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) 316.9820564 0 1 AuxInfo=1/0/N:3,8,2,18,12,13,11,26,25,22,1,23,24;21/E:(5,6)(8,9)(12,13);/CRV:11-1,12.1,13.1;/rA:26nOCCHHHHCHHCCCHHHHCHHCs2NO1O1F2F/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s12;s13;s8;s18;s18;s1;s18;s22;s22;s13s21;s12;/rC:-1.2518,-.2505,-1.2132;-1.4071,-.7397,-3.6044;-.2136,.1432,-3.9694;-2.1252,-.7705,-4.4313;-1.0487,-1.7643,-3.4594;.3957,.2712,-3.0709;-.5518,1.1402,-4.273;.6305,-.4539,-5.0992;.024,-.5877,-5.998;.9996,-1.4397,-4.8018;-2.1101,-.3407,-2.2674;-3.139,-1.4329,-1.9227;-2.8562,.9853,-2.5077;-3.6967,-1.1618,-1.0253;-2.1635,1.7737,-2.8027;-2.6231,-2.3812,-1.7698;-3.6728,.9057,-3.2278;1.8192,.4455,-5.4303;1.4938,1.4164,-5.8016;2.4916,.5644,-4.5848;-1.4629,1.1014,1.1542;2.6486,-.1564,-6.5382;3.728,-.654,-6.243;2.1807,-.1313,-7.6691;-3.4558,1.4405,-1.2885;-4.1105,-1.6503,-2.9469;/R:/0/N:3,8,2,18,12,13,11,21,26,25,22,23,24,1/E:(12,13)/CRV:8.2,10.2,12.1,13.1 g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3192749.1.iqtc04.q/Gau-16499.inp" -scrdir="/scratch/3192749.1.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 1 1 1 1 12 1 1 133 14 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 132.9054290 14.0030740 15.9949146 15.9949146 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 1 1 0 1 1 0 2 0 0 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 14 15 16 17 19 20 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 18 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 22 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 23 24 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 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 21 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 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 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 22 7 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 8 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 -0.0304581344 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 0 316.9820564 AuxInfo=1/0/N:3,8,2,18,12,13,11,26,25,22,1,23,24;21/E:(5,6)(8,9)(12,13);/CRV:11-1,12.1,13.1;/rA:26nOCCHHHHCHHCCCHHHHCHHCs2NO1O1F2F/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s12;s13;s8;s18;s18;s1;s18;s22;s22;s13s21;s12;/rC:-1.2518,-.2505,-1.2132;-1.4071,-.7397,-3.6044;-.2136,.1432,-3.9694;-2.1253,-.7705,-4.4313;-1.0487,-1.7643,-3.4594;.3957,.2712,-3.0709;-.5518,1.1402,-4.273;.6305,-.4539,-5.0992;.024,-.5876,-5.998;.9996,-1.4397,-4.8018;-2.1101,-.3407,-2.2674;-3.139,-1.4329,-1.9227;-2.8562,.9853,-2.5077;-3.6967,-1.1618,-1.0253;-2.1635,1.7737,-2.8027;-2.6231,-2.3812,-1.7698;-3.6728,.9057,-3.2278;1.8192,.4455,-5.4303;1.4938,1.4164,-5.8016;2.4916,.5644,-4.5848;-1.4629,1.1014,1.1542;2.6486,-.1564,-6.5382;3.728,-.654,-6.243;2.1807,-.1313,-7.6691;-3.4558,1.4405,-1.2885;-4.1105,-1.6503,-2.9469;/R:/0/N:3,8,2,18,12,13,11,21,26,25,22,23,24,1/E:(12,13)/CRV:8.2,10.2,12.1,13.1 0.000000 2.445606 0.000000 2.971427 1.528783 0.000000 3.374755 1.095647 2.168566 0.000000 2.716312 1.095165 2.143857 1.758180 0.000000 2.537234 2.134619 1.093111 3.048115 2.525995 0.000000 3.433052 2.170802 1.095680 2.480230 3.056943 1.760044 0.000000 4.322598 2.543190 1.531464 2.853175 2.688030 2.166713 2.149808 0.000000 4.963410 2.792944 2.169300 2.665965 2.996590 3.073065 2.508548 1.092588 0.000000 4.400042 2.777722 2.161053 3.217092 2.470320 2.507522 3.056513 1.093813 1.763197 0.000000 1.362387 1.562330 2.593775 2.206160 2.138753 2.701697 2.939968 3.942393 4.304949 4.159410 0.000000 2.337348 2.511610 3.902738 2.785540 2.615507 4.088643 4.340305 5.025693 5.227526 5.041509 1.539655 0.000000 2.403526 2.505601 3.135152 2.704979 3.425373 