Gaussian 16 4-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1925999999999 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;16;18;22;23;24;25;27;29;7;8;9;10;15;17;19;20;21;26;28;30;31;32/rA:32nC0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6581,-.0435,.3531;2.0437,-.0317,.4624;2.7477,1.1617,.3536;2.0687,2.3638,.1328;.6763,2.3391,.0244;-.0424,1.1461,.1321;.1141,-.9747,.4623;2.5769,-.9563,.6502;3.8262,1.1665,.4629;.1452,3.26,-.1924;2.8118,3.6429,.0072;2.3141,4.8172,.581;4.025,3.6987,-.6866;3.01,6.0153,.464;1.3863,4.7857,1.1414;4.7212,4.8965,-.804;4.4133,2.8017,-1.156;4.2162,6.0591,-.2291;2.6134,6.9139,.9217;5.6556,4.9233,-1.3523;4.7586,6.9926,-.3206;-1.5217,1.1429,.0059;-2.2895,2.1619,.5786;-2.1768,.1193,-.6864;-3.6751,2.158,.4623;-1.7981,2.9506,1.1375;-3.5623,.1149,-.8031;-1.5943,-.666,-1.1552;-4.3165,1.1341,-.2289;-4.255,2.9512,.9192;-4.0529,-.6817,-1.3501;-5.3961,1.1308,-.3197; g16 Output=mterPhH_s_maqzvp.log nprocshared=8 mem=32GB oldchk=mterPhH_s chk=mterPhH_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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 12 12 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 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 15 17 19 20 21 26 28 30 31 32 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 11 12 13 14 16 18 22 23 24 25 27 29 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 6 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 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 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 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 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 32 32 32 1.00e+00 60 F Grimme-D3 -0.0015451569 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.389867 0.000000 2.412197 1.389901 0.000000 2.798747 2.418205 1.398126 0.000000 2.405218 2.771717 2.405267 1.396814 0.000000 1.398133 2.418263 2.798872 2.437019 1.396849 0.000000 1.084045 2.147679 3.392953 3.882601 3.389587 2.152122 0.000000 2.145428 1.083665 2.145472 3.398332 3.855288 3.398361 2.469994 0.000000 3.393035 2.147833 1.084063 2.152090 3.389605 3.882749 4.285402 2.470226 0.000000 3.387242 3.855916 3.387265 2.146754 1.084903 2.146787 4.285114 4.939576 4.285075 0.000000 4.283445 3.781623 2.506123 1.484722 2.502190 3.794226 5.367317 4.649903 2.714708 2.701370 0.000000 5.140105 4.857965 3.688173 2.506116 3.022148 4.385345 6.196864 5.779914 3.953318 2.779787 1.398594 0.000000 5.140082 4.377432 3.024852 2.506108 3.683436 4.871240 6.201284 5.054983 2.788027 3.935625 1.398585 2.405222 0.000000 6.500160 6.123746 4.861903 3.785403 4.376497 5.756340 7.566153 6.987487 4.917042 4.028587 2.424030 1.390428 2.778584 0.000000 4.947011 4.909317 3.950660 2.710872 