Gaussian 16 5-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 17 17 28 29 374 (5D, 7F) def2TZVPP 45 C1[X(C6H9BN)] UwB97XD def2TZVPP SP #pwB97xD/def2TZVPP pop=nboread 96.88189999999999 0 2 AuxInfo=1/0/N:13,4,5,3,1,2,10,17/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nC3C3C3C3C3HHHHBHHCHHHN/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;/rC:.8576,1.2988,-.0006;-.6118,-.605,0;.4987,-1.4178,.0004;1.8101,-.9107,.0005;1.9571,.4915,-.0003;.9306,2.3853,-.0013;.3334,-2.497,.0005;2.6732,-1.576,.001;2.9441,.9568,-.0008;-1.5439,1.7279,.0008;-2.6812,1.3447,.0017;-1.2692,2.9019,.0007;-1.9983,-1.1627,-.0006;-2.5689,-.8368,.8839;-2.5682,-.8358,-.8853;-1.9569,-2.2592,-.0012;-.4568,.8017,.0001; /usr/local/CompChem/Gaussian/g16/g16 Output=40_NBO.log chk=40_NBO.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP pop=nboread 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 1 1 1 1 11 1 1 12 1 1 1 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 0 0 0 0 0 1 1 1 1 3 1 1 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 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 423 A 374 A 561 423 338.0990762628 17 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 -0.0088733203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.88189999999999 AuxInfo=1/0/N:13,4,5,3,1,2,10,17/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nC3C3C3C3C3HHHHBHHCHHHN/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;/rC:.8576,1.2988,-.0006;-.6118,-.605,0;.4987,-1.4178,.0005;1.8101,-.9108,.0005;1.9571,.4915,-.0003;.9306,2.3853,-.0013;.3334,-2.497,.0005;2.6732,-1.576,.001;2.9441,.9568,-.0008;-1.5439,1.7279,.0008;-2.6812,1.3447,.0017;-1.2692,2.9019,.0007;-1.9983,-1.1627,-.0006;-2.5689,-.8368,.8839;-2.5682,-.8358,-.8853;-1.9569,-2.2592,-.0012;-.4568,.8017,.0001; 0.000000 2.404918 0.000000 2.740191 1.376051 0.000000 2.406176 2.441116 1.406073 0.000000 1.364073 2.793061 2.402529 1.409920 0.000000 1.088896 3.364639 3.827479 3.411373 2.154089 0.000000 3.831885 2.114960 1.091858 2.167242 3.401093 4.918697 0.000000 3.400157 3.425465 2.180321 1.089687 2.187976 4.327612 2.514558 0.000000 2.114422 3.883754 3.408615 2.184844 1.091232 2.468817 4.329483 2.547165 0.000000 2.439493 2.512247 3.750601 4.267549 3.712869 2.560323 4.623234 5.357193 4.553799 0.000000 3.539038 2.843231 4.212177 5.025831 4.716057 3.758671 4.883320 6.099170 5.638669 1.200090 0.000000 2.663298 3.568043 4.667429 4.900916 4.027300 2.259676 5.631799 5.966100 4.640704 1.205728 2.102010 0.000000 3.770307 1.494514 2.509987 3.816801 4.287358 4.600713 2.686577 4.689812 5.377734 2.926057 2.598691 4.129456 0.000000 4.133291 2.159960 3.244680 4.467886 4.799022 4.838575 3.458384 5.367116 5.864567 2.899686 2.355829 