Gaussian 16 10-Aug-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 (5D, 7F) def2TZVP UMN15 def2TZVP SP #p gfinput gfprint scf(maxcyc=500,XQC) nosymm mn15/def2tzvp geom=checkpoint guess=read sp scrf(smd,solvent=benzene,nonequilibrium=write) integral(grid=superfine) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:10,14,2,1,3,5,6,4;19/E:(1,2)(4,5)(7,8);/CRV:3.3,4.3,5.3,6.3,7.3,8.3;1.3/rA:22C3C3C3C3C3C3HHHCHHHCHHHHC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s6;s10;s10;s10;s4;s14;s14;s14;s5;;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g16 Output=Me-XyH_i3_sCC_33ts_tzvp-sf.log nprocshared=24 mem=90GB oldchk=Me-XyH_i3_sCC_33ts chk=Me-XyH_i3_sCC_33ts_tzvp-sf #p gfinput gfprint scf(maxcyc=500,XQC) nosymm mn15/def2tzvp geom=check 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=101,11=2,14=-4,24=110,25=1,30=1,70=5032201,72=12,74=-73,75=-7,116=-2/1,2,3 4/5=1/1 5/5=2,7=500,8=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 Me radical + xylene 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 12 12 12 12 12 12 1 1 1 12 1 1 1 12 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 0 1 1 1 0 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 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/g16/l101.exe) 0.10000e-02 0.10000e-05 F 22 1.00e+00 60 F IExCor= 7252 DFT=T Ex+Corr=MN15 ExCW=0 ScaHFX= 0.440000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. PCM SMD-Coulomb. Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.410541 0.000000 2.443418 1.410533 0.000000 2.836277 2.445303 1.400308 0.000000 2.436748 2.810182 2.436770 1.436938 0.000000 1.400272 2.445289 2.836273 2.489808 1.436965 0.000000 1.104192 2.182177 3.442573 3.939732 3.439823 2.165046 0.000000 2.180978 1.102061 2.180914 3.439813 3.911680 3.439829 2.511457 0.000000 3.442624 2.182239 1.104200 2.165036 3.439816 3.939735 4.351377 2.511460 0.000000 2.544484 3.839883 4.342916 3.859286 2.542782 1.507472 2.756698 4.723832 5.445895 0.000000 3.246941 4.466893 4.869105 4.259537 2.871441 2.174605 3.476473 5.365677 5.960813 1.113584 0.000000 3.319841 4.514330 4.835766 4.163133 2.846203 2.175594 3.592302 5.439427 5.909458 1.111507 1.782184 0.000000 2.665104 4.071399 4.874225 4.658316 3.475030 2.174471 2.410089 4.761847 5.955597 1.108427 1.795675 1.797255 0.000000 4.342965 3.839992 2.544642 1.507496 2.542627 3.859263 5.445952 4.723928 2.756853 5.069263 5.343227 5.185290 5.981902 0.000000 4.836232 4.515201 3.320706 2.175670 2.845397 4.162912 5.910011 5.440534 3.593469 5.184626 5.515910 5.059581 6.141514 1.111505 0.000000 4.868586 4.466046 3.246234 2.174542 2.871797 4.259629 5.960247 5.364556 3.475467 5.343902 5.388078 5.518141 6.320870 1.113609 1.782172 0.000000 4.874494 4.071826 2.665549 2.174573 3.474961 4.658373 5.955865 4.762312 2.410633 5.981863 6.320623 6.141570 6.816438 1.108419 1.797307 1.795614 0.000000 3.421613 3.900819 3.421634 2.185401 1.107004 2.185401 