Gaussian 16 9-Aug-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X GenECP SP #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) sp temperature=403.15 empiricaldispersion=gd3 geom=checkpoint guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:13,1,2,6,3,5,4,12/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:16nC3C3C3C3C3C3HHHHHH2CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s13;s13;s13;/rC:.6151,-1.3109,-.048;2.0037,-1.3357,-.1573;2.7285,-.1428,-.1301;2.034,1.0455,.007;.6563,1.0992,.1171;-.059,-.0994,.0888;.0562,-2.239,-.0698;2.5229,-2.2816,-.2636;3.81,-.1524,-.2145;.1399,2.0474,.2231;-1.1399,-.0863,.1732;2.7464,2.2301,.0344;3.4013,3.3397,.0547;4.0769,3.2929,-.7958;2.6472,4.1172,-.0415;3.9158,3.3586,1.0121; g16 Output=Ph_rad_CH4_d_sCH_2_7ts_r_qzvpd.log nprocshared=20 mem=80GB oldchk=Ph_rad_CH4_d_sCH_2_7ts_r chk=Ph_rad_CH4_d_sCH_2_7ts_r_qzvpd #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/29=2,38=1,112=403150,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=2101,72=12,74=-55,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,7=200,8=3,13=1,38=6,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 sp qzvpd Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/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) 7 8 9 10 11 12 14 15 16 S 4 1.00 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.00 5.9853725000e-01 1.0000000000e+00 S 1 1.00 2.1397624000e-01 1.0000000000e+00 S 1 1.00 8.0316286000e-02 1.0000000000e+00 P 1 1.00 2.2920000000e+00 1.0000000000e+00 P 1 1.00 8.3800000000e-01 1.0000000000e+00 P 1 1.00 2.9200000000e-01 1.0000000000e+00 P 1 1.00 8.4063199228e-02 1.0000000000e+00 D 1 1.00 2.0620000000e+00 1.0000000000e+00 D 1 1.00 6.6200000000e-01 1.0000000000e+00 F 1 1.00 1.3970000000e+00 1.0000000000e+00 1 2 3 4 5 6 13 S 8 1.00 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.00 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.00 5.2403957464e+00 1.0000000000e+00 S 1 1.00 2.2905022379e+00 1.0000000000e+00 S 1 1.00 6.9673283006e-01 1.0000000000e+00 S 1 1.00 2.7599337363e-01 1.0000000000e+00 S 1 1.00 1.0739884389e-01 1.0000000000e+00 S 1 1.00 4.4981404899e-02 1.0000000000e+00 P 5 1.00 1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.00 4.6050725555e-01 1.0000000000e+00 P 1 1.00 1.8937530913e-01 1.0000000000e+00 P 1 1.00 7.5983791611e-02 1.0000000000e+00 D 1 1.00 1.8480000000e+00 1.0000000000e+00 D 1 1.00 6.4900000000e-01 1.0000000000e+00 D 1 1.00 2.2800000000e-01 1.0000000000e+00 D 1 1.00 7.6889830417e-02 1.0000000000e+00 F 1 1.00 1.4190000000e+00 1.0000000000e+00 F 1 1.00 4.8500000000e-01 1.0000000000e+00 G 1 1.00 1.0110000000e+00 1.0000000000e+00 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 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 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 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 16 16 16 1.00e+00 60 F Grimme-D3 -0.0003336374 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.393148 0.000000 