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) 204.2035 0 3 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:-9.1421,-.4124,.0085;-7.7503,-.4704,.02;-6.9985,.7166,.0145;-7.6118,2.0128,-.0029;-9.0257,2.0267,-.0142;-9.7682,.8487,-.0086;-6.8793,3.2662,-.0092;-5.4278,3.2968,.0026;-4.5936,2.1304,.0203;-3.1908,2.2097,.0307;-2.601,1.291,.044;-2.5645,3.454,.0242;-3.3617,4.6145,.0071;-4.752,4.5388,-.0034;-9.7313,-1.3292,.0127;-7.2346,-1.4326,.0334;-9.5134,3.0002,-.0274;-10.8589,.907,-.0177;-1.4768,3.5228,.0322;-2.8822,5.5959,.0019;-5.365,5.4388,-.0165;-5.2607,.5129,.0304;-7.5331,4.3781,-.0251; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-8875.inp" -scrdir="/scratch/" nprocshared=24 mem=20GB chk=TX_triplet_eq.chk #p b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=aceto 1/38=1,40=2,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2203,72=2,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=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 -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 /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) -0.0580984186 PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 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:-9.1421,-.4124,.0085;-7.7503,-.4704,.02;-6.9985,.7166,.0145;-7.6118,2.0128,-.0029;-9.0257,2.0267,-.0142;-9.7682,.8487,-.0086;-6.8793,3.2662,-.0092;-5.4278,3.2968,.0026;-4.5936,2.1304,.0203;-3.1908,2.2097,.0307;-2.601,1.291,.044;-2.5645,3.454,.0242;-3.3617,4.6145,.0071;-4.752,4.5388,-.0034;-9.7313,-1.3292,.0127;-7.2346,-1.4327,.0334;-9.5134,3.0002,-.0274;-10.8589,.907,-.0177;-1.4768,3.5228,.0322;-2.8822,5.5959,.0019;-5.3649,5.4388,-.0165;-5.2607,.5129,.0304;-7.5331,4.3781,-.0251; 0.000000 1.393053 0.000000 2.422682 1.405070 0.000000 2.867593 2.487186 1.434071 0.000000 2.441903 2.804177 2.413832 1.413988 0.000000 1.408058 2.411004 2.772909 2.450497 1.392428 0.000000 4.318869 3.836952 2.552529 1.451833 2.478664 3.766992 0.000000 5.249124 4.425601 3.020682 2.533483 3.815522 4.983151 1.451805 0.000000 5.210968 4.090082 2.789699 3.020619 4.433462 5.331024 2.552522 1.434151 0.000000 6.503272 5.288799 4.089974 4.425506 5.837914 6.716781 3.836990 2.487327 1.405035 0.000000 6.759308 5.442258 4.434980 5.062795 6.466976 7.181021 4.712571 3.466436 2.162335 1.091845 0.000000 7.629775 6.503341 5.210952 5.249154 6.617121 7.660409 4.319010 2.867755 2.422658 1.393089 2.163420 0.000000 7.660391 6.716840 5.331026 4.983216 6.227209 7.431292 3.767126 2.450551 2.772816 2.411003 3.409682 1.408073 0.000000 6.617150 5.838027 4.433545 3.815662 4.957353 6.227248 2.478835 1.413997 2.413770 2.804194 3.895887 2.441945 1.392421 0.000000 1.089896 2.159211 3.413748 3.957462 3.429359 2.178338 5.408595 6.318235 6.193962 7.436535 7.596590 8.616434 8.712039 7.695939 0.000000 2.163352 1.091781 2.162273 3.466232 3.895805 3.409623 4.712505 5.062901 4.435110 5.442277 5.374797 6.759380 7.181070 6.467069 2.498980 0.000000 3.432894 3.893102 