4.335429 5.002716 4.335412 2.730994 2.885268 2.677496 3.804498 2.730872 2.676018 2.886500 3.804248 0.000000 3.557992 3.861627 3.558223 2.818641 2.199568 2.818652 4.369065 4.794721 4.369311 3.475507 3.067775 4.106165 4.325989 3.474708 4.103994 3.066659 4.326191 2.488140 0.000000 3.170107 3.283487 3.169794 2.884060 2.575671 2.884732 3.914633 4.063126 3.914100 3.761077 3.488934 4.580256 4.409001 3.759280 4.577773 3.486015 4.408211 3.227636 1.102762 0.000000 4.439312 4.522223 3.892119 2.972342 2.686421 3.671808 5.343239 5.454523 4.520015 4.379135 3.976386 4.841142 5.313884 3.115881 3.737866 2.397703 3.938975 2.725015 1.102391 1.872722 0.000000 3.891120 4.521544 4.439222 3.671948 2.686632 2.971959 4.518809 5.453712 5.343210 3.116528 2.398631 3.740664 3.938205 4.378979 4.839651 3.976452 5.314429 2.725757 1.102398 1.872690 1.867217 0.000000 2.0860342 1.4392749 1.0752337 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -350.147661596755 -350.255170000274 -0.107508403519 -350.363058054633 -0.107888054359 -350.365806843542 -0.002748788909 -350.365865982232 -0.000059138691 -350.365893080308 -0.000027098076 -350.365897262924 -0.000004182616 -350.365898694387 -0.000001431463 -350.365899697133 -0.000001002746 -350.365899925870 -0.000000228737 -350.365899961229 -0.000000035359 -350.365899973068 -0.000000011839 -350.365899975782 -0.000000002714 -350.365899976078 -0.000000000296 -350.365899976109 -0.000000000031 -350.365899976112 -0.000000000003 -350.365899976 16 0.7873 3.466633289722e+02 -1.670951304264e+03 5.434792675645e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12079259300 LenY= 12079097255 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. 0.7873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H C H H H C H H H H C H H H 13 13 13 13 13 13 1 1 1 13 1 1 1 13 1 1 1 1 13 1 1 1 -0.01358 0.01027 -0.01358 0.01392 -0.00153 0.01392 0.00258 -0.00547 0.00258 -0.00870 0.00486 0.00367 0.00060 -0.00870 0.00366 0.00487 0.00060 0.01018 0.14493 -0.01382 -0.01300 -0.01300 -15.26592 11.54292 -15.26685 15.64718 -1.72055 15.64938 11.54095 -24.47161 11.54144 -9.77538 21.72445 16.41452 2.68057 -9.77659 16.37479 21.75163 2.68976 45.51376 162.92879 -61.77933 -58.09969 -58.10511 -5.44726 4.11880 -5.44759 5.58330 -0.61394 5.58409 4.11810 -8.73208 4.11827 -3.48810 7.75182 5.85711 0.95650 -3.48853 5.84293 7.76152 0.95977 16.24044 58.13704 -22.04440 -20.73141 -20.73335 -5.09216 3.85030 -5.09247 5.21934 -0.57392 5.22007 3.84965 -8.16285 3.84981 -3.26072 7.24650 5.47529 0.89414 -3.26112 5.46204 7.25556 0.89721 15.18176 54.34719 -20.60737 -19.37997 -19.38178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.051640 -0.127897 0.048047 -0.124632 0.071201 -0.127950 0.002409 -0.009132 -0.002227 0.002027 0.005926 0.002197 0.002154 0.000928 -0.001386 0.001550 0.002793 -0.001992 -0.388018 -0.028648 -0.025180 0.053190 0.049304 -0.107146 0.052629 -0.115819 0.058018 -0.112255 0.000818 