2.781684 4.038096 5.938249 5.884698 4.417349 2.376364 2.150528 1.084366 3.389088 2.146424 0.000000 6.500080 5.749835 4.379894 3.785295 4.856771 6.134603 7.569721 6.400620 4.039705 4.898196 2.423869 2.778315 1.390423 2.405807 3.862506 0.000000 4.947062 4.032672 2.782527 2.711084 3.946196 4.924713 5.946696 4.555974 2.374722 4.399422 2.150621 3.389138 1.084319 3.862730 4.286864 2.146370 0.000000 7.088097 6.503628 5.145973 4.289388 5.141430 6.511815 8.171979 7.257891 4.956753 4.940645 2.804667 2.411802 2.411977 1.391861 3.392416 1.391900 3.392501 0.000000 7.249284 6.984137 5.781780 4.650068 5.048440 6.398748 8.287885 7.875000 5.891950 4.548035 3.402232 2.145186 3.862232 1.083682 2.466456 3.389860 4.946402 2.150342 0.000000 7.249270 6.394651 5.051289 4.650034 5.776412 6.995505 8.293844 6.932391 4.555815 5.871652 3.402104 3.861958 2.145171 3.389772 4.946174 1.083677 2.466398 2.150251 4.288196 0.000000 8.171534 7.571339 6.204628 5.372829 6.199947 7.578596 9.255418 8.299818 5.952058 5.935677 3.888107 3.394232 3.394378 2.151373 4.287233 2.151436 4.287268 1.083441 2.480206 2.480097 0.000000 2.505924 3.781503 4.283544 3.794374 2.502464 1.484694 2.714459 4.649677 5.367438 2.701833 5.002979 5.342730 6.146300 6.669797 4.797491 7.329366 6.270993 7.559670 7.158406 8.224929 8.588810 0.000000 3.688295 4.858223 5.140495 4.385582 3.022340 2.506175 3.953436 5.780150 6.197320 2.779931 5.342657 5.314497 6.620809 6.553344 4.551106 7.651161 6.953104 7.626634 6.836522 8.630083 8.591853 1.398586 0.000000 3.023927 4.376631 5.139918 4.871611 3.684113 2.506031 2.786521 5.053777 6.201095 3.936917 6.146820 6.621529 7.160555 7.936516 6.149115 8.391532 7.130534 8.738494 8.467504 9.212355 9.771129 1.398620 2.405240 0.000000 4.861576 6.123608 6.500464 5.756845 4.377064 3.785395 4.916443 6.987146 7.566521 4.029572 6.670252 6.554058 7.936247 7.718084 5.743121 8.921929 8.273710 8.830045 7.897797 9.899527 9.752598 2.423983 1.390407 2.778532 0.000000 3.951281 4.910085 4.947572 4.037983 2.781225 2.710940 4.418191 5.885664 5.938921 2.374980 4.796696 4.550142 6.147726 5.741373 3.675292 7.075117 6.622907 6.906694 5.934294 8.102318 7.839245 2.150498 1.084370 3.389102 2.146455 0.000000 4.378812 5.748876 6.499962 6.135224 4.857707 3.785233 4.037841 6.399092 7.569574 4.899999 7.330292 7.652419 8.391866 8.922715 7.077147 9.564534 8.423354 9.806576 9.345643 10.411114 10.806131 2.423906 2.778378 1.390393 2.405830 3.862576 0.000000 2.781433 4.031625 4.946738 4.925044 3.946866 2.711036 2.372841 4.554405 5.946309 4.400694 6.271556 6.953844 7.130676 8.274108 6.624171 8.423235 6.936584 8.935760 8.914806 9.156429 9.985485 2.150682 3.389165 1.084310 3.862666 4.286892 2.146272 0.000000 5.145116 6.502942 7.088175 6.512499 5.142330 4.289330 