Gaussian 16 3-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM062X GenECP SP #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) sp temperature=403.15 empiricaldispersion=gd3 198.96867 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;12;7;8;9;10;11/rA:12nC0C0C0C0C0C0H0H0H0H0H0I0/rB:;;;;;;;;;;;/rC:-1.4887,.4307,.0001;-.0992,.4483,.0006;.6109,1.6426,0;-.0925,2.8445,-.001;-1.4836,2.847,-.0015;-2.1772,1.6412,-.0009;-2.0298,-.5067,.0006;1.6932,1.6418,.0004;.4554,3.7793,-.0015;-2.025,3.7851,-.0024;-3.2607,1.6347,-.0013;.9661,-1.3941,.0022; g16 Output=PhI_s_maqzvp.log nprocshared=8 mem=32GB chk=PhI_s_maqzvp #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/38=1,112=403150,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=110,25=1,30=1,70=2101,72=12,74=-55,124=31/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 sp ma-qzvp 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 0 1 1 1 1 1 5 -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 /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 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 12 S 9 1.00 1.6788400000e+04 2.5266400000e+03 5.7198400000e+02 1.5043400000e+02 2.9540500000e+01 1.8457100000e+01 1.1528600000e+01 7.0828900000e+00 2.5040500000e+00 4.1000000000e-05 3.0300000000e-04 1.2470000000e-03 2.6590000000e-03 -5.3190000000e-02 3.4009600000e-01 -3.5235500000e-01 -5.4138500000e-01 7.1574900000e-01 S 3 1.00 2.5058617933e+01 1.5621979372e+01 3.3536325162e+00 4.0897754402e-02 -1.4269668187e-01 5.2916319279e-01 S 1 1.00 1.3540144781e+00 1.0000000000e+00 S 1 1.00 6.7430472704e-01 1.0000000000e+00 S 1 1.00 3.2727136949e-01 1.0000000000e+00 S 1 1.00 1.5749364119e-01 1.0000000000e+00 S 1 1.00 7.4377727841e-02 1.0000000000e+00 P 7 1.00 6.5627400000e+02 1.4923200000e+02 1.9015300000e+01 1.0737800000e+01 6.4420800000e+00 3.0920300000e+00 1.5787400000e+00 9.1000000000e-05 6.1300000000e-04 5.9923000000e-02 -2.4925800000e-01 -4.3750000000e-03 5.1399900000e-01 5.0721300000e-01 P 3 1.00 1.5660511893e+01 4.9250669812e+00 1.6692319982e+00 -2.2143803592e-02 2.3518064355e-01 7.3153925548e-01 P 1 1.00 7.7817898176e-01 1.0000000000e+00 P 1 1.00 3.5608843716e-01 1.0000000000e+00 P 1 1.00 1.5493242649e-01 1.0000000000e+00 P 1 1.00 6.4666212492e-02 1.0000000000e+00 D 8 1.00 3.1822407776e+02 9.5810227352e+01 3.5322295259e+01 1.3107447819e+01 6.2949152988e+00 3.6826101201e+00 2.0858950647e+00 1.1644342344e+00 1.0951692560e-04 9.1919139268e-04 4.7916935207e-03 -1.6280459996e-02 9.0889609141e-02 2.7483543784e-01 3.6067901632e-01 2.8384002219e-01 D 1 1.00 6.3180613129e-01 1.0000000000e+00 D 1 1.00 3.2215084697e-01 1.0000000000e+00 D 1 1.00 1.3490000000e-01 1.0000000000e+00 F 1 1.00 5.8780000000e-01 1.0000000000e+00 F 1 1.00 2.5000000000e-01 1.0000000000e+00 F 1 1.00 2.1780000000e+00 1.0000000000e+00 F 1 1.00 6.4253613600e+00 1.0000000000e+00 G 1 1.00 4.7390000000e-01 1.0000000000e+00 S 1 1.00 2.4792575947e-02 1.0000000000e+00 P 1 1.00 