Gaussian 16 13-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM062X GenECP SP #p nosymmgfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) sp temperature=403.15 empiricaldispersion=gd3 guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12nC0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;/rC:-3.3072,.2863,.0001;-1.9147,.2863,.0005;-1.2185,1.4921,0;-1.9146,2.6981,-.001;-3.3071,2.6981,-.0015;-4.0034,1.4922,-.0009;-3.8491,-.6522,.0005;-1.373,-.6523,.0013;-.1347,1.4921,.0003;-1.3727,3.6365,-.0015;-3.8489,3.6367,-.0023;-5.0871,1.4923,-.0013; g16 Output=PhH_s_maqzvp.log nprocshared=40 mem=80GB oldchk=PhH_s chk=PhH_s_maqzvp #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 ma-qzvp Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 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 0 0 0 0 0 0 1 1 1 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 (Enter /opt/software/gaussian/g16_avx/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 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 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 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 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 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 S 1 1.00 3.5799614630e-02 1.0000000000e+00 P 1 1.00 2.5327930537e-02 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. 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 12 12 12 1.00e+00 60 F Grimme-D3 -0.0001281210 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.392535 0.000000 2.411805 1.392389 0.000000 2.784934 2.411813 1.392506 0.000000 2.411814 2.784930 2.411808 1.392426 0.000000 1.392397 2.411808 2.784886 2.411804 1.392497 0.000000 1.083717 2.150007 3.393831 3.868651 3.393911 2.149979 0.000000 2.149999 1.083720 2.149980 3.393919 3.868650 3.393832 2.476109 0.000000 3.393908 2.149955 1.083724 2.149976 3.393840 3.868610 4.288863 2.476253 0.000000 3.868651 3.393841 2.149995 1.083717 2.149991 3.393900 4.952368 4.288879 2.476101 0.000000 3.393851 3.868650 3.393900 2.149981 1.083720 2.149998 4.288881 4.952370 4.288858 2.476250 0.000000 2.149956 3.393907 3.868610 3.393840 2.149974 1.083724 2.476241 4.288857 4.952334 4.288865 2.476117 0.000000 5.7208547 5.7208034 2.8604145 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= 663 663 663 663 663 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -232.217767472680 -232.232316287267 -0.014548814588 -232.247366777720 -0.015050490453 -232.247389261531 -0.000022483811 -232.247402105092 -0.000012843561 -232.247402150160 -0.000000045068 -232.247402153018 -0.000000002858 -232.247402153121 -0.000000000103 -232.247402153125 -0.000000000004 -232.247402153 9 2.311642648888e+02 -9.459309712935e+02 2.787244555776e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10736500368 LenY= 10736056146 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. PT4677.600S 2026-03-13T20:13:54.000 -10.54702 -0.96206 -0.84493 -0.84493 -0.68761 -0.68761 -0.60230 -0.53453 -0.51520 -0.48973 -0.48973 -0.44366 -0.40404 -0.40402 -0.31195 -0.31195 0.00331 0.01233 0.01233 0.01496 0.01497 0.02431 0.03122 0.03122 0.04636 0.04636 0.05250 0.05647 0.06502 0.07597 0.07597 0.07973 0.07973 0.09693 0.09693 0.10171 0.12338 0.12338 0.12556 0.12556 0.13510 0.14452 0.18997 0.20722 0.20722 0.22832 0.22838 0.22839 0.23202 0.23398 0.24320 0.24321 0.25268 0.25268 0.26732 0.29186 0.29186 0.31115 0.31116 0.32345 0.34077 0.34325 0.34325 0.35540 0.35541 0.36815 0.37047 0.37719 0.38081 0.38081 0.43487 0.43487 0.43661 0.48500 0.48501 0.49103 0.49104 0.49183 0.55891 0.55891 0.55998 0.57223 0.57223 0.60344 0.60344 0.63401 0.63982 0.66558 0.66558 0.68033 0.72619 0.75453 0.75710 0.76010 0.77260 0.79970 0.79971 0.80827 0.80827 0.81193 0.81193 0.82489 0.85165 0.85166 0.86502 0.88716 0.88716 0.91800 0.92111 0.93652 0.93653 0.95036 0.95037 0.98155 0.98155 0.98657 0.98658 1.03612 1.05586 1.05587 1.05864 1.05864 1.07402 1.07402 1.08470 1.08471 1.10329 1.15715 1.15715 1.17986 1.17987 1.19781 1.19781 1.21037 1.22158 1.27325 1.27325 1.27835 1.29818 1.33645 1.35279 1.40558 1.46488 1.46490 1.54285 1.54445 1.55897 1.56937 1.56938 1.58524 1.62310 1.64933 1.64933 1.72768 1.74169 1.74170 1.75255 1.76785 1.76785 