0.008224 0.005403 -0.001950 -0.002676 -0.002197 -0.000624 -0.000972 0.001264 0.001594 -0.001319 -0.007817 -0.319666 0.013044 0.031627 -0.046777 -0.100944 0.235044 -0.100676 0.240451 -0.129219 0.240205 -0.003226 0.000908 -0.003176 -0.000076 -0.003250 0.000000 -0.001530 0.000044 0.000122 -0.003143 -0.001474 0.009809 0.707684 0.015604 -0.006447 -0.006413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.002491 -0.016139 -0.000653 -0.009788 0.010339 -0.007746 -0.003939 -0.014966 -0.001286 0.002267 0.002444 -0.000253 0.003182 0.002800 0.001721 0.004904 0.002763 0.004999 -0.052028 -0.036463 0.041629 -0.003879 0.022929 -0.043433 0.008697 -0.051634 0.026269 -0.044471 0.001726 0.001646 -0.000724 0.002755 0.002706 0.003543 0.000993 -0.003328 -0.002554 -0.002856 -0.001699 0.000192 -0.176161 0.015303 -0.006959 -0.008843 -0.026098 0.082335 -0.034295 0.087907 -0.049343 0.092138 -0.000173 -0.002522 -0.001636 0.002198 0.001598 0.000900 0.001284 -0.001307 -0.002647 -0.001646 -0.000257 -0.000177 0.326829 -0.025360 0.013191 0.013077 -0.1375 0.1596 0.9776 0.671 0.741 -0.0265 0.7286 -0.6523 0.209 -0.1084 0.048 0.0604 -14.55 6.439 8.111 -5.192 2.298 2.894 -4.853 2.148 2.706 1 C 13 0.8669 0.4984 -0.0091 -0.4844 0.8378 -0.2517 -0.1178 0.2226 0.9678 -0.1367 -0.1226 0.2593 -18.347 -16.446 34.792 -6.547 -5.868 12.415 -6.12 -5.486 11.605 2 C 13 -0.0534 0.2077 0.9767 0.9782 0.2073 0.0094 -0.2005 0.956 -0.2143 -0.1084 0.048 0.0605 -14.552 6.44 8.112 -5.193 2.298 2.895 -4.854 2.148 2.706 3 C 13 -0.3635 0.8952 -0.2581 0.9221 0.3851 0.0371 -0.1326 0.2245 0.9654 -0.1372 -0.1308 0.268 -18.409 -17.551 35.961 -6.569 -6.263 12.832 -6.141 -5.855 11.995 4 C 13 -0.1284 0.2403 0.9622 -0.4816 0.833 -0.2723 0.867 0.4983 -0.0088 -0.145 0.0682 0.0769 -19.464 9.148 10.316 -6.945 3.264 3.681 -6.493 3.051 3.441 5 C 13 -0.5946 0.7621 -0.2561 0.796 0.6028 -0.0543 -0.113 0.2362 0.9651 -0.1372 -0.1308 0.268 -18.408 -17.55 35.958 -6.568 -6.262 12.831 -6.14 -5.854 11.994 6 C 13 -0.4203 -0.3121 0.852 0.4708 0.7276 0.4988 0.7756 -0.6108 0.1589 -0.004 -0.0018 0.0059 -2.142 -0.987 3.129 -0.764 -0.352 1.116 -0.715 -0.329 1.044 7 H 1 0.8669 0.4985 -0.0091 -0.0817 0.16 0.9837 -0.4918 0.852 -0.1795 -0.0178 4.0E-4 0.0174 -9.473 0.193 9.281 -3.38 0.069 3.312 -3.16 0.064 3.096 8 H 1 0.4946 0.2139 0.8424 0.8577 0.0364 -0.5129 -0.1404 0.9762 -0.1654 -0.004 -0.0018 0.0059 -2.143 -0.987 3.129 -0.765 -0.352 1.117 -0.715 -0.329 1.044 9 H 1 -0.1283 0.8757 -0.4655 -0.6613 0.2742 0.6982 0.7391 0.3974 0.5439 -0.0035 -0.0018 0.0053 -0.463 -0.244 0.708 -0.165 -0.087 0.252 -0.154 -0.082 0.236 10 C 13 -0.0765 -0.5729 0.816 -0.3745 0.775 0.509 0.924 0.2667 0.2739 -0.0046 -0.0028 0.0074 -2.468 -1.498 3.966 -0.881 -0.535 1.415 -0.823 -0.5 1.323 11 H 1 -0.4433 -0.6232 0.6443 -0.4028 0.7806 0.4779 0.8008 0.0476 0.5971 -0.0033 -0.0015 0.0048 -1.765 -0.809 2.574 -0.63 -0.289 0.918 -0.589 -0.27 0.859 12 H 1 -0.4149 0.8014 -0.4309 -0.4302 