2.1555404164e-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 53 25 F and up 2 2 2 2 19.4586090 19.3492600 4.8237670 4.8843150 -21.84204000 -28.46819100 -0.24371300 -0.32080400 0.00000000 0.00000000 0.00000000 0.00000000 S - F 2 2 2 2 2 2 2 40.0158350 17.4297470 9.0054840 19.4586090 19.3492600 4.8237670 4.8843150 49.99429300 281.02531700 61.57332600 21.84204000 28.46819100 0.24371300 0.32080400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 2 2 2 2 15.3554660 14.9718330 8.9601640 8.2590960 19.4586090 19.3492600 4.8237670 4.8843150 67.44284100 134.88113700 14.67505100 29.37566600 21.84204000 28.46819100 0.24371300 0.32080400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 2 2 2 2 2 2 15.0689080 14.5553220 6.7186470 6.4563930 1.1917790 1.2911570 19.4586090 19.3492600 4.8237670 4.8843150 35.43952900 53.17605700 9.06719500 13.20693700 0.08933500 0.05238000 21.84204000 28.46819100 0.24371300 0.32080400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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 -0.0001739300 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0 0 0 0 0 0 0 0 0 0 0 0 198.96867 AuxInfo=1/0/N:1;2;3;4;5;6;12;7;8;9;10;11/rA:12nC0C0C0C0C0C0H0H0H0H0H0I0/rB:;;;;;;;;;;;/rC:-1.4887,.4307,.0001;-.0992,.4483,.0006;.6109,1.6426,0;-.0925,2.8445,-.001;-1.4836,2.847,-.0015;-2.1772,1.6412,-.0009;-2.0298,-.5067,.0006;1.6932,1.6418,.0004;.4554,3.7793,-.0015;-2.025,3.7851,-.0024;-3.2607,1.6347,-.0013;.9661,-1.3941,.0022; 0.000000 1.389612 0.000000 2.424318 1.389495 0.000000 2.788468 2.396140 1.392558 0.000000 2.416341 2.769527 2.416104 1.391055 0.000000 1.392594 2.396013 2.788102 2.406972 1.391066 0.000000 1.082314 2.153866 3.404838 3.870782 3.397880 2.152920 0.000000 3.404620 2.153419 1.082271 2.152940 3.397718 3.870372 4.298455 0.000000 3.872017 3.376811 2.142298 1.083562 2.151432 3.391408 4.954329 2.470004 0.000000 3.396982 3.852600 3.396775 2.149216 1.083073 2.149267 4.291745 4.291666 2.480360 0.000000 2.142340 3.376774 3.871661 3.391306 2.151275 1.083572 2.469933 4.953929 4.290530 2.480170 0.000000 3.058755 2.128242 3.057438 4.368757 4.897769 4.369581 3.124568 3.121786 5.198531 5.980841 5.199960 0.000000 5.7032810 0.7411190 0.6558888 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 736 736 736 736 736 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -529.049617658464 -529.074310801907 -0.024693143443 -529.272608507211 -0.198297705304 -529.278159251225 -0.005550744013 -529.279576508294 -0.001417257070 -529.279706450598 -0.000129942303 -529.279710656614 -0.000004206016 -529.279711403957 -0.000000747343 -529.279711449338 -0.000000045380 -529.279711454453 -0.000000005115 -529.279711454874 -0.000000000421 -529.279711454954 -0.000000000080 -529.279711455 12 3.440419976080e+02 -1.872318546369e+03 6.468678017861e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4293864657 LenY= 4293317797 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. PT7012.600S Tue Mar 3 14:29:35 2026 -10.55743 -7.10525 -5.09840 -5.08826 -5.08820 -2.06703 -2.06258 -2.06255 -2.05415 -2.05414 -0.97955 -0.86904 -0.85975 -0.77916 -0.70451 -0.68153 -0.60135 -0.53509 -0.53354 -0.50369 -0.47338 -0.46306 -0.42082 -0.39031 -0.35869 -0.32450 -0.32375 -0.29553 -0.01258 -0.00140 0.00044 0.00223 0.01006 0.01078 0.02049 0.02797 0.03092 0.03351 0.03780 0.04325 0.04847 0.05356 0.06298 0.06655 0.07293 0.07370 0.08415 0.08422 0.08632 0.09875 0.10170 0.10889 0.11067 0.11917 0.12010 0.12874 0.13720 0.13799 0.17050 0.17384 0.18912 0.19887 0.20174 0.21360 0.21387 0.22040 0.22327 0.22931 0.23294 0.24101 0.24623 0.25226 0.25492 0.25637 0.26586 0.28318 0.29584 0.30480 0.31094 0.31242 0.31416 0.32301 0.32716 0.33004 0.33819 0.35348 0.35723 0.36432 0.37535 0.39106 0.39251 0.41907 0.42166 0.42610 0.44594 0.44760 0.47402 0.48260 0.48655 0.50769 0.51228 0.51958 0.53031 0.55299 0.56305 0.56693 0.58794 0.59476 0.60086 0.61484 0.63398 0.63426 0.63478 0.63841 0.67956 0.68843 0.69476 0.71304 0.73931 0.75186 0.75396 0.76867 0.78471 0.78817 0.79620 0.80680 0.80863 0.80930 0.82877 0.82901 0.84260 0.85168 0.86460 0.87432 0.87639 0.88557 0.88851 0.88878 0.89747 0.91846 0.92119 0.93672 0.94104 0.94334 0.94932 0.96399 0.96897 0.97321 0.98021 0.99006 0.99017 1.01102 1.04125 1.05268 1.06188 1.06476 1.06920 1.08710 1.08795 1.09398 1.09771 1.10345 1.14756 1.16347 1.17443 1.17651 1.20164 1.21767 1.22901 1.23066 1.24467 1.26422 1.28508 1.30095 1.31799 1.32102 1.33943 1.34724 1.36441 1.36660 1.38278 1.38991 1.41251 1.41268 1.44298 1.48409 1.54874 1.54968 1.56965 1.57198 1.58832 1.59212 1.61478 1.62332 1.66904 1.67036 1.72011 1.72844 1.73710 1.75423 1.77255 1.78481 1.79529 1.79681 1.82005 1.83468 1.83678 1.85904 1.86065 1.86998 1.87226 1.87793 1.90728 1.93316 1.93342 1.93763 1.93883 1.95480 1.97083 1.98458 1.99470 2.00498 2.00797 2.02160 2.03973 2.04548 2.06332 2.06793 2.08397 2.09568 2.10599 2.12100 2.13204 2.14063 2.18306 2.18326 2.18940 2.19402 2.20885 2.24124 2.24748 2.25316 2.25326 2.27040 2.28288 2.29698 2.31070 2.35619 2.35778 2.38834 2.40707 2.41987 2.42411 2.44049 2.46933 2.47068 2.47968 2.49488 2.50193 2.50438 2.51480 2.51862 2.52483 2.56586 2.58730 2.59838 2.61809 2.62133 2.63659 2.64059 2.64898 2.66263 2.66604 2.66936 2.69331 2.70320 2.70882 2.72653 2.74537 2.75353 2.75754 2.76291 2.77466 2.77568 2.79182 2.81552 2.85026 2.85344 2.89564 2.91129 2.91440 2.94053 2.95401 2.96186 3.03514 3.04119 3.05230 3.07512 3.09603 3.11294 3.11911 3.14810 3.16366 3.19963 3.22498 3.22999 3.28493 3.31055 3.31723 3.31987 3.34384 3.35875 3.36739 3.37249 3.39045 3.39362 3.40724 3.41649 3.44117 3.44790 3.46199 3.47224 3.48080 3.50509 3.52999 3.54809 3.55031 3.56500 3.58668 3.59942 3.60959 3.67400 3.68818 3.72059 3.77917 3.82857 3.83107 3.84680 3.91841 4.00283 4.00391 4.03414 4.05784 4.08897 4.11149 4.14778 4.17454 4.19675 4.32152 4.35134 4.44122 4.48182 4.50996 4.54990 4.62055 4.64094 4.70031 4.70877 4.76321 4.79750 4.80201 4.87824 4.91621 4.92958 4.95795 4.98579 4.99223 5.02400 5.05956 5.06094 5.06574 