Gaussian 16 29-Nov-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 16 16 43 44 396 (5D, 7F) def2TZVP 42 C1[X(C8H4F3N)] 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 0 167.0875096 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;7;8;9;10/rA:16nC0C0C0C0C0C0H0H0H0H0C0C0F0F0F0N0/rB:;;;;;;;;;;;;;;;/rC:-4.3397,-.7878,.0066;-2.8951,-.7528,-.0133;-2.2174,.4385,-.042;-2.9108,1.6867,-.0645;-4.3383,1.6635,-.0309;-5.0314,.4812,-.002;-2.3384,-1.6934,-.0077;-1.1245,.4306,-.0575;-4.8913,2.6065,-.0382;-6.1243,.4933,.012;-2.1763,2.9598,.0085;-5.0407,-2.0012,.0333;-1.9302,3.3989,1.28;-2.834,3.9829,-.5783;-.9573,2.8996,-.5685;-5.6286,-3.0183,.0541; g16 /usr/local/gaussian16c01/g16/l1.exe "/scr/bastian/Gau-449539.inp" -scrdir="/scr/bastian/" chk=bzcn_cf3_minus_nbo.chk nproc=8 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 12 12 12 12 12 12 1 1 1 1 12 12 19 19 19 14 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 14.0030740 0 0 0 0 0 0 1 1 1 1 0 0 1 1 1 2 -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 456 A 396 A 644 456 648.8261096271 16 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 -0.0080060094 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.445191 0.000000 2.451582 1.370858 0.000000 2.858374 2.440152 1.428075 0.000000 2.451601 2.814591 2.449296 1.428137 0.000000 1.445305 2.467155 2.814597 2.440149 1.370782 0.000000 2.196721 1.093010 2.135626 3.428768 3.907595 3.461409 0.000000 3.438988 2.130174 1.093125 2.183789 3.442362 3.907697 2.446994 0.000000 3.439082 3.907728 3.442361 2.183832 1.093162 2.130172 5.000736 4.350185 0.000000 2.196790 3.461372 3.907603 3.428805 2.135608 1.093013 4.372060 5.000708 2.447065 0.000000 4.327226 3.781634 2.522173 1.471547 2.521149 3.780887 4.656102 2.740022 2.738288 4.655100 0.000000 1.401574 2.482784 3.732093 4.259932 3.731964 2.482679 2.720045 4.610738 4.610638 2.719773 5.728598 0.000000 4.995597 4.454287 3.254916 2.387625 3.244847 4.446781 5.268486 3.353957 3.336738 5.257436 1.367530 6.355361 0.000000 5.036784 4.769718 3.637411 2.354210 2.818232 4.174082 5.726452 3.976519 2.533577 4.832389 1.350373 6.407297 2.147302 0.000000 5.036750 4.171795 2.814695 2.353990 3.639847 4.771615 4.828929 2.526924 3.980415 5.729321 1.350034 6.407391 2.147767 2.166895 0.000000 2.576510 3.550881 4.857397 5.434855 4.857062 3.550508 3.547411 5.674013 5.673595 3.546638 6.903448 1.174937 7.507410 7.564818 7.565071 0.000000 C8H4F3N(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.0875096 