0.2445 0.869 0.8018 0.5459 0.2433 -0.003 -0.0017 0.0046 -1.58 -0.886 2.466 -0.564 -0.316 0.88 -0.527 -0.295 0.823 13 H 1 0.6993 -0.5459 0.4615 0.1046 0.7168 0.6894 0.7071 0.4338 -0.5584 -0.0035 -0.0018 0.0053 -0.463 -0.244 0.708 -0.165 -0.087 0.252 -0.155 -0.081 0.236 14 C 13 0.7713 0.0755 0.632 -0.4651 0.7446 0.4788 0.4345 0.6632 -0.6094 -0.0033 -0.0015 0.0048 -1.766 -0.807 2.573 -0.63 -0.288 0.918 -0.589 -0.269 0.858 15 H 1 0.5456 -0.2158 0.8098 -0.4734 0.718 0.5102 0.6916 0.6617 -0.2896 -0.0046 -0.0028 0.0074 -2.47 -1.499 3.969 -0.881 -0.535 1.416 -0.824 -0.5 1.324 16 H 1 -0.4908 0.758 -0.4296 0.0185 0.502 0.8647 0.8711 0.4164 -0.2604 -0.003 -0.0017 0.0046 -1.58 -0.886 2.466 -0.564 -0.316 0.88 -0.527 -0.295 0.822 17 H 1 -0.4983 0.8669 0.0122 0.8669 0.4985 -0.0088 0.0137 -0.0062 0.9999 -0.0107 9.0E-4 0.0098 -5.705 0.47 5.236 -2.036 0.168 1.868 -1.903 0.157 1.746 18 H 1 0.8657 0.5005 -0.0099 -0.4779 0.8204 -0.314 -0.1491 0.2765 0.9494 -0.4161 -0.4144 0.8305 -55.836 -55.614 111.449 -19.924 -19.844 39.768 -18.625 -18.551 37.176 19 C 13 0.8666 0.499 -0.0093 -0.2889 0.5166 0.806 -0.407 0.6958 -0.5918 -0.0498 -0.0061 0.0559 -26.575 -3.273 29.849 -9.483 -1.168 10.651 -8.865 -1.092 9.956 20 H 1 0.8403 -0.4688 0.2722 -0.3057 0.0047 0.9521 0.4476 0.8833 0.1394 -0.0507 -0.0041 0.0548 -27.028 -2.213 29.241 -9.644 -0.79 10.434 -9.015 -0.738 9.754 21 H 1 PT2542.200S 2023-08-10T14:59:45.000 -10.04088 -10.04083 -10.03904 -10.03903 -0.89681 -0.81977 -0.79584 -0.73131 -0.71245 -0.70488 -0.63288 -0.60136 -0.53597 -0.50488 -0.48012 -0.46470 -0.45973 -0.44824 -0.43687 -0.43486 -0.42789 -0.42688 -0.40341 -0.38290 -0.36903 -0.36753 -0.31337 -0.27526 -0.19116 0.01847 0.02435 0.07400 0.10235 0.10288 0.11887 0.13132 0.13625 0.14511 0.15262 0.15272 0.16505 0.17170 0.17712 0.18761 0.19050 0.20034 0.21505 0.22762 0.23187 0.24095 0.24260 0.26809 0.27291 0.27320 0.29338 0.30437 0.30587 0.30922 0.32423 0.32628 0.33288 0.34157 0.34431 0.35884 0.37424 0.38792 0.39127 0.40624 0.42065 0.43946 0.44726 0.45061 0.46058 0.46562 0.47638 0.47902 0.49405 0.50257 0.50775 0.51496 0.51783 0.52084 0.52961 0.54103 0.55080 0.55155 0.55427 0.56452 0.57095 0.58200 0.59681 0.60296 0.61667 0.63600 0.64267 0.67618 0.68873 0.70363 0.71258 0.73962 0.74756 0.76078 0.76923 0.79596 0.80974 0.81285 0.84396 0.85832 0.85991 0.87636 0.92055 0.93040 0.93050 0.95018 0.96695 0.98530 0.99875 1.01338 1.01654 1.04321 1.06740 1.07075 1.08993 1.09937 1.10655 1.11923 1.12513 1.13573 1.15877 1.19399 1.21075 1.22463 1.25050 1.26000 1.26121 1.27985 1.28110 1.30591 1.34120 1.35495 1.38237 1.39655 1.42978 1.46014 1.48150 1.48368 1.50700 1.51466 1.53457 1.54322 1.54786 1.55629 1.55697 1.56544 1.57243 1.58252 1.59134 1.60736 1.61213 1.61822 1.62561 1.64939 1.65171 1.66690 1.67439 1.68418 1.69800 1.72300 1.72836 1.76004 1.78641 1.81519 1.82076 1.85773 1.90211 1.92059 1.93808 1.94567 1.96105 1.99094 2.00692 2.02823 2.04061 2.04148 