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 guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.99007 AuxInfo=1/0/N:1;2;3;4;5;6;10;14;18;7;8;9;11;12;13;15;16;17/rA:18nC0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0I0/rB:;;;;;;;;;;;;;;;;;/rC:.7668,.1982,-.0541;2.1541,.1993,-.0193;2.8776,1.394,.0249;2.1451,2.5857,.0324;.7472,2.6248,-.001;.0745,1.4007,-.0446;.2255,-.7396,-.0886;2.6979,-.7386,-.0264;-1.0094,1.4032,-.0714;-.0404,3.9068,.0081;-1.1086,3.6938,-.0217;.1721,4.4923,.9055;.2135,4.5301,-.8524;4.3813,1.3522,.0619;4.8103,1.875,-.7961;4.7658,1.8377,.9618;4.7307,.3202,.0488;3.216,4.4409,.0975; g16 Output=mXyI_s_maqzvp.log nprocshared=8 mem=32GB oldchk=mXyI_s chk=mXyI_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 13 14 15 16 17 18 12 12 12 12 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (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 11 12 13 15 16 17 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 10 14 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 18 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 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 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 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 18 18 18 1.00e+00 60 F Grimme-D3 -0.0004986679 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.387667 0.000000 2.427215 1.397372 0.000000 2.758101 2.386955 1.398864 0.000000 2.427214 2.803987 2.460483 1.398804 0.000000 1.387579 2.401787 2.803975 2.386957 1.397447 0.000000 1.083424 2.146108 3.405694 3.841526 3.405754 2.146107 0.000000 2.146508 1.084220 2.140752 3.370471 3.888207 3.385162 2.473191 0.000000 2.146470 3.385203 3.888196 3.370435 2.140771 1.084221 2.473289 4.281782 0.000000 3.795899 4.308338 3.850893 2.553900 1.504666 2.509254 4.655011 5.392523 2.685679 0.000000 3.967014 4.780826 4.602302 3.437653 2.141821 2.580395 4.630272 5.842577 2.293220 1.089619 0.000000 4.439957 4.817979 4.206510 2.879238 2.154064 3.235736 5.325769 5.883044 3.448517 1.092421 1.771322 0.000000 4.439446 4.818234 4.207400 2.880042 2.154072 3.234962 5.324815 5.883356 3.447146 1.092426 1.771293 1.758783 0.000000 3.795937 2.509204 1.504689 2.553967 3.850900 4.308349 4.654962 2.685690 5.392536 5.106863 5.968972 5.318719 5.320235 0.000000 4.439738 3.235184 2.154175 2.880046 4.207434 4.818406 5.325082 3.447487 5.883537 5.320162 6.240252 5.590916 5.308759 1.092433 0.000000 4.439747 3.235410 2.154064 2.879472 4.206580 4.817897 5.325405 3.448144 5.882942 5.318913 6.238698 5.305880 5.591411 1.092437 1.758869 0.000000 3.967064 2.580356 2.141834 3.437720 4.602316 4.780827 4.630208 2.293237 5.842594 5.968974 6.744133 6.238647 6.240200 1.089621 1.771272 1.771263 0.000000 4.901183 4.374033 3.066494 2.143082 3.066405 4.374027 5.984607 5.206802 5.206729 3.301198 4.390337 3.149785 3.150459 3.301337 3.150235 3.150483 4.390476 0.000000 1.7362223 0.7206072 0.5124675 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= 1028 1028 1028 1028 1028 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -416.955241259583 -510.968387525564 -94.013146265981 -460.320334843466 50.648052682098 -598.560542177816 -138.240207334350 -546.571510085791 51.989032092026 -603.124850734733 -56.553340648942 -606.658381724039 -3.533530989306 -607.246946171582 -0.588564447543 -607.889577489064 -0.642631317482 -607.906663009084 -0.017085520020 -607.910966151338 -0.004303142254 -607.911357641229 -0.000391489892 -607.911377988604 -0.000020347375 -607.911382669011 -0.000004680408 -607.911383604317 -0.000000935306 -607.911383659448 -0.000000055131 -607.911383663337 -0.000000003889 -607.911383663676 -0.000000000339 -607.911383663697 -0.000000000021 -607.911383664 19 4.222649179723e+02 -2.447096642655e+03 8.684055648108e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4292826833 LenY= 4291762841 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. PT30029.600S Tue Mar 3 19:47:22 2026 -10.54976 -10.53986 -10.53986 -7.10153 -5.09443 -5.08492 -5.08438 -2.06302 -2.05896 -2.05859 -2.05069 -2.05067 -0.98046 -0.89341 -0.87263 -0.80403 -0.77751 -0.76793 -0.66884 -0.66612 -0.57278 -0.55496 -0.50805 -0.50622 -0.48612 -0.47919 -0.47586 -0.45100 -0.44464 -0.42527 -0.41209 -0.37986 -0.35120 -0.31760 -0.30403 -0.29099 -0.00822 -0.00406 0.00569 0.00633 0.01134 0.01347 0.01665 0.02376 0.02547 0.03058 0.03371 0.03833 0.04445 0.04477 0.05550 0.05592 0.06216 0.06440 0.06852 0.07346 0.07361 0.08683 0.09195 0.09354 0.09644 0.10085 0.10099 0.10141 0.11139 0.11237 0.11851 0.11932 0.12657 0.12852 0.13225 0.13766 0.14196 0.14640 0.16209 0.16461 0.17668 0.17878 0.18494 0.19164 0.19832 0.20927 0.21254 0.21418 0.22670 0.22686 0.24085 0.24256 0.24513 0.25634 0.25989 0.26128 0.26129 0.26453 0.26760 0.27801 0.28095 0.28849 0.29188 0.30082 0.30620 0.31054 0.32231 0.32847 0.33390 0.33910 0.33988 0.34103 0.34230 0.34480 0.34917 0.35962 0.36737 0.37766 0.38607 0.39617 0.40151 0.40887 0.41151 0.41400 0.42430 0.43856 0.44062 0.44218 0.44604 0.47434 0.48135 0.48497 0.48958 0.50652 0.51965 0.54041 0.54788 0.56455 0.56738 0.56780 0.56812 0.57950 0.59009 0.60771 0.60833 0.61664 0.63053 0.63678 0.63883 0.63984 0.64221 0.66521 0.68482 0.68492 0.68719 0.71093 0.71121 0.72250 0.72610 0.73864 0.74486 0.75492 0.76107 0.76621 0.76905 0.77646 0.79267 0.80669 0.80795 0.80940 0.81559 0.81730 0.83991 0.85002 0.85244 0.85926 0.87264 0.87413 0.88645 0.89230 0.89418 0.89969 0.90214 0.90262 0.90821 0.91364 0.92569 0.92854 0.93390 0.93507 0.95077 0.95217 0.95599 0.96084 0.96439 0.97538 1.00298 1.00610 1.00621 1.01237 1.01755 1.02178 1.03456 1.04371 1.05534 1.06794 1.07861 1.08560 1.09658 1.10650 1.10661 1.11893 1.12396 1.13444 1.13962 1.14170 1.15027 1.15674 1.15800 1.17682 1.18112 1.18838 1.20587 1.21984 1.22655 1.23750 1.26732 1.27188 1.28367 1.29300 1.30616 1.30646 1.32568 1.32995 1.34869 1.35085 1.35316 1.36585 1.37372 1.39120 1.39227 1.39474 1.41380 1.43603 1.45212 1.45296 1.46177 1.46343 1.48194 1.48206 1.49073 1.50003 1.53495 1.55428 1.56926 1.56981 1.57170 1.60808 1.61663 1.63082 1.66048 1.68269 1.69331 1.70255 1.72899 1.74108 1.75315 1.75321 1.75439 1.78916 1.79583 1.80706 1.81934 1.82339 1.84515 1.84551 1.85331 1.85905 1.86825 1.87553 1.87626 