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) 360.97686919999995 0 1 AuxInfo=1/0/N:3,8,2,14,11,12,13,22,24,26,21,23,25,18,1;17/E:(6,7)(8,9,10,11,12,13);/CRV:15-1;/rA:26nOCCHHHHCHHCCCCHHCsNHHFFFFFF/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:-1.259,-.0853,-1.1862;-1.3299,-.7073,-3.5544;-.1918,.2117,-4.0027;-2.0489,-.8447,-4.3677;-.9071,-1.6886,-3.3299;.4048,.4754,-3.1258;-.5926,1.1454,-4.406;.7003,-.4464,-5.0585;.0881,-.76,-5.9138;1.1545,-1.3557,-4.6522;-2.0537,-.2635,-2.2403;-3.1037,-1.3997,-1.9125;-2.8699,1.059,-2.5159;1.8108,.4719,-5.5589;1.3617,1.3984,-5.9489;2.447,.761,-4.717;-1.7942,.4372,1.475;2.6584,-.2141,-6.5441;2.114,-.4508,-7.3679;3.4064,.396,-6.8564;-3.6886,1.3856,-1.4721;-4.0928,-1.5651,-2.8262;-2.0408,2.114,-2.6652;-2.4902,-2.5981,-1.7922;-3.6608,1.035,-3.6183;-3.728,-1.1913,-.7159;/R:/0/N:3,8,2,14,11,12,13,17,22,24,26,21,23,25,18,1/E:(6,7)(9,10,11,12,13,14) g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3192744.1.iqtc04.q/Gau-22475.inp" -scrdir="/scratch/3192744.1.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 1 1 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 1.0078250 1.0078250 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 1 1 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 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 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 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 1 No pseudopotential on this center. 20 1 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 -0.0323955847 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 0 360.97686919999995 AuxInfo=1/0/N:3,8,2,14,11,12,13,22,24,26,21,23,25,18,1;17/E:(6,7)(8,9,10,11,12,13);/CRV:15-1;/rA:26nOCCHHHHCHHCCCCHHCsNHHFFFFFF/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:-1.2589,-.0853,-1.1862;-1.3299,-.7073,-3.5544;-.1918,.2117,-4.0028;-2.0489,-.8447,-4.3677;-.9071,-1.6886,-3.3299;.4048,.4754,-3.1259;-.5926,1.1454,-4.406;.7003,-.4464,-5.0585;.0881,-.76,-5.9138;1.1545,-1.3557,-4.6522;-2.0537,-.2635,-2.2403;-3.1037,-1.3997,-1.9125;-2.8699,1.059,-2.5159;1.8108,.4719,-5.5589;1.3617,1.3984,-5.9489;2.447,.761,-4.717;-1.7942,.4372,1.475;2.6584,-.2141,-6.5441;2.114,-.4508,-7.3679;3.4064,.396,-6.8564;-3.6886,1.3856,-1.4721;-4.0928,-1.5651,-2.8262;-2.0408,2.114,-2.6651;-2.4902,-2.5981,-1.7922;-3.6608,1.035,-3.6182;-3.728,-1.1913,-.7159;/R:/0/N:3,8,2,14,11,12,13,17,22,24,26,21,23,25,18,1/E:(6,7)(9,10,11,12,13,14) 0.000000 2.449541 0.000000 3.026536 1.529932 0.000000 3.364878 1.094220 2.167490 0.000000 2.699951 1.091821 2.138960 1.758666 0.000000 2.616240 2.142794 1.092913 3.050516 2.538790 0.000000 3.510821 2.168259 1.093222 2.466380 3.047673 1.755689 0.000000 4.354696 2.540041 1.530835 2.862534 2.667265 2.161508 2.152029 0.000000 4.961811 2.753185 2.162051 2.639051 2.920411 3.065784 2.523361 