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;7;8;9;10/rA:16nC0C0C0C0C0C0H0H0H0H0C0C0F0F0F0N0/rB:;;;;;;;;;;;;;;;/rC:2.19,.0002,-.0036;1.4375,1.2339,-.0178;.0669,1.2254,-.0464;-.6675,.0009,-.0744;.0663,-1.2239,-.0465;1.4368,-1.2332,-.0177;1.9738,2.1862,-.0078;-.4727,2.176,-.0575;-.4739,-2.1742,-.0581;1.9727,-2.1858,-.0082;-2.1372,.0002,-.0013;3.5913,-.0004,.023;-2.6405,-.012,1.2702;-2.6946,-1.0781,-.593;-2.6946,1.0887,-.5733;4.7661,-.0011,.0437; 2.8072182 0.4594660 0.4238078 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= 451 451 451 451 451 MxSgAt= 16 MxSgA2= 16. 1 open 1 1 1 -661.351300522860 -661.520575497686 -0.169274974826 -661.660831214145 -0.140255716459 -661.683079840178 -0.022248626033 -661.685937707126 -0.002857866948 -661.686047300400 -0.000109593274 -661.686100673132 -0.000053372732 -661.686111837255 -0.000011164123 -661.686116724282 -0.000004887027 -661.686118503148 -0.000001778865 -661.686118898906 -0.000000395758 -661.686119039782 -0.000000140877 -661.686119074328 -0.000000034546 -661.686119080411 -0.000000006082 -661.686119081442 -0.000000001031 -661.686119081685 -0.000000000243 -661.686119081805 -0.000000000121 -661.686119081822 -0.000000000017 -661.686119081828 -0.000000000006 -661.686119082 19 0.7666 6.588350635903e+02 -2.868058426431e+03 8.987191401407e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 419430400 LenX= 419006570 LenY= 418798178 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. 0.7666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H C C F F F N 13 13 13 13 13 13 1 1 1 1 13 13 19 19 19 14 0.00832 -0.00322 -0.01405 0.02077 -0.01401 -0.00327 -0.00190 -0.00018 -0.00019 -0.00189 -0.01806 -0.02409 0.03797 0.00858 0.00802 0.01737 9.35094 -3.61963 -15.79692 23.35061 -15.74449 -3.67680 -8.49851 -0.79959 -0.82736 -8.44533 -20.30835 -27.07707 159.74696 36.09115 33.74181 5.61077 3.33665 -1.29157 -5.63673 8.33208 -5.61803 -1.31197 -3.03248 -0.28531 -0.29522 -3.01350 -7.24652 -9.66177 57.00169 12.87822 12.03992 2.00206 3.11914 -1.20738 -5.26928 7.78893 -5.25180 -1.22645 -2.83480 -0.26672 -0.27598 -2.81706 -6.77413 -9.03194 53.28585 12.03871 11.25506 1.87155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.164556 -0.065751 0.002324 -0.216562 0.002086 -0.065281 -0.002914 0.001650 0.001628 -0.002893 -0.006990 0.032346 0.092813 0.006590 0.005141 -0.237381 -0.176382 -0.069044 -0.004298 -0.227488 -0.004469 -0.068592 0.006188 0.002762 0.002771 0.006176 -0.021739 -0.042727 -0.078957 0.009067 0.008158 -0.199943 0.340938 0.134795 0.001974 0.444050 0.002383 0.133873 -0.003274 -0.004412 -0.004399 -0.003283 0.028730 0.010381 -0.013856 -0.015657 -0.013298 0.437324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.000016 -0.001680 0.004991 -0.000026 -0.004978 0.001686 0.008542 -0.002616 0.002634 -0.008485 