1.88494 1.89634 1.90267 1.91229 1.93112 1.94747 1.95919 1.96591 1.96900 1.98370 2.00090 2.01193 2.01617 2.02384 2.03485 2.04660 2.05128 2.06842 2.07941 2.07984 2.09378 2.09808 2.10396 2.10433 2.11548 2.12061 2.13307 2.14914 2.14924 2.15327 2.15337 2.15945 2.17911 2.18525 2.18824 2.20364 2.20959 2.21292 2.21304 2.23050 2.24591 2.25324 2.25589 2.26970 2.28049 2.28972 2.29656 2.30169 2.30619 2.31156 2.32326 2.33427 2.34117 2.35799 2.38560 2.40324 2.40373 2.40902 2.43373 2.44912 2.45446 2.45596 2.48343 2.48643 2.49918 2.50597 2.50882 2.51799 2.52826 2.54034 2.54998 2.56082 2.57376 2.57620 2.58394 2.58876 2.61633 2.62375 2.63227 2.63586 2.65705 2.65723 2.66421 2.67356 2.67817 2.68767 2.69443 2.70510 2.70664 2.72312 2.73042 2.73214 2.73567 2.74742 2.76046 2.77015 2.77597 2.77855 2.81384 2.81955 2.83701 2.85033 2.85119 2.85491 2.86690 2.87582 2.88139 2.88910 2.90692 2.92633 2.93405 2.93942 2.94014 2.97256 2.97742 2.99468 2.99574 3.00024 3.00396 3.02256 3.03151 3.04501 3.05917 3.06297 3.09558 3.12755 3.13740 3.15304 3.15946 3.18219 3.19141 3.19362 3.20381 3.20987 3.24249 3.24397 3.25579 3.26174 3.26931 3.29315 3.29925 3.31238 3.33323 3.36461 3.37651 3.38304 3.38495 3.39836 3.39906 3.40289 3.40448 3.41866 3.44178 3.45246 3.47054 3.47207 3.47449 3.48191 3.49546 3.51149 3.51326 3.52318 3.54025 3.54258 3.56318 3.59310 3.62634 3.66341 3.66644 3.67121 3.69038 3.70370 3.71989 3.72605 3.73447 3.79867 3.82019 3.82342 3.83009 3.84009 3.86540 3.86966 3.88197 3.88331 3.92417 3.95570 3.95767 3.98491 3.99455 4.11025 4.12085 4.14506 4.15911 4.17475 4.19593 4.19831 4.22720 4.33363 4.34033 4.34481 4.41709 4.45277 4.48481 4.51163 4.58133 4.66656 4.67044 4.69507 4.71877 4.79007 4.83718 4.85870 4.86903 4.87237 4.91510 4.97014 4.98632 5.00050 5.02274 5.03476 5.04087 5.08287 5.08355 5.11915 5.13614 5.14520 5.18978 5.20111 5.20458 5.23947 5.24596 5.27845 5.28596 5.32018 5.32772 5.33232 5.33739 5.34629 5.36823 5.38330 5.38491 5.39962 5.41134 5.47073 5.47790 5.48749 5.49057 5.49839 5.50187 5.55274 5.60949 5.61192 5.62651 5.65936 5.66428 5.66513 5.68367 5.70759 5.71213 5.73441 5.73682 5.75270 5.77334 5.78365 5.78391 5.79797 5.80133 5.81799 5.82366 5.82949 5.83507 5.84310 5.85895 5.85971 5.86643 5.87574 5.88610 5.91493 5.92111 5.92947 5.93173 5.96372 5.96605 5.98743 5.99877 6.00838 6.02504 6.02512 6.03524 6.04247 6.05264 6.06780 6.08211 6.08273 6.08630 6.08991 6.11762 6.12351 6.16383 6.17166 6.17241 6.18099 6.19578 6.20923 6.22208 6.23221 6.24180 6.26170 6.27639 6.27775 6.28480 6.29509 6.31930 6.32113 6.32902 6.34107 6.35412 6.36001 6.39605 6.40044 6.40910 6.42254 6.42349 6.43739 6.44334 6.45063 6.46591 6.47938 6.50503 6.52349 6.52406 6.52896 6.52967 6.56374 6.58369 6.59069 6.59658 6.59933 6.62481 6.62998 6.63132 6.67127 6.67327 6.67847 6.68538 6.69825 6.71631 6.72409 6.76304 6.77443 6.79700 6.81448 6.82714 6.85871 6.87996 6.88712 6.89792 6.91306 6.91835 6.94829 6.95245 6.95785 7.04123 7.04945 7.05396 7.08083 7.08300 7.12957 7.13515 7.17270 7.19530 7.19801 7.22285 7.24155 7.25853 7.26464 7.28075 7.28592 7.30607 7.31718 7.32592 7.33894 7.35639 7.37402 7.37589 