2.416102 1.396070 0.000000 2.751141 2.387078 1.383228 0.000000 2.416081 2.796390 2.428565 1.383141 0.000000 1.393113 2.417423 2.796448 2.387093 1.396126 0.000000 1.083591 2.148570 3.396845 3.834733 3.396812 2.148490 0.000000 2.151437 1.084269 2.152809 3.373754 3.880655 3.398930 2.474695 0.000000 3.402511 2.160102 1.084818 2.153679 3.409179 3.881248 4.297149 2.488477 0.000000 3.402527 3.881214 3.409181 2.153570 1.084842 2.160189 4.297150 4.965482 4.301162 0.000000 2.151425 3.398945 3.880707 3.373749 2.152867 1.084264 2.474617 4.292647 4.965511 2.488586 0.000000 4.133762 3.647419 2.378743 1.382621 2.377902 3.646938 5.217353 4.527138 2.621044 2.619651 4.526415 0.000000 5.422294 4.884423 3.551727 2.671170 3.543856 4.878792 6.505883 5.698439 3.526232 3.512126 5.689828 1.288577 0.000000 5.808505 5.111801 3.750482 3.141516 4.164960 5.421897 6.877158 5.811558 3.504243 4.253197 6.290775 1.894501 1.087177 0.000000 5.795951 5.491936 4.261693 3.132640 3.618979 5.012010 6.863982 6.403861 4.428471 3.261962 5.661921 1.891137 1.087379 1.814516 0.000000 5.815692 5.201916 3.869647 3.146722 4.065737 5.348774 6.884726 5.948093 3.720630 4.074152 6.175025 1.896536 1.087071 1.816271 1.815147 0.000000 5.4706412 1.6762192 1.2940041 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= 892 892 892 892 892 MxSgAt= 16 MxSgA2= 16. 1 open 1 1 1 -272.013365446815 -272.030681402789 -0.017315955974 -272.048647512070 -0.017966109281 -272.048677291445 -0.000029779376 -272.048694076915 -0.000016785469 -272.048694314224 -0.000000237309 -272.048694366861 -0.000000052637 -272.048694374382 -0.000000007522 -272.048694376536 -0.000000002154 -272.048694377241 -0.000000000704 -272.048694377351 -0.000000000111 -272.048694377377 -0.000000000026 -272.048694377391 -0.000000000014 -272.048694377393 -0.000000000002 -272.048694377 14 0.7617 2.707674464157e+02 -1.156312324321e+03 3.504482283397e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10735792785 LenY= 10734990865 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. 0.7617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 13 1 1 1 -0.00577 0.02816 0.00202 0.38368 0.00186 0.02811 0.00068 0.00212 0.00656 0.00656 0.00211 -0.04041 0.23548 -0.00560 -0.00572 -0.00551 -6.49060 31.66230 2.26607 431.33253 2.08572 31.60396 3.04040 9.46283 29.33203 29.30077 9.42952 -180.64229 264.72300 -25.03612 -25.55555 -24.63095 -2.31601 11.29789 0.80859 153.91017 0.74424 11.27708 1.08489 3.37657 10.46640 10.45524 3.36469 -64.45766 94.45975 -8.93351 -9.11886 -8.78894 -2.16503 10.56141 0.75588 143.87704 0.69572 10.54195 1.01417 3.15646 9.78411 9.77368 3.14535 -60.25578 88.30209 -8.35115 -8.52441 -8.21600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.015150 -0.013792 -0.000539 -0.107711 0.075114 -0.005933 0.000836 -0.002141 0.003208 0.014318 0.006076 -0.025875 -0.073075 -0.000058 0.012092 -0.012965 0.019874 0.020292 0.066919 0.391425 -0.008438 0.012440 0.001065 0.005697 0.005466 -0.005603 -0.002484 0.143078 0.378917 -0.011144 0.026690 -0.011675 -0.035025 -0.006500 -0.066380 -0.283714 -0.066677 -0.006507 -0.001901 -0.003556 -0.008674 -0.008715 -0.003592 -0.117203 -0.305842 0.011201 -0.038781 0.024641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.004678 0.022625 -0.027310 0.470665 0.012896 0.026759 0.000229 -0.002501 -0.011172 -0.005254 0.001863 0.156938 0.398848 0.012362 -0.023866 0.015539 -0.003596 0.002158 -0.007120 0.019339 -0.010074 0.001834 -0.000197 -0.000290 -0.001727 -0.002159 -0.000621 0.003547 0.005960 -0.038731 0.005464 0.033304 0.003515 0.000109 0.011604 0.010719 0.003167 -0.000768 0.000193 0.000846 0.001875 0.000635 -0.000064 0.005469 0.010344 0.005275 -0.004608 -0.000657 0.077 -0.0696 0.9946 0.8531 -0.5117 -0.1018 0.516 0.8564 0.02 -0.0355 0.0128 0.0228 -4.77 1.714 3.056 -1.702 0.612 1.091 -1.591 0.572 1.019 1 C 13 0.8912 -0.4424 -0.0999 0.077 -0.0695 0.9946 0.4469 0.8941 0.0279 -0.0253 -0.0063 0.0316 -3.39 -0.851 4.241 -1.21 -0.304 1.513 -1.131 -0.284 1.415 2 C 13 0.0769 -0.0701 0.9946 0.939 0.3404 -0.0486 -0.3352 0.9377 0.092 -0.0677 -0.0101 0.0778 -9.091 -1.351 10.443 -3.244 -0.482 3.726 -3.032 -0.451 3.483 3 C 13 0.8534 -0.5113 -0.1018 0.077 -0.0695 0.9946 0.5156 0.8566 0.02 -0.392 -0.283 0.675 -52.604 -37.971 90.575 -18.77 -13.549 32.32 -17.547 -12.666 30.213 4 C 13 0.0765 -0.0698 0.9946 -0.14 0.9869 0.0801 0.9872 0.1454 -0.0657 -0.0677 -0.01 0.0777 -9.081 -1.343 10.424 -3.24 -0.479 3.72 -3.029 -0.448 3.477 5 C 13 0.81 -0.5773 -0.103 0.0771 -0.0693 0.9946 0.5814 0.8136 0.0116 -0.0252 -0.0063 0.0315 -3.387 -0.847 4.234 -1.209 -0.302 1.511 -1.13 -0.282 1.412 6 C 13 0.0768 -0.0699 0.9946 0.8528 -0.5122 -0.1018 0.5166 0.856 0.0203 -0.0019 7.0E-4 0.0012 -1.03 0.385 0.644 -0.367 0.138 0.23 -0.343 0.129 0.215 7 H 1 0.0762 -0.0697 0.9947 0.9571 0.2847 -0.0533 -0.2795 0.9561 0.0884 -0.0036 -0.0029 0.0065 -1.941 -1.531 3.472 -0.693 -0.546 1.239 -0.647 -0.511 1.158 8 H 1 0.078 -0.0689 0.9946 0.7409 0.6715 -0.0116 -0.6671 0.7378 0.1035 -0.0089 -0.0069 0.0158 -4.77 -3.677 8.447 -1.702 -1.312 3.014 -1.591 -1.227 2.817 9 H 1 0.0769 -0.0686 0.9947 0.2447 0.9684 0.0479 0.9666 -0.2397 -0.0912 -0.0089 -0.0069 0.0158 -4.762 -3.681 8.444 -1.699 -1.314 3.013 -1.589 -1.228 2.816 10 H 1 0.0769 -0.0695 0.9946 -0.1977 0.9767 0.0835 0.9772 0.2031 -0.0614 -0.0036 -0.0029 0.0065 -1.94 -1.53 3.469 -0.692 -0.546 1.238 -0.647 -0.51 1.157 11 H 1 0.8549 -0.5085 -0.1027 0.0788 -0.0684 0.9945 0.5128 0.8583 0.0184 -0.1197 -0.1173 0.237 -63.841 -62.585 126.426 -22.78 -22.332 45.112 -21.295 -20.876 42.171 12 H 1 0.094 -0.0697 0.9931 0.8589 -0.4988 -0.1163 0.5035 0.8639 0.013 -0.306 -0.3055 0.6115 -41.063 -40.995 82.058 -14.652 -14.628 29.28 -13.697 -13.674 27.371 13 C 13 0.7011 -0.4149 0.5799 0.2657 0.9067 0.3275 -0.6617 -0.0756 0.746 -0.0394 -0.0056 0.045 -21.025 -2.996 24.021 -7.502 -1.069 8.571 -7.013 -0.999 8.012 14 H 1 -0.0882 0.0375 0.9954 0.7989 0.5995 0.0482 -0.5949 0.7995 -0.0828 -0.0394 -0.0055 0.0449 -21.043 -2.927 23.97 -7.509 -1.045 8.553 -7.019 -0.976 7.996 15 H 1 PT15144.600S