0.000034 -0.000041 0.002072 0.038587 -0.036462 0.000023 -0.009612 -0.005756 0.001420 0.019412 0.001383 -0.005699 -0.000038 0.000261 0.000261 -0.000037 0.007655 0.000272 -0.110589 -0.021128 -0.021491 -0.012353 0.000015 0.000386 0.003519 -0.000038 -0.003536 -0.000435 0.000231 0.000283 -0.000280 -0.000228 0.000009 0.000003 -0.001230 -0.022770 0.023347 0.000052 0.0013 1.0 -0.0 0.9998 -0.0013 0.019 -0.019 0.0 0.9998 -0.1764 -0.1647 0.3411 -23.669 -22.106 45.775 -8.446 -7.888 16.334 -7.895 -7.374 15.269 1 C 13 0.3973 0.9176 0.0094 0.9172 -0.3974 0.0272 -0.0287 0.0021 0.9996 -0.0698 -0.0652 0.135 -9.362 -8.748 18.111 -3.341 -3.122 6.462 -3.123 -2.918 6.041 2 C 13 -0.4022 0.8773 -0.2618 -0.6006 -0.037 0.7987 0.691 0.4785 0.5418 -0.0076 7.0E-4 0.0069 -1.025 0.1 0.925 -0.366 0.036 0.33 -0.342 0.033 0.309 3 C 13 0.0024 1.0 -0.0 0.9996 -0.0024 -0.0293 0.0293 -1.0E-4 0.9996 -0.2275 -0.2171 0.4446 -30.527 -29.137 59.664 -10.893 -10.397 21.289 -10.183 -9.719 19.902 4 C 13 0.4078 0.8782 0.2499 -0.6277 0.0709 0.7752 0.6631 -0.473 0.5802 -0.0078 9.0E-4 0.0068 -1.045 0.126 0.919 -0.373 0.045 0.328 -0.349 0.042 0.306 5 C 13 -0.3966 0.918 -0.0092 0.9176 0.3967 0.0272 -0.0286 -0.0024 0.9996 -0.0693 -0.0647 0.134 -9.302 -8.685 17.986 -3.319 -3.099 6.418 -3.103 -2.897 6.0 6 C 13 0.8568 -0.5147 0.0316 -0.0334 0.0058 0.9994 0.5145 0.8574 0.0122 -0.008 -0.0033 0.0113 -4.293 -1.746 6.039 -1.532 -0.623 2.155 -1.432 -0.582 2.014 7 H 1 -0.0702 -0.0645 0.9954 0.7742 0.6257 0.0952 -0.629 0.7774 0.006 -0.0044 -4.0E-4 0.0049 -2.374 -0.23 2.604 -0.847 -0.082 0.929 -0.792 -0.077 0.869 8 H 1 -0.0708 0.0645 0.9954 0.7755 -0.6241 0.0956 0.6274 0.7787 -0.0058 -0.0044 -5.0E-4 0.0049 -2.367 -0.245 2.612 -0.845 -0.087 0.932 -0.79 -0.082 0.871 9 H 1 0.8571 0.5141 0.0316 -0.0333 -0.0058 0.9994 -0.514 0.8577 -0.0121 -0.008 -0.0033 0.0113 -4.26 -1.75 6.01 -1.52 -0.625 2.145 -1.421 -0.584 2.005 10 H 1 -0.0024 1.0 2.0E-4 0.9796 0.0024 -0.2011 0.2011 3.0E-4 0.9796 -0.0217 -0.0086 0.0303 -2.917 -1.149 4.066 -1.041 -0.41 1.451 -0.973 -0.383 1.356 11 C 13 5.0E-4 1.0 -1.0E-4 -0.0124 1.0E-4 0.9999 0.9999 -5.0E-4 0.0124 -0.0427 0.0104 0.0323 -5.734 1.393 4.341 -2.046 0.497 1.549 -1.913 0.465 1.448 12 C 13 0.5319 -0.0138 0.8467 -0.0011 0.9999 0.017 0.8468 0.01 -0.5318 -0.0833 -0.079 0.1623 -41.836 -39.666 81.502 -14.928 -14.154 29.082 -13.955 -13.231 27.186 13 F 19 -0.6324 0.7401 0.2285 0.4354 0.0957 0.8951 0.6407 0.6656 -0.3828 -0.0309 -0.0284 0.0593 -15.536 -14.247 29.783 -5.544 -5.084 10.627 -5.182 -4.752 9.935 14 F 19 0.6356 0.7407 -0.2176 0.4471 -0.1233 0.886 -0.6294 0.6604 0.4095 -0.03 -0.0274 0.0574 -15.062 -13.757 28.819 -5.375 -4.909 