1F6N1O3)] 0 -1.229236 -0.059024 -1.233948 0 -1.378715 -0.687977 -3.595183 0 -0.226017 0.215394 -4.03642 0 -2.114418 -0.790416 -4.39774 0 -0.975318 -1.683095 -3.398085 0 0.366044 0.471017 -3.154648 0 -0.608812 1.151601 -4.450041 0 0.65812 -0.469929 -5.082861 0 0.064603 -0.762687 -5.951891 0 1.093992 -1.380273 -4.660816 0 -2.061166 -0.247346 -2.256109 0 -3.085205 -1.394884 -1.890931 0 -2.897079 1.066688 -2.507638 0 1.781274 0.456859 -5.538395 0 1.391408 1.335206 -6.052099 0 2.430612 0.753788 -4.719309 0 -1.665931 0.368847 1.47292 0 2.67183 -0.237415 -6.540867 0 3.816417 -0.509843 -6.201358 0 2.18942 -0.502677 -7.633871 0 -3.646436 1.413308 -1.422733 0 -4.084036 -1.595222 -2.784783 0 -2.079137 2.117936 -2.734126 0 -2.445735 -2.578667 -1.759283 0 -3.754202 1.017048 -3.557983 0 -3.69149 -1.174267 -0.688295