Gaussian 16 1-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 47 48 599 (5D, 7F) def2TZVPP 75 C1[X(C9H14BN2O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 162.9201 0 2 AuxInfo=1/0/N:3,5,2,1,14,15,16,19,4,9,27,12,26/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3/rA:27nC3C3C3C3C3HHHBHHNHCCCHHCHHHHHHON/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;s2;;;s14;s14;s14;s15;s15;s15;s16;s16;s19;s19;s16s19;s4s14s15;/rC:2.5712,1.1523,-.3151;2.5587,-1.1503,.2665;1.1897,-1.1616,.2419;.4416,-.0015,-.0708;1.2119,1.164,-.3565;3.1668,2.0362,-.5401;.6953,-2.1031,.4819;.7201,2.0951,-.6417;4.7327,.0108,.0442;5.3025,-1.0158,.3196;5.3061,1.044,-.1972;3.3117,.003,.0013;3.1421,-2.0377,.5075;-1.6698,-1.2324,-.1027;-1.6481,1.0724,.6017;-3.112,-1.0263,-.5482;-1.6646,-1.6763,.9165;-1.1868,-1.9478,-.7849;-3.088,1.1883,.1258;-1.6386,.8484,1.6895;-1.1426,2.0372,.4604;-3.6821,-1.9581,-.4276;-3.1212,-.7476,-1.6214;-3.6391,1.9054,.75;-3.0964,1.5554,-.9206;-3.7556,-.0421,.2153;-.9561,.0282,-.1428; /usr/local/CompChem/Gaussian/g16/g16 Output=50_NBO.log chk=50_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 25 26 27 12 12 12 12 12 1 1 1 11 1 1 14 1 12 12 12 1 1 12 1 1 1 1 1 1 16 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 14.0030740 0 0 0 0 0 1 1 1 3 1 1 2 1 0 0 0 1 1 0 1 1 1 1 1 1 0 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 -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 678 A 599 A 901 678 776.7352391049 27 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 -0.0180981957 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 0 162.9201 AuxInfo=1/0/N:3,5,2,1,14,15,16,19,4,9,27,12,26/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3/rA:27nC3C3C3C3C3HHHBHHNHCCCHHCHHHHHHON/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;s2;;;s14;s14;s14;s15;s15;s15;s16;s16;s19;s19;s16s19;s4s14s15;/rC:2.5712,1.1523,-.3151;2.5587,-1.1503,.2665;1.1897,-1.1616,.2419;.4416,-.0015,-.0708;1.2119,1.164,-.3565;3.1668,2.0362,-.5401;.6953,-2.1031,.4819;.7201,2.0951,-.6417;4.7327,.0108,.0442;5.3025,-1.0158,.3196;5.3061,1.044,-.1972;3.3117,.003,.0013;3.1421,-2.0377,.5075;-1.6698,-1.2324,-.1027;-1.6481,1.0724,.6017;-3.112,-1.0263,-.5482;-1.6646,-1.6763,.9165;-1.1868,-1.9478,-.7849;-3.088,1.1883,.1257;-1.6386,.8484,1.6895;-1.1426,2.0372,.4604;-3.6821,-1.9581,-.4276;-3.1212,-.7476,-1.6214;-3.6392,1.9054,.75;-3.0964,1.5554,-.9206;-3.7556,-.0421,.2153;-.9561,.0281,-.1428; 0.000000 2.374999 0.000000 2.751984 1.369269 0.000000 2.434381 2.432187 1.415394 0.000000 1.359962 2.749120 2.401450 1.425926 0.000000 1.089311 3.342795 3.840167 3.435011 2.148538 0.000000 3.840848 2.103901 1.090109 2.187817 3.412238 4.928156 0.000000 2.102846 3.838982 3.406995 2.190709 1.090986 2.449529 4.346022 0.000000 2.470680 2.474659 3.737203 4.292646 3.726412 2.625940 4.578289 4.573346 0.000000 3.544494 2.747604 4.116115 4.980884 4.684115 3.822905 4.736527 5.621353 1.205969 0.000000 2.739554 3.546567 4.690667 