4.955276 7.256742 8.172072 4.942368 7.560593 7.627931 8.738742 8.830774 6.908912 9.806424 8.935792 9.852033 9.096872 10.726660 10.802155 2.804637 2.411824 2.411891 1.391895 3.392472 1.391869 3.392377 0.000000 5.781649 6.984241 7.249797 6.399363 5.049016 4.650143 5.891579 7.874954 8.288501 4.548899 7.158922 6.837306 8.467256 7.897799 5.936186 9.344825 8.914437 9.096091 7.929539 10.357015 9.955608 3.402221 2.145214 3.862178 1.083680 2.466582 3.389833 4.946337 2.150311 0.000000 5.049940 6.393365 7.249007 6.996202 5.777467 4.649948 4.553465 6.930339 8.293515 5.873723 8.226094 8.631635 9.212981 9.900699 8.104574 10.411476 9.156799 10.727216 10.358247 11.210238 11.730122 3.402145 3.862022 2.145154 3.389811 4.946245 1.083679 2.466279 2.150249 4.288171 0.000000 6.203652 7.570532 8.171620 7.579420 6.200981 5.372777 5.950346 8.298444 9.255519 5.937654 8.589998 8.593488 9.771644 9.753704 7.841800 10.806274 9.985744 10.802492 9.956806 11.729834 11.725128 3.888084 3.394240 3.394310 2.151390 4.287279 2.151415 4.287152 1.083447 2.480120 2.480109 0.000000 0.9643364 0.2062839 0.1769324 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= 1816 1816 1816 1816 1816 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -694.290158894368 -694.332351299148 -0.042192404780 -694.375860291631 -0.043508992483 -694.375926122347 -0.000065830716 -694.375953195785 -0.000027073438 -694.375953532159 -0.000000336374 -694.375953676956 -0.000000144797 -694.375953685169 -0.000000008213 -694.375953686310 -0.000000001141 -694.375953686378 -0.000000000068 -694.375953686391 -0.000000000013 -694.375953686 11 6.911724942384e+02 -3.830734516463e+03 1.334877135495e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4288036984 LenY= 4284582962 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. PT81993.700S Wed Mar 4 17:12:42 2026 -10.55057 -10.55050 -10.55049 -10.55039 -10.55038 -10.54979 -10.54973 -10.54973 -10.54956 -10.54956 -10.54956 -10.54870 -10.54870 -0.98726 -0.97124 -0.95416 -0.89079 -0.87128 -0.84859 -0.84823 -0.82696 -0.81525 -0.71966 -0.71796 -0.69211 -0.69155 -0.66868 -0.65198 -0.61718 -0.58926 -0.57195 -0.54940 -0.54541 -0.52721 -0.52356 -0.50609 -0.50436 -0.49505 -0.49270 -0.48796 -0.48783 -0.46077 -0.44564 -0.43400 -0.43393 -0.42760 -0.41030 -0.40619 -0.39383 -0.39339 -0.34532 -0.33224 -0.31453 -0.31443 -0.29304 -0.27989 -0.01643 -0.00867 -0.00601 0.00115 0.00349 0.00942 0.01044 0.01300 0.01433 0.01518 0.02161 0.02393 0.02588 0.02965 0.02973 0.03252 0.03731 0.03754 0.03966 0.04669 0.05006 0.05090 0.05202 0.05556 0.05714 0.06336 0.06725 0.07004 0.07414 0.07464 0.07819 0.08003 0.08260 0.08483 0.08660 0.08806 0.09191 0.09358 0.09553 0.09630 0.09953 0.10221 0.10437 0.10999 0.11179 0.11483 0.11508 0.11695 0.11698 