Gaussian 16 20-Nov-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 36 36 78 79 741 (5D, 7F) def2TZVP 102 C1[X(C13H15BF5N2)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.9555159999999 AuxInfo=1/0/N:1;2;3;6;7;19;20;21;22;23;24;29;30;16;31;32;33;34;35;4;5;8;9;10;11;12;13;14;15;17;18;25;26;27;28;36/rA:36nC0C0C0N0N0C0C0H0H0H0H0H0H0H0H0B0H0H0C0C0C0C0C0C0H0H0H0H0C0C0F0F0F0F0F0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3416,-1.6896,-.8946;.4246,-2.7857,.8354;-.5328,-2.6444,-.1159;.0488,-1.976,-1.1725;1.5679,-2.1982,.3388;2.8256,-2.078,1.0505;-.6512,-1.5728,-2.3772;3.125,-1.0233,1.1072;2.6978,-2.4725,2.0643;3.614,-2.6416,.5351;-.0552,-1.8263,-3.2611;-.8356,-.49,-2.3697;-1.6109,-2.0988,-2.4209;-1.5722,-2.9565,-.1285;.3881,-3.2508,1.8157;2.3517,-.7937,-1.7121;1.978,-.5167,-2.8407;3.5159,-1.153,-1.6051;-.3593,.2821,2.6387;.7942,.7356,2.007;.738,1.21,.6849;-.4956,1.2082,.0094;-1.6347,.733,.6469;-1.5804,.2737,1.9671;-.306,-.0725,3.6696;1.7464,.7309,2.5398;-.5498,1.572,-1.0173;-2.4802,-.0956,2.4618;-2.938,.6483,-.101;1.9426,1.5398,-.0566;-2.9158,1.3304,-1.25;-3.9635,1.1127,.6204;-3.2366,-.6258,-.4137;1.8334,2.5191,-.9662;3.0521,1.7292,.6727;2.2618,.3448,-.9587; g16 /usr/local/gaussian16c01/g16/l1.exe "/scr/bastian/Gau-328502.inp" -scrdir="/scr/bastian/" chk=nhc-bh3_and_ar_cf2_stack_saddle_nbo.chk nproc=5 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 14 14 12 12 1 1 1 1 1 1 1 1 11 1 1 12 12 12 12 12 12 1 1 1 1 12 12 19 19 19 19 19 1 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 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 2 2 0 0 1 1 1 1 1 1 1 1 3 1 1 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 -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 846 A 741 A 1191 846 1859.8684479542 36 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 -0.0360314553 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.244039 0.000000 2.243158 1.357062 0.000000 1.352972 2.197473 1.379018 0.000000 1.353232 1.378016 2.195154 2.154276 0.000000 2.477227 2.512366 3.600038 3.558469 1.450137 0.000000 2.486576 3.598586 2.505217 1.450482 3.562602 4.908437 0.000000 2.762574 3.236101 4.183754 3.945598 2.096575 1.097840 5.167518 0.000000 3.347825 2.603046 3.901274 4.212016 2.080778 1.095395 5.634990 1.788531 0.000000 2.848534 3.206737 4.197586 4.008649 2.102785 1.097628 5.274064 1.784711 1.790696 0.000000 2.751356 4.234694 3.284844 2.096537 3.966343 5.191553 1.095823 5.462664 6.029696 5.342147 0.000000 2.890485 4.139031 3.132597 2.103243 4.003804 5.255827 1.098470 5.297127 6.006338 5.732861 1.785917 0.000000 3.348733 3.901128 2.602515 2.080405 4.210701 5.633223 1.095195 6.002732 6.230719 6.027555 1.788971 1.786633 0.000000 3.268401 2.223887 1.085306 2.163138 3.263969 4.637100 2.796328 5.227654 4.824537 5.237959 3.659514 3.413112 2.447889 0.000000 3.269959 1.085605 2.224145 3.266481 2.163582 2.811120 4.634285 3.599235 2.449956 3.523815 5.291502 5.161146 4.824101 2.776617 0.000000 1.578344 3.764591 3.780708 2.644270 2.606403 3.083205 3.172835 2.932463 4.147301 3.171467 3.042810 3.268505 4.231720 4.752119 4.726392 0.000000 