Gaussian 16 11-Apr-2022 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 128.0251128 0 1 AuxInfo=1/0/N:1,2,3,5,6,7,8,4/E:(2,3)(4,5,6,7)/CRV:1.3,8.1/rA:10nC3CCO1FFFFHH/rB:s1;s1;s1;s2;s2;s3;s3;s3;s2;/rC:4.8334,-1.4226,1.8302;5.417,-.4328,2.8529;3.3401,-1.2296,1.474;5.5037,-2.2989,1.3653;4.9808,.8319,2.592;4.937,-.7895,4.0866;3.2672,-.2508,.5178;2.8488,-2.3755,.9466;2.7283,-.9335,2.329;6.5073,-.4541,2.8667; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/2379550.1.iqtc09.q/Gau-20386.inp" -scrdir="/scratch/2379550.1.iqtc09.q/" chk=COR2.chk 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 12 12 12 16 19 19 19 19 1 1 12.0000000 12.0000000 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 0 0 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 (Enter /aplic/Gaussian/g16b01_iqtc09/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= 345 RedAO= T EigKep= 9.98D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 (5D, 7F) 9 10 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 1 2 3 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 4 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 5 6 7 8 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 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 10 10 10 1.00e+00 60 F Grimme-D3 -0.0068328965 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 0 128.0251128 AuxInfo=1/0/N:1,2,3,5,6,7,8,4/E:(2,3)(4,5,6,7)/CRV:1.3,8.1/rA:10nC3CCO1FFFFHH/rB:s1;s1;s1;s2;s2;s3;s3;s3;s2;/rC:4.8334,-1.4226,1.8302;5.417,-.4328,2.8529;3.3401,-1.2296,1.474;5.5037,-2.2989,1.3653;4.9808,.8319,2.592;4.937,-.7895,4.0866;3.2672,-.2508,.5178;2.8488,-2.3755,.9466;2.7283,-.9335,2.329;6.5073,-.4541,2.8667; 0.000000 1.538280 0.000000 1.547265 2.617220 0.000000 1.197194 2.388057 2.415829 0.000000 2.384292 1.363061 2.862053 3.402954 0.000000 2.345844 1.370989 3.093412 3.163074 2.205594 0.000000 2.355554 3.179298 1.370311 3.148804 2.900160 3.976781 0.000000 2.372242 3.742193 1.353742 2.688840 4.188074 4.090895 2.207549 0.000000 2.217979 2.784657 1.092238 3.239700 2.873896 2.826287 2.009228 2.001188 0.000000 2.194112 1.090544 3.545669 2.581586 2.014812 2.016601 4.007094 4.556655 3.846998 0.000000 2.9751053 1.4991357 1.2655101 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= 393 393 393 393 393 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -590.250256998462 -590.244595676650 0.005661321812 -590.350191389179 -0.105595712529 -590.356981039587 -0.006789650408 -590.358994412647 -0.002013373060 -590.359057965899 -0.000063553252 -590.359062172953 -0.000004207054 -590.359062304226 -0.000000131272 -590.359062337886 -0.000000033661 -590.359062340744 -0.000000002857 -590.359062340903 -0.000000000160 -590.359062340928 -0.000000000025 -590.359062341 12 5.879748423318e+02 -2.210446139634e+03 6.263156928262e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1703619129 LenY= 1703462663 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. PT499.900S Mon Apr 11 09:48:06 2022 -10.37033 -10.36682 -10.31715 -1.29027 -1.28249 -1.23310 -1.22591 -1.11159 -0.79497 -0.73967 -0.64005 -0.59658 -0.59033 -0.58465 -0.57595 -0.55953 -0.51165 -0.47555 -0.46439 -0.45642 -0.45305 -0.44590 -0.43405 -0.42850 -0.40593 -0.39846 -0.30658 -0.09752 0.00418 0.01643 0.02511 0.03604 0.05314 0.06187 0.06293 0.07837 0.08407 0.09190 0.11023 0.11637 0.11834 0.12738 0.12897 0.13370 0.13961 0.15099 0.15547 0.16535 0.17671 0.18614 0.19287 