0.11938 0.12302 0.12424 0.12701 0.12884 0.13086 0.13276 0.13290 0.13641 0.14270 0.14393 0.14561 0.14985 0.15001 0.15421 0.15679 0.15912 0.16329 0.16379 0.16490 0.16757 0.16928 0.18036 0.18239 0.18413 0.18974 0.19051 0.19356 0.19997 0.20397 0.21188 0.21242 0.21818 0.22156 0.22195 0.22868 0.23843 0.23884 0.24037 0.24780 0.24801 0.25061 0.25112 0.25339 0.25421 0.25728 0.26116 0.26226 0.26530 0.27019 0.27172 0.27532 0.27726 0.27954 0.28256 0.29113 0.29408 0.29897 0.30111 0.30813 0.30840 0.31282 0.31568 0.31712 0.31895 0.32244 0.32349 0.33240 0.33364 0.33389 0.33600 0.33967 0.34081 0.34449 0.34526 0.35043 0.35188 0.35339 0.35950 0.36034 0.36099 0.36214 0.36372 0.37144 0.37170 0.37507 0.37686 0.38208 0.38274 0.39150 0.39287 0.39768 0.40049 0.40231 0.40665 0.40987 0.41811 0.42142 0.42507 0.43249 0.43467 0.44237 0.44558 0.45195 0.45466 0.46061 0.46509 0.47427 0.47711 0.47853 0.48421 0.49490 0.49743 0.50429 0.50596 0.50790 0.50851 0.51634 0.52214 0.52587 0.52721 0.53036 0.53514 0.54314 0.54615 0.55777 0.56378 0.56454 0.57187 0.57795 0.57903 0.58840 0.59677 0.59921 0.60031 0.60272 0.60744 0.61747 0.61869 0.62597 0.62781 0.63164 0.63955 0.64653 0.65014 0.65608 0.65820 0.66430 0.66845 0.67250 0.67527 0.67880 0.68720 0.68786 0.69608 0.69857 0.71706 0.71814 0.72008 0.72988 0.74355 0.74525 0.75020 0.75460 0.76012 0.76445 0.77012 0.77141 0.77315 0.77577 0.78066 0.78523 0.79651 0.79761 0.79989 0.80438 0.80790 0.81078 0.82050 0.82475 0.82684 0.83247 0.83756 0.84485 0.84539 0.85135 0.85289 0.85714 0.85814 0.86702 0.86766 0.87111 0.87117 0.87658 0.87741 0.88261 0.88934 0.89133 0.89343 0.89710 0.89948 0.91305 0.91399 0.92011 0.92134 0.92386 0.93428 0.94085 0.94226 0.94945 0.95424 0.95547 0.95659 0.96398 0.96506 0.97002 0.97344 0.97650 0.98273 0.98694 0.98845 0.99238 0.99358 1.00169 1.00373 1.00638 1.00785 1.01264 1.01374 1.02381 1.03157 1.03275 1.03453 1.04206 1.04934 1.05229 1.05341 1.06546 1.07352 1.07420 1.08259 1.08629 1.08764 1.09415 1.09507 1.10053 1.11137 1.11207 1.12078 1.12429 1.12769 1.13229 1.14088 1.14174 1.14986 1.15418 1.15993 1.16470 1.17493 1.17845 1.18027 1.18597 1.18661 1.19484 1.19753 1.20482 1.21285 1.21841 1.21856 1.22733 1.22832 1.23212 1.23339 1.23822 1.24664 1.25007 1.26007 1.26380 1.27277 1.27309 1.28637 1.28736 1.30176 1.30623 1.31229 1.31581 1.32658 1.33133 1.33534 1.34378 1.34972 1.35577 1.36312 1.36600 1.37793 1.38016 1.39289 1.39432 1.40155 1.40871 1.43069 1.45113 1.45143 1.46725 1.47511 1.47739 1.49336 1.49569 1.49800 1.52138 1.52417 1.53491 1.54483 1.54517 1.56693 1.56704 1.57325 1.57923 1.58993 1.59386 1.60191 1.61381 1.62921 1.62927 1.63831 1.65720 1.66014 1.66372 1.66446 1.67506 1.67634 1.68180 1.70197 1.70312 1.71448 1.71962 1.72610 1.73227 1.73603 1.74522 1.74607 