2.359602 4.590818 4.272730 2.938370 3.620041 4.277531 2.871082 4.142214 5.329415 4.311312 2.454741 2.852839 3.944529 5.090446 5.628958 1.220643 0.000000 2.349544 4.263601 4.564492 3.589608 2.943800 2.895521 4.258856 2.743342 3.984334 2.608757 3.993593 4.467666 5.276770 5.596622 5.087795 1.223176 2.072916 0.000000 4.389210 3.643901 4.022737 4.448724 3.893039 4.270411 5.355895 4.023729 4.154993 5.362871 6.272644 5.089898 5.730163 4.429137 3.703753 5.237982 6.010379 5.923420 0.000000 3.821007 3.729419 4.206155 4.244676 3.462419 3.599648 5.161310 3.055460 3.730764 4.639234 5.919248 4.828391 5.781353 4.877661 4.011581 4.312276 5.144797 4.901147 1.391175 0.000000 3.356619 4.010836 4.136757 3.751740 3.524845 3.911904 4.364714 3.296088 4.393727 4.809240 5.041787 3.833610 5.109915 4.833036 4.615204 3.516334 4.116909 4.306424 2.425326 1.405727 0.000000 3.548144 4.180934 3.854794 3.439787 3.996201 4.786751 3.667993 4.392426 5.288462 5.655559 4.483133 2.942689 4.252792 4.303766 4.891436 3.883021 4.149298 4.926885 2.790916 2.424286 1.406382 0.000000 4.135617 4.081379 3.633572 3.671929 4.352378 5.287606 3.928013 5.094245 5.572701 6.240891 4.931282 3.351721 4.175042 3.770605 4.618309 4.877150 5.174571 5.929364 2.407729 2.783778 2.420397 1.389121 0.000000 4.536733 3.828918 3.735157 4.191971 4.321253 5.077749 4.811038 4.956084 5.084698 6.126257 5.837009 4.466070 4.988394 3.850397 4.039820 5.489729 6.033371 6.385035 1.393624 2.419473 2.809889 2.425408 1.398889 0.000000 5.114822 3.990913 4.582090 5.214887 4.373098 4.548449 6.239711 4.386537 4.166454 5.638361 7.153564 6.076823 6.549996 4.934163 3.744336 6.045328 6.913563 6.602769 1.091508 2.151250 3.412192 3.882404 3.398694 2.154652 0.000000 4.221111 4.125381 4.862130 4.897998 3.668248 3.357472 5.935733 2.651442 3.375357 4.345143 6.590579 5.679812 6.624729 5.632953 4.268901 4.557335 5.528048 4.884683 2.155311 1.091145 2.164967 3.414255 3.874913 3.406596 2.476784 0.000000 3.772248 4.834423 4.311712 3.601440 4.531836 5.384342 3.427746 4.975240 6.033334 6.123778 4.102159 2.482384 4.070696 4.726764 5.671416 3.807525 3.751884 4.929613 3.881539 3.413517 2.164895 1.090625 2.156491 3.413868 4.973022 4.316564 0.000000 5.330364 4.280170 4.114990 4.810433 5.031430 5.837275 5.379917 5.840782 5.711390 6.879954 6.451984 5.118960 5.348757 3.964690 4.312821 6.423101 6.940411 7.322006 2.161559 3.408801 3.901108 3.413612 2.166894 1.091233 2.487321 4.307440 4.314123 0.000000 4.940669 4.896573 4.077621 4.117769 5.347766 6.479008 3.917117 6.404222 6.796350 7.359079 4.941728 3.295868 3.832713 3.854935 5.471742 5.714481 5.747150 6.867323 3.780154 4.287251 3.800734 2.508162 1.505025 2.502079 4.654509 5.378126 2.719621 2.707546 0.000000 3.390037 4.670156 4.861988 4.146372 3.777510 3.885105 4.669223 3.053237 4.600822 4.541794 5.058740 4.145897 5.608591 5.707505 5.373271 2.890204 3.461430 3.482068 3.760983 2.494741 1.452479 2.461482 3.733955 4.255551 4.641137 2.726525 2.671259 5.345839 4.961484 0.000000 5.231824 5.696452 4.771136 4.441524 5.922706 7.062093 3.850678 6.898408 7.547153 7.848646 4.710933 2.982446 3.851385 4.630320 6.426635 