0.20869 0.21215 0.21774 0.23498 0.23885 0.24853 0.25861 0.26518 0.27531 0.28000 0.28512 0.29161 0.29576 0.30936 0.31194 0.32485 0.32879 0.33666 0.35864 0.36699 0.37368 0.37934 0.38655 0.39120 0.39952 0.40505 0.41353 0.41729 0.44322 0.44721 0.46941 0.48166 0.49028 0.50091 0.51131 0.52482 0.53700 0.55588 0.56381 0.56958 0.57970 0.58701 0.59325 0.60296 0.61163 0.61690 0.63355 0.64109 0.64682 0.65984 0.67364 0.68882 0.69027 0.70545 0.72404 0.72962 0.73282 0.75717 0.76573 0.77080 0.77674 0.78865 0.80814 0.82069 0.83325 0.84617 0.87009 0.87784 0.88143 0.89890 0.91653 0.92503 0.93081 0.95871 0.98215 0.98669 1.00916 1.01916 1.04172 1.04913 1.08434 1.10091 1.12583 1.13456 1.15534 1.17210 1.18251 1.20273 1.22257 1.23523 1.25720 1.26180 1.27145 1.28543 1.29479 1.31677 1.32369 1.34490 1.36658 1.37369 1.38377 1.42082 1.43342 1.47648 1.48481 1.52079 1.55198 1.59831 1.62565 1.68236 1.74777 1.77857 1.85388 1.87226 1.88910 1.90589 1.94168 2.04012 2.05064 2.08800 2.14268 2.16513 2.18498 2.22039 2.22725 2.23002 2.24051 2.26014 2.29231 2.34141 2.35412 2.37397 2.39128 2.40922 2.42665 2.43828 2.49376 2.50838 2.54398 2.59149 2.59948 2.61159 2.65240 2.75024 2.79928 2.80571 2.81112 2.85467 2.89237 2.92033 2.94031 2.98504 3.00341 3.04141 3.07615 3.09651 3.12056 3.15924 3.17232 3.18810 3.19990 3.21447 3.23574 3.25579 3.27410 3.32588 3.34487 3.36081 3.39288 3.42135 3.42653 3.46451 3.46885 3.49291 3.50333 3.54962 3.56540 3.57874 3.57982 3.62248 3.65313 3.69727 3.74573 3.76319 3.79373 3.84359 3.88484 3.89986 3.93065 3.94332 3.95711 3.98192 4.00275 4.06924 4.09219 4.13485 4.18232 4.20953 4.25673 4.26220 4.28783 4.33092 4.37841 4.40868 4.43306 4.56043 4.60909 4.71041 4.75735 4.79189 4.80910 4.88680 4.99759 5.09405 5.11226 5.15374 5.16950 5.28203 5.29500 5.44394 5.53542 5.56140 5.56966 5.61657 5.71403 6.18172 6.40548 6.47888 6.48650 6.58914 6.82040 6.82977 6.83584 6.84529 6.85096 6.85223 6.85459 6.86271 6.87380 6.90766 6.91880 6.92425 6.94103 6.98326 6.99357 7.03989 7.09348 7.11773 7.14539 7.15470 7.17998 7.29923 7.30727 7.33067 7.36240 7.38303 7.40140 7.42735 7.44505 7.51854 7.54485 8.46284 8.47373 8.50526 8.51566 8.55216 8.56005 8.60430 8.63028 8.71647 8.74370 8.81578 8.82318 8.93075 8.95477 9.01800 9.03726 9.23364 9.23661 9.31564 9.34467 22.96638 23.09103 23.24786 44.24553 57.46465 57.48584 57.52340 57.56269 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C C C O F F F F H H 0.248480 0.587407 0.587271 -0.429384 -0.289408 -0.297096 -0.296741 -0.293552 0.100508 0.082517 -0.00000 0.4739 0.9480 1.6799 1.9863 -35.4746 -50.6501 -40.5404 5.5040 7.5828 -1.6530 6.7471 -8.4284 1.6813 5.5040 7.5828 -1.6530 -492.4128 149.3038 -263.4026 -227.0944 76.9050 -35.5489 -177.4191 37.1672 -91.1177 -4.0742 -4671.6947 -595.4192 -1422.5824 753.3634 -839.7107 638.3574 216.1026 -1242.0818 196.4252 -1177.3653 -1002.5510 -314.7891 61.8220 -438.5777 162.3531 GINC-G16NODER24 ROOT 11-Apr-2022 0 Title Card Required 0 1 Version=ES64L-G16RevB.01 HF=-590.3590623 RMSD=3.336e-09 Dipole=0.186437,0.3729605,0.6609404 Quadrupole=5.0163244,-6.2663133,1.2499889,4.0920766,5.6376294,-1.2289547 PG=C01 [X(C3H2F4O1)] 0 4.833422 -1.422617 1.830198 0 5.417035 -0.432825 2.852946 0 3.340129 -1.229621 1.474027 0 5.503703 -2.298901 1.365308 0 4.980757 0.83189 2.591999 0 4.936961 -0.789484 4.086613 0 3.267177 -0.250818 0.517797 0 2.848761 -2.375503 0.946647 0 2.728334 -0.933531 2.329025 0 6.507285 -0.454088 2.866665