4.977153 4.099006 2.382941 5.623574 4.725820 1.206032 2.123615 0.000000 1.403332 1.402729 2.432589 2.871024 2.425872 2.108976 3.393011 3.392121 1.421642 2.258856 2.258404 0.000000 3.343518 1.089040 2.156429 3.431260 3.837044 4.206522 2.447864 4.926156 2.634557 2.397217 3.830934 2.109436 0.000000 4.870112 4.245339 2.881012 2.444185 3.756465 5.853870 2.587172 4.132104 6.523710 6.988388 7.338485 5.133465 4.916867 0.000000 4.318514 4.769655 3.629496 2.443845 3.017670 5.041475 3.948319 2.863694 6.492476 7.262947 6.999975 5.109194 5.712077 2.410060 0.000000 6.090960 5.730250 4.375733 3.729121 4.850816 6.985908 4.088535 4.943399 7.935106 8.459114 8.676028 6.528843 6.422764 1.523478 2.805336 0.000000 5.240244 4.305226 2.977702 2.866345 4.238167 6.264760 2.437178 4.726387 6.673248 7.023687 7.565074 5.331178 4.837588 1.111695 2.766728 2.159430 0.000000 4.894348 3.971173 2.705564 2.636270 3.952314 5.906509 2.274032 4.472391 6.290027 6.648275 7.173160 4.965974 4.518667 1.100252 3.355149 2.147436 1.787905 0.000000 5.676429 6.113367 4.881981 3.729883 4.326912 6.347040 5.027204 3.989103 7.909217 8.677256 8.401486 6.509701 7.026156 2.814753 1.520921 2.314999 3.295061 3.778712 0.000000 4.672560 4.861733 3.759615 2.854482 3.522895 5.428973 3.951738 3.542913 6.633336 7.316388 7.198997 5.298105 5.708036 2.746337 1.110609 3.270031 2.640565 3.761043 2.159073 0.000000 3.895733 4.888462 3.964806 2.635922 2.640765 4.424067 4.529894 2.165154 6.228839 7.132972 6.557764 4.918281 5.913194 3.359292 1.098344 3.779011 3.777661 4.175285 2.148741 1.780371 0.000000 6.985104 6.331008 4.981647 4.578290 5.805520 7.929402 4.473226 5.987842 8.654951 9.064705 9.479096 7.276246 6.888476 2.163734 3.792173 1.099032 2.440582 2.520747 3.249468 4.066297 4.816652 0.000000 6.141610 5.998895 4.714492 3.956552 4.902021 6.961168 4.563591 4.878155 8.064275 8.648517 8.732504 6.676712 6.739841 2.155911 3.228716 1.108771 3.070030 2.425253 2.607939 3.963258 4.000484 1.790290 0.000000 6.345874 6.927068 5.743049 4.578500 5.030610 6.928421 5.909928 4.579987 8.612514 9.416538 9.036384 7.245292 7.848117 3.801468 2.163386 3.249386 4.093388 4.818442 1.099023 2.449948 2.516737 4.039273 3.595934 0.000000 5.714104 6.380447 5.206178 3.957734 4.362708 6.293189 5.452395 3.864583 8.038133 8.870758 8.449063 6.657615 7.339591 3.236659 2.156050 2.608485 3.983660 3.992193 1.108957 3.072129 2.440659 3.595988 2.407426 1.791155 0.000000 6.460357 6.410969 5.070463 4.207120 5.143691 7.267035 4.912119 5.033293 8.490159 9.110827 9.135823 7.070683 7.186542 2.422461 2.415127 1.402077 2.744970 3.351203 1.402688 2.729128 3.348303 2.022336 2.067266 2.022966 2.068048 0.000000 3.706122 3.729592 2.483525 1.399865 2.456830 4.603115 2.767572 2.707568 5.691885 6.361855 6.344259 4.270318 4.635321 1.449083 1.457279 2.433967 2.128248 2.090437 2.441907 2.120376 2.105925 3.384899 2.734133 3.394141 2.741983 2.823173 0.000000 C9H14BN2O(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 