2.05779 2.07633 2.10162 2.10466 2.12007 2.12954 2.14257 2.14845 2.16149 2.17927 2.21244 2.21322 2.23602 2.24680 2.27114 2.27821 2.30458 2.31543 2.31596 2.33613 2.37165 2.39095 2.39129 2.45616 2.46019 2.47007 2.47731 2.48528 2.50524 2.51333 2.51748 2.53037 2.54338 2.55235 2.56087 2.57196 2.58202 2.63218 2.63579 2.63994 2.64483 2.67370 2.68657 2.68893 2.72253 2.74178 2.74245 2.76165 2.76410 2.79869 2.79978 2.81773 2.82869 2.84379 2.86506 2.87804 2.89487 2.92199 2.92508 2.93424 2.94526 2.94894 2.95166 2.99980 3.00486 3.02472 3.03123 3.05663 3.06680 3.07595 3.08896 3.09560 3.09823 3.12060 3.14517 3.15067 3.15611 3.15615 3.18433 3.19886 3.20616 3.20627 3.21856 3.22089 3.22496 3.24660 3.25302 3.26340 3.27295 3.29655 3.32633 3.34698 3.35902 3.36874 3.38561 3.39417 3.40543 3.41209 3.44641 3.46417 3.46486 3.49069 3.51133 3.51502 3.53303 3.54891 3.58388 3.58495 3.61431 3.61647 3.66488 3.67238 3.68034 3.70849 3.72661 3.74677 3.78635 3.79526 3.86291 3.88396 3.91164 3.93038 3.93110 3.96668 4.00755 4.02314 4.03965 4.04096 4.07086 4.07219 4.07570 4.12116 4.12180 4.14026 4.16153 4.18910 4.19583 4.24513 4.26141 4.29825 4.33655 4.35084 4.36811 4.43308 4.49426 4.50717 4.53409 4.58175 4.62579 4.68925 4.73053 4.83098 4.94784 5.02116 5.04528 5.09582 5.21424 5.22899 5.35626 21.30568 21.31879 21.52522 21.53836 21.71804 21.77287 21.86859 22.02967 22.26515 -10.05935 -10.05327 -10.05322 -10.04366 -10.04174 -10.04163 -10.03921 -10.03920 -10.03894 -0.89323 -0.81568 -0.79196 -0.72701 -0.71300 -0.67958 -0.62843 -0.59885 -0.53661 -0.50312 -0.47670 -0.45804 -0.45402 -0.44400 -0.43566 -0.43033 -0.42439 -0.41951 -0.40289 -0.37515 -0.36709 -0.36614 -0.28775 -0.26846 -0.04361 0.02669 0.04614 0.07553 0.10305 0.10363 0.12129 0.13146 0.13621 0.14761 0.15273 0.15351 0.16573 0.17350 0.18120 0.18806 0.19059 0.20630 0.21703 0.23336 0.23782 0.23984 0.24277 0.27209 0.27471 0.28497 0.30011 0.30487 0.30763 0.31694 0.32363 0.33167 0.34076 0.34121 0.34576 0.36259 0.37323 0.38637 0.39563 0.41040 0.42338 0.44417 0.45213 0.45310 0.46117 0.46750 0.47678 0.47932 0.49463 0.50221 0.51033 0.51488 0.51882 0.52045 0.52483 0.54170 0.54862 0.55439 0.55460 0.56509 0.56809 0.58084 0.60158 0.60446 0.62091 0.63636 0.64297 0.67496 0.68854 0.70261 0.71337 0.74031 0.75153 0.76370 0.77050 0.80136 0.81365 0.81818 0.84551 0.86145 0.86425 0.87832 0.92293 0.93221 0.93723 0.95996 0.96770 0.99913 1.00221 1.01679 1.02037 1.05119 1.06878 1.07782 1.09242 1.10501 1.11016 1.12105 1.13311 1.13399 1.16237 1.19284 1.20897 1.22967 1.25346 1.26174 1.26989 1.28197 1.28483 1.31030 1.34568 1.35703 1.38984 1.39854 1.44450 1.46721 1.48078 1.49185 1.50710 1.50990 1.53206 1.54774 1.55469 1.55560 1.56145 1.56754 1.56786 1.58577 1.59050 1.61040 1.61654 1.61982 1.62665 1.64847 1.65254 1.66502 1.68114 1.69032 1.69488 1.71976 1.73025 1.75883 1.78743 1.82033 1.82409 1.86565 1.90578 1.92190 1.93891 1.94781 1.96186 1.99449 2.00803 2.02713 2.03515 2.04057 