1.097560 0.000000 4.410397 2.792438 2.165873 3.256401 2.471672 2.498966 3.060823 1.094617 1.756039 0.000000 1.332092 1.564518 2.607424 2.205329 2.129032 2.715585 2.968208 3.944606 4.281140 4.159632 0.000000 2.378688 2.514330 3.930002 2.729198 2.630188 4.159082 4.359020 5.027561 5.158221 5.063622 1.581417 0.000000 2.381763 2.563223 3.178204 2.779797 3.473434 3.381757 2.960767 4.634370 4.858426 5.156609 1.578402 2.542475 0.000000 5.371599 3.907972 2.549447 4.248536 4.125845 2.810062 2.749364 1.525448 2.147377 2.143141 5.146659 6.399339 5.613682 0.000000 5.634979 4.172806 2.758513 4.377721 4.640660 3.120479 2.502804 2.152599 2.506362 3.051140 5.308584 6.637950 5.459648 1.100959 0.000000 5.188171 4.215763 2.788456 4.786884 4.378851 2.604626 3.079594 2.150735 3.051284 2.481004 5.238351 6.583679 5.762260 1.094147 1.761210 0.000000 2.764303 5.178807 5.711735 5.987019 5.328504 5.099472 6.044100 7.049046 7.718145 7.032174 3.789651 4.069847 4.179777 7.903936 8.123930 7.512223 0.000000 6.638494 5.008803 3.842349 5.224350 5.021718 4.151970 4.121764 2.468889 2.702189 2.672913 6.381951 7.487313 6.957722 1.469628 2.153062 2.081814 9.195431 0.000000 7.051513 5.144793 4.132790 5.146529 5.192697 4.666302 4.318166 2.707794 2.512844 3.019049 6.610383 7.608329 7.117663 2.053286 2.449248 2.933735 9.708717 1.015396 0.000000 7.358583 5.878182 4.596163 6.123249 5.948741 4.788872 4.749568 3.356403 3.638138 3.605303 7.180280 8.369519 7.659780 2.058018 2.451344 2.372945 9.821431 1.014510 1.627565 0.000000 2.854557 3.778879 4.473235 4.005909 4.543041 4.507660 4.272080 5.956569 6.212545 6.409637 2.445975 2.879972 1.366174 6.912291 6.748925 6.968882 3.629451 8.280642 8.473683 8.961559 0.000000 3.593012 2.983243 4.445072 2.659393 3.227679 4.947886 4.700412 5.404442 5.259389 5.559870 2.489003 1.356649 2.911625 6.816829 6.948755 7.194105 5.271833 7.824760 7.771299 8.736508 3.271652 0.000000 2.763247 3.042321 2.970978 3.413555 4.023259 2.979600 2.462916 4.449400 4.831714 5.118301 2.415207 3.747295 1.350028 5.089675 4.782535 5.116774 4.473571 6.522962 6.779122 7.084534 2.160783 4.215659 0.000000 2.863074 2.833170 4.250156 3.146765 2.387074 4.427873 4.944370 5.047498 5.197446 4.796524 2.416928 1.351691 3.747351 6.489313 6.934507 6.649371 4.513520 7.400819 7.543061 8.329502 4.172411 2.169038 4.813285 0.000000 3.597047 2.910794 3.585996 2.587066 3.883803 4.133320 3.169608 4.825727 4.748208 5.474612 2.483486 3.024545 1.356929 5.832757 5.548836 6.211897 5.457297 7.074817 7.043832 7.799952 2.174823 2.752155 2.167214 4.231354 0.000000 2.745960 3.747252 5.027495 4.034134 3.877844 5.066084 5.376545 6.246730 6.462637 6.273706 2.446944 1.365575 3.006657 7.543075 7.745673 7.612522 3.345354 8.701050 8.883997 9.545901 2.685871 2.173909 4.191736 2.160926 3.658457 0.000000 0.4335397 0.1700326 0.1507313 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= 