5.13398 5.16960 5.17447 5.17613 5.20013 5.24955 5.26045 5.28107 5.29806 5.30196 5.32264 5.34563 5.40979 5.41744 5.41902 5.43491 5.43981 5.45826 5.46269 5.56197 5.57426 5.58327 5.60775 5.69589 5.71386 5.72118 5.74614 5.76350 5.79931 5.81475 5.81864 5.82413 5.82858 5.86934 5.88663 5.89053 5.90065 5.91099 5.92562 5.94838 5.98915 5.99611 6.00381 6.02040 6.02108 6.04083 6.04747 6.06481 6.08357 6.10797 6.12620 6.15301 6.15405 6.16909 6.18112 6.19596 6.19745 6.20073 6.20936 6.22659 6.25314 6.29210 6.30033 6.31452 6.32277 6.38762 6.40348 6.40916 6.42144 6.44839 6.45388 6.46368 6.48497 6.48985 6.49664 6.51964 6.53491 6.57183 6.57415 6.59536 6.59539 6.60450 6.61309 6.63777 6.64746 6.68084 6.75004 6.77253 6.82997 6.83912 6.88429 6.88435 6.91037 6.92265 6.95635 6.99223 7.00198 7.02154 7.03548 7.10904 7.13056 7.22628 7.25063 7.25946 7.26834 7.29939 7.30410 7.31617 7.33395 7.36832 7.36972 7.38645 7.39516 7.40051 7.45230 7.50055 7.50945 7.52374 7.54079 7.60974 7.64942 7.66311 7.70352 7.73333 7.76216 7.76727 7.78017 7.80933 7.86744 7.90970 7.92048 7.92565 7.95546 7.97605 7.98564 7.98943 8.00420 8.01101 8.06825 8.08253 8.09826 8.10057 8.11631 8.14596 8.16896 8.17173 8.20544 8.22231 8.23320 8.25649 8.26151 8.27797 8.32635 8.37544 8.41444 8.41875 8.45767 8.48841 8.52241 8.52651 8.55929 8.56845 8.57082 8.70998 8.72613 8.75104 8.76887 8.85313 8.90542 9.17131 9.22827 9.28721 9.35502 9.48650 9.49471 9.52458 9.53193 9.59947 9.64367 9.64490 9.65509 9.77693 9.83653 9.86147 9.90749 9.93592 10.02140 10.08620 10.11153 10.16054 10.29296 10.45681 10.52589 10.57234 10.64819 11.38513 11.40017 11.41633 11.41811 11.46294 11.48195 11.58330 11.68130 11.94932 12.41678 12.53107 12.70763 12.97792 14.60349 27.90303 28.38578 28.55850 28.86649 29.01982 29.32295 39.59165 39.61204 39.72978 78.84974 145.39878 145.86679 146.03829 146.32277 146.47508 146.80918 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 I -0.287984 0.227457 -0.287763 -0.203632 -0.282905 -0.203448 0.236086 0.236112 0.244423 0.241482 0.244504 -0.164334 -0.00000 -0.9930 1.7153 -0.0016 1.9820 -56.3646 -54.9831 -66.3536 -0.6461 0.0030 -0.0065 2.8692 4.2507 -7.1199 -0.6461 0.0030 -0.0065 -7.0999 -40.1451 -0.1256 2.1062 -13.6410 -0.0491 4.7417 -26.6573 -0.0601 0.0061 -562.3448 -1080.5903 -86.3150 222.3152 -0.2195 210.6066 0.2848 -0.2679 0.4413 -267.8554 -126.7110 -236.8241 0.0983 -0.0312 88.4277 GINC-NODE015 QSB14101 2026-03-03T00:00:00.000 0 sp ma-qzvp 0 1 Version=ES64L-G16RevC.01 HF=-529.2797115 RMSD=9.250e-09 Dipole=-0.3906742,0.6748339,-0.0006135 Quadrupole=2.1331755,3.16026,-5.2934355,-0.480381,0.0022077,-0.0048089 PG=C01 [X(C6H5I1)] 0 -1.488696 0.430698 0.000146 0 -0.099196 0.448331 0.000618 0 0.610945 1.642649 0.000033 0 -0.092522 2.844461 -0.001041 0 -1.483575 2.847033 -0.001526 0 -2.177156 1.64121 -0.000946 0 -2.029774 -0.506659 0.000608 0 1.693216 1.641843 0.000404 0 0.455382 3.779291 -0.001506 0 -2.024971 3.785082 -0.002377 0 -3.260708 1.634688 -0.001329 0 0.966122 -1.394088 0.002201