10.283 -5.024 -4.589 9.613 15 F 19 PT1735.600S 2023-11-29T12:35:33.000 -24.82564 -24.82542 -24.81574 -14.40088 -10.51392 -10.30133 -10.28438 -10.27835 -10.27833 -10.27667 -10.27660 -10.27011 -1.40097 -1.31498 -1.30423 -0.97969 -0.94254 -0.86966 -0.83639 -0.79450 -0.72796 -0.69239 -0.66752 -0.65957 -0.63960 -0.61907 -0.55226 -0.54917 -0.53110 -0.52663 -0.50577 -0.50321 -0.49348 -0.49131 -0.48609 -0.46886 -0.44816 -0.43170 -0.41945 -0.41876 -0.38548 -0.33772 -0.32696 -0.16771 0.07086 0.12047 0.13093 0.13202 0.16454 0.16645 0.19394 0.19642 0.21302 0.22033 0.23520 0.23798 0.25021 0.27378 0.28213 0.29037 0.30014 0.30303 0.32202 0.33212 0.33800 0.34178 0.34645 0.35718 0.36561 0.36880 0.37912 0.40015 0.40759 0.42249 0.43372 0.43802 0.44080 0.44938 0.45313 0.46694 0.49168 0.49564 0.50936 0.52206 0.53022 0.53702 0.54779 0.55779 0.56963 0.58693 0.60035 0.60797 0.63342 0.64189 0.64333 0.65337 0.67896 0.68556 0.71398 0.71788 0.72978 0.73687 0.76061 0.76748 0.77773 0.78454 0.79080 0.80879 0.82457 0.83934 0.84765 0.85609 0.88217 0.88715 0.89223 0.90105 0.90858 0.92129 0.92835 0.94519 0.95973 0.98273 0.98635 1.02093 1.02238 1.05379 1.06112 1.07365 1.08954 1.12230 1.13216 1.14309 1.16791 1.18173 1.20611 1.21186 1.24278 1.24343 1.26428 1.28606 1.31144 1.33599 1.33803 1.34527 1.35011 1.36832 1.39671 1.40777 1.43688 1.43914 1.46320 1.47370 1.49502 1.51271 1.52305 1.57708 1.60280 1.61139 1.63009 1.65279 1.66320 1.66979 1.68395 1.69923 1.70770 1.71763 1.73469 1.76555 1.79045 1.79221 1.83534 1.84830 1.87967 1.91191 1.93573 1.96294 1.96351 1.97102 2.00340 2.01233 2.03123 2.03808 2.05224 2.05560 2.06761 2.12509 2.14382 2.17643 2.21572 2.22531 2.23677 2.24564 2.27371 2.27628 2.31461 2.33910 2.35536 2.38052 2.40772 2.41176 2.41255 2.44662 2.44926 2.50016 2.51763 2.54631 2.58730 2.58827 2.59696 2.61145 2.63122 2.64543 2.65657 2.67001 2.67346 2.69783 2.72817 2.73630 2.75918 2.76950 2.78521 2.79132 2.80787 2.83447 2.85521 2.85847 2.87261 2.87313 2.91051 2.91491 2.93969 2.97062 2.97395 2.97629 2.98945 2.99766 3.02987 3.04055 3.04517 3.07099 3.09272 3.09495 3.12350 3.14298 3.14798 3.17688 3.18266 3.19553 3.21129 3.22886 3.23105 3.23777 3.23866 3.24816 3.25882 3.30282 3.30818 3.32457 3.33868 3.36178 3.38462 3.39385 3.39433 3.40253 3.40526 3.42673 3.44789 3.46302 3.46969 3.47473 3.49651 3.50258 3.51963 3.53133 3.54239 3.57302 3.58125 3.59445 3.60687 3.65359 3.67561 3.68681 3.75763 3.76152 3.78859 3.79323 3.82428 3.84558 3.86015 3.87063 3.90778 3.92339 3.92519 3.99224 4.01811 4.03053 4.04726 4.06948 4.07174 4.08348 4.09230 4.12231 4.13416 4.16537 4.19864 4.20252 4.22479 4.25061 4.29677 4.30514 4.30701 4.32983 4.35830 4.35863 