Gaussian 16 18-Aug-2026 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 UB3LYP Gen SP #pb3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=acetonitrile,pcm,read) nosymm pop=(Orbitals=20) geom=checkpoint guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.2035 AuxInfo=1/0/N:6,13,1,12,5,14,2,10,4,8,3,9,7,23,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:23nC3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHSO1/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s10;s12;s8s13;s1;s2;s5;s6;s12;s13;s14;s3s9;s7;/rC:-9.1456,-.3853,.0081;-7.759,-.4653,.0198;-6.9823,.7096,.0147;-7.6078,1.9733,-.0023;-9.0183,2.0233,-.0139;-9.7835,.8671,-.0089;-6.8786,3.2651,-.0089;-5.3952,3.274,.0032;-4.5954,2.1128,.0205;-3.1911,2.2199,.0308;-2.5813,1.3143,.0441;-2.5864,3.4703,.0239;-3.3703,4.6369,.0067;-4.7527,4.5307,-.0034;-9.7363,-1.3034,.0123;-7.2646,-1.4386,.033;-9.4817,3.0098,-.0271;-10.873,.9284,-.018;-1.4969,3.5397,.0319;-2.894,5.6187,.0014;-5.389,5.4156,-.0168;-5.2359,.4706,.031;-7.5043,4.3294,-.0246; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-9079.inp" -scrdir="/scratch/" nprocshared=24 mem=20GB chk=TX_eq.chk #p b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=aceto 1/29=2,38=1,40=2,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2203,72=2,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=2/2 6/7=2,8=2,9=2,10=2,28=1,96=20/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 32 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 15.9949146 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 13.6000000 5.6000000 (Enter /mnt/data/applications/G16/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) 1 2 3 4 5 6 7 8 9 10 12 13 14 22 23 11 15 16 17 18 19 20 21 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 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 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 16 No pseudopotential on this center. 23 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 38 398 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=141 23 23 23 1.00e+00 60 F Grimme-D3(BJ) -0.0581024690 PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.389005 0.000000 2.424629 1.408412 0.000000 2.815641 2.443324 1.410076 0.000000 2.412047 2.789253 2.423158 1.411415 0.000000 1.405618 2.423833 2.805755 2.440794 1.386501 0.000000 4.297135 3.833009 2.557743 1.483481 2.473940 3.766847 0.000000 5.239855 4.423799 3.015817 2.566590 3.832876 5.005046 1.483436 0.000000 5.190886 4.081040 2.768818 3.015688 4.423891 5.335663 2.557654 1.410098 0.000000 6.499482 5.298614 4.080936 4.423633 5.830596 6.729863 3.832933 2.443350 1.408371 0.000000 6.780870 5.475016 4.442436 5.069681 6.476128 7.216283 4.719647 3.429318 2.166736 1.091837 0.000000 7.608500 6.499573 5.190901 5.239841 6.592713 7.653506 4.297196 2.815737 2.424630 1.389018 2.156110 0.000000 7.653534 6.729997 5.335743 5.005104 6.223378 