5.698404 5.467329 6.903722 4.770345 4.972519 4.136233 2.731045 2.365628 3.639964 5.742945 6.038064 2.389751 4.000000 1.336310 5.007203 0.000000 6.188055 5.873613 5.140770 5.371526 6.452697 7.513814 5.212386 7.419342 7.701409 8.456947 6.243327 4.614456 5.009805 4.778840 6.277396 6.996869 7.066487 8.125779 4.213481 4.969979 4.702884 3.522606 2.359712 2.862975 4.907111 6.035971 3.814000 2.655310 1.337082 5.960042 2.154791 0.000000 4.724724 4.430582 3.387323 3.632216 5.110937 6.403377 3.381811 6.552990 6.690922 7.203762 4.435185 3.099935 2.973504 2.878113 4.999961 5.739617 5.752788 6.877109 4.291883 4.894960 4.513799 3.325019 2.353171 3.036479 5.056461 5.949323 3.523338 3.020177 1.345490 5.625068 2.151472 2.149446 0.000000 4.237906 5.776848 5.743174 4.840767 4.901693 5.117130 4.990808 4.303031 5.903199 5.661910 5.264597 4.259993 5.941713 6.502457 6.566577 3.435033 3.570782 4.089481 4.775698 3.619473 2.374849 2.845080 4.221325 5.029924 5.725751 3.936642 2.564951 6.098780 5.197517 1.341018 4.903953 6.172428 5.991719 0.000000 4.131667 5.226388 5.709853 5.114032 4.211807 3.832632 5.824138 2.787574 4.440346 4.408948 6.145934 5.412509 6.779947 6.631913 5.762294 3.541648 4.306039 3.702859 4.194836 2.804524 2.371699 3.646573 4.791538 5.025327 4.848099 2.487392 3.981745 6.094037 6.135786 1.341225 6.282684 7.042801 6.802531 2.189834 0.000000 2.233753 4.049040 4.178038 3.213910 2.938038 3.197622 3.765032 2.623892 4.155269 3.602565 3.922188 3.504505 4.806973 5.127152 4.912911 1.368189 2.089172 2.057753 4.451438 3.331880 2.402508 3.047243 4.232141 4.829883 5.309295 3.557225 3.068243 5.863492 5.278760 1.530897 5.278647 6.468177 5.609979 2.216087 2.280943 0.000000 C13H15BF5N2(2) C1 1 C1 1 C1 1 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 0 0 0 0 289.9555159999999 AuxInfo=1/0/N:1;2;3;6;7;19;20;21;22;23;24;29;30;16;31;32;33;34;35;4;5;8;9;10;11;12;13;14;15;17;18;25;26;27;28;36/rA:36nC0C0C0N0N0C0C0H0H0H0H0H0H0H0H0B0H0H0C0C0C0C0C0C0H0H0H0H0C0C0F0F0F0F0F0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.659,1.4917,-.6566;-.9955,2.2668,1.3421;-.0061,2.5278,.4507;-.4327,2.0518,-.7712;-2.0022,1.6352,.6445;-3.2342,1.1329,1.2213;.3567,2.0818,-1.9877;-3.34,.0618,1.0051;-3.2035,1.2814,2.3062;-4.0988,1.6645,.8034;-.2542,2.4407,-2.8236;.7329,1.0776,-2.2259;1.2067,2.7566,-1.8406;.9601,3.0043,.5822;-1.0666,2.4755,2.405;-2.4716,.6673,-1.7296;-2.0276,.7439,-2.864;-3.6837,.7873,-1.6182;.2853,-.9727,2.4112;-.7524,-1.4448,1.614;-.5804,-1.5626,.2238;.6482,-1.1862,-.3477;1.6677,-.6973,.4593;1.5004,-.5931,1.8442;.1446,-.897,3.491;-1.7022,-1.7323,2.0677;.7913,-1.2715,-1.4256;2.3071,-.2104,2.4716;2.9517,-.2122,-.1581;-1.6881,-1.8983,-.6537;3.08,-.584,-1.4352;4.0268,-.6598,.4989;3.0233,1.1312,-.1377;-1.3828,-2.5905,-1.761;-2.7622,-2.446,-.0663;-2.1959,-.5896,-1.2646; 0.4029721 0.2668636 0.2274324 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= 838 837 837 838 838 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1137.23969718079 -1137.64010499513 -0.400407814338 -1137.98432483979 -0.344219844654 -1138.04471901833 -0.060394178543 -1138.04852807120 -0.003809052873 -1138.04933421913 -0.000806147929 -1138.04976332353 -0.000429104402 -1138.04989398195 -0.000130658415 -1138.04991825169 -0.000024269744 -1138.04992431987 -0.000006068177 -1138.04992547143 -0.000001151559 -1138.04992584970 -0.000000378275 -1138.04992592692 -0.000000077211 -1138.04992595976 -0.000000032849 -1138.04992597928 -0.000000019519 -1138.04992598733 -0.000000008042 -1138.04992598944 -0.000000002113 -1138.04992598982 -0.000000000376 -1138.04992598989 -0.000000000075 -1138.04992598990 -0.000000000005 -1138.04992599 20 0.7693 1.132962138802e+03 -6.392532078668e+03 2.261687597378e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 419430400 LenX= 417985674 LenY= 417269112 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. 0.7693 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 33 34 35 36 C C C N N C C H H H H H H H H B H H C C C C C C H H H H C C F F F F F H 13 13 13 14 14 13 13 1 1 1 1 1 1 1 1 11 1 1 13 13 13 13 13 13 1 1 1 1 13 13 19 19 19 19 19 1 -0.01220 -0.00103 -0.00136 0.00800 0.00709 -0.00099 -0.00108 0.00041 0.00002 0.00060 0.00022 0.00055 0.00007 -0.00010 -0.00025 0.05241 -0.00273 -0.00386 -0.00880 0.00828 -0.00685 0.00735 -0.00957 0.00873 0.00088 -0.00166 -0.00163 -0.00191 0.00228 0.28351 -0.00006 -0.00094 -0.00189 0.01076 0.01734 -0.01152 -13.71609 -1.16213 -1.52638 2.58633 2.29240 -1.11855 -1.21924 1.85238 0.10574 2.68416 0.98662 2.45824 0.32421 -0.43618 -1.10693 75.17764 -12.21936 -17.24706 -9.89284 9.30585 -7.70040 8.25998 -10.75365 9.81511 3.91329 -7.43674 -7.28569 -8.54613 2.56362 318.72421 -0.26068 -3.93926 -7.96126 45.28087 72.96109 -51.48954 -4.89424 -0.41468 -0.54465 0.92287 0.81798 -0.39913 -0.43505 0.66098 0.03773 0.95777 0.35205 0.87716 0.11569 -0.15564 -0.39498 26.82525 -4.36017 -6.15418 -3.53001 3.32056 -2.74769 2.94737 -3.83717 3.50227 1.39636 -2.65361 -2.59972 -3.04947 0.91476 113.72872 -0.09302 -1.40563 -2.84078 16.15734 26.03433 -18.37275 -4.57520 -0.38765 -0.50915 0.86271 0.76466 -0.37311 -0.40669 0.61789 0.03527 0.89534 0.32910 0.81998 0.10815 -0.14550 -0.36923 25.07656 -4.07594 -5.75300 -3.29990 3.10410 -2.56858 2.75523 -3.58703 3.27397 1.30533 -2.48063 -2.43025 -2.85068 0.85513 106.31495 -0.08695 -1.31400 -2.65559 15.10407 24.33720 -17.17506 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 33 34 35 36 0.008826 -0.004006 -0.001570 -0.013204 -0.027231 -0.000828 0.001053 -0.000908 -0.000781 0.000665 0.000051 0.001513 0.000883 0.000558 -0.001822 -0.086275 -0.012667 0.014619 0.024038 -0.040796 0.016445 -0.035046 0.018815 -0.044605 0.002589 0.001924 -0.000426 0.002042 0.002019 -0.221707 0.002962 -0.004728 -0.003460 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0.74949 0.75287 0.75968 0.76250 0.77323 0.78395 0.79581 0.80836 0.81468 0.81971 0.82695 0.83383 0.83914 0.84547 0.85280 0.85572 0.85976 0.86679 0.87148 0.87750 0.88494 0.89260 0.89743 0.90051 0.91423 0.92218 0.92564 0.93373 0.94815 0.95750 0.96196 0.97204 0.98272 0.98914 0.99745 1.00684 1.01752 1.02140 1.03743 1.04041 1.04148 1.05300 1.05404 1.06452 1.07673 1.08371 1.09083 1.09618 1.10367 1.11158 1.12434 1.13817 1.14881 1.15440 