Gaussian 16 7-Nov-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 18 18 49 49 433 (5D, 7F) def2TZVP 48 C1[X(C8H5F5)] UwB97XD def2TZVP SP #p UwB97XD/Def2TZVP scrf=(cpcm,solvent=acetonitrile) scf=(xqc,maxcon=128,maxcyc=32,conver=8) pop=nbo7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.07761599999998 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;17;7;8;9;10;18/rA:18nC0C0C0C0C0C0H0H0H0H0C0C0F0F0F0F0F0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0124,2.4039,.0919;-1.2066,1.7223,.0803;-1.2291,.3318,.0138;-.0306,-.3867,-.0401;1.1798,.296,-.028;1.2058,1.6944,.0373;.028,3.4937,.1423;-2.1436,2.2825,.1228;-.0466,-1.4763,-.0929;2.1593,2.2261,.0435;2.4869,-.4528,-.0665;-2.5348,-.4134,-.0036;2.319,-1.7619,-.2688;3.1649,-.3134,1.0811;3.285,.0021,-1.0409;-2.5976,-1.2801,1.0404;-2.6339,-1.1652,-1.1306;-3.4077,.2555,.0461; g16 /usr/local/gaussian16c01/g16/l1.exe "/scr/bastian/Gau-182065.inp" -scrdir="/scr/bastian/" chk=ar_cf2h_nbo.chk nproc=4 mem=400MW #p UwB97XD/Def2TZVP scrf=(cpcm,solvent=acetonitrile) scf=(xqc,maxcon=1 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2101,72=2,74=-58,116=2/1,2,3 4//1 5/5=2,6=8,7=32,8=3,13=1,38=5,53=2,85=128/2,8 6/7=2,8=2,9=2,10=2,28=1,40=1,113=1,114=1,124=3103/1,12 99/5=1,9=1/99 Molecule Name 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 1 12 12 19 19 19 19 19 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 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 1.0078250 0 0 0 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /usr/local/gaussian16c01/g16/l101.exe) 0.10000e-02 0.10000e-05 F 498 A 433 A 703 498 822.1898817560 18 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Grimme-D2 -0.0097896158 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.396662 0.000000 2.416846 1.392308 0.000000 2.794094 2.417777 1.398444 0.000000 2.412506 2.782231 2.409524 1.389730 0.000000 1.389396 2.412877 2.790285 2.421890 1.400097 0.000000 1.091051 2.160016 3.405040 3.885144 3.403018 2.153055 0.000000 2.159668 1.092529 2.157197 3.408269 3.874760 3.401673 2.486582 0.000000 3.885009 3.406847 2.163060 1.090915 2.156208 3.411478 4.976058 4.309577 0.000000 2.154792 3.403597 3.882100 3.410216 2.165566 1.091818 2.481767 4.304031 4.311840 0.000000 3.782731 4.288907 3.798788 2.518492 1.506930 2.502527 4.654551 5.381407 2.732503 2.701117 0.000000 3.799325 2.516471 1.503517 2.504669 3.781854 4.293763 4.674887 2.727077 2.707245 5.385566 5.022296 0.000000 4.775381 4.969046 4.129453 2.732008 2.364506 3.644018 5.747942 6.035345 2.389223 4.003387 1.335206 5.044652 0.000000 4.277906 4.925009 4.567577 3.387266 2.354197 2.993166 5.021526 5.986441 3.611654 2.921779 1.340163 5.802900 2.153075 0.000000 4.214473 4.938713 4.647408 3.485113 2.354630 2.889583 4.919285 6.002043 3.766118 2.718330 1.339163 5.926172 2.154307 2.148626 0.000000 4.613439 3.445459 2.350507 2.924927 4.230200 4.931461 5.521713 3.706774 2.798345 5.992964 5.268965 1.358270 5.110689 5.843204 6.370337 0.000000 4.608205 3.441084 2.350284 2.927833 4.230220 4.927834 5.514559 3.701054 2.804934 5.987806 5.278445 1.358356 5.062573 6.264402 6.033557 2.174294 0.000000 4.039149 2.645276 2.180151 3.438712 4.588250 4.832605 4.722138 2.390063 3.783585 5.905477 5.938062 1.100809 6.079801 6.677862 6.785138 2.000717 2.000445 0.000000 C8H5F5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.07761599999998 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;17;7;8;9;10;18/rA:18nC0C0C0C0C0C0H0H0H0H0C0C0F0F0F0F0F0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1896,2.4418,.0032;-1.4307,1.8013,.0082;-1.4994,.4107,.0027;-.3252,-.3489,-.0063;.9073,.2932,-.011;.9796,1.6914,-.0069;-.1379,3.5317,.0058;-2.3487,2.3936,.0157;-.3774,-1.4386,-.0114;1.9504,2.1909,-.0136;2.1887,-.4997,-.0021;-2.8292,-.2908,.0037;1.9788,-1.8101,-.1484;2.8601,-.3321,1.1457;3.011,-.1151,-.9866;-2.9311,-1.1078,1.084;-2.9427,-1.0881,-1.0902;-3.6795,.4083,.0143; 1.3396912 0.4724392 0.3981104 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= 494 494 494 494 494 MxSgAt= 18 MxSgA2= 18. 