3.397247 2.142800 1.088948 2.166598 2.647611 4.096445 4.996352 6.372077 7.120983 6.963938 6.360078 5.003868 4.335074 4.984677 0.000000 2.165362 3.400315 3.865186 3.430209 2.148073 1.092291 4.626389 5.933620 6.383723 7.778057 8.267047 8.676758 8.363834 7.105211 2.504554 4.314162 2.488361 0.000000 8.616420 7.436584 6.193923 6.318251 7.695906 8.712049 5.408738 3.957625 3.413732 2.159252 2.499034 1.089898 2.178382 3.429410 9.574978 7.596645 8.053834 9.740065 0.000000 8.676700 7.778092 6.383704 5.933650 7.105110 8.363775 4.626458 3.430187 3.865097 3.400372 4.314296 2.165444 1.092295 2.147971 9.740017 8.267087 7.121224 9.252783 2.504718 0.000000 6.964392 6.372561 4.996815 4.097060 5.004357 6.360583 2.648217 2.142968 3.397302 3.893065 4.984708 3.432724 2.166306 1.088892 8.054287 7.121397 4.812124 7.121822 4.334854 2.487803 0.000000 3.990147 2.676710 1.749767 2.789021 4.058166 4.520118 3.194116 2.789083 1.749724 2.676486 2.771254 3.989988 4.519972 4.058118 4.835275 2.771489 4.927030 5.612215 4.835090 5.612075 4.927219 0.000000 5.053534 4.853592 3.700519 2.366711 2.785161 4.177585 1.289961 2.366909 3.700697 4.853939 5.819045 5.054107 4.178236 2.785820 6.116110 5.818707 2.412494 4.807212 6.116713 4.807823 2.413738 4.484078 0.000000 1.2153855 0.4223181 0.3134141 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 -973.199491737596 -973.328207412375 -0.128715674779 -973.471862756512 -0.143655344137 -972.615670280775 0.856192475737 -973.467904864514 -0.852234583739 -973.617328031217 -0.149423166703 -973.637745385852 -0.020417354635 -973.648558743294 -0.010813357442 -973.651822777309 -0.003264034015 -973.652513000228 -0.000690222919 -973.652688255736 -0.000175255509 -973.652777536706 -0.000089280970 -973.652787496343 -0.000009959637 -973.652788525417 -0.000001029073 -973.652788898178 -0.000000372762 -973.652788947476 -0.000000049298 -973.652788966790 -0.000000019314 -973.652788972667 -0.000000005877 -973.652788973946 -0.000000001279 -973.652788974217 -0.000000000271 -973.652788974287 -0.000000000071 -973.652788974260 0.000000000028 -973.652788974281 -0.000000000021 -973.652788974294 -0.000000000013 -973.652788974279 0.000000000014 -973.652788974311 -0.000000000032 -973.652788974306 0.000000000005 -973.652788974 27 2.0077 9.688936134141e+02 -4.264403487436e+03 1.331410801236e+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. 2.0077 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 0.01263 -0.00295 0.01028 -0.00398 0.00687 0.00434 0.01346 -0.00397 0.01030 -0.00295 -0.00056 0.01265 0.00434 0.00688 -0.00206 -0.00056 -0.00153 -0.00119 -0.00206 -0.00119 -0.00153 0.08218 0.09134 7.09987 -1.65579 5.77755 -2.23457 3.86139 2.43754 7.56426 -2.23425 5.78852 -1.65939 -1.24288 7.11009 2.43761 3.86616 -4.59831 -1.24264 -3.42195 -2.66020 -4.60369 -2.66162 -3.42453 14.11393 -27.68476 2.53341 -0.59083 2.06157 -0.79735 1.37784 0.86977 2.69912 -0.79723 2.06549 -0.59211 -0.44349 2.53706 0.86980 1.37954 -1.64079 -0.44340 -1.22104 -0.94923 -1.64271 -0.94973 -1.22196 5.03620 -9.87861 2.36826 -0.55231 1.92718 -0.74537 1.28802 0.81308 2.52317 -0.74526 1.93084 -0.55351 -0.41458 2.37167 0.81310 1.28961 -1.53383 -0.41450 -1.14144 -0.88735 -1.53563 -0.88782 -1.14230 4.70790 -9.23464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.070538 -0.017143 -0.088633 -0.050633 -0.044972 -0.045947 -0.151368 -0.037793 -0.084975 -0.013330 0.006597 -0.066613 -0.042710 -0.041822 -0.004877 -0.001812 0.002784 0.010750 0.013598 -0.002441 0.003767 -0.981439 -0.853338 -0.068334 -0.017754 -0.084217 -0.039588 -0.046638 -0.043740 -0.130357 -0.052492 -0.088058 -0.021572 -0.000372 -0.072431 -0.047026 -0.049873 0.007437 0.008034 0.004591 -0.006603 -0.011039 0.006591 0.003604 -1.000474 -0.863030 0.138871 0.034898 0.172851 0.090221 0.091610 0.089687 0.281725 0.090285 0.173033 0.034902 -0.006225 0.139044 0.089737 0.091695 -0.002560 -0.006222 -0.007376 -0.004147 -0.002559 -0.004150 -0.007371 1.981913 1.716368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.002726 0.005032 0.000433 0.005209 0.005247 0.001847 -0.018926 -0.001950 -0.001655 0.002912 -0.003633 0.000495 0.000029 0.003469 0.010663 0.001050 -0.000450 0.000069 0.000384 0.007415 -0.001019 0.016923 0.008563 -0.001669 -0.000453 -0.002081 -0.001149 -0.001105 -0.001072 -0.003412 -0.001066 -0.002023 -0.000426 0.000136 -0.001644 -0.001060 -0.001105 -0.000121 0.000025 0.000085 0.000116 0.000125 -0.000054 0.000101 -0.023923 -0.021036 0.002023 0.000552 0.002486 0.001320 0.001373 0.001311 0.003831 0.001288 0.002479 0.000551 -0.000084 0.001961 0.001254 0.001304 -0.000012 -0.000128 -0.000118 0.000025 0.000081 -0.000040 -0.000106 0.028803 0.024732 0.8282 -0.5603 0.0119 0.5604 0.8282 -0.0036 -0.0078 0.0097 0.9999 -0.0724 -0.0665 0.1389 -9.716 -8.923 18.64 -3.467 -3.184 6.651 -3.241 -2.977 6.217 1 C 13 -0.6852 0.7282 -0.0124 0.7283 0.6853 -0.001 -0.0078 0.0097 0.9999 -0.0225 -0.0124 0.0349 -3.019 -1.665 4.684 -1.077 -0.594 1.671 -1.007 -0.555 1.562 2 C 13 0.9948 -0.101 0.0089 0.1011 0.9948 -0.0088 -0.0079 0.0097 0.9999 -0.0887 -0.0842 0.1729 -11.902 -11.298 23.2 -4.247 -4.031 8.278 -3.97 -3.769 7.739 3 C 13 0.9291 -0.3697 0.0109 0.3698 0.9291 -0.0063 -0.0078 0.0099 0.9999 -0.0527 -0.0375 0.0902 -7.074 -5.035 12.11 -2.524 -1.797 4.321 -2.36 -1.68 4.039 4 C 13 -0.6492 0.7605 -0.0123 0.7605 0.6493 -4.0E-4 -0.0077 0.0096 0.9999 -0.0511 -0.0405 0.0916 -6.862 -5.434 12.296 -2.449 -1.939 4.388 -2.289 -1.812 4.102 5 C 13 0.8689 -0.4948 0.0116 0.4949 0.8689 -0.0046 -0.0078 0.0097 0.9999 -0.047 -0.0427 0.0897 -6.309 -5.729 12.038 -2.251 -2.044 4.295 -2.104 -1.911 4.015 6 C 13 0.8619 0.5071 0.0022 -0.507 0.8619 -0.0125 -0.0083 0.0097 0.9999 -0.1625 -0.1193 0.2818 -21.807 -16.006 37.814 -7.781 -5.711 13.493 -7.274 -5.339 12.613 7 C 13 0.1287 0.9917 -0.008 0.9917 -0.1286 0.0096 -0.0085 0.0091 0.9999 -0.0528 -0.0376 0.0903 -7.079 -5.039 12.118 -2.526 -1.798 4.324 -2.361 -1.681 4.042 8 C 13 0.3957 0.9183 -0.0056 0.9183 -0.3957 0.011 -0.0079 0.0095 0.9999 -0.0888 -0.0843 0.1731 -11.914 -11.31 23.225 -4.251 -4.036 8.287 -3.974 -3.773 7.747 9 C 13 -0.303 0.9529 -0.0114 0.953 0.3031 0.0051 -0.0083 0.0093 0.9999 -0.0225 -0.0124 0.0349 -3.02 -1.665 4.685 -1.078 -0.594 1.672 -1.007 -0.555 1.563 10 C 13 -0.0079 0.0094 0.9999 0.3924 0.9198 -0.0055 0.9198 -0.3923 0.011 -0.0062 -0.0019 0.0081 -3.322 -1.025 4.347 -1.185 -0.366 1.551 -1.108 -0.342 1.45 11 H 1 -0.0866 0.9962 -0.0099 0.9962 0.0867 0.0071 -0.008 0.0093 0.9999 -0.0725 -0.0666 0.1391 -9.728 -8.935 18.663 -3.471 -3.188 6.659 -3.245 -2.98 6.225 12 C 13 -0.0089 0.9999 -0.0092 0.9999 0.009 0.0079 -0.008 0.0092 0.9999 -0.047 -0.0427 0.0898 -6.312 -5.732 12.045 -2.252 -2.045 4.298 -2.105 -1.912 4.018 13 C 13 -0.3487 0.9372 -0.0113 0.9372 0.3488 0.0044 -0.008 0.009 0.9999 -0.0512 -0.0405 0.0917 -6.868 -5.44 12.307 -2.451 -1.941 4.392 -2.291 -1.814 4.105 14 C 13 0.866 -0.4999 0.0116 -0.0078 0.0096 0.9999 0.5 0.866 -0.0044 -0.011 -0.0026 0.0136 -5.887 -1.365 7.252 -2.101 -0.487 2.588 -1.964 -0.455 2.419 15 H 1 -0.0079 0.0096 0.9999 0.9945 -0.1047 0.0088 0.1048 0.9945 -0.0087 -0.0062 -0.0019 0.0081 -3.321 -1.026 4.346 -1.185 -0.366 1.551 -1.108 -0.342 1.45 16 H 1 -0.008 0.0095 0.9999 0.9734 0.2292 0.0056 -0.2291 0.9733 -0.0111 -0.0074 0.0027 0.0047 -3.936 1.429 2.507 -1.405 0.51 0.895 -1.313 0.477 0.836 17 H 1 -0.0039 0.9999 -0.0098 -0.0078 0.0098 0.9999 1.0 0.004 0.0078 -0.0066 -0.0041 0.0108 -3.523 -2.213 5.737 -1.257 -0.79 2.047 -1.175 -0.738 1.914 18 H 1 -0.0155 0.9998 -0.0093 -0.008 0.0092 0.9999 0.9998 0.0156 0.0078 -0.011 -0.0026 0.0136 -5.894 -1.366 7.259 -2.103 -0.487 2.59 -1.966 -0.456 2.421 19 H 1 0.8718 -0.4897 0.0113 -0.0079 0.0091 0.9999 0.4898 0.8718 -0.0041 -0.0066 -0.0042 0.0108 -3.525 -2.214 5.74 -1.258 -0.79 2.048 -1.176 -0.739 1.915 20 H 1 -0.0082 0.0089 0.9999 0.6783 0.7348 -0.001 0.7347 -0.6783 0.0121 -0.0074 0.0027 0.0047 -3.934 1.421 2.513 -1.404 0.507 0.897 -1.312 0.474 0.838 21 H 1 -0.5065 0.8622 -0.0123 0.8622 0.5066 0.002 -0.008 0.0096 0.9999 -1.0108 -0.9716 1.9824 -41.443 -39.833 81.276 -14.788 -14.213 29.001 -13.824 -13.287 27.111 22 S 33 PT2874.500S 2026-08-18T20:47:35.000 -10.22085 -10.22083 -10.21658 -10.21657 -10.21315 -10.21315 -10.20153 -10.20153 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2.74929 2.75794 2.78013 2.81262 2.82188 2.97143 3.05244 3.32206 3.41926 3.45189 3.54339 3.2232 -5.4816 0.0797 6.3595 -115.3570 -111.0944 -96.6465 52.0821 -0.4093 0.1378 -7.6577 -3.3951 11.0528 52.0821 -0.4093 0.1378 1778.2035 -655.5368 -2.3849 766.6272 -603.0359 1.5888 597.2378 -200.6377 -0.0019 -0.8483 -22939.1448 -4355.8239 -105.7341 6162.9326 -4.3004 4000.6900 1.8727 8.1684 -1.1494 -6275.7114 -4215.7715 -738.2818 5.6431 -3.1830 1057.2436 GINC-KIMIK2198 ASOLE 2026-08-18T00:00:00.000 0 Title Card Required 0 3 Version=AM64L-G16RevA.03 HF=-973.652789 S2=2.007674 S2-1=0. 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