1.15744 1.16159 1.16638 1.18047 1.18933 1.19411 1.20788 1.21119 1.22374 1.23223 1.23987 1.25001 1.25911 1.26313 1.27134 1.29424 1.30422 1.31051 1.31188 1.33511 1.33644 1.34856 1.36595 1.36971 1.38004 1.38322 1.39688 1.41033 1.41401 1.43177 1.44433 1.45124 1.45729 1.46444 1.47855 1.48024 1.49221 1.50505 1.50979 1.52628 1.53370 1.54588 1.55565 1.56327 1.58045 1.58985 1.59604 1.60178 1.61544 1.61674 1.61989 1.63347 1.65651 1.65791 1.66334 1.67641 1.68278 1.68806 1.69382 1.69623 1.70246 1.71628 1.71842 1.73238 1.74124 1.75135 1.75573 1.76059 1.76772 1.77109 1.79033 1.80125 1.80191 1.81075 1.82252 1.84135 1.84814 1.86099 1.86606 1.87778 1.89659 1.90837 1.91936 1.92752 1.93349 1.94047 1.95612 1.96420 1.97264 1.97563 1.99740 1.99944 2.00449 2.01182 2.01841 2.02249 2.03625 2.03841 2.04681 2.05203 2.05554 2.07438 2.08588 2.09335 2.09561 2.10840 2.11350 2.12644 2.13163 2.13687 2.15298 2.15868 2.17032 2.17721 2.18430 2.19208 2.20345 2.20496 2.22771 2.23336 2.23900 2.24969 2.25444 2.26097 2.28174 2.28258 2.29902 2.30710 2.32219 2.33249 2.34137 2.35126 2.35915 2.37987 2.38294 2.39108 2.40143 2.40911 2.41993 2.43325 2.43795 2.44249 2.44812 2.46006 2.47549 2.49511 2.49964 2.50340 2.50851 2.51037 2.51815 2.52704 2.53217 2.53761 2.54860 2.55610 2.55972 2.57965 2.58259 2.58914 2.59257 2.60703 2.61356 2.62693 2.63074 2.64374 2.64992 2.65751 2.66534 2.67005 2.67680 2.68826 2.69275 2.70054 2.70451 2.70763 2.72008 2.72254 2.73671 2.74431 2.74998 2.76789 2.77461 2.79006 2.79775 2.79949 2.81275 2.82049 2.83194 2.83885 2.85326 2.85627 2.86870 2.88908 2.89794 2.90848 2.91630 2.91907 2.93016 2.93754 2.94547 2.95355 2.97482 2.98151 2.99332 3.00768 3.01523 3.02314 3.02354 3.03409 3.03803 3.03984 3.05516 3.06640 3.07624 3.08415 3.08702 3.09717 3.10589 3.10984 3.11412 3.13662 3.14393 3.14898 3.16122 3.17342 3.17998 3.18676 3.19330 3.20221 3.21868 3.22545 3.23306 3.23911 3.24314 3.24792 3.25400 3.25903 3.27162 3.27444 3.28299 3.29054 3.29359 3.30067 3.30673 3.31472 3.32108 3.33083 3.33386 3.33919 3.35381 3.35785 3.35876 3.36764 3.37435 3.37971 3.38220 3.39125 3.39941 3.40599 3.41350 3.42532 3.43292 3.43496 3.44051 3.44613 3.44721 3.45811 3.47290 3.47469 3.48307 3.49066 3.49559 3.49707 3.50464 3.52622 3.53007 3.54151 3.54985 3.55657 3.56230 3.57379 3.58435 3.58817 3.59591 3.60449 3.62444 3.63236 3.63960 3.64312 3.65216 3.66304 3.69296 3.70520 3.71131 3.71740 3.72136 3.72901 3.74090 3.75457 3.76367 3.78853 3.81259 3.81691 3.82579 3.84308 3.85029 3.85627 3.86253 3.86996 3.88422 3.89847 3.92663 3.93527 3.94424 3.97082 3.98097 4.00030 4.00361 4.00881 4.03267 4.03895 4.04787 4.06086 4.07217 4.08747 4.09480 4.10657 4.10964 4.12102 4.13625 4.14279 4.15363 4.16963 4.17929 4.18746 4.20288 4.23783 4.25182 4.27161 4.28248 4.29433 4.30796 4.31447 4.32880 4.34057 4.36101 4.36927 4.38092 4.40177 4.40707 4.42068 4.42339 4.43383 4.45850 4.48072 4.49853 4.50912 4.53845 4.55197 4.56616 4.60377 4.61909 4.64173 4.72452 4.77985 4.78372 4.81083 4.83549 4.85572 4.86064 4.87599 4.96387 4.98955 5.01994 5.02581 5.03927 5.06034 5.11820 5.12709 5.13955 5.17040 5.23274 5.24768 5.26801 5.27785 5.28802 