1 open 1 1 1 -806.694914458442 -806.859403992522 -0.164489534080 -807.152956931919 -0.293552939397 -807.186519903887 -0.033562971968 -807.189593182309 -0.003073278422 -807.189650735363 -0.000057553054 -807.189660041754 -0.000009306391 -807.189660626220 -0.000000584466 -807.189660747351 -0.000000121130 -807.189660761500 -0.000000014149 -807.189660764318 -0.000000002818 -807.189660764645 -0.000000000327 -807.189660764669 -0.000000000024 -807.189660765 13 -0.0000 8.039899133197e+02 -3.550468810814e+03 1.117109144590e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 419430400 LenX= 418926682 LenY= 418678180 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. -0.0000 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 H C C F F F F F H 13 13 13 13 13 13 1 1 1 1 13 13 19 19 19 19 19 1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 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-0.0 0.0 0.0 -0.0 0.0 0.0 1 C 13 0.7321 -0.4768 0.4865 -0.3257 0.3822 0.8648 0.5983 0.7916 -0.1245 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 2 C 13 0.9085 0.4179 0.0031 -0.031 0.0599 0.9977 -0.4168 0.9065 -0.0674 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 3 C 13 0.9982 0.0417 -0.0426 0.0428 -0.0033 0.9991 -0.0415 0.9991 0.0051 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 4 C 13 0.9061 -0.4222 0.0277 -0.03 0.0012 0.9995 0.4221 0.9065 0.0115 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 5 C 13 0.0133 0.0086 0.9999 -0.0037 1.0 -0.0086 0.9999 0.0035 -0.0134 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 6 C 13 -0.0678 -0.0892 0.9937 0.943 0.3195 0.0931 -0.3258 0.9434 0.0625 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 7 H 1 0.5225 0.8526 -0.0069 -0.1815 0.1192 0.9761 0.8331 -0.5088 0.217 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 H 1 0.9919 0.1229 -0.0329 -0.1182 0.9858 0.1195 0.0471 -0.1146 0.9923 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 9 H 1 -0.5029 0.8639 0.0266 0.8615 0.5035 -0.0658 0.0703 0.0102 0.9975 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 H 1 -0.3053 -0.3126 0.8995 0.4378 0.7928 0.4241 0.8456 -0.5233 0.1052 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 C 13 -0.3381 0.9246 0.1755 0.048 -0.1693 0.9844 0.9399 0.3413 0.0129 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 12 C 13 0.3061 -0.0829 0.9484 0.9508 -0.0244 -0.309 0.0488 0.9963 0.0714 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 13 F 19 0.4557 -0.3166 0.8319 0.5046 0.8618 0.0516 0.7333 -0.3963 -0.5525 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 14 F 19 0.462 0.7467 -0.4786 0.8845 -0.3483 0.3104 -0.0651 0.5667 0.8213 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 15 F 19 -0.0863 0.4231 0.902 0.887 -0.3796 0.2629 0.4536 0.8228 -0.3425 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 16 F 19 0.417 0.0407 0.908 0.9058 -0.1018 -0.4114 0.0756 0.994 -0.0793 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 17 F 19 PT1556.200S Tue Nov 7 11:05:40 2023 -24.85177 -24.84846 -24.84766 -24.82612 -24.82608 -10.54555 -10.45640 -10.32942 -10.32193 -10.32115 -10.31862 -10.31735 -10.31176 -1.43355 -1.37110 -1.34278 -1.33890 -1.30989 -0.99429 -0.91101 -0.88487 -0.81860 -0.80205 -0.74150 -0.72575 -0.69771 -0.69271 -0.68362 -0.64933 -0.64927 -0.61271 -0.60204 -0.57626 -0.57388 -0.56139 -0.54526 -0.53626 -0.53120 -0.52405 -0.51821 -0.51164 -0.50545 -0.50282 -0.48055 -0.47143 -0.45043 -0.43155 -0.36155 -0.35693 0.01999 0.02715 0.13021 0.15255 0.16332 0.16815 0.17632 0.18019 0.19170 0.20264 0.21648 0.22605 0.23567 0.23825 0.26732 0.27589 0.28485 0.28771 0.29407 0.30709 0.31330 0.32354 0.32690 0.33323 0.33504 0.35201 0.37761 0.37867 0.38373 0.38685 0.39129 0.40309 