1.75795 1.75973 1.76902 1.77109 1.77664 1.78138 1.78249 1.78702 1.80399 1.81348 1.81360 1.81454 1.81497 1.81980 1.83447 1.83604 1.84325 1.85081 1.85425 1.85870 1.86907 1.87581 1.87882 1.88193 1.89244 1.89713 1.90592 1.91303 1.91341 1.91991 1.92641 1.93189 1.93503 1.93786 1.95264 1.95713 1.95777 1.96130 1.96648 1.97587 1.97736 1.98229 1.98314 1.99218 2.00277 2.00944 2.01216 2.01792 2.01929 2.02031 2.02403 2.02814 2.03330 2.04483 2.05258 2.05340 2.05407 2.06293 2.06414 2.06691 2.06842 2.07300 2.08419 2.09630 2.09754 2.10304 2.10668 2.11787 2.12140 2.12441 2.13754 2.13781 2.14498 2.14684 2.15063 2.15440 2.15723 2.16181 2.16446 2.16557 2.17374 2.17933 2.18320 2.18801 2.19623 2.19926 2.20365 2.20692 2.20956 2.21083 2.22028 2.22303 2.22687 2.23218 2.24259 2.24676 2.24866 2.24994 2.25508 2.25863 2.26446 2.27740 2.28012 2.28511 2.28700 2.28792 2.29580 2.29964 2.30096 2.31675 2.31781 2.32309 2.32520 2.33055 2.33674 2.35261 2.36175 2.36412 2.36859 2.37190 2.37387 2.38412 2.38975 2.39351 2.39892 2.41043 2.41170 2.42319 2.42465 2.42931 2.43959 2.44344 2.44432 2.44778 2.45485 2.45985 2.46853 2.46953 2.47230 2.47743 2.48326 2.48632 2.48941 2.49009 2.49891 2.50013 2.50957 2.51458 2.51773 2.52136 2.52925 2.53253 2.53756 2.54254 2.54614 2.55430 2.55503 2.56149 2.56271 2.56876 2.57233 2.58471 2.58554 2.58874 2.59981 2.60024 2.60803 2.61387 2.61955 2.62420 2.63130 2.63594 2.63650 2.63672 2.63953 2.64416 2.64956 2.65551 2.65862 2.66365 2.66519 2.67915 2.67949 2.68570 2.68971 2.69651 2.70198 2.70655 2.71027 2.71789 2.72092 2.72563 2.72977 2.73213 2.73268 2.73871 2.74730 2.75130 2.75644 2.75657 2.76461 2.76713 2.76895 2.78444 2.78533 2.79325 2.79528 2.79542 2.80060 2.80302 2.81602 2.82356 2.83501 2.83681 2.84092 2.84832 2.84890 2.85273 2.85386 2.86173 2.87277 2.87765 2.88060 2.88795 2.89680 2.90468 2.91873 2.92066 2.92179 2.93363 2.94053 2.94855 2.95412 2.96022 2.97645 2.98579 3.00041 3.00079 3.00516 3.01836 3.02401 3.04122 3.04521 3.04687 3.05031 3.06812 3.07723 3.08511 3.08862 3.09671 3.10016 3.11067 3.12279 3.12383 3.12850 3.15918 3.16586 3.17049 3.18088 3.18311 3.19274 3.19916 3.20681 3.21149 3.21854 3.22632 3.24450 3.25524 3.28720 3.29001 3.29691 3.31139 3.32058 3.34392 3.36448 3.36866 3.36881 3.37519 3.37987 3.38217 3.39132 3.39892 3.40334 3.40919 3.41558 3.41619 3.43051 3.43127 3.44581 3.44800 3.45022 3.45730 3.46389 3.47000 3.47860 3.48251 3.48318 3.49468 3.49839 3.50425 3.51296 3.51525 3.52348 3.53077 3.54540 3.55010 3.55823 3.56864 3.57473 3.58457 3.59660 3.59694 3.60656 3.60693 3.61413 3.61830 3.62990 3.65058 3.65111 3.65427 3.65924 3.66239 3.67361 3.68774 3.69930 3.72187 3.72850 3.73075 3.74609 3.74956 3.77316 3.79679 3.84592 3.84655 3.85558 3.85726 3.87794 3.88693 3.89176 3.92766 3.95604 3.95767 