4.42757 4.43319 4.49655 4.56709 4.60758 4.62944 4.68350 4.68484 4.71752 4.71828 4.74237 4.78229 4.78641 4.88465 4.97410 4.99231 5.07404 5.08317 5.10562 5.21456 5.21615 5.29108 5.29642 5.39594 5.42877 5.49669 5.50550 5.57106 5.58122 5.78192 5.78610 5.80572 6.02913 6.21471 6.90450 6.94333 6.94431 6.95154 6.95731 6.95889 6.96026 6.96771 6.97592 7.07169 7.08698 7.08809 7.15114 7.17470 7.22473 7.42502 7.45976 7.51069 7.54134 7.68423 7.69225 8.38740 8.40217 8.42800 8.56935 8.57529 8.66798 8.76711 8.84562 8.84642 8.97885 9.03767 9.10892 9.11329 9.18755 9.26270 22.26120 22.69054 22.81063 22.83973 22.88396 22.99686 23.34593 23.71930 32.22457 57.30290 57.32462 57.37083 -24.82541 -24.82518 -24.81492 -14.39733 -10.51401 -10.30178 -10.28101 -10.27856 -10.27853 -10.27549 -10.27541 -10.26556 -1.40002 -1.31442 -1.30253 -0.97346 -0.93627 -0.86031 -0.83181 -0.78951 -0.72063 -0.69085 -0.66434 -0.65888 -0.63599 -0.61611 -0.55090 -0.54761 -0.52876 -0.52262 -0.50415 -0.50190 -0.49088 -0.49045 -0.48519 -0.45226 -0.44284 -0.42691 -0.41697 -0.40093 -0.38276 -0.32086 -0.29078 0.03187 0.07227 0.12335 0.13162 0.16094 0.16466 0.16652 0.19436 0.19702 0.22082 0.22714 0.23555 0.23846 0.25758 0.27418 0.28689 0.29324 0.30068 0.30276 0.32245 0.33396 0.34023 0.34215 0.34766 0.35892 0.36750 0.37235 0.38415 0.40126 0.40870 0.43128 0.43736 0.44205 0.44258 0.44973 0.45532 0.46865 0.49447 0.49595 0.51421 0.52409 0.53268 0.53951 0.54953 0.56251 0.57029 0.58919 0.60344 0.61007 0.63375 0.64365 0.64516 0.65456 0.68424 0.68678 0.71460 0.72097 0.73085 0.73695 0.76307 0.76992 0.78040 0.78927 0.79231 0.80940 0.82759 0.83914 0.84872 0.85878 0.88270 0.88963 0.89264 0.90191 0.91116 0.92518 0.93288 0.94725 0.96348 0.98386 0.98941 1.02240 1.02560 1.05702 1.06265 1.07566 1.09013 1.12632 1.13916 1.14607 1.17079 1.18550 1.20937 1.21668 1.24640 1.24707 1.26771 1.28719 1.31875 1.33908 1.34097 1.34951 1.35274 1.37203 1.39735 1.40974 1.44461 1.44475 1.46822 1.47641 1.49617 1.51586 1.52755 1.57794 1.60871 1.61495 1.63211 1.65455 1.66399 1.67161 1.68913 1.71051 1.71347 1.71988 1.74083 1.77336 1.79278 1.79412 1.84122 1.85194 1.88259 1.91555 1.93857 1.96614 1.96807 1.97338 2.00778 2.01434 2.03350 2.04675 2.05302 2.05809 2.07103 2.12651 2.14587 2.18356 2.22191 2.22675 2.23947 2.25098 2.27763 2.27874 2.31935 2.34224 2.36191 2.38324 2.41327 2.41503 2.41650 2.44834 2.45064 2.50528 2.51969 2.55105 2.59067 2.59388 2.60157 2.61296 2.63442 2.64869 2.65857 2.67320 2.67574 2.70095 2.73169 2.73941 2.76267 2.77441 2.78812 2.79294 2.81269 2.83708 2.85887 2.86062 2.87517 2.87863 2.91332 2.91772 2.94410 2.97426 2.97869 2.97895 2.99147 3.00255 3.03053 3.04610 3.04760 