7.439127 3.766941 2.440838 2.805712 2.423802 3.415214 1.405625 0.000000 6.592781 5.830788 4.424047 3.832996 4.947922 6.223407 2.474058 1.411429 2.423122 2.789222 3.881058 2.412081 1.386510 0.000000 1.091789 2.147691 3.411335 3.907415 3.403472 2.171205 5.388813 6.308623 6.172553 7.433297 7.618942 8.597131 8.707137 7.672956 0.000000 2.156033 1.091803 2.166806 3.429306 3.881055 3.415175 4.719788 5.069983 4.442724 5.475203 5.432506 6.781116 7.216549 6.476433 2.475531 0.000000 3.411869 3.878931 3.396978 2.141610 1.090015 2.163918 2.615625 4.095073 4.968128 6.340180 7.105949 6.910788 6.324304 4.967533 4.320962 4.970694 0.000000 2.170348 3.411904 3.896997 3.428362 2.153798 1.091242 4.627707 5.958887 6.388476 7.789818 8.300905 8.667791 8.369203 7.101717 2.504853 4.315829 2.503611 0.000000 8.597076 7.433312 6.172500 6.308580 7.672872 8.707077 5.388882 3.907517 3.411311 2.147677 2.475575 1.091795 2.171289 3.403551 9.557492 7.619102 8.002578 9.733108 0.000000 8.667796 7.789943 6.388549 5.958931 7.101656 8.369170 4.627764 3.428356 3.896959 3.411929 4.315954 2.170416 1.091247 2.153737 9.733141 8.301168 7.085486 9.255450 2.505066 0.000000 6.911105 6.340599 4.968520 4.095487 4.967826 6.324605 2.616006 2.141712 3.397013 3.878889 4.970685 3.411811 2.163796 1.089999 8.002890 7.106438 4.747392 7.085834 4.320934 2.503317 0.000000 4.002370 2.691074 1.762745 2.807991 4.088886 4.565050 3.241821 2.808080 1.762748 2.690916 2.785484 4.002277 4.564997 4.088914 4.837516 2.785825 4.947455 5.655875 4.837336 5.655829 4.947630 0.000000 4.992356 4.801693 3.657499 2.358564 2.758694 4.145189 1.234733 2.358612 3.657501 4.801770 5.773379 4.992634 4.145536 2.759033 6.059112 5.773366 2.377230 4.786946 6.059434 4.787266 2.377904 4.476554 0.000000 1.2174964 0.4226740 0.3137504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 23 MxSgA2= 23. 1 open 1 1 1 -973.621858688766 -973.618114044023 0.003744644743 -973.628644591595 -0.010530547572 -973.627408725132 0.001235866463 -973.643553773165 -0.016145048033 -973.645033530612 -0.001479757447 -973.645202733144 -0.000169202533 -973.645290381998 -0.000087648854 -973.645338472243 -0.000048090245 -973.645350869236 -0.000012396993 -973.645358069556 -0.000007200321 -973.645359810869 -0.000001741312 -973.645360102662 -0.000000291793 -973.645360170987 -0.000000068325 -973.645360182756 -0.000000011769 -973.645360184291 -0.000000001534 -973.645360184576 -0.000000000285 -973.645360184680 -0.000000000104 -973.645360184723 -0.000000000043 -973.645360184738 -0.000000000015 -973.645360185 20 2.0070 9.690661515774e+02 -4.266401010991e+03 1.332340043457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684201198 LenY= 2684128396 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. 