Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 19 19 38 39 453 (5D, 7F) def2TZVPP 51 C1[X(C6H8BN4)] UwB97XD def2TZVPP SP #pwB97xD/def2TZVPP pop=nboread 138.902 0 2 AuxInfo=1/0/N:12,10,11,2,3,1,15,6,8,16,17/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2/rA:19nC3C3C3HHNHNHC3C3CHHBN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s10s15;s11s15;s12;s12;/rC:-1.0362,0,.0002;-3.1913,-.6795,-.0003;-3.1913,.6795,-.0001;-4.0181,-1.3825,-.0004;-4.0181,1.3825,0;-1.87,-1.0774,.0001;-1.5032,-2.0212,.0003;-1.87,1.0774,0;-1.5033,2.0212,.0001;2.4448,-1.2625,-.0001;2.4448,1.2625,-.0001;3.2796,0,-.0001;3.0126,-2.2114,-.0005;3.0126,2.2114,-.0005;.4881,0,.0004;1.1662,-1.289,.0001;1.1662,1.289,.0001;3.9636,0,.8723;3.9638,0,-.8723; /usr/local/CompChem/Gaussian/g16/g16 Output=46_NBO.log chk=46_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 12 12 12 1 1 14 1 14 1 12 12 12 1 1 11 14 14 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 1 3 2 2 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 516 A 453 A 697 516 546.8901621732 19 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 -0.0093473077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.902 AuxInfo=1/0/N:12,10,11,2,3,1,15,6,8,16,17/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2/rA:19nC3C3C3HHNHNHC3C3CHHBN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s10s15;s11s15;s12;s12;/rC:-1.0363,0,.0002;-3.1913,-.6795,-.0003;-3.1913,.6795,0;-4.0181,-1.3825,-.0005;-4.0181,1.3825,0;-1.87,-1.0774,.0001;-1.5032,-2.0212,.0003;-1.87,1.0774,0;-1.5033,2.0212,.0001;2.4448,-1.2625,-.0001;2.4448,1.2625,-.0001;3.2796,0,-.0001;3.0126,-2.2114,-.0005;3.0126,2.2114,-.0005;.4881,0,.0004;1.1662,-1.289,.0001;1.1662,1.289,.0001;3.9636,0,.8723;3.9638,0,-.8723; 0.000000 2.259657 0.000000 2.259657 1.358950 0.000000 3.286721 1.085231 2.221525 0.000000 3.286720 2.221525 1.085231 2.764963 0.000000 1.362291 1.379981 2.198311 2.169672 3.265783 0.000000 2.074411 2.156324 3.184815 2.594660 4.231918 1.012516 0.000000 1.362289 2.198312 1.379981 3.265784 2.169672 2.154772 3.120172 0.000000 2.074412 3.184814 2.156322 4.231917 2.594657 3.120172 4.042323 1.012516 0.000000 3.702917 5.666190 5.961305 6.463970 6.983169 4.318714 4.020256 4.908386 5.135141 0.000000 3.702920 5.961310 5.666208 6.983171 6.463994 4.908382 5.135121 4.318734 4.020292 2.525025 0.000000 4.315860 6.506511 6.506518 7.427473 7.427486 5.261061 5.192368 5.261075 5.192399 1.513557 1.513557 0.000000 4.613396 6.390260 6.844399 7.079362 7.895965 5.012515 4.519846 5.886887 6.189301 1.105780 3.519984 2.227431 0.000000 4.613401 6.844410 6.390285 7.895973 7.079396 5.886886 6.189284 5.012541 4.519888 3.519983 1.105780 2.227431 4.422742 0.000000 1.524402 3.741691 3.741694 4.713524 4.713529 2.592574 2.837382 2.592580 2.837396 2.328602 2.328601 2.791458 3.356049 3.356048 0.000000 2.551960 4.399974 4.781556 5.185131 5.832147 3.043545 2.768036 3.849464 