Sat Aug 9 06:28:29 2025 -10.54788 -10.53555 -0.96602 -0.84857 -0.84684 -0.78970 -0.69180 -0.68072 -0.60069 -0.53181 -0.51986 -0.49545 -0.49472 -0.47431 -0.47298 -0.44717 -0.42354 -0.41079 -0.31654 -0.31370 -0.25303 0.00811 0.01357 0.01583 0.02352 0.02870 0.04523 0.04958 0.05822 0.07790 0.08811 0.10731 0.11044 0.11643 0.12794 0.13316 0.14440 0.14546 0.14684 0.16294 0.16556 0.17203 0.17500 0.17949 0.19052 0.19216 0.19810 0.20047 0.20246 0.20396 0.20925 0.22009 0.22361 0.23086 0.24229 0.24599 0.24817 0.25009 0.25708 0.26047 0.26895 0.27424 0.27527 0.27826 0.28835 0.29465 0.29968 0.30555 0.30578 0.30652 0.31512 0.32145 0.32211 0.32792 0.33909 0.34417 0.34614 0.35243 0.35516 0.35776 0.35970 0.36505 0.36727 0.37561 0.38119 0.39085 0.39197 0.39548 0.40041 0.40197 0.41852 0.42036 0.42970 0.43467 0.44448 0.44993 0.45304 0.46359 0.46500 0.46785 0.47072 0.47670 0.48520 0.49244 0.50020 0.50600 0.51153 0.52004 0.52666 0.53453 0.54726 0.55101 0.55262 0.55883 0.56135 0.56987 0.57038 0.57878 0.58521 0.59063 0.59840 0.61818 0.62280 0.62751 0.63239 0.63634 0.64513 0.65646 0.66379 0.67651 0.68448 0.69196 0.70504 0.71026 0.73094 0.73323 0.74163 0.74964 0.75937 0.76162 0.76918 0.77823 0.77988 0.79300 0.81350 0.84188 0.84658 0.85301 0.86690 0.87058 0.87570 0.88901 0.89297 0.89593 0.90032 0.90962 0.91152 0.92204 0.92925 0.93689 0.94094 0.96073 0.97169 0.97535 0.97838 0.99274 1.00348 1.01683 1.02912 1.03456 1.05089 1.07607 1.08724 1.09368 1.11426 1.11964 1.12309 1.13922 1.14801 1.14903 1.15656 1.16585 1.18152 1.19369 1.20166 1.20416 1.21635 1.22132 1.22558 1.23039 1.24224 1.25033 1.25841 1.26139 1.27451 1.29005 1.29790 1.31075 1.31893 1.33613 1.35313 1.38563 1.40253 1.40888 1.42305 1.43013 1.44405 1.45194 1.46760 1.48223 1.49434 1.51191 1.54064 1.56442 1.60989 1.62000 1.62751 1.68226 1.68963 1.70302 1.72162 1.74136 1.75804 1.78358 1.79827 1.81017 1.82078 1.82364 1.84165 1.85930 1.86590 1.88207 1.88736 1.89279 1.90852 1.92747 1.93294 1.94523 1.94882 1.95630 1.97153 1.98784 2.00444 2.01720 2.03006 2.03184 2.03784 2.04263 2.05960 2.06386 2.06915 2.08290 2.08593 2.09295 2.10558 2.10827 2.11649 2.13159 2.13842 2.15206 2.15982 2.17339 2.17927 2.19623 2.19792 2.21268 2.22563 2.22693 2.25219 2.25795 2.26218 2.27391 2.28480 2.28941 2.29473 2.31262 2.32319 2.32585 2.35159 2.36139 2.37409 2.39357 2.41387 2.41969 2.46484 2.47518 2.50421 2.50725 2.53381 2.53784 2.55076 2.55330 2.57135 2.58024 2.58793 2.59874 2.60525 2.60774 2.62171 2.63585 2.64156 2.64702 2.67137 2.68065 2.68631 2.68894 2.69850 2.70951 2.72411 2.73245 2.73729 2.75178 2.75629 2.76722 2.77932 2.78219 2.78521 2.78874 2.79406 2.80122 2.81438 2.82432 2.83246 2.83958 2.84581 2.85091 2.85903 2.87196 2.88061 2.89134 2.91165 2.91912 2.93101 2.94558 2.96811 2.97964 2.99484 3.00202 3.03078 3.06121 3.06563 3.07479 3.12184 3.13724 3.15415 3.17809 3.20462 3.21488 3.23021 3.24139 3.27511 3.29593 3.31156 3.32016 3.34923 3.37655 3.39351 3.39727 3.39877 3.42093 3.43291 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