0.40831 0.42657 0.43368 0.44281 0.46078 0.46118 0.47108 0.49020 0.50200 0.51095 0.52008 0.53929 0.55069 0.55903 0.56615 0.57608 0.58960 0.59763 0.60842 0.61283 0.62787 0.64280 0.65558 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1.47129 1.48761 1.51903 1.54226 1.56170 1.56682 1.60385 1.63298 1.63514 1.66619 1.68217 1.69322 1.71365 1.72915 1.74536 1.74930 1.76501 1.78125 1.79117 1.83451 1.86749 1.88233 1.89450 1.93428 1.95222 1.96834 1.98709 2.01364 2.01537 2.02027 2.02813 2.03660 2.06117 2.06977 2.08413 2.11956 2.14684 2.17250 2.17467 2.19454 2.20443 2.20794 2.23360 2.23912 2.25088 2.26460 2.32729 2.32916 2.34443 2.36341 2.37856 2.39625 2.41449 2.43512 2.44918 2.46109 2.50397 2.51050 2.53826 2.54632 2.55268 2.56932 2.58464 2.59909 2.64268 2.65296 2.66204 2.66650 2.68677 2.68874 2.71080 2.73451 2.73646 2.76432 2.77634 2.78961 2.80921 2.83710 2.84631 2.87911 2.88689 2.88992 2.89115 2.91462 2.92181 2.93423 2.94734 2.99006 3.00500 3.02139 3.02490 3.03657 3.04726 3.07350 3.07501 3.08909 3.10340 3.12036 3.14458 3.15432 3.19228 3.19974 3.20557 3.20801 3.22300 3.23274 3.23520 3.25303 3.26094 3.26421 3.26796 3.28250 3.29922 3.32241 3.33312 3.34060 3.35556 3.38013 3.38709 3.39339 3.40732 3.42340 3.44843 3.45582 3.46317 3.48179 3.49495 3.51647 3.52698 3.53599 3.54548 3.55502 3.57968 3.59361 3.64532 3.66468 3.67886 3.68922 3.73813 3.74950 3.76653 3.79147 3.81809 3.82413 3.84345 3.85038 3.85393 3.89785 3.92345 3.92677 3.94974 3.97207 3.98341 4.01473 4.01975 4.03336 4.05437 4.06329 4.08608 4.09065 4.10751 4.15891 4.18311 4.19623 4.20295 4.24238 4.25606 4.29413 4.30766 4.31188 4.34860 4.36330 4.36895 4.42418 4.43183 4.47710 4.48562 4.56468 4.60083 4.72870 4.73794 4.77543 4.78218 4.84071 4.93023 4.99955 5.09041 5.11384 5.22819 5.29268 5.32286 5.33420 5.37525 5.40911 5.44730 5.48054 5.51406 5.57608 5.73927 6.87569 6.91578 6.91947 6.92691 6.93198 6.93255 6.93874 6.94084 6.94177 6.94532 6.95079 6.95552 6.96323 6.96565 6.97536 7.05024 7.05255 7.05730 7.08182 7.13489 7.14035 7.15934 7.18140 7.21398 7.32130 7.32427 7.39572 7.44140 7.44593 7.45478 7.49626 7.57678 7.58933 7.67385 7.70146 8.35906 8.37808 8.39262 8.39542 8.44427 8.50789 8.54057 8.54434 8.56053 8.64636 8.76401 8.78237 8.84158 8.86587 8.91165 8.91875 8.97394 9.02408 9.03426 9.07146 9.08648 9.09909 9.12370 9.17210 9.23823 22.05717 22.64865 22.75075 22.77936 22.87812 23.00081 23.10187 23.33741 57.13781 57.23487 57.32839 57.41901 57.47080 1-A. -1.6785 4.2812 -0.0025 4.5985 -72.5870 -64.2414 -76.2906 -4.7842 -0.1609 0.0580 -1.5473 6.7982 -5.2509 -4.7842 -0.1609 0.0580 -17.6163 -3.0354 -0.3712 5.4115 21.2192 0.3353 8.2542 -12.3121 0.2975 0.0606 -1875.5379 -640.8157 -207.5355 -48.9979 -0.5028 4.7861 -0.2135 -0.7873 0.1669 -432.5257 -384.3327 -167.2132 0.9548 0.3775 -2.0428 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-AE36 BASTIAN 2023-11-07T00:00:00.000 0 Molecule Name 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-807.1896608 S2=0. S2-1=0. S2A=0. RMSD=6.911e-09 Dipole=-0.7158936,1.6596057,0.0800015 Quadrupole=-0.9105671,4.787526,-3.8769589,-3.7439108,-0.3190183,0.4631178 PG=C01 [X(C8H5F5)] 0 0.0124282228 2.4039026944 0.0919082899 0 -1.2065812239 1.72232494 0.0803462816 0 -1.2290997384 0.3317900843 0.013801906 0 -0.0305776795 -0.3867409354 -0.0400846551 0 1.179795953 0.296046768 -0.0280140819 0 1.2057496386 1.6943785646 0.0373089248 0 0.0279788713 3.4936790609 0.142275819 0 -2.1436040361 2.2825064994 0.1228219219 0 -0.0465611835 -1.4762592936 -0.0929130494 0 2.1593270141 2.22609164 0.0435489289 0 2.4869082947 -0.4528291646 -0.0664858532 0 -2.5348382792 -0.4133996636 -0.0035631882 0 2.3189990746 -1.7619004685 -0.26875607 0 3.1649166594 -0.3134187615 1.0810799979 0 3.2850325478 0.0020941446 -1.0408576789 0 -2.5976265387 -1.2800979849 1.0403662611 0 -2.6338589385 -1.1651621036 -1.1305856425 0 -3.4076766585 0.2555289792 0.0461148881