4.252476 1.278842 2.853967 2.475479 2.063938 3.957521 1.456502 0.000000 2.551964 4.781564 4.399992 5.832153 5.185155 3.849464 4.252464 3.043565 2.768070 2.853966 1.278843 2.475480 3.957521 2.063940 1.456499 2.578068 0.000000 5.075317 7.239878 7.239854 8.147376 8.147341 5.995978 5.893361 5.995999 5.893405 2.159121 2.159120 1.108574 2.560532 2.560533 3.583139 3.201188 3.201190 0.000000 5.075653 7.240062 7.240101 8.147530 8.147593 5.996243 5.893669 5.996250 5.893688 2.159203 2.159203 1.108563 2.560282 2.560280 3.583575 3.201456 3.201455 1.744625 0.000000 C6H8BN4(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 0 138.902 AuxInfo=1/0/N:12,10,11,2,3,1,15,6,8,16,17/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2/rA:19nC3C3C3HHNHNHC3C3CHHBN2N2HH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s10s15;s11s15;s12;s12;/rC:1.0363,0,.0002;3.1913,.6795,-.0003;3.1913,-.6795,0;4.0181,1.3825,-.0005;4.0181,-1.3825,0;1.87,1.0774,.0001;1.5032,2.0212,.0003;1.87,-1.0774,0;1.5033,-2.0212,.0001;-2.4448,1.2625,-.0001;-2.4448,-1.2625,-.0001;-3.2796,0,-.0001;-3.0126,2.2114,-.0005;-3.0126,-2.2114,-.0005;-.4881,0,.0004;-1.1662,1.289,.0001;-1.1662,-1.289,.0001;-3.9636,0,.8723;-3.9638,0,-.8723; 3.3280183 0.6675790 0.5579238 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= 513 513 513 513 513 MxSgAt= 19 MxSgA2= 19. 1 open 1 0 1 -477.155094102700 -477.236811648990 -0.081717546289 -477.299943531388 -0.063131882398 -477.324755173496 -0.024811642108 -477.325978033982 -0.001222860486 -477.326200516800 -0.000222482817 -477.326262126511 -0.000061609711 -477.326282203835 -0.000020077324 -477.326326185391 -0.000043981556 -477.326329455542 -0.000003270151 -477.326329674925 -0.000000219383 -477.326329925122 -0.000000250197 -477.326330009165 -0.000000084043 -477.326330055722 -0.000000046557 -477.326330063146 -0.000000007424 -477.326330065286 -0.000000002140 -477.326330066194 -0.000000000908 -477.326330066431 -0.000000000237 -477.326330066487 -0.000000000056 -477.326330066492 -0.000000000004 -477.326330066 20 0.7715 4.748499067098e+02 -2.205415974920e+03 7.063589232785e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572320386 LenY= 1572053614 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. 0.7715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C H H N H N H C C C H H B N N H H 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 14 14 1 1 -0.02577 -0.00400 -0.00400 -0.00044 -0.00044 0.01888 -0.00245 0.01888 -0.00245 0.01733 0.01733 -0.01604 -0.00370 -0.00370 0.00835 -0.02390 -0.02390 0.01526 0.01525 -28.97468 -4.49828 -4.49820 -1.95224 -1.95230 6.10129 -10.96477 6.10126 -10.96476 19.48243 19.48279 -18.02796 -16.52263 -16.52290 11.97233 -7.72277 -7.72285 68.22582 68.15957 -10.33888 -1.60510 -1.60507 -0.69661 -0.69663 2.17709 -3.91250 2.17708 -3.91250 6.95181 6.95194 -6.43282 -5.89569 -5.89578 4.27202 -2.75568 -2.75570 24.34467 24.32103 -9.66491 -1.50046 -1.50044 -0.65120 -0.65122 2.03517 -3.65745 2.03516 -3.65745 6.49864 6.49876 -6.01348 -5.51136 -5.51144 3.99354 -2.57604 -2.57606 22.75769 22.73559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 -0.053135 -0.005852 -0.005853 0.002515 0.002515 -0.175380 -0.010893 -0.175380 -0.010893 -0.144142 -0.144144 -0.002851 -0.008378 -0.008378 -0.111327 0.108547 0.108549 0.003328 0.003328 -0.058944 -0.012869 -0.012870 -0.000518 -0.000518 -0.177286 0.016115 -0.177286 0.016116 -0.132020 -0.132022 -0.001353 0.009634 0.009634 -0.135330 0.087723 0.087725 -0.000963 -0.000962 0.112079 0.018722 0.018723 -0.001997 -0.001997 0.352666 -0.005223 0.352665 -0.005223 0.276161 0.276166 0.004204 -0.001256 -0.001256 0.246657 -0.196270 -0.196273 -0.002365 -0.002366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 -0.000000 0.000700 -0.000700 0.003530 -0.003530 0.003087 -0.008284 -0.003087 0.008283 -0.004489 0.004489 -0.000000 -0.016085 0.016085 -0.000000 0.000168 -0.000168 -0.000000 -0.000000 0.000081 0.000002 0.000018 -0.000001 0.000001 0.000151 0.000002 0.000070 -0.000000 -0.000105 -0.000099 0.000001 0.000000 0.000001 -0.000050 0.000046 0.000048 -0.004103 0.004102 0.000013 0.000012 0.000019 -0.000000 0.000001 -0.000024 0.000003 -0.000029 -0.000003 0.000046 -0.000057 -0.000000 -0.000007 0.000007 -0.000005 -0.000052 0.000060 0.000000 0.000000 0.0 1.0 -1.0E-4 1.0 -0.0 -5.0E-4 5.0E-4 1.0E-4 1.0 -0.0589 -0.0531 0.1121 -7.91 -7.13 15.04 -2.822 -2.544 5.367 -2.638 -2.378 5.017 1 C 13 -0.0983 0.9952 -4.0E-4 0.9952 0.0983 -1.0E-4 1.0E-4 4.0E-4 1.0 -0.0129 -0.0058 0.0187 -1.736 -0.776 2.512 -0.62 -0.277 0.896 -0.579 -0.259 0.838 2 C 13 0.0983 0.9952 -7.0E-4 0.9952 -0.0983 -6.0E-4 7.0E-4 6.0E-4 1.0 -0.0129 -0.0058 0.0187 -1.736 -0.776 2.512 -0.62 -0.277 0.896 -0.579 -0.259 0.838 3 C 13 -0.5501 0.8351 -3.0E-4 -0.0 3.0E-4 1.0 0.8351 0.5501 -2.0E-4 -0.0028 -0.002 0.0048 -1.517 -1.066 2.582 -0.541 -0.38 0.922 -0.506 -0.355 0.861 4 H 1 0.5501 0.8351 -0.0017 0.001 0.0014 1.0 0.8351 -0.5501 -0.0 -0.0028 -0.002 0.0048 -1.517 -1.066 2.583 -0.541 -0.38 0.922 -0.506 -0.355 0.861 5 H 1 -0.5937 0.8047 2.0E-4 0.8047 0.5937 -2.0E-4 3.0E-4 -0.0 1.0 -0.1796 -0.1731 0.3527 -6.925 -6.676 13.602 -2.471 -2.382 4.853 -2.31 -2.227 4.537 6 N 14 0.9624 0.2717 -3.0E-4 3.0E-4 -0.0 1.0 -0.2717 0.9624 1.0E-4 -0.0132 -0.0052 0.0185 -7.059 -2.787 9.846 -2.519 -0.994 3.513 -2.355 -0.93 3.284 7 H 1 0.5937 0.8047 -0.0 0.8047 -0.5937 -1.0E-4 1.0E-4 -1.0E-4 1.0 -0.1796 -0.1731 0.3527 -6.925 -6.676 13.602 -2.471 -2.382 4.853 -2.31 -2.227 4.537 8 N 14 0.9624 -0.2716 -1.0E-4 1.0E-4 1.0E-4 1.0 0.2716 0.9624 -1.0E-4 -0.0132 -0.0052 0.0185 -7.059 -2.787 9.846 -2.519 -0.994 3.513 -2.355 -0.93 3.284 9 H 1 0.9496 0.3134 2.0E-4 -0.3134 0.9496 -2.0E-4 -3.0E-4 1.0E-4 1.0 -0.1456 -0.1305 0.2762 -19.541 -17.517 37.058 -6.973 -6.25 13.223 -6.518 -5.843 12.361 10 C 13 0.9496 -0.3134 2.0E-4 0.3134 0.9496 2.0E-4 -2.0E-4 -1.0E-4 1.0 -0.1456 -0.1305 0.2762 -19.542 -17.517 37.059 -6.973 -6.251 13.224 -6.518 -5.843 12.362 11 C 13 1.0 0.0 -1.0E-4 -0.0 1.0 1.0E-4 1.0E-4 -1.0E-4 1.0 -0.0029 -0.0014 0.0042 -0.383 -0.181 0.564 -0.137 -0.065 0.201 -0.128 -0.061 0.188 12 C 13 0.8627 0.5057 2.0E-4 -3.0E-4 2.0E-4 1.0 -0.5057 0.8627 -3.0E-4 -0.0178 -0.0013 0.0191 -9.5 -0.67 10.171 -3.39 -0.239 3.629 -3.169 -0.224 3.393 13 H 1 0.8627 -0.5057 2.0E-4 -3.0E-4 -2.0E-4 1.0 0.5057 0.8627 3.0E-4 -0.0178 -0.0013 0.0191 -9.501 -0.67 10.171 -3.39 -0.239 3.629 -3.169 -0.224 3.393 14 H 1 0.0 1.0 0.0 1.0 -0.0 1.0E-4 -1.0E-4 -0.0 1.0 -0.1353 -0.1113 0.2467 -23.17 -19.061 42.231 -8.268 -6.801 15.069 -7.729 -6.358 14.087 15 B 11 -1.0E-4 2.0E-4 1.0 -0.0081 1.0 -2.0E-4 1.0 0.0081 1.0E-4 -0.1963 0.0877 0.1085 -7.57 3.383 4.186 -2.701 1.207 1.494 -2.525 1.129 1.396 16 N 14 -2.0E-4 -2.0E-4 1.0 0.0081 1.0 2.0E-4 1.0 -0.0081 2.0E-4 -0.1963 0.0877 0.1086 -7.57 3.383 4.187 -2.701 1.207 1.494 -2.525 1.129 1.396 17 N 14 0.4637 -0.0 0.886 0.0 1.0 0.0 0.886 -0.0 -0.4637 -0.0045 -0.001 0.0055 -2.408 -0.514 2.921 -0.859 -0.183 1.042 -0.803 -0.171 0.974 18 H 1 PT1819.500S 2024-09-26T21:30:12.000 -14.49461 -14.49460 -14.38064 -14.38063 -10.33946 -10.33811 -10.33736 -10.30848 -10.30847 -10.28180 -6.80070 -1.14544 -1.01493 -0.99521 -0.94339 -0.87672 -0.82501 -0.75817 -0.72529 -0.68931 -0.67704 -0.63398 -0.58490 -0.55572 -0.55318 -0.54971 -0.53650 -0.51884 -0.51772 -0.51407 -0.46109 -0.43327 -0.41956 -0.40656 -0.37891 -0.34410 -0.34024 -0.27788 -0.18447 0.06929 0.07036 0.08591 0.10490 0.12779 0.13338 0.14314 0.16040 0.16159 0.17534 0.18182 0.18402 0.19354 0.19625 0.22838 0.22990 0.24848 0.25057 0.25783 0.28273 0.29166 0.29410 0.31138 0.31627 0.32524 0.32917 0.34329 0.35000 0.36832 0.37087 0.37107 0.38868 0.39403 0.40938 0.41115 0.43208 0.44029 0.45082 0.46238 0.46298 0.46367 0.47231 0.47982 0.48402 0.49401 0.49894 0.50774 0.51170 0.51269 0.51645 0.52234 0.53409 0.54089 0.55720 0.56430 0.58301 0.59792 0.59882 0.60876 0.62949 0.62998 0.63932 0.64695 0.66472 0.67600 0.67842 0.68889 0.69676 0.72246 0.72879 0.74127 0.75527 0.75831 0.75836 0.77234 0.77250 0.80900 0.82385 0.82509 0.83227 0.85623 0.86295 0.89941 0.90675 0.91686 0.93345 0.96024 0.96169 0.97721 1.01598 1.01854 1.04160 1.04467 1.05083 1.06258 1.07421 1.07486 1.10729 1.10770 1.10824 1.11336 1.12667 1.13886 1.14414 1.15995 1.16513 1.19464 1.20226 1.22270 1.22948 1.24484 1.25134 1.28421 1.28618 1.28722 1.30608 1.33223 1.35400 1.37153 1.37426 1.38583 1.39172 1.40228 1.40953 1.42938 1.45481 1.45842 1.47894 1.49071 1.51261 1.51689 1.53347 1.53524 1.54702 1.55571 1.56344 1.56414 1.58006 1.61789 1.61796 1.62035 1.62981 1.64384 1.65681 1.68092 1.68848 1.70794 1.70895 1.71876 1.72142 1.72938 1.74310 1.76243 1.77891 1.80550 1.80987 1.82851 1.84392 1.84553 1.86573 1.87168 1.89641 1.92826 1.96156 1.96903 2.00362 2.06756 2.06922 2.07925 2.10280 2.10813 2.11961 