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) 354.97886279999994 0 1 AuxInfo=1/0/N:3,8,2,16,12,13,11,24,26,23,25,20,1,21,22;19/E:(5,6)(8,9,10,11)(14,15);/CRV:13-1,14.1,15.1;/rA:26nOCCHHHHCHHCCCHHCHHCsNO1O1FFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s8;s16;s16;s1;s16;s20;s20;s13;s12;s13;s12;/rC:-1.3149,-.2642,-1.1926;-1.4156,-.7332,-3.5988;-.1908,.1238,-3.9176;-2.1237,-.7089,-4.4345;-1.0899,-1.7703,-3.4926;.4235,.1832,-3.0156;-.4894,1.1451,-4.1693;.6286,-.4577,-5.0739;.0177,-.524,-5.9772;.9567,-1.4709,-4.8241;-2.1325,-.3682,-2.2572;-3.1945,-1.4659,-1.9698;-2.9553,.938,-2.4675;-3.7022,-1.3015,-1.0204;-3.6077,.9705,-3.34;1.852,.4071,-5.3653;1.5659,1.4082,-5.6865;2.5314,.4579,-4.5186;-.8568,1.6575,.6998;2.6554,-.1704,-6.5055;3.7371,-.6823,-6.2456;2.1667,-.1086,-7.6259;-3.753,1.1901,-1.3558;-4.173,-1.5435,-2.9614;-2.1103,2.0321,-2.5423;-2.6166,-2.7083,-1.9213;/R:/0/N:3,8,2,16,12,13,11,19,24,26,23,25,20,21,22,1/E:(5,6)(9,10,11,12)(14,15)/CRV:14.1,15.1 g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3192752.1.iqtc04.q/Gau-17242.inp" -scrdir="/scratch/3192752.1.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 12 1 1 133 14 16 16 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 132.9054290 14.0030740 15.9949146 15.9949146 18.9984033 18.9984033 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 0 1 1 0 2 0 0 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 14 15 17 18 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 16 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 20 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 21 22 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 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 19 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 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 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 20 7 No pseudopotential on this center. 21 8 No pseudopotential on this center. 22 8 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 -0.0331782433 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 0 354.97886279999994 AuxInfo=1/0/N:3,8,2,16,12,13,11,24,26,23,25,20,1,21,22;19/E:(5,6)(8,9,10,11)(14,15);/CRV:13-1,14.1,15.1;/rA:26nOCCHHHHCHHCCCHHCHHCsNO1O1FFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s8;s16;s16;s1;s16;s20;s20;s13;s12;s13;s12;/rC:-1.3149,-.2642,-1.1926;-1.4156,-.7332,-3.5988;-.1908,.1238,-3.9176;-2.1237,-.7089,-4.4345;-1.0899,-1.7703,-3.4926;.4235,.1832,-3.0156;-.4894,1.1451,-4.1693;.6286,-.4577,-5.0739;.0177,-.524,-5.9772;.9567,-1.4709,-4.8241;-2.1325,-.3682,-2.2572;-3.1945,-1.4659,-1.9698;-2.9553,.938,-2.4675;-3.7022,-1.3015,-1.0204;-3.6077,.9705,-3.34;1.852,.4071,-5.3653;1.5659,1.4081,-5.6865;2.5314,.4579,-4.5186;-.8568,1.6575,.6998;2.6554,-.1704,-6.5055;3.7371,-.6823,-6.2456;2.1667,-.1086,-7.6259;-3.753,1.1901,-1.3558;-4.173,-1.5435,-2.9614;-2.1103,2.0321,-2.5423;-2.6166,-2.7083,-1.9213;/R:/0/N:3,8,2,16,12,13,11,19,24,26,23,25,20,21,22,1/E:(5,6)(9,10,11,12)(14,15)/CRV:14.1,15.1 0.000000 2.453550 0.000000 2.973153 1.528460 0.000000 3.370688 1.095571 2.167164 0.000000 2.758395 1.092231 2.139315 1.755678 0.000000 2.558393 2.135887 1.092864 3.049071 2.516746 0.000000 3.395350 2.170565 1.093448 2.485675 3.052585 1.757698 0.000000 4.344965 2.535820 1.531858 2.836713 2.678905 2.165478 2.153453 0.000000 4.973457 2.784726 2.169100 2.645696 2.992198 3.071725 2.512277 1.092474 0.000000 4.450155 2.770088 2.163674 3.197070 2.459945 2.508179 3.059961 1.093810 1.762885 0.000000 1.346317 1.564375 2.601807 2.203835 2.139912 2.722549 2.940461 3.945336 4.299574 4.165153 0.000000 2.362396 2.520922 3.917046 2.791844 2.615473 4.111299 4.355792 5.026689 5.221544 5.037810 1.554141 0.000000 2.400342 2.538413 3.226192 2.696847 3.444633 3.505159 3.003307 4.646056 4.826425 5.163363 1.558009 2.466545 0.000000 2.608582 3.492807 4.770222 3.807733 3.627030 4.817264 5.120902 5.991506 6.245941 6.016819 2.205555 1.089103 2.769003 0.000000 3.375337 2.788330 3.567324 2.494086 3.724839 