0 162.9201 AuxInfo=1/0/N:3,5,2,1,14,15,16,19,4,9,27,12,26/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3/rA:27nC3C3C3C3C3HHHBHHNHCCCHHCHHHHHHON/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;s2;;;s14;s14;s14;s15;s15;s15;s16;s16;s19;s19;s16s19;s4s14s15;/rC:-2.5712,-1.1523,-.3151;-2.5587,1.1503,.2665;-1.1897,1.1616,.2419;-.4416,.0015,-.0708;-1.2119,-1.164,-.3565;-3.1668,-2.0362,-.5401;-.6953,2.1031,.4819;-.7201,-2.0951,-.6417;-4.7327,-.0108,.0442;-5.3025,1.0158,.3196;-5.3061,-1.044,-.1972;-3.3117,-.003,.0013;-3.1421,2.0377,.5075;1.6698,1.2324,-.1027;1.6481,-1.0724,.6017;3.112,1.0263,-.5482;1.6646,1.6763,.9165;1.1868,1.9478,-.7849;3.088,-1.1883,.1257;1.6386,-.8484,1.6895;1.1426,-2.0372,.4604;3.6821,1.9581,-.4276;3.1212,.7476,-1.6214;3.6392,-1.9054,.75;3.0964,-1.5554,-.9206;3.7556,.0421,.2153;.9561,-.0281,-.1428; 2.6434526 0.3929139 0.3534553 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= 672 672 672 672 672 MxSgAt= 27 MxSgA2= 27. 1 open 1 0 1 -560.714476089952 -560.824653055342 -0.110176965390 -560.903037079955 -0.078384024612 -560.949376081934 -0.046339001979 -560.950730120459 -0.001354038526 -560.951275849287 -0.000545728828 -560.951517669776 -0.000241820489 -560.951616071447 -0.000098401671 -560.951635753215 -0.000019681769 -560.951687905030 -0.000052151815 -560.951700217698 -0.000012312668 -560.951700239860 -0.000000022162 -560.951700622031 -0.000000382171 -560.951700669060 -0.000000047029 -560.951700689531 -0.000000020471 -560.951700698787 -0.000000009256 -560.951700700052 -0.000000001264 -560.951700700551 -0.000000000499 -560.951700700638 -0.000000000088 -560.951700701 19 0.7916 5.578786439413e+02 -2.857812123292e+03 9.622646377408e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571929978 LenY= 1571469616 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. 0.7916 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 C C C C C H H H B H H N H C C C H H C H H H H H H O N 13 13 13 13 13 1 1 1 11 1 1 14 1 13 13 13 1 1 13 1 1 1 1 1 1 17 14 0.01875 0.02458 -0.02960 0.02949 -0.02578 -0.00449 0.00215 0.00190 0.01215 -0.00409 -0.00414 -0.02696 -0.00575 -0.00270 0.02229 0.00293 0.00167 0.00013 -0.00116 0.00148 0.00048 0.00019 0.00005 -0.00008 -0.00001 -0.00031 0.02081 21.07636 27.62855 -33.27242 33.15794 -28.98580 -20.06573 9.61526 8.51366 17.42198 -18.26546 -18.52425 -8.71226 -25.71235 -3.03761 25.05790 3.29735 7.48557 0.59950 -1.30689 6.63729 2.16688 0.83680 0.21326 -0.37462 -0.06203 0.18808 6.72454 7.52057 9.85855 -11.87243 11.83158 -10.34285 -7.15995 3.43096 3.03789 6.21660 -6.51757 -6.60991 -3.10875 -9.17481 -1.08389 8.94128 1.17658 2.67104 0.21392 -0.46633 2.36835 0.77320 0.29859 0.07610 -0.13367 -0.02214 0.06711 2.39948 7.03032 9.21589 -11.09848 11.06030 -9.66862 -6.69321 3.20731 2.83985 5.81135 -6.09270 -6.17902 -2.90610 -8.57672 -1.01324 8.35841 1.09988 2.49692 0.19997 -0.43593 2.21396 0.72279 0.27913 0.07114 -0.12496 -0.02069 0.06274 2.24307 