1.77694 1.79135 1.79136 1.83363 1.83363 1.83403 1.87983 1.87987 1.90419 1.95400 1.95400 1.96143 1.97213 1.97215 2.00311 2.00517 2.00519 2.02297 2.02298 2.04048 2.04994 2.04995 2.07258 2.07259 2.14258 2.14259 2.16123 2.16891 2.16892 2.19254 2.19256 2.20380 2.25826 2.25827 2.26280 2.26281 2.28903 2.29405 2.30754 2.31896 2.31897 2.35851 2.35852 2.39920 2.41755 2.43001 2.46375 2.46580 2.46580 2.47638 2.47639 2.51232 2.52730 2.52733 2.52772 2.52772 2.58451 2.58451 2.60277 2.60278 2.62848 2.62849 2.64055 2.65279 2.67181 2.68956 2.69870 2.69872 2.70484 2.70485 2.73572 2.75202 2.80058 2.80748 2.80750 2.81684 2.81685 2.82615 2.82617 2.87111 2.91674 2.93674 2.97059 2.97059 3.03280 3.06523 3.06525 3.12440 3.12441 3.16509 3.16509 3.18248 3.22589 3.25689 3.35804 3.35806 3.36287 3.37897 3.37898 3.44401 3.44403 3.45551 3.47330 3.48455 3.48456 3.50121 3.50123 3.51293 3.58883 3.58888 3.60584 3.60842 3.60843 3.71536 3.83165 3.83167 3.84396 3.84399 3.88917 3.88919 4.00681 4.02144 4.02989 4.08465 4.08466 4.09107 4.16572 4.16576 4.26659 4.30976 4.46144 4.46152 4.50457 4.50458 4.53615 4.64250 4.68633 4.71501 4.71502 4.73166 4.79414 4.79579 4.86029 4.86032 4.94520 4.94521 4.99235 4.99957 4.99958 5.04489 5.04490 5.10294 5.18386 5.18389 5.19122 5.19123 5.27437 5.27439 5.27693 5.27696 5.29046 5.31678 5.31680 5.34957 5.38733 5.40322 5.41271 5.41274 5.42084 5.44539 5.44541 5.57867 5.58479 5.58481 5.67765 5.67769 5.70955 5.71634 5.76438 5.76438 5.80908 5.81137 5.81142 5.81515 5.81520 5.86781 5.88053 5.88056 5.90478 5.90481 5.90569 5.95682 5.96133 5.96134 5.97890 5.97892 6.00599 6.00602 6.02539 6.02541 6.04418 6.07594 6.12105 6.12782 6.14391 6.14391 6.14885 6.17031 6.17034 6.19050 6.19586 6.19590 6.20440 6.20442 6.23049 6.24837 6.25135 6.25136 6.37187 6.37188 6.38291 6.38465 6.38476 6.39939 6.46163 6.48203 6.49475 6.49481 6.55238 6.55893 6.55897 6.56921 6.56923 6.58723 6.58726 6.60482 6.60484 6.62498 6.62500 6.64527 6.65867 6.79499 6.83658 6.84164 6.84167 6.85849 6.85850 6.86928 6.97125 6.98039 6.98043 7.00937 7.03941 7.03945 7.14436 7.14889 7.21745 7.24145 7.24146 7.25109 7.25657 7.28365 7.32120 7.32123 7.35470 7.35471 7.36269 7.36273 7.39252 7.41008 7.41009 7.42616 7.42623 7.58725 7.58727 7.59823 7.60440 7.60443 7.63051 7.63052 7.74766 7.75082 7.75087 7.78078 7.78080 7.81915 7.85819 7.88233 7.91339 7.93638 7.95926 7.96660 7.96664 7.98227 7.98230 7.99515 7.99516 8.05079 8.05082 8.11924 8.12362 8.12373 8.15018 8.16285 8.16293 8.17957 8.17958 8.21164 8.21168 8.27761 8.27766 8.28771 8.29186 8.33322 8.33331 8.34714 8.42167 8.47102 8.48992 8.48993 8.54865 8.55194 8.57979 8.57987 8.59847 8.59853 8.63251 8.80687 8.82674 8.86390 8.86398 8.91956 8.91959 9.28817 9.28819 9.35655 9.35657 9.45405 9.47513 9.53595 9.53598 9.56371 9.56933 9.56937 9.65333 9.69747 9.69752 9.78526 9.78532 9.89405 9.89414 9.93637 10.09557 10.10787 10.16217 10.16236 10.38580 10.38585 10.55782 10.65571 10.65584 10.70128 11.64181 11.78255 12.41912 12.41913 12.71632 12.71637 13.10088 27.94818 28.56180 28.56187 29.03700 29.03711 29.38406 145.45112 146.03740 146.03749 146.49185 146.49197 146.87242 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.239759 -0.239764 -0.239679 -0.239759 -0.239765 -0.239680 0.239710 0.239706 0.239786 0.239710 0.239706 0.239786 -0.00000 0.0000 -0.0000 -0.0000 0.0000 -31.5393 -31.5401 -40.1930 0.0001 0.0028 -0.0056 2.8849 2.8840 -5.7689 0.0001 0.0028 -0.0056 247.0385 -141.1929 0.0592 82.3486 -47.0608 0.0012 104.9404 -59.9754 -0.0012 0.0186 -1559.4230 -690.8175 -48.7138 368.6137 -0.0900 368.6427 0.0806 -0.2009 0.1809 -375.0369 -338.4059 -153.9116 -0.0199 0.0010 156.5904 GINC-DEV4 QSB14101 2026-03-13T00:00:00.000 0 sp ma-qzvp 0 1 Version=ES64L-G16RevC.01 HF=-232.2474022 RMSD=1.344e-09 Dipole=0.0000003,-0.0000006,-0.000006 Quadrupole=2.144837,2.1441928,-4.2890298,0.0000501,0.0020504,-0.0041351 PG=C01 [X(C6H6)] 0 -3.307236 0.286326 0.000058 0 -1.914701 0.286261 0.000499 0 -1.218467 1.492082 -0.000037 0 -1.914639 2.698074 -0.00104 0 -3.307065 2.698139 -0.001491 0 -4.003353 1.492224 -0.000934 0 -3.849074 -0.652212 0.000484 0 -1.372965 -0.652339 0.001268 0 -0.134743 1.492104 0.000296 0 -1.372674 3.636539 -0.001473 0 -3.848924 3.636668 -0.002267 0 -5.087077 1.492343 -0.001274