4.120100 3.231429 4.795042 4.725660 5.384855 2.267341 2.825667 1.089962 3.248324 0.000000 5.281227 3.885613 2.519757 4.232955 4.111345 2.758981 2.730783 1.526316 2.146124 2.149709 5.112549 6.364336 5.638216 7.255794 5.850433 0.000000 5.593772 4.222875 2.804339 4.434188 4.687088 3.152613 2.568079 2.176078 2.492874 3.066494 5.347297 6.688406 5.569910 7.540999 5.697650 1.089515 0.000000 5.135949 4.224186 2.807724 4.799839 4.373993 2.603469 3.117623 2.183448 3.067590 2.508619 5.248719 6.556189 5.877235 7.361444 6.272221 1.086782 1.788595 0.000000 2.735768 4.950385 4.910866 5.793625 5.420418 4.197310 4.909797 6.325873 7.078587 6.602262 3.804573 4.727322 3.866932 4.450969 4.935565 6.759253 6.834950 6.336546 0.000000 6.633158 5.033741 3.858067 5.236287 5.066033 4.157638 4.132578 2.498011 2.713201 2.720984 6.404042 7.514789 7.001023 8.472572 7.109747 1.509646 2.085614 2.087543 8.221570 0.000000 7.157484 5.792912 4.636530 6.134247 5.662367 4.707645 5.051076 3.329538 3.732346 3.220663 7.103395 8.181845 7.854130 9.111977 8.069674 2.348452 3.065410 2.395022 8.649739 1.224559 0.000000 7.316616 5.425884 4.400381 5.380768 5.518239 4.937494 4.535934 3.000087 2.740227 3.342133 6.882878 7.910492 7.344355 8.916232 7.271641 2.339938 2.534367 3.179509 9.032119 1.223942 2.168071 0.000000 2.843665 3.767489 4.515475 3.967291 4.519105 4.605647 4.309211 5.978162 6.205973 6.425881 2.422177 2.782747 1.391325 2.514645 2.001627 6.935839 6.862436 7.073484 3.582196 8.332994 9.138810 8.720331 0.000000 3.596332 2.943830 4.421781 2.658263 3.136702 4.910360 4.717707 5.356941 5.262761 5.457927 2.457788 1.395226 2.807952 2.011844 2.604436 6.773800 7.005205 7.167971 5.886235 7.814937 8.607934 8.000518 3.197957 0.000000 2.779849 3.040685 3.036098 3.330698 4.050018 3.172173 2.462015 4.484450 4.781310 5.185027 2.417266 3.706642 1.384379 3.995365 2.001347 5.129375 4.877496 5.284914 3.496145 6.578060 7.434722 6.979908 2.194310 4.149080 0.000000 2.863330 2.856113 4.229679 3.249080 2.383153 4.335891 4.942373 5.053185 5.306658 4.767171 2.413099 1.371022 3.702484 1.992248 4.065497 6.444771 6.972383 6.578201 5.387704 7.432991 7.948121 7.885449 4.099861 2.204700 4.807584 0.000000 0.3659545 0.1471612 0.1179971 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= 882 882 882 882 882 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -972.658179210672 -972.603047704427 0.055131506245 -972.666824663819 -0.063776959393 -971.534872705124 1.131951958695 -973.107995013645 -1.573122308520 -973.112877735067 -0.004882721422 -973.142019840045 -0.029142104978 -973.144180156951 -0.002160316906 -973.144719593577 -0.000539436626 -973.144852969846 -0.000133376269 -973.144941190599 -0.000088220752 -973.144944602117 -0.000003411518 -973.144944716079 -0.000000113962 -973.144944733500 -0.000000017421 -973.144944739101 -0.000000005602 -973.144944739 15 9.543902541108e+02 -4.677326887917e+03 1.556276516103e+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. PT20102.800S Fri Jun 21 13:51:54 2024 -19.16311 -19.01734 -14.54762 -10.31388 -10.30491 -10.22622 -10.21267 -10.17809 -10.16091 -10.15233 -1.24201 -1.23006 -1.22994 -1.18614 -1.17489 -1.05799 -1.03556 -0.92882 -0.83277 -0.77290 -0.73679 -0.68192 -0.67979 -0.61169 -0.59632 -0.57108 -0.54374 -0.54187 -0.53875 -0.53098 -0.52723 -0.52389 -0.51945 -0.51357 -0.51256 -0.51092 -0.50134 -0.48081 -0.44996 -0.43582 -0.42751 -0.41561 -0.41263 -0.40596 -0.40225 -0.39462 -0.38654 -0.37558 -0.36648 -0.35492 -0.34011 -0.33088 -0.32533 -0.32129 -0.31709 -0.30581 -0.29919 -0.20375 -0.20111 -0.07542 -0.03083 -0.00077 0.00264 0.00491 0.01358 0.01642 0.01900 0.02150 0.02287 0.02944 0.03485 0.04361 0.04830 0.05156 0.05785 0.06316 0.06372 0.06772 0.07010 0.07055 0.07135 0.07220 0.07467 0.08047 0.08256 0.08650 0.08673 0.09262 0.09422 0.09951 0.10145 0.11079 0.11340 0.11730 0.12055 0.12115 0.12895 0.13435 0.13867 0.14542 0.14838 0.15397 0.15670 0.15995 0.16299 0.16739 0.17134 0.17264 0.17781 0.18119 0.18644 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