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 -0.169155 -0.220137 0.094435 -0.258845 0.084083 -0.008525 0.008464 0.007011 -0.069091 -0.001834 -0.002328 -0.029103 -0.011794 0.003161 0.003087 0.004606 0.000875 -0.000099 0.001255 0.001172 -0.001689 0.001189 0.001972 0.001244 0.001874 0.002910 -0.099908 -0.130407 -0.176168 0.065523 -0.219594 0.057274 0.010008 -0.001721 -0.000942 -0.065040 0.002887 0.003430 -0.020240 0.012043 0.001777 0.006429 -0.002283 0.001097 0.003351 -0.000284 -0.002650 0.005262 -0.000215 -0.001389 -0.000480 -0.000524 -0.001607 -0.092342 0.299561 0.396305 -0.159957 0.478439 -0.141357 -0.001482 -0.006743 -0.006068 0.134132 -0.001053 -0.001102 0.049344 -0.000249 -0.004938 -0.009516 -0.002322 -0.001972 -0.003252 -0.000971 0.001478 -0.003573 -0.000974 -0.000583 -0.000764 -0.001350 -0.001303 0.192250 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 0.002808 -0.011089 -0.008777 0.000426 0.009697 0.017485 -0.005471 0.005419 -0.001375 -0.012033 0.012435 -0.000302 -0.023024 0.004718 -0.015911 0.001643 0.003135 0.003969 -0.002779 -0.002354 -0.002982 0.001188 0.001048 -0.001205 -0.002026 0.000208 -0.009585 0.005234 0.023457 -0.005137 -0.002097 -0.005642 0.004588 -0.001898 0.001238 0.007365 -0.003035 0.003265 0.001092 -0.005450 0.001317 0.007773 -0.000225 0.001669 -0.000991 0.000466 0.003502 0.000199 -0.000157 -0.001875 0.000344 -0.000748 0.000396 -0.055407 -0.122010 -0.153698 0.062442 -0.183702 0.060252 0.003137 0.001283 0.001189 -0.054544 0.001599 0.000907 -0.025527 0.004497 0.001212 -0.010727 -0.000245 0.001645 -0.001476 0.000223 -0.002288 -0.001592 -0.000083 -0.000370 -0.000188 0.000396 0.000178 0.069970 0.9028 -0.4137 -0.1173 0.43 0.8739 0.2268 0.0087 -0.2552 0.9669 -0.1711 -0.1607 0.3318 -22.963 -21.563 44.526 -8.194 -7.694 15.888 -7.66 -7.193 14.852 1 C 13 0.8743 0.4779 0.0854 -0.4839 0.8438 0.2319 0.0388 -0.244 0.969 -0.2239 -0.212 0.4359 -30.046 -28.454 58.5 -10.721 -10.153 20.874 -10.022 -9.491 19.513 2 C 13 0.0103 -0.2498 0.9682 0.4756 0.853 0.215 0.8796 -0.4583 -0.1276 -0.1761 0.0764 0.0998 -23.634 10.248 13.386 -8.433 3.657 4.776 -7.883 3.418 4.465 3 C 13 0.0146 0.9707 0.2399 0.9999 -0.0148 -9.0E-4 -0.0027 -0.2399 0.9708 -0.265 -0.2589 0.5238 -35.559 -34.735 70.294 -12.688 -12.394 25.083 -11.861 -11.586 23.448 4 C 13 0.0332 -0.2702 0.9622 -0.4753 0.8426 0.253 0.8792 0.4658 0.1005 -0.1585 0.0699 0.0886 -21.265 9.379 11.886 -7.588 3.347 4.241 -7.093 3.129 3.965 5 C 13 0.8578 -0.4965 -0.133 0.0039 -0.2525 0.9676 0.514 0.8305 0.2146 -0.0194 -0.0023 0.0216 -10.328 -1.218 11.546 -3.685 -0.435 4.12 -3.445 -0.406 3.851 6 H 1 0.0581 -0.1758 0.9827 0.4143 0.8999 0.1364 0.9083 -0.3992 -0.1251 -0.0071 -0.004 0.0111 -3.78 -2.158 5.938 -1.349 -0.77 2.119 -1.261 -0.72 1.981 7 H 1 -0.0053 -0.2103 0.9776 -0.4642 0.8664 0.1839 0.8857 0.4529 0.1022 -0.0063 -0.0036 0.0099 -3.378 -1.918 5.295 -1.205 -0.684 1.89 -1.127 -0.64 1.766 8 H 1 -0.0509 0.9671 0.2492 0.9981 0.0579 -0.0206 0.0344 -0.2477 