3.97461 3.98355 3.98433 4.00370 4.00610 4.02134 4.03683 4.04192 4.04250 4.06427 4.06617 4.08417 4.09598 4.10908 4.11633 4.12352 4.13369 4.14091 4.15640 4.17431 4.17751 4.20045 4.20179 4.23032 4.24626 4.26345 4.28107 4.29160 4.30809 4.32664 4.34580 4.36565 4.37791 4.47669 4.48414 4.49329 4.50014 4.50999 4.51367 4.54828 4.55296 4.56085 4.57186 4.58375 4.63042 4.63735 4.65269 4.68343 4.68920 4.69841 4.71625 4.71727 4.72309 4.74520 4.77268 4.78395 4.78440 4.79417 4.80452 4.81733 4.83156 4.86028 4.86108 4.86613 4.86833 4.90045 4.90199 4.91241 4.93836 4.94629 4.95988 4.97369 4.98144 4.98640 5.00187 5.00356 5.00835 5.00896 5.02484 5.04045 5.04744 5.05365 5.05629 5.05821 5.07166 5.07478 5.07940 5.08667 5.09456 5.10103 5.10932 5.11070 5.13173 5.13682 5.14205 5.14791 5.15823 5.18170 5.18261 5.18861 5.19526 5.20071 5.21207 5.21642 5.21890 5.22613 5.22996 5.23123 5.24050 5.24314 5.25857 5.26030 5.28005 5.29410 5.29879 5.30856 5.31030 5.32396 5.33121 5.33462 5.33947 5.35181 5.35354 5.37585 5.38065 5.38497 5.39246 5.40149 5.41111 5.41268 5.42014 5.43272 5.43552 5.43762 5.43936 5.44619 5.44969 5.45923 5.46429 5.46846 5.47307 5.48126 5.50337 5.50866 5.51920 5.52617 5.52889 5.54927 5.55093 5.55668 5.58233 5.58375 5.59729 5.61312 5.62577 5.64120 5.64385 5.65630 5.66399 5.67240 5.68201 5.69102 5.69150 5.69350 5.69760 5.71362 5.72160 5.72661 5.72850 5.73443 5.73861 5.76684 5.77078 5.77385 5.79422 5.79935 5.80458 5.80788 5.80947 5.81668 5.81758 5.82566 5.82605 5.83454 5.83498 5.85186 5.85405 5.85443 5.86664 5.86732 5.87174 5.88053 5.88143 5.89142 5.89636 5.89971 5.90038 5.90766 5.91012 5.91769 5.93191 5.93229 5.93566 5.93782 5.94133 5.94607 5.96389 5.96411 5.96653 5.97370 5.97489 5.99202 6.00196 6.01139 6.01393 6.01424 6.01823 6.02407 6.03173 6.03380 6.03465 6.04176 6.04249 6.04904 6.05342 6.05796 6.06306 6.07195 6.08408 6.09019 6.09361 6.09700 6.10717 6.12040 6.12265 6.12730 6.12818 6.13884 6.14889 6.15047 6.15270 6.15839 6.16310 6.17113 6.17147 6.17980 6.18146 6.18313 6.19638 6.19734 6.19904 6.20205 6.20804 6.20932 6.21301 6.21369 6.21466 6.21926 6.22119 6.23288 6.23825 6.24394 6.25007 6.25590 6.26193 6.26612 6.27203 6.27826 6.28609 6.29134 6.29595 6.29615 6.31133 6.31637 6.31834 6.31957 6.33176 6.33848 6.34801 6.35715 6.36179 6.36684 6.37916 6.37964 6.38660 6.38915 6.38947 6.40239 6.41266 6.41323 6.41937 6.43476 6.44752 6.45215 6.45909 6.46332 6.46752 6.47244 6.48153 6.48803 6.49268 6.49887 6.50472 6.50918 6.50949 6.51712 6.52438 6.53075 6.53905 6.54400 6.54804 6.54865 6.55780 6.55842 6.56633 6.57104 6.57896 6.58179 6.58701 6.58867 6.59567 6.60154 6.60835 6.61194 6.61691 6.62596 6.63022 6.63439 6.63613 6.64280 6.64743 6.66383 6.66631 6.67228 6.68077 6.68087 6.68574 6.70864 6.70960 6.72170 6.72202 