4.055513 1.101908 0.000000 4.132212 2.159811 3.244839 4.467692 4.798229 4.837177 3.458909 5.367137 5.863583 2.899418 2.356668 4.054937 1.101919 1.769208 0.000000 4.536603 2.132052 2.595697 4.001085 4.783849 5.468887 2.302615 4.680235 5.861936 4.008429 3.675986 5.206733 1.097330 1.783605 1.783718 0.000000 1.405195 1.415286 2.416393 2.841038 2.433684 2.105313 3.392098 3.930688 3.404431 1.428145 2.289716 2.251849 2.497071 2.815504 2.814893 3.408777 0.000000 C6H9BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.88189999999999 AuxInfo=1/0/N:13,4,5,3,1,2,10,17/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nC3C3C3C3C3HHHHBHHCHHHN/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;/rC:-.8576,1.2988,.0006;.6118,-.605,0;-.4987,-1.4178,-.0005;-1.8101,-.9108,-.0005;-1.9571,.4915,.0003;-.9306,2.3853,.0013;-.3334,-2.497,-.0005;-2.6732,-1.576,-.001;-2.9441,.9568,.0008;1.5439,1.7279,-.0008;2.6812,1.3447,-.0017;1.2692,2.9019,-.0007;1.9983,-1.1627,.0006;2.5689,-.8368,-.8839;2.5682,-.8358,.8853;1.9569,-2.2592,.0012;.4568,.8017,-.0001; 3.2968026 2.2624684 1.3530387 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= 422 422 422 422 422 MxSgAt= 17 MxSgA2= 17. 1 open 1 0 1 -313.506700112813 -313.571383487491 -0.064683374677 -313.608270302492 -0.036886815001 -313.646878957058 -0.038608654566 -313.649356093613 -0.002477136555 -313.649786618198 -0.000430524585 -313.649977941867 -0.000191323669 -313.650080482251 -0.000102540384 -313.650090616805 -0.000010134554 -313.650251361741 -0.000160744935 -313.650252722440 -0.000001360699 -313.650252789393 -0.000000066953 -313.650252823804 -0.000000034411 -313.650252844475 -0.000000020671 -313.650252853900 -0.000000009425 -313.650252857672 -0.000000003773 -313.650252858284 -0.000000000612 -313.650252858445 -0.000000000161 -313.650252858487 -0.000000000041 -313.650252858 19 0.7918 3.117876501239e+02 -1.403006613093e+03 4.394785071678e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572496928 LenY= 1572317558 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7918 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C H H H H B H H C H H H N 13 13 13 13 13 1 1 1 1 11 1 1 13 1 1 1 14 0.02078 0.02281 -0.02902 0.03117 -0.02771 -0.00508 0.00206 -0.00710 0.00197 0.01194 -0.00411 -0.00393 -0.01163 0.00623 0.00622 0.00017 -0.02535 23.35971 25.64237 -32.61914 35.03865 -31.14809 -22.71691 9.19824 -31.71386 8.79327 17.13269 -18.35907 -17.55689 -13.07802 27.84673 27.79106 0.73832 -8.19207 8.33533 9.14984 -11.63932 12.50266 -11.11441 -8.10596 3.28216 -11.31629 3.13766 6.11337 -6.55097 -6.26474 -4.66656 9.93641 9.91654 0.26345 -2.92313 7.79196 8.55338 -10.88057 11.68764 -10.38988 -7.57754 3.06820 -10.57860 2.93312 5.71485 -6.12393 -5.85635 -4.36236 9.28867 9.27010 0.24628 -2.73258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.196142 -0.201329 0.093944 -0.264435 0.073127 -0.021869 0.009515 0.007924 -0.000040 -0.070333 0.012716 -0.011464 0.002950 0.004362 0.004360 0.000373 -0.043441 -0.186926 -0.206209 0.072527 -0.268393 0.085198 0.024458 -0.002813 -0.010103 0.006483 -0.071737 -0.011971 0.013478 0.000563 -0.000459 -0.000456 0.002761 -0.042102 0.383068 0.407539 -0.166470 0.532828 -0.158325 -0.002589 -0.006701 0.002179 -0.006443 0.142070 -0.000745 -0.002013 -0.003514 -0.003903 -0.003904 -0.003134 0.085544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.001233 -0.003082 0.003831 0.008087 0.008020 -0.004284 0.002770 0.034448 0.005149 0.004832 -0.003445 -0.000797 -0.002942 -0.003378 -0.003375 -0.005731 -0.001224 0.000103 -0.000205 0.000046 -0.000098 -0.000041 -0.000002 0.000004 0.000021 0.000003 0.000210 -0.000012 0.000008 -0.000004 -0.002949 0.002955 0.000003 -0.000050 -0.000293 -0.000010 0.000026 -0.000466 0.000137 0.000013 0.000005 -0.000002 0.000007 0.000023 0.000006 0.000004 0.000001 0.001455 -0.001459 -0.000004 -0.000057 0.9915 0.1304 -1.0E-4 -0.1304 0.9915 5.0E-4 2.0E-4 -5.0E-4 1.0 -0.1963 -0.1868 0.3831 -26.342 -25.062 51.404 -9.4 -8.943 18.342 -8.787 -8.36 17.147 1 C 13 0.4355 0.9002 2.0E-4 0.9002 -0.4355 3.0E-4 -3.0E-4 -0.0 1.0 -0.2077 -0.1998 0.4075 -27.871 -26.816 54.688 -9.945 -9.569 19.514 -9.297 -8.945 18.242 2 C 13 -2.0E-4 -1.0E-4 1.0 -0.1709 0.9853 1.0E-4 0.9853 0.1709 2.0E-4 -0.1665 0.0719 0.0946 -22.339 9.643 12.696 -7.971 3.441 4.53 -7.451 3.217 4.235 3 C 13 -0.6174 0.7867 4.0E-4 0.7867 0.6174 5.0E-4 -1.0E-4 -6.0E-4 1.0 -0.2747 -0.2581 0.5328 -36.867 -34.633 71.5 -13.155 -12.358 25.513 -12.298 -11.552 23.85 4 C 13 2.0E-4 -6.0E-4 1.0 0.8948 -0.4465 -4.0E-4 0.4465 0.8948 4.0E-4 -0.1583 0.0691 0.0892 -21.246 9.276 11.97 -7.581 3.31 4.271 -7.087 3.094 3.993 5 C 13 0.9958 0.0913 1.0E-4 -0.0 -5.0E-4 1.0 -0.0913 0.9958 5.0E-4 -0.0223 -0.0026 0.0249 -11.878 -1.381 13.259 -4.238 -0.493 4.731 -3.962 -0.461 4.423 6 H 1 -0.0 -0.0012 1.0 -0.2096 0.9778 0.0011 0.9778 0.2096 3.0E-4 -0.0067 -0.0034 0.0101 -3.576 -1.818 5.394 -1.276 -0.649 1.925 -1.193 -0.606 1.799 7 H 1 -0.6111 0.7916 4.0E-4 -2.0E-4 -6.0E-4 1.0 0.7916 0.6111 5.0E-4 -0.0367 0.0022 0.0345 -19.58 1.162 18.417 -6.987 0.415 6.572 -6.531 0.388 6.143 8 H 1 -1.0E-4 -5.0E-4 1.0 0.8761 -0.4821 -2.0E-4 0.4821 0.8761 5.0E-4 -0.0064 -0.0029 0.0093 -3.438 -1.533 4.971 -1.227 -0.547 1.774 -1.147 -0.511 1.658 9 H 1 -0.6543 0.7562 6.0E-4 0.7562 0.6543 -8.0E-4 0.001 1.0E-4 1.0 -0.0759 -0.0662 0.1421 -12.998 -11.326 24.325 -4.638 -4.041 8.68 -4.336 -3.778 8.114 10 B 11 0.1357 0.9908 -4.0E-4 0.001 2.0E-4 1.0 0.9908 -0.1357 -9.0E-4 -0.0124 -7.0E-4 0.0132 -6.639 -0.398 7.036 -2.369 -0.142 2.511 -2.214 -0.133 2.347 11 H 1 0.9995 0.0319 -9.0E-4 9.0E-4 -2.0E-4 1.0 -0.0319 0.9995 3.0E-4 -0.0115 -0.002 0.0135 -6.13 -1.074 7.205 -2.187 -0.383 2.571 -2.045 -0.358 2.403 12 H 1 7.0E-4 2.0E-4 1.0 0.5586 0.8294 -6.0E-4 0.8294 -0.5586 -5.0E-4 -0.0035 -0.0014 0.0049 -0.471 -0.19 0.662 -0.168 -0.068 0.236 -0.157 -0.063 0.221 13 C 13 0.264 -0.1132 0.9579 0.4511 0.8923 -0.0188 0.8525 -0.437 -0.2866 -0.0049 -0.0022 0.0071 -2.608 -1.172 3.78 -0.931 -0.418 1.349 -0.87 -0.391 1.261 14 H 1 -0.2644 0.1137 0.9577 0.4511 0.8923 0.0186 0.8524 -0.437 0.2872 -0.0049 -0.0022 0.0071 -2.611 -1.17 3.781 -0.932 -0.417 1.349 -0.871 -0.39 1.261 15 H 1 0.7759 0.6309 -2.0E-4 -2.0E-4 5.0E-4 1.0 -0.6309 0.7759 -5.0E-4 -0.0043 -0.0031 0.0074 -2.287 -1.672 3.96 -0.816 -0.597 1.413 -0.763 -0.558 1.321 16 H 1 PT986.200S Thu Sep 5 12:17:44 2024 -14.48754 -10.33761 -10.32638 -10.29480 -10.29448 -10.29240 -10.29000 -6.84127 -1.06599 -0.91253 -0.89506 -0.80590 -0.74600 -0.71788 -0.64716 -0.58642 -0.57895 -0.55182 -0.53745 -0.51117 -0.49464 -0.48317 -0.48079 -0.44560 -0.44264 -0.40683 -0.40173 -0.35296 -0.21853 0.04553 0.05640 0.11830 0.12841 0.13840 0.15790 0.16535 0.16978 0.17457 0.18816 0.19211 0.19759 0.22520 0.22996 0.23567 0.24646 0.25324 0.27798 0.28185 0.29381 0.30197 0.30616 0.32583 0.33693 0.34021 0.34287 0.35552 0.37220 0.38883 0.40112 0.40963 0.41238 0.43386 0.45395 0.45467 0.46491 0.47504 0.47918 0.48760 0.49967 0.50357 0.51222 0.52351 0.53097 0.53836 0.53897 0.56352 0.56873 0.57142 0.57912 0.59280 0.61872 0.62985 0.64794 0.68983 0.69970 0.70204 0.71698 0.72001 0.73387 0.73708 0.75265 0.77777 0.78339 0.80628 0.82433 0.83561 0.83779 0.84780 0.89466 0.91487 0.92231 0.93048 0.93243 0.94635 0.95734 0.97203 0.98639 1.00768 1.01586 1.03917 1.07135 1.07389 1.07416 1.08750 1.09511 1.11334 1.11348 1.13584 1.16481 1.17793 1.17882 1.18726 1.21986 1.22331 1.23961 1.25658 1.28038 1.29103 1.31643 1.33325 1.34351 1.35731 1.36984 1.37844 1.38454 1.38711 1.42159 1.42985 1.43372 1.44956 1.46726 1.47640 1.49560 1.51770 1.53246 1.53808 1.54786 1.56511 1.58556 1.59903 1.61852 1.61979 1.62905 1.64109 1.66965 1.68441 1.72604 1.74156 1.74448 1.77603 1.78024 1.78183 1.80518 1.84446 1.89659 1.91344 1.91676 1.96141 1.98386 2.00520 2.01888 2.05569 2.06688 2.07866 2.12131 2.12323 2.13212 2.15041 2.16324 2.17935 2.22805 2.23019 2.28258 2.31791 2.34031 2.36624 2.40201 2.41606 2.43170 2.43599 2.49022 2.51073 2.51116 2.55852 2.57023 2.58756 2.59838 2.65313 2.69282 2.72483 2.73691 2.75200 2.76617 2.78998 2.83388 2.85878 2.87284 2.88512 2.89456 2.89777 2.92567 2.94586 2.96230 2.96521 2.99364 2.99399 3.03890 3.04282 3.06393 3.06829 3.08690 3.08930 3.11202 