2.12144 2.17753 2.20098 2.20381 2.20773 2.22388 2.27176 2.27957 2.29955 2.33741 2.34678 2.35898 2.40140 2.40865 2.45010 2.46729 2.48888 2.49928 2.52075 2.54037 2.55052 2.55572 2.58925 2.59064 2.59466 2.61111 2.65597 2.66402 2.70063 2.70122 2.72390 2.72667 2.73327 2.77921 2.79851 2.82730 2.83345 2.83734 2.86122 2.87231 2.89898 2.91709 2.94075 2.94345 2.95499 2.98122 2.99487 2.99976 3.02022 3.03327 3.03673 3.05207 3.07768 3.09361 3.10775 3.11100 3.12104 3.12233 3.12542 3.15191 3.16448 3.17949 3.19833 3.20521 3.21582 3.22216 3.22693 3.23552 3.25806 3.26354 3.28675 3.29790 3.31957 3.32247 3.32545 3.33795 3.34238 3.36511 3.38894 3.40664 3.41885 3.43935 3.44756 3.47362 3.51360 3.51805 3.52261 3.52773 3.53325 3.55108 3.57271 3.59221 3.59230 3.61014 3.62865 3.63676 3.65215 3.67639 3.67958 3.69843 3.69967 3.73270 3.73487 3.74245 3.76886 3.77952 3.81118 3.82210 3.83202 3.83501 3.84410 3.86361 3.87319 3.88158 3.88527 3.90940 3.96165 3.96327 3.96794 3.96995 3.99430 3.99997 4.00312 4.00933 4.04121 4.04549 4.04710 4.07914 4.12555 4.13413 4.15888 4.19730 4.23104 4.23123 4.24464 4.25104 4.25227 4.31608 4.31708 4.33014 4.33508 4.36256 4.39922 4.40199 4.41705 4.42111 4.42508 4.43386 4.45600 4.46805 4.47811 4.52645 4.55252 4.55717 4.57514 4.67913 4.70559 4.70745 4.73272 4.74109 4.75112 4.76326 4.78394 4.80281 4.81086 4.81772 4.84350 4.85036 4.86258 4.88052 4.88960 4.91498 4.91620 4.92831 4.95711 4.96228 4.99699 5.02008 5.02380 5.04424 5.04934 5.07361 5.08094 5.09637 5.11131 5.16949 5.17247 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6.45662 6.50646 6.82284 6.90091 7.05358 16.12573 22.97235 23.23696 23.43610 23.47667 23.51279 23.64975 32.41754 32.63676 33.04603 33.09400 2-A. 2.9955 0.0000 -0.0002 2.9955 -43.9785 -60.3631 -67.0579 -0.0001 0.0011 -0.0004 13.1547 -3.2300 -9.9247 -0.0001 0.0011 -0.0004 22.4724 0.0001 -0.0017 26.5050 -0.0001 -0.0076 -4.3328 0.0000 -0.0016 -0.0021 -1835.8531 -439.8359 -80.6052 -0.0003 -0.0013 -0.0006 0.0008 0.0029 -0.0001 -360.9975 -385.2907 -98.4214 -0.0096 0.0100 -0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 NSF 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-477.3263301 S2=0.771529 S2-1=0. S2A=0.750353 RMSD=3.870e-09 Dipole=-1.1785394,-0.0000045,-0.000082 Quadrupole=9.780193,-2.401394,-7.378799,-0.0000695,-0.0008055,0.000263 PG=C01 [X(C6H8B1N4)] 0 -1.036253 0.000007 0.000242 0 -3.191328 -0.67948 -0.000288 0 -3.191335 0.67947 -0.000047 0 -4.01807 -1.382491 -0.000451 0 -4.018085 1.382472 -0.000031 0 -1.869958 -1.077384 0.000059 0 -1.503241 -2.021157 0.000261 0 -1.869969 1.077388 -0.000015 0 -1.503266 2.021166 0.000121 0 2.444786 -1.262514 -0.000092 0 2.444796 1.262511 -0.000125 0 3.279607 -0.000005 -0.000091 0 3.0126 -2.211375 -0.000462 0 3.012618 2.211367 -0.000525 0 0.488149 0.000007 0.00039 0 1.166219 -1.289031 0.000105 0 1.166228 1.289037 0.000066 0 3.963577 0.000004 0.872332 0 3.963841 -0.000019 -0.872293