6.72229 6.73077 6.74037 6.75661 6.75703 6.78421 6.79067 6.81203 6.81750 6.83110 6.84844 6.84866 6.85436 6.85725 6.86285 6.87140 6.87307 6.89227 6.89453 6.90445 6.90447 6.91025 6.91371 6.92843 6.93852 6.94534 6.97140 6.97757 6.99249 6.99677 7.00468 7.00484 7.01605 7.03138 7.04318 7.05045 7.05969 7.06132 7.07635 7.08989 7.10533 7.11132 7.11441 7.12750 7.15353 7.15710 7.16305 7.17948 7.19316 7.20705 7.20784 7.21565 7.22143 7.25813 7.26142 7.26737 7.27200 7.27708 7.27950 7.28516 7.28918 7.30200 7.30577 7.31644 7.32344 7.32432 7.32937 7.34421 7.34672 7.35332 7.36433 7.37497 7.37778 7.38009 7.38825 7.39256 7.39420 7.40111 7.40774 7.40940 7.42423 7.43024 7.43539 7.44136 7.44194 7.47218 7.48761 7.51038 7.52626 7.53034 7.53663 7.54081 7.54950 7.55950 7.56582 7.57236 7.57659 7.58489 7.59222 7.60627 7.62725 7.63694 7.65744 7.66969 7.67363 7.67503 7.69133 7.69368 7.70298 7.70414 7.71400 7.73254 7.74970 7.76705 7.77048 7.77546 7.77587 7.78982 7.79087 7.79192 7.79546 7.80167 7.80783 7.83704 7.83744 7.85165 7.85797 7.87592 7.88780 7.90259 7.91360 7.91819 7.93075 7.93173 7.94259 7.94354 7.95007 7.96028 7.96124 7.96419 7.97269 7.97334 7.98217 7.99743 7.99890 7.99995 8.01122 8.02135 8.04914 8.05043 8.07650 8.08145 8.08173 8.08539 8.08599 8.09743 8.10030 8.10466 8.11362 8.12095 8.12782 8.12899 8.13247 8.13510 8.14341 8.14438 8.14996 8.15710 8.16009 8.16278 8.16928 8.17389 8.18249 8.19162 8.20048 8.20591 8.20835 8.21786 8.22274 8.22952 8.23005 8.23715 8.24116 8.25384 8.25992 8.26142 8.27279 8.27992 8.28505 8.29344 8.29738 8.31547 8.31569 8.31991 8.32325 8.32822 8.33576 8.33976 8.34664 8.35267 8.35601 8.36627 8.38187 8.39739 8.40229 8.42304 8.42389 8.46130 8.47320 8.47938 8.48830 8.50284 8.50585 8.50767 8.50847 8.52236 8.52835 8.53832 8.53943 8.57154 8.57286 8.57769 8.58427 8.58984 8.60088 8.61301 8.65009 8.66474 8.67245 8.68378 8.69055 8.70959 8.72346 8.73152 8.73408 8.74787 8.75259 8.75598 8.77283 8.77360 8.79029 8.79240 8.80201 8.90754 8.90780 8.91678 8.94814 8.94823 8.97735 9.00175 9.02310 9.13994 9.16658 9.22368 9.23051 9.29430 9.30185 9.32192 9.33858 9.37782 9.37912 9.39198 9.41233 9.49713 9.49752 9.51531 9.51754 9.52463 9.53439 9.53565 9.54582 9.55499 9.56472 9.57683 9.59828 9.59987 9.61842 9.62331 9.65457 9.65841 9.66448 9.66556 9.66877 9.68227 9.68635 9.70636 9.71222 9.78119 9.78210 9.80706 9.84748 9.84870 9.89576 9.90778 9.92193 9.92805 9.92932 9.94252 9.94283 9.97412 10.02055 10.02087 10.04020 10.04749 10.05924 10.09593 10.11695 10.14036 10.14839 10.19481 10.19657 10.20068 10.21453 10.21675 10.34127 10.35329 10.43264 10.48833 10.48886 10.52839 10.53211 10.54745 10.60083 10.60265 10.61581 10.63136 10.71770 10.71917 11.17787 11.43904 11.47588 11.97126 11.97348 12.12931 12.43951 12.44473 12.55801 