Gaussian 16 5-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 39 40 523 (5D, 7F) def2TZVPP 66 C1[X(C9H13BN)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 132.914 0 2 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,4.3,5.3,8.3,9.3/rA:24nC3C3C3C3C3NHHHHHCCCHCHHHBHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;s13;s16;s12;s14;/rC:1.3162,-1.1932,-.055;2.682,-1.2034,-.056;3.4214,-.0001,.0001;2.6822,1.2034,.0561;1.3163,1.1933,.0547;.5777,.0001,-.0001;4.5108,-.0001,.0004;.7261,-2.1068,-.1008;3.1903,-2.1685,-.1022;3.1905,2.1684,.1022;.7262,2.1069,.1003;-1.782,-1.2875,-.0365;-1.7823,1.2877,.0367;-3.1755,-.7129,.2853;-1.4894,-2.1199,.6235;-3.1756,.7126,-.2853;-1.7682,1.6947,1.0673;-3.3049,-.6642,1.3807;-4.0052,1.3241,.1028;-.8538,.0002,.0001;-1.49,2.1202,-.6233;-3.3049,.6638,-1.3807;-1.7674,-1.6945,-1.0671;-4.0049,-1.3244,-.103; /usr/local/CompChem/Gaussian/g16/g16 Output=44_NBO.log chk=44_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 18 19 20 21 22 23 24 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 591 A 523 A 782 591 561.3111305810 24 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 -0.0153058129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.914 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,4.3,5.3,8.3,9.3/rA:24nC3C3C3C3C3NHHHHHCCCHCHHHBHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;s13;s16;s12;s14;/rC:1.3162,-1.1932,-.055;2.6821,-1.2034,-.056;3.4214,-.0001,.0001;2.6822,1.2034,.0561;1.3163,1.1933,.0547;.5777,.0001,-.0001;4.5109,-.0001,.0004;.7261,-2.1068,-.1008;3.1903,-2.1685,-.1022;3.1905,2.1684,.1022;.7262,2.1069,.1003;-1.782,-1.2875,-.0365;-1.7823,1.2877,.0367;-3.1755,-.7129,.2853;-1.4894,-2.1199,.6235;-3.1756,.7126,-.2853;-1.7682,1.6947,1.0673;-3.305,-.6642,1.3807;-4.0052,1.3241,.1028;-.8538,.0002,.0001;-1.49,2.1202,-.6233;-3.3049,.6638,-1.3807;-1.7674,-1.6945,-1.0671;-4.0049,-1.3244,-.103; 0.000000 1.365930 0.000000 2.420444 1.413436 0.000000 2.760780 2.409396 1.413439 0.000000 2.389003 2.760743 2.420419 1.365921 0.000000 1.404390 2.424859 2.843701 2.424867 1.404377 0.000000 3.410648 2.189879 1.089475 2.189883 3.410630 3.933176 0.000000 1.088579 2.154986 3.422460 3.848161 3.356079 2.114537 4.332764 0.000000 2.113196 1.091655 2.183071 3.413564 3.851965 3.396850 2.540884 2.464944 0.000000 3.852006 3.413573 2.183085 1.091660 2.113200 3.396859 2.540905 4.938804 4.341642 0.000000 3.356050 3.848131 3.422471 2.155019 1.088588 2.114470 4.332793 4.218567 4.938769 2.465008 0.000000 3.099685 4.464920 5.360442 5.112949 3.970174 2.688394 6.423325 2.639336 5.050157 6.057079 4.222844 0.000000 3.970324 5.113159 5.360759 4.465307 3.100075 2.688612 6.423659 4.222962 6.057249 5.050581 2.639692 2.576205 0.000000 4.530044 5.887931 6.641376 6.167389 4.884941 3.830922 7.724556 4.161052 6.541515 6.990026 4.817569 1.541249 2.450500 0.000000 3.031511 4.324623 5.384938 5.363558 4.378619 3.025865 6.394069 2.330885 4.735810 6.368808 4.800895 1.101872 3.470078 2.221923 0.000000 4.884778 6.167318 6.641504 5.888214 4.530328 3.830942 7.724720 4.817298 6.989863 