0.9682 -0.079 -0.0693 0.1483 -13.53 -11.869 25.399 -4.828 -4.235 9.063 -4.513 -3.959 8.472 9 B 11 0.7762 0.6178 0.1261 0.0378 -0.2452 0.9687 -0.6294 0.7471 0.2137 -0.0119 -0.0016 0.0135 -6.351 -0.841 7.193 -2.266 -0.3 2.566 -2.119 -0.281 2.399 10 H 1 0.7821 -0.598 -0.1754 0.0244 -0.2519 0.9674 0.6227 0.7609 0.1824 -0.0126 -0.0013 0.0138 -6.706 -0.67 7.376 -2.393 -0.239 2.632 -2.237 -0.223 2.46 11 H 1 0.9949 -0.0907 -0.0433 0.0997 0.946 0.3084 0.013 -0.3112 0.9503 -0.0291 -0.0286 0.0577 -1.123 -1.103 2.226 -0.401 -0.394 0.794 -0.375 -0.368 0.743 12 N 14 0.8568 0.5073 0.0927 0.0419 -0.2476 0.9679 -0.514 0.8254 0.2334 -0.026 -0.0016 0.0277 -13.882 -0.873 14.754 -4.953 -0.311 5.265 -4.63 -0.291 4.922 13 H 1 -0.0952 -0.1075 0.9896 -0.6563 0.7543 0.0188 0.7485 0.6477 0.1424 -0.0052 -0.0023 0.0075 -0.697 -0.308 1.006 -0.249 -0.11 0.359 -0.233 -0.103 0.335 14 C 13 0.0322 0.4679 0.8832 0.7866 0.5333 -0.3112 -0.6167 0.7047 -0.3508 -0.0149 -0.0108 0.0257 -2.002 -1.446 3.448 -0.714 -0.516 1.23 -0.668 -0.482 1.15 15 C 13 -0.1858 0.8887 0.4191 0.1261 -0.4015 0.9072 0.9745 0.2214 -0.0375 -0.0027 -0.0022 0.005 -0.368 -0.301 0.669 -0.131 -0.107 0.239 -0.123 -0.1 0.223 16 C 13 -0.2863 -0.1689 0.9431 -0.6951 0.7141 -0.0831 0.6594 0.6794 0.3219 -0.0028 -0.0021 0.0049 -1.48 -1.145 2.625 -0.528 -0.409 0.937 -0.494 -0.382 0.876 17 H 1 0.1185 0.1413 0.9828 0.8336 -0.5519 -0.0211 0.5395 0.8218 -0.1832 -0.0036 -0.0027 0.0063 -1.912 -1.441 3.354 -0.682 -0.514 1.197 -0.638 -0.481 1.119 18 H 1 0.5896 0.7563 -0.2836 0.1292 0.2583 0.9574 0.7973 -0.6011 0.0545 -0.0025 -8.0E-4 0.0034 -0.34 -0.114 0.454 -0.121 -0.041 0.162 -0.113 -0.038 0.151 19 C 13 0.2895 0.934 0.2092 -0.7019 0.0585 0.7099 0.6508 -0.3523 0.6726 -0.0039 -0.0022 0.0061 -2.077 -1.159 3.236 -0.741 -0.414 1.155 -0.693 -0.387 1.079 20 H 1 0.2356 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 NSF 2024-10-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-560.9517007 S2=0.791612 S2-1=0. S2A=0.751169 RMSD=9.232e-09 Dipole=-0.6683738,0.050236,-0.1027796 Quadrupole=-10.2521122,9.2288807,1.0232315,-0.2268161,1.1642551,-0.1651817 PG=C01 [X(C9H14B1N2O1)] 0 2.571198 1.152342 -0.315101 0 2.558658 -1.150309 0.266503 0 1.189657 -1.161642 0.241889 0 0.441594 -0.001488 -0.070817 0 1.211915 1.163958 -0.356485 0 3.166834 2.036189 -0.540113 0 0.695266 -2.103073 0.481936 0 0.720123 2.095098 -0.64174 0 4.73268 0.010797 0.044243 0 5.302453 -1.015796 0.319611 0 5.306066 1.043978 -0.197168 0 3.311709 0.00304 0.001269 0 3.142123 -2.037709 0.507536 0 -1.669804 -1.232351 -0.102656 0 -1.648112 1.072372 0.601738 0 -3.112019 -1.026302 -0.548241 0 -1.664581 -1.676342 0.916515 0 -1.186848 -1.947829 -0.784858 0 -3.087972 1.188282 0.125747 0 -1.63856 0.848418 1.689491 0 -1.142607 2.037181 0.460429 0 -3.682124 -1.958123 -0.427569 0 -3.121173 -0.747636 -1.621383 0 -3.639152 1.905442 0.750034 0 -3.096415 1.555416 -0.920641 0 -3.755591 -0.042085 0.215272 0 -0.956103 0.028148 -0.142831