7.38348 7.40491 7.43987 7.46204 7.46233 7.47419 7.48484 7.49666 7.50084 7.51982 7.52732 7.53213 7.54424 7.58860 7.59024 7.60234 7.60291 7.61386 7.62039 7.65059 7.66716 7.67841 7.69860 7.73902 7.74166 7.76729 7.78029 7.78914 7.79222 7.81288 7.82485 7.84414 7.88594 7.89501 7.92292 7.93503 7.93789 7.96220 7.97551 7.98714 8.00595 8.01282 8.06183 8.06629 8.08393 8.09920 8.10269 8.12080 8.14588 8.15143 8.15149 8.15347 8.15473 8.18049 8.18219 8.20180 8.20448 8.22288 8.22389 8.25236 8.25905 8.27838 8.28466 8.29047 8.30885 8.30949 8.31943 8.34510 8.40045 8.41562 8.42968 8.43949 8.44854 8.45406 8.46084 8.47508 8.47892 8.52808 8.53784 8.54774 8.61283 8.62648 8.67381 8.70252 8.72277 8.72808 8.73050 8.74116 8.75685 8.75884 8.76694 8.77087 8.82747 8.85696 8.88436 8.90333 8.92444 9.00491 9.10278 9.18074 9.23533 9.26205 9.37014 9.37037 9.50654 9.51953 9.54224 9.54853 9.55102 9.61759 9.62703 9.63484 9.64858 9.65948 9.67245 9.67572 9.71610 9.73522 9.75245 9.80482 9.91157 9.91609 9.93055 9.98625 10.00824 10.01176 10.02471 10.04506 10.10020 10.12709 10.19116 10.20531 10.23234 10.24369 10.31440 10.38465 10.51910 10.57536 11.12720 11.44742 11.45600 11.45852 11.48902 11.52097 11.59976 11.61724 11.64471 11.70762 12.05363 12.06567 12.17382 12.58033 12.89202 13.19001 13.21191 14.79299 28.01744 28.41838 28.49666 28.78332 28.86784 29.11858 29.16487 29.31089 39.59930 39.63652 39.75163 79.07467 145.53772 145.91526 146.01098 146.23935 146.32961 146.62241 146.66668 146.79565 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H C H H H C H H H I -0.273663 -0.474426 0.436661 0.047678 0.436872 -0.474348 0.247495 0.231519 0.231572 -0.818633 0.214154 0.253027 0.253267 -0.817978 0.253111 0.253003 0.214160 -0.213469 -0.00000 -0.7463 -1.2919 -0.0460 1.4927 -72.1302 -77.4153 -78.8528 -6.2745 0.0893 -0.0218 4.0026 -1.2825 -2.7200 -6.2745 0.0893 -0.0218 -480.6262 -614.7044 -7.9970 -183.2993 -212.5621 -2.4482 -171.4392 -207.8575 -2.8856 0.1013 -3189.4912 -4605.2733 -115.0030 -1472.9407 -30.7351 -1489.2868 -36.6874 -32.7469 -38.7939 -1336.0626 -578.5395 -807.7195 -11.7998 -9.6567 -498.5389 GINC-NODE055 QSB14101 2026-03-03T00:00:00.000 0 sp ma-qzvp 0 1 Version=ES64L-G16RevC.01 HF=-607.9113837 RMSD=7.446e-09 Dipole=-0.2936288,-0.5082668,-0.0180969 Quadrupole=2.9758163,-0.9535391,-2.0222772,-4.664924,0.0663829,-0.0162304 PG=C01 [X(C8H9I1)] 0 0.766847158 0.1982297249 -0.0540544011 0 2.1540798352 0.1993293026 -0.0193483986 0 2.8776098637 1.3939834606 0.0248608944 0 2.1451069277 2.5857056266 0.0324458232 0 0.7472482235 2.6247837599 -0.0009658059 0 0.0745037012 1.4007049428 -0.0446129986 0 0.2255219407 -0.7396302888 -0.0886088261 0 2.6979298486 -0.7385994019 -0.0263828341 0 -1.0093845749 1.4032343251 -0.0713685984 0 -0.0404356858 3.9067716872 0.0080694603 0 -1.1086171869 3.6937682036 -0.021724107 0 0.1720883301 4.4922591799 0.9055221068 0 0.213518593 4.5301126861 -0.8523653095 0 4.3812640553 1.3522212091 0.0618553708 0 4.8102563088 1.8749737234 -0.7961104623 0 4.7658079878 1.837652096 0.9618004992 0 4.7307005187 0.3202345893 0.0487929557 0 3.2160403553 4.4408788836 0.0975253813