6.541906 4.161409 2.450372 1.541344 1.535459 3.419392 0.000000 4.371863 5.428273 5.562665 4.590228 3.284983 3.084562 6.590733 4.694463 6.393641 5.073902 2.706897 3.179984 1.108137 2.896265 3.850454 2.185133 0.000000 4.867832 6.180548 6.898587 6.410003 5.154064 4.174063 7.964478 4.530499 6.830057 7.200582 5.056572 2.171712 2.816823 1.104064 2.447201 2.165149 2.832700 0.000000 5.888800 7.150676 7.544360 6.688595 5.323284 4.771363 8.618963 5.847832 8.000860 7.245007 4.795734 3.432485 2.224155 2.206993 4.296629 1.101232 2.464021 2.465023 0.000000 2.477047 3.735474 4.275138 3.735460 2.477016 1.431437 5.364613 2.635452 4.589941 4.589915 2.635309 1.587823 1.587796 2.445440 2.299410 2.445395 2.201503 2.890636 3.419725 0.000000 4.379025 5.364134 5.385686 4.325395 3.032168 3.026269 6.394908 4.801196 6.369344 4.736614 2.331411 3.470138 1.101878 3.419459 4.419563 2.221897 1.765355 3.881076 2.736271 2.299513 0.000000 5.153636 6.409732 6.898563 6.180661 4.867875 4.173821 7.964560 5.055995 7.200209 6.830292 4.530593 2.816628 2.171785 2.165093 3.880933 1.104069 3.068685 3.064119 1.768397 2.890509 2.447177 0.000000 3.283952 4.589285 5.561848 5.427574 4.371202 3.083791 6.589966 2.705811 5.072916 6.392999 4.693886 1.108150 3.179951 2.185240 1.765329 2.896260 4.005334 3.068766 3.935474 2.201325 3.850440 2.832601 0.000000 5.322868 6.688185 7.544122 7.150646 5.888851 4.771235 8.618702 4.795220 7.244468 8.000927 5.847992 2.224140 3.432547 1.101231 2.736486 2.206885 3.935407 1.768404 2.656464 3.419757 4.296577 2.464820 2.464247 0.000000 C9H13BN(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 0 132.914 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,4.3,5.3,8.3,9.3/rA:24nC3C3C3C3C3NHHHHHCCCHCHHHBHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;s13;s16;s12;s14;/rC:1.3162,-1.1932,-.055;2.6821,-1.2034,-.056;3.4214,-.0001,.0001;2.6822,1.2034,.0561;1.3163,1.1933,.0547;.5777,.0001,-.0001;4.5109,-.0001,.0004;.7261,-2.1068,-.1008;3.1903,-2.1685,-.1022;3.1905,2.1684,.1022;.7262,2.1069,.1003;-1.782,-1.2875,-.0365;-1.7823,1.2877,.0367;-3.1755,-.7129,.2853;-1.4894,-2.1199,.6235;-3.1756,.7126,-.2853;-1.7682,1.6947,1.0673;-3.305,-.6642,1.3807;-4.0052,1.3241,.1028;-.8538,.0002,.0001;-1.49,2.1202,-.6233;-3.3049,.6638,-1.3807;-1.7674,-1.6945,-1.0671;-4.0049,-1.3244,-.103; 3.0131879 0.6305097 0.5314030 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= 587 587 587 587 587 MxSgAt= 24 MxSgA2= 24. 1 open 1 0 1 -430.231763378960 -430.314789239504 -0.083025860544 -430.361197152206 -0.046407912702 -430.408447531103 -0.047250378898 -430.410954516737 -0.002506985633 -430.411372200200 -0.000417683463 -430.411531349195 -0.000159148996 -430.411608115358 -0.000076766162 -430.411716191531 -0.000108076173 -430.411723588623 -0.000007397092 -430.411723931388 -0.000000342765 -430.411724133420 -0.000000202031 -430.411724292673 -0.000000159253 -430.411724346715 -0.000000054042 -430.411724357604 -0.000000010889 -430.411724358279 -0.000000000676 -430.411724358396 -0.000000000117 -430.411724358415 -0.000000000019 -430.411724358 18 0.7859 4.278418497081e+02 -2.120535060330e+03 7.009856614958e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572152616 LenY= 1571802744 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. 