3.12148 3.13383 3.15188 3.17012 3.17564 3.17905 3.19078 3.21470 3.23502 3.24366 3.25948 3.28026 3.28311 3.31858 3.32569 3.32959 3.36455 3.38327 3.39980 3.40291 3.41760 3.42417 3.44123 3.48082 3.49628 3.51186 3.52382 3.53622 3.54158 3.57510 3.58717 3.59314 3.60427 3.60813 3.62523 3.64320 3.66772 3.69234 3.70860 3.71400 3.72284 3.75258 3.75967 3.77950 3.80582 3.84714 3.87426 3.88116 3.90655 3.91131 3.92237 3.93956 3.94167 3.97451 3.98563 3.99400 3.99521 4.00803 4.02635 4.04175 4.06679 4.07309 4.09921 4.10946 4.12969 4.17953 4.18436 4.20816 4.22056 4.23922 4.24385 4.25003 4.27087 4.27538 4.31303 4.32559 4.35308 4.35744 4.35916 4.39772 4.44389 4.46557 4.47389 4.48855 4.52173 4.52472 4.53036 4.56733 4.59167 4.59511 4.62961 4.67403 4.67952 4.70164 4.71202 4.73817 4.76658 4.77719 4.80294 4.82220 4.84950 4.87243 4.92565 4.93952 4.95144 4.97617 4.99549 5.02270 5.03616 5.06369 5.06789 5.09388 5.13450 5.17329 5.20877 5.21714 5.25342 5.26674 5.29870 5.31542 5.35000 5.35518 5.39398 5.40697 5.43682 5.45879 5.46467 5.50298 5.50846 5.55413 5.59703 5.67441 5.70857 5.72068 5.75934 5.77291 5.83679 6.00275 6.04229 6.17524 6.18940 6.26436 6.72202 16.11729 22.88299 23.16218 23.22084 23.44955 23.72692 23.78831 33.00322 -14.48755 -10.33339 -10.32243 -10.29679 -10.29657 -10.29033 -10.28693 -6.83965 -1.06131 -0.90676 -0.88831 -0.80386 -0.73453 -0.71351 -0.64333 -0.58280 -0.57216 -0.54947 -0.52534 -0.50934 -0.49136 -0.48179 -0.47224 -0.44332 -0.43995 -0.40507 -0.37774 -0.33510 -0.00405 0.05928 0.07790 0.11748 0.12891 0.13887 0.15886 0.16650 0.16960 0.18936 0.19100 0.19697 0.19886 0.22618 0.23006 0.23735 0.24764 0.26315 0.28057 0.28658 0.29418 0.30493 0.30960 0.32640 0.33840 0.34166 0.34959 0.35763 0.37665 0.39101 0.40404 0.41411 0.41651 0.43519 0.45765 0.45930 0.46425 0.47567 0.48245 0.48954 0.50374 0.50596 0.51569 0.52573 0.53411 0.53984 0.54164 0.56435 0.56961 0.57177 0.58029 0.59478 0.61972 0.63256 0.64953 0.69045 0.70419 0.70492 0.72154 0.72211 0.73854 0.73964 0.75318 0.78486 0.78532 0.80779 0.82564 0.83550 0.83814 0.85042 0.89524 0.91771 0.92337 0.93343 0.93962 0.94714 0.95827 0.97628 0.98758 1.00803 1.01772 1.04299 1.07228 1.07589 1.07657 1.09087 1.09662 1.11516 1.11793 1.14095 1.16553 1.18077 1.18185 1.18794 1.22336 1.22342 1.24232 1.25824 1.28358 1.29170 1.31900 1.33471 1.34518 1.36461 1.37118 1.37951 1.38745 1.39120 1.42266 1.43617 1.43810 1.45198 1.47097 1.48160 1.49879 1.52989 1.53463 1.53778 1.54912 1.56602 1.58823 1.60162 1.62157 1.62765 1.63633 1.64278 1.68482 1.68499 1.72775 1.74773 1.75215 1.77817 1.78644 1.78790 1.80682 1.84576 1.89951 1.91845 1.92416 1.96236 1.99615 2.00821 2.02241 2.06176 2.07094 2.08804 2.12905 2.13270 2.13655 2.16253 2.17194 2.18739 2.23277 2.23747 