885 885 885 885 885 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1022.02045562512 -1021.69857246988 0.321883155248 -1022.29233032718 -0.593757857301 -1022.49262265249 -0.200292325314 -1022.50830577267 -0.015683120176 -1022.51162066746 -0.003314894791 -1022.51220219031 -0.000581522855 -1022.51222654500 -0.000024354688 -1022.51222919212 -0.000002647122 -1022.51222939887 -0.000000206750 -1022.51222941637 -0.000000017500 -1022.51222941760 -0.000000001222 -1022.51222941766 -0.000000000065 -1022.51222942 13 1.003640884205e+03 -5.030671405373e+03 1.695482140180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072143289 LenY= 1071348517 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. PT17813.100S Fri Jun 21 13:45:12 2024 -24.69805 -19.02321 -14.28665 -10.39960 -10.39854 -10.23428 -10.17867 -10.15071 -10.14881 -10.14603 -1.29910 -1.29410 -1.21233 -1.21136 -1.20860 -1.20720 -1.03648 -0.94316 -0.87074 -0.77907 -0.74266 -0.69495 -0.69378 -0.63712 -0.60119 -0.58444 -0.57808 -0.57759 -0.57494 -0.56566 -0.54967 -0.51615 -0.51411 -0.51396 -0.47985 -0.47173 -0.46932 -0.46262 -0.45834 -0.45599 -0.45393 -0.43484 -0.43082 -0.42774 -0.41505 -0.41193 -0.40720 -0.40377 -0.39915 -0.39171 -0.38439 -0.36326 -0.35215 -0.33664 -0.32376 -0.31717 -0.30951 -0.23645 -0.21429 -0.20712 -0.02881 0.00587 0.00640 0.00716 0.01435 0.02163 0.02397 0.02531 0.02561 0.02811 0.03294 0.04387 0.05126 0.06224 0.06639 0.06748 0.06971 0.07115 0.07139 0.07269 0.07309 0.08112 0.08348 0.08579 0.09118 0.09420 0.10041 0.10216 0.10705 0.11266 0.11794 0.12118 0.12311 0.12943 0.13086 0.13202 0.14085 0.14683 0.15133 0.15670 0.15912 0.16294 0.16751 0.16794 0.17645 0.17726 0.18250 0.18605 0.18967 0.19147 0.19783 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-908.4747 -6365.9556 -59.6502 -549.1050 -91.3112 -85.8410 -519.5787 -304.2672 -869.4164 -1996.3795 -1432.4558 -115.9898 -135.2047 151.2644 GINC-G9NODEN3 G1JESUS 21-Jun-2024 0 Title 0 1 Version=EM64L-G16RevB.01 HF=-1022.5122294 RMSD=1.664e-08 Dipole=0.4133002,1.1728423,4.0775629 Quadrupole=-8.4622504,-1.6907893,10.1530397,0.2477212,-16.1844875,-2.3017805 PG=C01 [X(C7H10Cs1F6N1O1)] 0 -1.258947 -0.08534 -1.186205 0 -1.329877 -0.707292 -3.55441 0 -0.191812 0.211669 -4.002751 0 -2.048941 -0.844703 -4.367664 0 -0.907051 -1.688567 -3.329932 0 0.404791 0.475429 -3.125851 0 -0.592594 1.145426 -4.405996 0 0.700289 -0.446418 -5.058465 0 0.088108 -0.759992 -5.913768 0 1.154505 -1.355709 -4.652185 0 -2.053686 -0.263544 -2.240293 0 -3.103699 -1.399716 -1.912472 0 -2.869904 1.059027 -2.51588 0 1.810795 0.471928 -5.558872 0 1.361724 1.398367 -5.948944 0 2.447046 0.761015 -4.716987 0 -1.794232 0.4372 1.474959 0 2.658413 -0.214094 -6.544126 0 2.114006 -0.450802 -7.367909 0 3.406417 0.395976 -6.856431 0 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