0.7859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C N H H H H H C C C H C H H H B H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 1 1 1 1 0.01840 -0.02850 0.03290 -0.02849 0.01840 -0.00986 -0.00753 -0.00515 0.00184 0.00184 -0.00515 -0.00536 -0.00536 0.00021 0.00138 0.00021 0.00300 -0.00003 -0.00007 0.00603 0.00138 -0.00003 0.00300 -0.00007 20.68330 -32.03432 36.98191 -32.03207 20.68031 -3.18577 -33.63913 -23.00863 8.22178 8.22031 -23.00574 -6.02395 -6.02550 0.23714 6.18014 0.23919 13.42238 -0.14235 -0.31694 8.65481 6.17820 -0.14235 13.41976 -0.31769 7.38032 -11.43064 13.19606 -11.42984 7.37925 -1.13676 -12.00328 -8.21005 2.93374 2.93321 -8.20902 -2.14950 -2.15005 0.08462 2.20523 0.08535 4.78944 -0.05079 -0.11309 3.08825 2.20454 -0.05080 4.78850 -0.11336 6.89921 -10.68550 12.33584 -10.68475 6.89821 -1.06266 -11.22081 -7.67485 2.74249 2.74200 -7.67389 -2.00937 -2.00989 0.07910 2.06147 0.07979 4.47722 -0.04748 -0.10572 2.88693 2.06083 -0.04748 4.47635 -0.10597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.193260 0.082081 -0.275151 0.082065 -0.193237 -0.145210 0.036691 -0.010233 0.007119 0.007117 -0.010231 0.002070 0.002066 0.003670 0.001829 0.003672 0.002135 0.002402 0.001806 -0.038896 0.001828 0.002403 0.002135 0.001806 -0.185737 0.069016 -0.290061 0.069008 -0.185719 -0.140385 -0.039086 0.012003 -0.000422 -0.000421 0.012004 -0.002290 -0.002288 -0.001723 0.001155 -0.001724 0.000091 -0.001342 -0.000793 -0.056665 0.001155 -0.001342 0.000092 -0.000793 0.378997 -0.151096 0.565212 -0.151072 0.378956 0.285596 0.002395 -0.001770 -0.006697 -0.006696 -0.001773 0.000221 0.000222 -0.001947 -0.002984 -0.001947 -0.002226 -0.001061 -0.001012 0.095561 -0.002983 -0.001060 -0.002227 -0.001012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.003222 0.008690 0.000008 -0.008692 -0.003215 -0.000000 -0.000004 0.022095 0.004071 -0.004070 -0.022091 0.000621 -0.000620 0.000770 0.003571 -0.000768 -0.003376 0.000728 -0.000780 -0.000001 -0.003570 -0.000727 0.003377 0.000780 0.002177 -0.000151 -0.000196 0.000197 -0.002283 0.000012 0.000009 0.000829 0.000188 -0.000183 -0.000831 -0.000529 0.000529 -0.000203 -0.001253 0.000203 -0.001871 -0.001391 -0.000019 0.000044 0.001252 0.001391 0.001871 0.000019 -0.027298 0.010397 -0.040242 0.010372 -0.027249 -0.020691 -0.001967 0.000373 0.000293 0.000292 0.000368 0.000504 0.000503 0.000045 -0.000920 0.000045 0.001532 -0.000212 0.000035 -0.000334 -0.000919 -0.000212 0.001533 0.000035 0.9173 -0.3975 -0.0224 0.3982 0.9163 0.0428 0.0035 -0.0481 0.9988 -0.1947 -0.1856 0.3803 -26.128 -24.907 51.035 -9.323 -8.888 18.211 -8.715 -8.308 17.024 1 C 13 0.0024 -0.0472 0.9989 -0.4544 0.8897 0.0431 0.8908 0.454 0.0193 -0.1516 0.0651 0.0865 -20.342 8.733 11.608 -7.258 3.116 4.142 -6.785 2.913 3.872 2 C 13 1.0E-4 0.9989 0.0469 1.0 -1.0E-4 2.0E-4 -2.0E-4 -0.0469 0.9989 -0.292 -0.2752 0.5671 -39.177 -36.923 76.1 -13.979 -13.175 27.154 -13.068 -12.316 25.384 3 C 13 -0.0026 -0.0471 0.9989 0.4545 0.8897 0.0431 0.8907 -0.4541 -0.0191 -0.1516 0.0651 0.0865 -20.338 8.732 11.606 -7.257 3.116 4.141 -6.784 2.913 3.871 4 C 13 0.9174 0.3974 0.0225 -0.398 0.9164 0.0426 -0.0037 -0.0481 0.9988 -0.1947 -0.1856 0.3803 -26.125 -24.904 51.029 -9.322 -8.886 18.209 -8.714 -8.307 17.022 5 C 13 1.0 -1.0E-4 -0.0 1.0E-4 0.9988 0.0484 0.0 -0.0484 0.9988 -0.1452 -0.1414 0.2866 -5.6 -5.453 11.053 -1.998 -1.946 3.944 -1.868 -1.819 3.687 6 N 14 1.0E-4 0.9989 0.0473 -3.0E-4 -0.0473 0.9989 1.0 -1.0E-4 3.0E-4 -0.0392 0.0025 0.0367 -20.904 1.327 19.576 -7.459 0.474 6.985 -6.973 0.443 6.53 7 H 1 0.8513 -0.5242 -0.0231 0.0052 -0.0355 0.9994 0.5247 0.8509 0.0275 -0.0239 -0.0018 0.0256 -12.731 -0.949 13.68 -4.543 -0.339 4.881 -4.247 -0.317 4.563 8 H 1 2.0E-4 -0.0466 0.9989 -0.4009 0.9151 0.0428 0.9161 0.4005 0.0185 -0.0067 -0.0022 0.0089 -3.58 -1.17 4.75 -1.278 -0.417 1.695 -1.194 -0.39 1.584 9 H 1 -5.0E-4 -0.0468 0.9989 0.401 0.9151 0.0431 0.9161 -0.4006 -0.0183 -0.0067 -0.0022 0.0089 -3.58 -1.169 4.749 -1.277 -0.417 1.694 -1.194 -0.39 1.584 10 H 1 0.8513 0.5242 0.0233 -0.0055 -0.0355 0.9994 -0.5247 0.8509 0.0273 -0.0239 -0.0018 0.0256 -12.729 -0.95 13.679 -4.542 -0.339 4.881 -4.246 -0.317 4.563 11 H 1 -0.1553 0.9655 -0.209 0.1943 0.2373 0.9518 0.9686 0.1072 -0.2245 -0.0025 2.0E-4 0.0023 -0.335 0.032 0.303 -0.12 0.011 0.108 -0.112 0.011 0.101 12 C 13 0.1554 0.9655 -0.2088 -0.1949 0.2372 0.9517 0.9684 -0.1072 0.2251 -0.0025 2.0E-4 0.0023 -0.335 0.032 0.303 -0.12 0.011 0.108 -0.112 0.011 0.101 13 C 13 0.0888 -0.413 0.9064 -0.1111 0.9002 0.421 0.9898 0.1381 -0.034 -0.002 -0.0018 0.0038 -0.267 -0.241 0.508 -0.095 -0.086 0.181 -0.089 -0.08 0.169 14 C 13 0.2226 0.0228 0.9746 -0.6463 0.7519 0.13 0.7299 0.6589 -0.1822 -0.0033 -0.0021 0.0054 -1.756 -1.106 2.863 -0.627 -0.395 1.022 -0.586 -0.369 0.955 15 H 1 -0.0885 -0.4121 0.9068 0.1108 0.9007 0.4201 0.9899 -0.1376 0.0341 -0.002 -0.0018 0.0038 -0.267 -0.241 0.508 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 NSF 2024-09-05T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-430.4117244 S2=0.785888 S2-1=0. S2A=0.750816 RMSD=5.683e-09 Dipole=0.0516388,0.0000874,0.0000613 Quadrupole=0.2071568,2.350243,-2.5573998,-0.0007413,0.0006199,0.4184256 PG=C01 [X(C9H13B1N1)] 0 1.31616 -1.193204 -0.055001 0 2.682051 -1.20342 -0.056022 0 3.421379 -0.000074 0.000144 0 2.682182 1.203367 0.056068 0 1.316299 1.193279 0.054699 0 0.577678 0.000088 -0.000147 0 4.510854 -0.000149 0.000429 0 0.726084 -2.106831 -0.100821 0 3.190257 -2.168461 -0.102218 0 3.190482 2.168364 0.102248 0 0.72624 2.106938 0.10033 0 -1.782035 -1.287504 -0.036522 0 -1.782287 1.28766 0.036704 0 -3.175472 -0.712882 0.285336 0 -1.489367 -2.119879 0.623492 0 -3.175604 0.712592 -0.28533 0 -1.768237 1.694736 1.067267 0 -3.304953 -0.664174 1.380699 0 -4.005161 1.324057 0.102816 0 -0.853759 0.000185 0.000101 0 -1.489983 2.12017 -0.623312 0 -3.304892 0.663763 -1.380715 0 -1.767449 -1.694531 -1.06711 0 -4.004874 -1.32442 -0.103025