2.0070 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C H C C C H H H H H H H S O 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 33 17 0.01290 -0.00277 0.01031 -0.00125 0.00619 0.00570 0.01197 -0.00125 0.01033 -0.00278 -0.00060 0.01291 0.00569 0.00620 -0.00214 -0.00060 -0.00152 -0.00136 -0.00214 -0.00136 -0.00153 0.08001 0.07877 7.24885 -1.55771 5.79718 -0.70381 3.47892 3.20116 6.73073 -0.70436 5.80454 -1.56044 -1.34609 7.25676 3.20060 3.48331 -4.78665 -1.34591 -3.40695 -3.04982 -4.79078 -3.05062 -3.40921 13.74103 -23.87492 2.58657 -0.55583 2.06858 -0.25114 1.24137 1.14225 2.40169 -0.25133 2.07120 -0.55681 -0.48032 2.58939 1.14206 1.24293 -1.70800 -0.48025 -1.21569 -1.08825 -1.70947 -1.08854 -1.21649 4.90314 -8.51916 2.41796 -0.51959 1.93373 -0.23477 1.16044 1.06779 2.24513 -0.23495 1.93619 -0.52051 -0.44901 2.42060 1.06761 1.16191 -1.59666 -0.44895 -1.13644 -1.01731 -1.59803 -1.01758 -1.13719 4.58351 -7.96382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.073346 -0.018551 -0.092159 -0.058731 -0.043822 -0.052282 -0.136943 -0.048698 -0.088049 -0.015088 0.006718 -0.069524 -0.049647 -0.041226 -0.005018 -0.001924 0.002116 0.011838 0.014055 -0.003031 0.003674 -0.983566 -0.732047 -0.071205 -0.019691 -0.086962 -0.050143 -0.046297 -0.050717 -0.115656 -0.060200 -0.091199 -0.023159 -0.000365 -0.075161 -0.053379 -0.048963 0.007642 0.008274 0.005037 -0.007614 -0.011431 0.007257 0.003477 -1.003013 -0.740977 0.144551 0.038241 0.179121 0.108874 0.090119 0.102998 0.252598 0.108898 0.179249 0.038246 -0.006353 0.144684 0.103027 0.090189 -0.002625 -0.006351 -0.007153 -0.004224 -0.002624 -0.004226 -0.007152 1.986579 1.473024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.002640 0.005096 0.000228 0.004092 0.005312 0.001702 -0.019156 -0.001497 -0.002096 0.003171 -0.003804 0.000475 0.000226 0.003846 0.011058 0.001008 -0.000782 -0.000022 0.000443 0.008258 -0.001663 0.017302 0.007891 -0.001735 -0.000486 -0.002149 -0.001378 -0.001082 -0.001224 -0.003063 -0.001233 -0.002098 -0.000463 0.000140 -0.001711 -0.001232 -0.001093 -0.000124 0.000025 0.000080 0.000126 0.000129 -0.000067 0.000104 -0.024019 -0.018502 0.002084 0.000598 0.002528 0.001517 0.001340 0.001498 0.003448 0.001563 0.002527 0.000601 -0.000087 0.002061 0.001461 0.001314 -0.000011 -0.000130 -0.000121 0.000033 0.000086 -0.000041 -0.000111 0.028544 0.022101 0.8285 -0.5599 0.0119 0.56 0.8285 -0.0035 -0.0078 0.0096 0.9999 -0.0752 -0.0694 0.1446 -10.085 -9.317 19.402 -3.599 -3.324 6.923 -3.364 -3.108 6.472 1 C 13 -0.6666 0.7453 -0.0123 0.7454 0.6666 -7.0E-4 -0.0077 0.0096 0.9999 -0.0243 -0.014 0.0383 -3.255 -1.878 5.133 -1.162 -0.67 1.832 -1.086 -0.626 1.712 2 C 13 0.9988 -0.0476 0.0084 0.0477 0.9988 -0.0091 -0.0079 0.0095 0.9999 -0.0922 -0.087 0.1792 -12.371 -11.671 24.042 -4.414 -4.165 8.579 -4.126 -3.893 8.019 3 C 13 0.9281 -0.3723 0.0109 0.3723 0.9281 -0.0057 -0.008 0.0093 0.9999 -0.0604 -0.0485 0.1089 -8.104 -6.51 14.613 -2.892 -2.323 5.214 -2.703 -2.171 4.874 4 C 13 -0.6217 0.7831 -0.0122 0.7832 0.6218 1.0E-4 -0.0077 0.0095 0.9999 -0.0505 -0.0396 0.0901 -6.781 -5.315 12.096 -2.42 -1.896 4.316 -2.262 -1.773 4.035 5 C 13 0.8409 -0.5411 0.0118 0.5412 0.8409 -0.0039 -0.0078 0.0097 0.9999 -0.0534 -0.0496 0.103 -7.165 -6.66 13.825 -2.557 -2.376 4.933 -2.39 -2.221 4.611 6 C 13 0.862 0.5069 0.0022 -0.5068 0.8619 -0.0127 -0.0083 0.0098 0.9999 -0.1482 -0.1044 0.2527 -19.889 -14.015 33.904 -7.097 -5.001 12.098 -6.634 -4.675 11.309 7 C 13 0.126 0.992 -0.0082 0.992 -0.1259 0.009 -0.0079 0.0093 0.9999 -0.0604 -0.0485 0.1089 -8.105 -6.511 14.616 -2.892 -2.323 5.215 -2.704 -2.172 4.875 8 C 13 0.4443 0.8959 -0.0049 0.8958 -0.4442 0.0113 -0.0079 0.0094 0.9999 -0.0923 -0.087 0.1793 -12.379 -11.679 24.059 -4.417 -4.168 8.585 -4.129 -3.896 8.025 9 C 13 -0.3271 0.9449 -0.0115 0.9449 0.3272 0.0046 -0.0081 0.0094 0.9999 -0.0243 -0.014 0.0383 -3.256 -1.878 5.134 -1.162 -0.67 1.832 -1.086 -0.626 1.712 10 C 13 -0.0079 0.0094 0.9999 0.3992 0.9169 -0.0055 0.9168 -0.3991 0.011 -0.0064 -0.002 0.0084 -3.391 -1.078 4.469 -1.21 -0.385 1.595 -1.131 -0.36 1.491 11 H 1 -0.0861 0.9962 -0.01 0.9963 0.0862 0.0071 -0.008 0.0094 0.9999 -0.0752 -0.0695 0.1447 -10.094 -9.326 19.42 -3.602 -3.328 6.929 -3.367 -3.111 6.478 12 C 13 -0.0631 0.998 -0.0098 0.998 0.0632 0.0074 -0.0081 0.0093 0.9999 -0.0534 -0.0496 0.1031 -7.167 -6.661 13.828 -2.557 -2.377 4.934 -2.391 -2.222 4.613 13 C 13 -0.3818 0.9242 -0.0116 0.9242 0.3818 0.0039 -0.008 0.0092 0.9999 -0.0506 -0.0396 0.0902 -6.786 -5.319 12.105 -2.421 -1.898 4.319 -2.263 -1.774 4.038 14 C 13 0.8651 -0.5015 0.0116 -0.0078 0.0095 0.9999 0.5016 0.8651 -0.0043 -0.0114 -0.0026 0.0141 -6.099 -1.4 7.499 -2.176 -0.5 2.676 -2.034 -0.467 2.501 15 H 1 -0.0079 0.0095 0.9999 0.9952 -0.0974 0.0088 0.0974 0.9952 -0.0086 -0.0064 -0.002 0.0084 -3.389 -1.079 4.468 -1.209 -0.385 1.594 -1.131 -0.36 1.49 16 H 1 -0.0079 0.0095 0.9999 0.9699 0.2436 0.0053 -0.2435 0.9698 -0.0111 -0.0072 0.0019 0.0052 -3.818 1.025 2.793 -1.362 0.366 0.997 -1.273 0.342 0.932 17 H 1 0.0012 1.0 -0.0097 -0.0078 0.0097 0.9999 1.0 -0.0011 0.0078 -0.0076 -0.0042 0.0118 -4.063 -2.254 6.317 -1.45 -0.804 2.254 -1.355 -0.752 2.107 18 H 1 -0.0173 0.9998 -0.0095 -0.008 0.0093 0.9999 0.9998 0.0174 0.0078 -0.0114 -0.0026 0.0141 -6.104 -1.4 7.504 -2.178 -0.5 2.678 -2.036 -0.467 2.503 19 H 1 0.8742 -0.4853 0.0115 -0.008 0.0093 0.9999 0.4854 0.8743 -0.0043 -0.0076 -0.0042 0.0118 -4.064 -2.255 6.319 -1.45 -0.805 2.255 -1.356 -0.752 2.108 20 H 1 -0.0082 0.0091 0.9999 0.6859 0.7277 -0.001 0.7276 -0.6859 0.0122 -0.0072 0.0019 0.0052 -3.817 1.019 2.798 -1.362 0.364 0.998 -1.273 0.34 0.933 21 H 1 -0.5066 0.8621 -0.0123 0.8621 0.5067 0.0021 -0.008 0.0095 0.9999 -1.0136 -0.9735 1.987 -41.556 -39.911 81.467 -14.828 -14.241 29.069 -13.862 -13.313 27.174 22 S 33 PT2290.300S 2026-08-18T20:51:24.000 -10.21581 -10.21580 -10.21555 -10.21555 -10.21278 -10.21278 -10.19863 -10.19863 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