5.29883 5.33297 5.33838 5.37523 5.40049 5.41431 5.45913 5.47458 5.50103 5.50349 5.50639 5.52091 5.55833 5.61514 5.62056 5.72347 5.77190 5.83614 5.87370 5.89498 6.01261 6.08841 6.18088 6.28446 6.87832 6.91753 6.92139 6.92646 6.93285 6.93381 6.93731 6.94159 6.94276 6.94807 6.94854 6.95118 6.96237 6.96560 6.99437 7.05604 7.05809 7.06240 7.08211 7.13312 7.13945 7.16131 7.17734 7.21336 7.34811 7.36733 7.43959 7.44983 7.49093 7.49455 7.50341 7.57461 7.67793 7.69929 7.71502 8.37143 8.39486 8.40110 8.41071 8.45995 8.51038 8.54755 8.56069 8.57235 8.65387 8.76793 8.84276 8.84901 8.86126 8.89581 8.95967 8.97457 9.02940 9.04369 9.08525 9.09235 9.10518 9.11757 9.18790 9.25181 15.03239 22.35582 22.52597 22.59492 22.62053 22.75874 22.82859 22.87741 22.93512 22.99950 23.02319 23.11590 23.29126 23.39320 32.96309 33.09071 57.28869 57.42774 57.46936 57.47036 57.50608 2-A. 1.9465 5.4671 7.1292 9.1926 -135.9871 -119.8552 -115.6207 -1.4294 -17.8233 0.2763 -12.1661 3.9658 8.2003 -1.4294 -17.8233 0.2763 45.1978 13.6695 47.4542 32.9830 11.2046 55.6369 36.5135 7.4388 4.5103 -8.9899 -3371.8329 -1947.1017 -1285.5784 46.3708 -197.7732 76.8634 33.8865 -134.3202 47.0870 -872.3627 -790.2570 -520.7101 51.7465 -57.5603 30.0040 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-AE25 BASTIAN 2023-11-20T00:00:00.000 0 Molecule Name 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-1138.049926 S2=0.769255 S2-1=0. S2A=0.750302 RMSD=5.407e-09 Dipole=-1.3039289,-2.5827489,2.1701005 Quadrupole=-10.7267122,4.3331503,6.393562,-1.7122578,11.8306907,-3.2171367 PG=C01 [X(C13H15B1F5N2)] 0 1.3415979245 -1.6895530819 -0.8946443028 0 0.4245900539 -2.7857213577 0.8354489701 0 -0.5328343639 -2.6444106692 -0.1158591402 0 0.0488212608 -1.9759758019 -1.1725339576 0 1.5678582162 -2.1982029636 0.3387726257 0 2.82560564 -2.0779972849 1.0504735238 0 -0.6512336807 -1.5728228103 -2.3772288983 0 3.1250334418 -1.023302883 1.1071754616 0 2.697816753 -2.4724962734 2.0643427243 0 3.6139723738 -2.6415842398 0.5350752279 0 -0.0551775509 -1.8263123839 -3.2611343482 0 -0.8355687076 -0.489955925 -2.369709169 0 -1.6108715014 -2.0987890697 -2.4209011667 0 -1.5722322683 -2.9564701675 -0.1285111783 0 0.3881233843 -3.2508137415 1.8157028335 0 2.3516696612 -0.7936549169 -1.7121345577 0 1.9779986345 -0.5166684415 -2.8406812118 0 3.5159477378 -1.1530352904 -1.6050711049 0 -0.3593092466 0.2821484084 2.6386928318 0 0.7942404684 0.7355723506 2.0069515778 0 0.7379524702 1.2100195436 0.6849073895 0 -0.4955823582 1.2081672907 0.0094092264 0 -1.6346718579 0.7330192619 0.6468786733 0 -1.5804021306 0.2736906565 1.9670919742 0 -0.3059758956 -0.0725442246 3.6695849834 0 1.7464401594 0.7309222399 2.5397665288 0 -0.549752508 1.5719798556 -1.0173177294 0 -2.4802425196 -0.0955813201 2.4617779324 0 -2.9379697447 0.6483228033 -0.101013548 0 1.9425602867 1.5398258872 -0.0566058298 0 -2.9158486593 1.330362219 -1.2499506283 0 -3.9634827728 1.1127267489 0.6204027483 0 -3.2366243138 -0.6258010775 -0.4136737244 0 1.8333752022 2.5191140034 -0.9662226693 0 3.0520861572 1.7292452339 0.672747436 0 2.261799004 0.3448466613 -0.9586902042