12.56123 12.59624 12.60446 12.74680 12.74709 12.90033 13.00581 13.00880 28.01497 28.11635 28.15349 28.45947 28.50189 28.54625 28.57098 28.58591 28.58612 28.85459 28.87876 29.01445 29.03353 29.05130 29.05150 29.31702 29.37200 29.40585 145.53639 145.63898 145.67989 145.98923 146.01203 146.03548 146.05969 146.06953 146.07049 146.31741 146.33908 146.47014 146.49227 146.50950 146.51000 146.80064 146.86158 146.90204 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H H -0.400804 -0.279817 -0.401150 0.310947 -0.509783 0.310603 0.225471 0.253944 0.225495 0.211382 0.354065 -0.322963 -0.350068 -0.283198 0.220575 -0.270134 0.220820 -0.293870 0.253284 0.250997 0.247373 0.353325 -0.322251 -0.349890 -0.283569 0.220606 -0.270103 0.220803 -0.293710 0.253298 0.250997 0.247324 -0.00000 -0.0170 0.0291 -0.0183 0.0384 -92.5736 -93.3541 -110.2082 0.8059 -2.3391 3.9743 6.1384 5.3579 -11.4962 0.8059 -2.3391 3.9743 -197.1723 -664.1982 -3.0238 -43.2910 -218.3004 -26.4892 -71.3356 -263.1722 20.3285 -24.3694 -5133.6438 -5634.0825 -317.5539 -1498.3854 -111.7230 -1339.9034 111.3423 1.5135 -13.7349 -1764.9344 -1024.9540 -1151.4868 -78.0338 -65.7636 -564.6536 GINC-NODE018 QSB14101 2026-03-04T00:00:00.000 0 sp ma-qzvp 0 1 Version=ES64L-G16RevC.01 HF=-694.3759537 RMSD=1.837e-09 Dipole=-0.0066924,0.011466,-0.0072096 Quadrupole=4.5637344,3.983438,-8.5471724,0.5992032,-1.7390767,2.954796 PG=C01 [X(C18H14)] 0 0.6581460723 -0.0434862532 0.3531394816 0 2.0436640062 -0.0317450627 0.4623809135 0 2.7476911236 1.1617095532 0.3535877975 0 2.0686671785 2.3637684062 0.1328243122 0 0.6762844137 2.3390941969 0.0244228856 0 -0.0423634917 1.1461443262 0.1321389254 0 0.1140842356 -0.9747430218 0.4622750987 0 2.5768527828 -0.9562867585 0.6501634279 0 3.826219067 1.1664544473 0.4628878481 0 0.1452189367 3.2599571994 -0.1923626336 0 2.8118483007 3.6429431186 0.0071544754 0 2.3140820449 4.8172366978 0.5810250797 0 4.024958138 3.6987008262 -0.6866002499 0 3.0099929581 6.015276722 0.463986813 0 1.3862638609 4.7857395937 1.141392594 0 4.7212422235 4.8964817864 -0.8040152041 0 4.4132818923 2.8016802567 -1.155969247 0 4.2162311828 6.0591503178 -0.2290800409 0 2.6133998952 6.9139464454 0.9216700758 0 5.6555793955 4.9232973305 -1.3523309833 0 4.7586046604 6.9925800963 -0.3206407141 0 -1.5216785117 1.1428737029 0.0059094579 0 -2.2895313837 2.1619369996 0.5785834953 0 -2.1767960428 0.1193435958 -0.6864387093 0 -3.675058059 2.157957434 0.4622575304 0 -1.7980669416 2.9505847484 1.1374720471 0 -3.5622777428 0.1148912799 -0.8031191313 0 -1.5943452904 -0.665971655 -1.1552246022 0 -4.3164520882 1.1341262586 -0.2289398867 0 -4.2549698273 2.9512359093 0.9191751659 0 -4.0528627362 -0.6816634404 -1.3500990375 0 -5.3960881429 1.1307683026 -0.3196726949