3.376722 2.906965 4.576476 4.790798 5.100020 1.540313 2.503953 0.000000 2.615999 3.474537 4.743763 3.771385 3.646944 4.794413 5.073191 5.985192 6.237096 6.032744 2.175914 1.090837 2.741188 0.000000 2.730361 2.744458 2.796810 3.021052 3.767219 2.979797 2.271733 4.247694 4.535583 4.932304 2.181739 3.465317 1.090183 3.758626 0.000000 2.594286 2.745764 4.125167 3.150529 2.390467 4.223963 4.791312 5.038382 5.301128 4.816954 2.162114 1.090366 3.454305 1.787137 4.306010 0.000000 3.355106 2.825386 3.619109 2.579344 3.750881 4.120735 3.299735 4.885644 4.854969 5.459839 2.217668 2.730833 1.091646 3.021024 1.792261 3.745929 0.000000 5.262947 3.891925 2.521410 4.246762 4.122118 2.760988 2.728266 1.526896 2.147637 2.149581 5.104966 6.357270 5.540027 7.239633 4.952809 6.412737 5.935045 0.000000 5.600881 4.229853 2.809471 4.445013 4.697553 3.158114 2.568576 2.176431 2.493064 3.066164 5.344703 6.680386 5.473426 7.510137 4.743144 6.901206 5.794797 1.089215 0.000000 5.103346 4.226237 2.806027 4.808359 4.384334 2.601966 3.113002 2.182864 3.068104 2.507864 5.231105 6.540584 5.752404 7.344696 5.129158 6.539156 6.321212 1.086780 1.789390 0.000000 2.734416 5.102655 5.360101 5.927938 5.446994 4.689957 5.503283 6.775416 7.497898 6.927817 3.769111 4.324343 3.919822 3.855175 4.074324 4.693034 4.911683 7.386340 7.564712 6.990181 0.000000 6.601271 5.039436 3.857502 5.254143 5.072858 4.156915 4.129752 2.496389 2.714131 2.716866 6.396746 7.511889 6.917439 8.465569 6.390291 7.448375 7.214383 1.509172 2.085600 2.087983 8.812449 0.000000 7.089432 5.773983 4.619616 6.128353 5.638959 4.692786 5.041512 3.307998 3.712713 3.184180 7.070141 8.150328 7.745425 9.088958 7.241533 7.958006 8.142278 2.347983 3.077792 2.400593 9.205768 1.224637 0.000000 7.312644 5.455686 4.415414 5.425292 5.551311 4.948892 4.540638 3.018592 2.766296 3.365815 6.901682 7.938190 7.297785 8.930107 6.795890 7.933532 7.420586 2.340036 2.520923 3.177027 9.625336 1.224177 2.168137 0.000000 2.779028 3.783405 4.402594 4.066470 4.558360 4.402169 4.175033 5.899888 6.196980 6.363153 2.437643 2.959625 1.432973 2.626711 2.018393 3.940946 2.023393 6.780150 6.698366 6.856026 3.170782 8.208154 8.974536 8.657624 0.000000 3.624547 2.927488 4.410050 2.630357 3.106544 4.900410 4.712754 5.342390 5.247169 5.440397 2.485674 1.428252 2.951685 2.025447 3.941540 2.032780 2.608441 6.761710 6.997359 7.153671 5.603666 7.798401 8.561525 8.011662 3.568242 0.000000 0.5834736 0.1354751 0.1165734 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= 827 827 827 827 827 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -774.072456050680 -774.035892397832 0.036563652848 -774.103568182947 -0.067675785115 -772.614291072071 1.489277110876 -774.505968127797 -1.891677055726 -774.521021967588 -0.015053839790 -774.555489937171 -0.034467969584 -774.558327253995 -0.002837316823 -774.558936209900 -0.000608955906 -774.559094680313 -0.000158470413 -774.559209004974 -0.000114324660 -774.559212982272 -0.000003977298 -774.559213229903 -0.000000247631 -774.559213244093 -0.000000014190 -774.559213250163 -0.000000006070 -774.559213250365 -0.000000000202 -774.559213250 16 7.564852634473e+02 -3.652215366059e+03 1.203017320204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072337217 LenY= 1071639157 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. PT17333S Fri Jun 21 13:43:52 2024 -14.54619 -10.22442 -10.21895 -10.21164 -10.19188 -10.17653 -10.15799 -10.14460 -1.22850 -1.17247 -1.15913 -1.05653 -1.02986 -0.91199 -0.83087 -0.76771 -0.72433 -0.67184 -0.66988 -0.60325 -0.59074 -0.54152 -0.53189 -0.52455 -0.51917 -0.50954 -0.50858 -0.50503 -0.48468 -0.47925 -0.47313 -0.46878 -0.46008 -0.43081 -0.42870 -0.41126 -0.39642 -0.37812 -0.36804 -0.35158 -0.34523 -0.33684 -0.33542 -0.31980 -0.31405 -0.31148 -0.30716 -0.30226 -0.29753 -0.19151 -0.18987 -0.07415 -0.02950 0.00055 0.00378 0.00482 0.01397 0.01799 0.01935 0.02346 0.02380 0.03034 0.03362 0.04174 0.04530 0.05444 0.06023 0.06450 0.06797 0.07009 0.07121 0.07236 0.07386 0.07500 0.07677 0.07899 0.08215 0.08587 0.08795 0.09200 0.09648 0.10419 0.10730 0.11424 0.11518 0.11831 0.12201 0.12500 0.13830 0.14228 0.14488 0.14849 0.14929 0.15582 0.15685 0.16132 0.16815 0.17103 0.18137 0.18397 0.18888 0.19320 0.19811 0.20016 0.20358 0.21334 0.21695 0.21825 0.22333 0.22988 0.23189 0.23670 0.24067 0.24541 0.25350 0.25715 0.25871 0.25900 0.26121 0.26613 0.27477 0.28149 0.28443 0.28559 0.28993 0.29536 0.29663 0.29736 0.30266 0.30305 0.30693 0.31224 0.31592 0.31992 0.32211 0.32852 0.33085 0.33338 0.33595 0.34023 0.34378 0.34591 0.35202 0.35275 0.35514 0.35868 0.36219 0.36506 0.37010 0.37565 0.37616 0.38472 0.38697 0.39121 0.39253 0.39781 0.39905 0.40352 0.40761 0.40955 0.41261 0.41594 0.41992 0.42546 0.43056 0.43510 0.43801 0.44270 0.44684 0.44995 0.45417 0.45771 0.46220 0.46276 0.46580 0.47179 0.47639 0.48322 0.48606 0.49383 0.49766 0.49935 0.50550 0.51281 0.51542 0.52350 0.52590 0.53143 0.53564 0.54057 0.54435 0.54545 0.55079 0.55984 0.56610 0.56823 0.57156 0.57268 0.58197 0.58267 0.58954 0.59647 0.59742 0.60246 0.61207 0.61577 0.62556 0.62854 0.63113 0.63676 0.63769 0.64377 0.64826 0.65427 0.65754 0.66048 0.66482 0.66947 0.67675 0.68115 0.68928 0.69453 0.70013 0.70274 0.70522 0.70621 0.71133 0.71872 0.71942 0.72753 0.73079 0.73769 0.74252 0.74667 0.74840 0.75488 0.76283 0.76769 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5.02819 5.03351 5.04565 5.06431 5.06831 5.08115 5.10615 5.11008 5.12379 5.14286 5.15354 5.17363 5.18056 5.19127 5.20553 5.22836 5.23760 5.25486 5.26650 5.29235 5.30415 5.32864 5.34071 5.36491 5.37060 5.40149 5.40523 5.43897 5.45363 5.45780 5.47082 5.49077 5.50508 5.51451 5.53224 5.54727 5.56221 5.57292 5.58248 5.59818 5.60688 5.63010 5.64445 5.65844 5.66545 5.68049 5.69288 5.71076 5.72642 5.74049 5.75469 5.76775 5.78630 5.82297 5.83124 5.85756 5.88609 5.88909 5.94800 6.00683 6.11115 6.17086 6.33968 6.36300 6.40704 6.48435 6.50611 6.51406 6.53664 6.78027 6.78759 6.79365 6.89947 6.91663 6.92939 6.93099 6.93551 6.95070 7.03548 7.05120 7.05992 7.09058 7.11494 7.14206 7.18807 7.19751 7.30762 7.31868 7.34355 7.35181 7.35497 7.36879 7.40565 7.44624 7.48624 7.64586 7.70087 8.60556 8.62645 8.66427 8.67812 8.89644 8.90274 8.91543 8.94183 9.37396 9.37943 19.84156 23.17034 23.45788 23.49765 23.51664 23.59170 23.67481 23.71824 32.74387 44.40260 44.49932 44.65755 57.69221 57.79434 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 H H H H C H H Cs N O O F F -1.204785 -0.865716 -0.177488 0.115586 0.254035 0.136404 0.167432 -0.297674 0.167799 0.147015 2.207652 -0.393801 -0.639185 0.111742 0.090225 0.143105 0.180804 -0.153356 0.140403 0.138107 0.925685 0.821147 -0.558437 -0.563269 -0.444946 -0.448483 -0.00000 -0.9145 6.2379 12.8712 14.3323 -127.6390 -94.3395 -144.9029 -2.9725 4.7721 -9.6949 -5.3452 27.9543 -22.6091 -2.9725 4.7721 -9.6949 252.7276 -2.4833 1307.4711 84.9648 36.2594 446.5332 -93.4186 82.0188 289.9530 -17.3093 -3943.5384 -620.9865 -13045.2267 6.2872 658.8872 14.3921 -284.9707 1911.7097 -737.7221 -727.1169 -2901.5149 -1625.2710 -289.5557 125.2625 121.7090 GINC-G8NODEN8 G1JESUS 21-Jun-2024 0 Title 0 1 Version=EM64L-G16RevB.01 HF=-774.5592133 RMSD=1.817e-08 Dipole=-0.3598074,2.4541653,5.0639075 Quadrupole=-3.9740356,20.7833522,-16.8093166,-2.2099449,3.5479404,-7.2078898 PG=C01 [X(C7H12Cs1F2N1O3)] 0 -1.251796 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