3.07478 3.09471 3.09776 3.12590 3.14607 3.15036 3.18100 3.18656 3.19781 3.21438 3.23463 3.23701 3.24012 3.24423 3.25007 3.26200 3.30517 3.31189 3.32901 3.34288 3.36495 3.38892 3.39643 3.40026 3.40541 3.40997 3.42709 3.45026 3.46644 3.47233 3.47792 3.50073 3.50685 3.52376 3.53651 3.54709 3.57599 3.58457 3.59953 3.61043 3.65961 3.67765 3.69033 3.76354 3.76572 3.79062 3.79631 3.82713 3.84986 3.86286 3.87610 3.90951 3.92585 3.92823 3.99480 4.02005 4.03463 4.04845 4.07373 4.08318 4.09330 4.09430 4.12363 4.13657 4.16927 4.20215 4.20411 4.23392 4.25480 4.30405 4.30876 4.31386 4.33776 4.36300 4.36440 4.43170 4.43995 4.49921 4.56921 4.61140 4.63910 4.69558 4.69578 4.72078 4.72339 4.74918 4.78799 4.79120 4.89177 4.97617 4.99638 5.07672 5.08666 5.11086 5.21757 5.21900 5.29696 5.30229 5.39844 5.43101 5.49954 5.50815 5.57268 5.58521 5.78629 5.78806 5.81543 6.03149 6.21800 6.90488 6.94363 6.94461 6.95207 6.95768 6.95928 6.96124 6.96815 6.97633 7.07223 7.08746 7.08891 7.15200 7.17535 7.22546 7.42631 7.46079 7.51136 7.54237 7.68499 7.69333 8.38829 8.40289 8.42868 8.57045 8.57587 8.66886 8.76823 8.84678 8.84733 8.97998 9.03858 9.11053 9.11376 9.18843 9.26349 22.26303 22.69175 22.81176 22.84036 22.88698 22.99978 23.34988 23.71943 32.22877 57.30310 57.32484 57.37150 2-A. -8.3529 0.0063 -0.1772 8.3547 -137.5646 -66.4313 -74.4887 -0.0020 0.0008 0.0033 -44.7364 26.3969 18.3395 -0.0020 0.0008 0.0033 -339.1514 -0.0353 -0.4701 -18.6038 0.1095 -3.8138 -25.3179 0.0365 1.4434 0.0011 -4111.7733 -386.2054 -148.5700 0.3072 -11.9478 0.0825 0.0124 2.4307 0.0082 -487.0991 -470.6725 -101.9078 0.0076 -3.3381 -0.0980 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-AE14 BASTIAN 2023-11-29T00:00:00.000 0 Molecule Name -1 2 Version=ES64L-G16RevC.01 State=2-A HF=-661.6861191 S2=0.766602 S2-1=0. S2A=0.750144 RMSD=3.943e-09 Dipole=1.6448387,2.8449993,-0.0700045 Quadrupole=6.40801,-20.0430603,13.6350504,-22.8978622,-0.0199641,0.0153938 PG=C01 [X(C8H4F3N1)] 0 -4.3397442631 -0.7877959893 0.0065683046 0 -2.8951131498 -0.7528249288 -0.0133334013 0 -2.2174447182 0.4384741487 -0.0420376661 0 -2.9107869381 1.6867402995 -0.0645132388 0 -4.3383392832 1.6635182807 -0.0308791651 0 -5.0314320371 0.4812197882 -0.0019512457 0 -2.3384497118 -1.693444539 -0.007695655 0 -1.1244575058 0.4305902927 -0.0574751345 0 -4.8913245535 2.6064695257 -0.0382301817 0 -6.1242898036 0.493318923 0.0119606953 0 -2.1763302181 2.9598063171 0.0084727512 0 -5.0407180669 -2.0011918012 0.0333081881 0 -1.9302182864 3.3989189362 1.2799867585 0 -2.8339600405 3.9829248207 -0.5782632877 0 -0.957303859 2.8996414066 -0.5685426393 0 -5.6286137249 -3.0182583709 0.0540526375