2.28616 2.32466 2.34713 2.37356 2.40733 2.42055 2.43731 2.44172 2.49544 2.51616 2.51685 2.56370 2.57425 2.59182 2.60165 2.65444 2.69850 2.73144 2.74171 2.75682 2.77156 2.79760 2.83640 2.86273 2.87391 2.88636 2.89578 2.90424 2.92800 2.95040 2.96687 2.96740 2.99646 2.99947 3.04373 3.04531 3.06873 3.07057 3.08846 3.09475 3.11915 3.12902 3.13597 3.15443 3.17379 3.18165 3.18280 3.19821 3.22157 3.24434 3.24863 3.26283 3.28227 3.28731 3.32096 3.33130 3.33559 3.36426 3.38483 3.40559 3.40712 3.42141 3.42794 3.44490 3.48325 3.49967 3.51694 3.52679 3.54073 3.54559 3.57609 3.59113 3.59704 3.60653 3.61443 3.62699 3.64668 3.67004 3.69460 3.71066 3.71659 3.72398 3.75661 3.76387 3.78056 3.80861 3.84865 3.87987 3.88359 3.90849 3.91461 3.92306 3.94179 3.94249 3.97726 3.98689 3.99567 3.99630 4.01131 4.02826 4.04357 4.06861 4.07358 4.10018 4.11082 4.13144 4.18063 4.18740 4.21018 4.22234 4.24126 4.24472 4.25096 4.27244 4.27774 4.31364 4.33112 4.35830 4.35868 4.36085 4.39843 4.44945 4.46625 4.47964 4.48935 4.52614 4.52657 4.53163 4.56860 4.59634 4.59671 4.63065 4.67530 4.68300 4.70350 4.71383 4.74274 4.76796 4.77862 4.80599 4.82347 4.85124 4.87433 4.93133 4.94166 4.95261 4.97966 4.99704 5.02548 5.03785 5.06657 5.07003 5.09584 5.13659 5.17518 5.20992 5.21972 5.25651 5.26852 5.29982 5.31728 5.35242 5.35664 5.39552 5.40875 5.44042 5.46198 5.46582 5.50522 5.50945 5.55492 5.59850 5.67654 5.71042 5.72116 5.76182 5.77395 5.83869 6.00470 6.04427 6.17659 6.19170 6.26607 6.72341 16.12159 22.88600 23.16311 23.22598 23.45320 23.72673 23.79082 33.00330 2-A. -0.6883 -1.1417 0.0013 1.3331 -47.0730 -47.4842 -51.9318 -3.5691 0.0016 0.0039 1.7567 1.3454 -3.1021 -3.5691 0.0016 0.0039 -19.9062 -18.4570 0.0047 -10.7952 -8.3659 0.0060 2.9912 -1.4632 0.0076 -0.0030 -703.4819 -520.2474 -66.4851 -30.2349 0.0105 -35.0085 0.0304 0.0100 0.0037 -210.7051 -137.9210 -106.4285 0.0253 0.0076 -5.1623 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 NSF 2024-09-05T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-313.6502529 S2=0.791842 S2-1=0. S2A=0.751157 RMSD=8.544e-09 Dipole=0.2707991,-0.4491807,-0.0005054 Quadrupole=1.306057,1.0002971,-2.3063541,2.6535417,0.0011806,-0.0028925 PG=C01 [X(C6H9B1N1)] 0 0.857562 1.298835 -0.000635 0 -0.611756 -0.605038 0.000024 0 0.498656 -1.41775 0.000451 0 1.810141 -0.910752 0.000472 0 1.957059 0.491492 -0.000314 0 0.930577 2.38528 -0.001276 0 0.333441 -2.497036 0.000492 0 2.67323 -1.575955 0.000968 0 2.94413 0.956763 -0.000773 0 -1.543906 1.727874 0.000772 0 -2.681178 1.344693 0.001666 0 -1.269249 2.901903 0.000681 0 -1.998337 -1.16268 -0.000647 0 -2.568906 -0.836809 0.883921 0 -2.568224 -0.835775 -0.885287 0 -1.95686 -2.259226 -0.001165 0 -0.456769 0.801736 0.000115