2.06136 2.07108 2.10110 2.10164 2.12035 2.12806 2.14188 2.14852 2.16331 2.18050 2.20557 2.20651 2.23240 2.24677 2.26864 2.27613 2.30602 2.31596 2.31703 2.33961 2.37537 2.38867 2.39249 2.45841 2.46051 2.47118 2.47722 2.48529 2.50577 2.51201 2.51701 2.52936 2.54192 2.54532 2.55543 2.57149 2.57624 2.63457 2.63622 2.63890 2.64753 2.67538 2.68787 2.69091 2.72749 2.74330 2.76345 2.76422 2.76764 2.79889 2.79935 2.82513 2.82837 2.84609 2.86795 2.88175 2.89083 2.92234 2.92993 2.93733 2.95048 2.95368 2.96114 3.00973 3.00983 3.02619 3.03366 3.06132 3.06792 3.07967 3.09392 3.09853 3.10776 3.13147 3.15313 3.15543 3.15973 3.16483 3.18392 3.20044 3.20490 3.20613 3.21778 3.22493 3.22838 3.25210 3.25274 3.27679 3.28152 3.30041 3.32508 3.34971 3.36107 3.37267 3.37933 3.39384 3.40367 3.41362 3.41951 3.46892 3.47431 3.50513 3.50966 3.52322 3.53494 3.54673 3.58240 3.58339 3.61830 3.62189 3.66828 3.67241 3.69492 3.70910 3.72216 3.76098 3.78755 3.79112 3.86145 3.88950 3.91020 3.92682 3.92935 3.96675 3.98690 4.00774 4.01225 4.02525 4.04100 4.06748 4.07129 4.10848 4.11844 4.14369 4.15811 4.18407 4.19347 4.24632 4.26141 4.29029 4.32526 4.34674 4.36471 4.37149 4.49335 4.50750 4.52702 4.56774 4.61520 4.68155 4.71907 4.82267 4.93767 5.01149 5.03989 5.08591 5.20328 5.22384 5.34802 21.31436 21.33252 21.52422 21.53707 21.71523 21.77776 21.86418 22.03606 22.26704 -0.3290 0.5692 -0.3119 0.7277 -53.3212 -51.9264 -61.5751 0.5454 0.9258 -2.6239 2.2864 3.6812 -5.9676 0.5454 0.9258 -2.6239 -81.1125 -295.9625 -36.1877 -24.4693 -98.2734 -8.4346 -33.5847 -110.8937 -16.9110 -0.2904 -907.7339 -1770.9281 -312.8815 -223.7782 1.3364 -212.9517 -97.9992 3.0496 -99.0628 -444.8192 -215.4710 -371.7686 -26.7229 2.2923 -82.5069 GINC-T7820 DJN 2023-08-10T00:00:00.000 0 Me radical + xylene 0 2 Version=ES64L-G16RevC.01 HF=-350.3659 S2=0.787285 S2-1=0. S2A=0.750908 RMSD=7.115e-09 Dipole=-0.1294487,0.2239518,-0.1227037 Quadrupole=1.6998889,2.736865,-4.4367539,0.4055286,0.6882818,-1.9507931 PG=C01 [X(C9H13)] 0 0.1405353415 0.0524190786 0.1665854163 0 1.5386660171 0.0752460212 0.3518813424 0 2.2586752601 1.2703237862 0.1445686935 0 1.5981760675 2.4595562632 -0.1875914244 0 0.1613503758 2.4604974085 -0.2055240025 0 -0.5601217391 1.2184250138 -0.165486628 0 -0.4119225514 -0.8988964623 0.2616116767 0 2.0746632518 -0.8521517099 0.6110703482 0 3.3601223597 1.2701183101 0.2224863829 0 -2.0516851746 1.2209817364 -0.3838961048 0 -2.5726188043 1.8212447436 0.396092849 0 -2.3184283548 1.6767476356 -1.3619419956 0 -2.4687927072 0.1943842071 -0.3568970118 0 2.3424071776 3.7483205211 -0.4279031422 0 2.0661795753 4.2011785774 -1.4046642279 0 2.0987005544 4.5060395511 0.3509382406 0 3.4398039528 3.5927025704 -0.4181428819 0 -0.3496750385 3.3413970951 -0.6394890564 0 -0.2262623495 3.1709655466 1.8397367679 0 0.2617924302 2.3331423188 2.3650347653 0 0.2918582089 4.1429705674 1.8847179125 0 -1.3261638536 3.2111962201 1.9020200803