Gaussian 16 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 27 28 399 (5D, 7F) def2TZVPP 54 C1[X(C5H13BN)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 84.87119999999999 0 2 AuxInfo=1/0/N:12,16,6,2,5,1,20/E:(1,2)/CRV:7.4/rA:20nBCHHCCHHHHHCHHHCHHHN4/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;s1;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;/rC:.3064,1.3637,-.1683;1.8043,.7682,-.1004;2.3727,.9732,-1.0253;2.4167,1.1811,.7198;.2301,-1.0621,-.4761;1.6187,-.7537,.0707;2.3706,-1.3651,-.4525;1.6755,-1.0447,1.1325;.2432,-1.0302,-1.5751;-.1891,-2.0324,-.1608;-.1391,2.3013,.4674;-1.8596,.1597,-.8753;-2.4668,-.7589,-.8094;-2.4541,1.019,-.5406;-1.5462,.3387,-1.9106;-1.0736,-.1454,1.3794;-1.6541,.728,1.6992;-1.6842,-1.0583,1.4835;-.1859,-.2216,2.0172;-.6587,.0502,-.0276; /usr/local/CompChem/Gaussian/g16/g16 Output=1N_NBO.log chk=1N_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 11 12 1 1 12 12 1 1 1 1 1 12 1 1 1 12 1 1 1 14 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 3 0 1 1 0 0 1 1 1 1 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 447 A 399 A 578 447 323.5215473574 20 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 -0.0140110402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.87119999999999 AuxInfo=1/0/N:12,16,6,2,5,1,20/E:(1,2)/CRV:7.4/rA:20nBCHHCCHHHHHCHHHCHHHN4/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;s1;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;/rC:.3064,1.3637,-.1683;1.8043,.7682,-.1004;2.3727,.9732,-1.0253;2.4167,1.1811,.7198;.2301,-1.0621,-.4761;1.6187,-.7537,.0707;2.3706,-1.3651,-.4525;1.6755,-1.0447,1.1325;.2432,-1.0302,-1.5751;-.1891,-2.0324,-.1608;-.1391,2.3013,.4674;-1.8596,.1597,-.8753;-2.4668,-.7589,-.8094;-2.4541,1.019,-.5406;-1.5462,.3387,-1.9106;-1.0735,-.1454,1.3794;-1.6541,.728,1.6993;-1.6842,-1.0583,1.4835;-.1859,-.2216,2.0172;-.6587,.0502,-.0276; 0.000000 1.613361 0.000000 2.270818 1.104773 0.000000 2.296848 1.103782 1.757996 0.000000 2.446435 2.443233 3.005882 3.353150 0.000000 2.502569 1.542727 2.179936 2.191288 1.523968 0.000000 3.433320 2.235052 2.407448 2.803477 2.161967 1.101223 0.000000 3.060572 2.196205 3.035488 2.381984 2.162708 1.102419 1.760067 0.000000 2.777390 2.801078 2.975072 3.857561 1.099568 2.162679 2.428588 3.063165 0.000000 3.432003 3.438056 4.042744 4.229863 1.102935 2.226332 2.661208 2.474825 1.786479 0.000000 1.217279 2.539599 3.209544 2.801864 3.512705 3.546910 4.537275 3.864060 3.926491 4.379246 0.000000 2.576957 3.794011 4.312381 4.676963 2.453308 3.718574 4.516377 4.240152 2.515423 2.847155 3.057692 0.000000 3.550651 4.590982 5.144731 5.472734 2.734247 4.179259 4.888248 4.583852 2.829171 2.688950 4.051386 1.103184 0.000000 2.806722 4.288426 4.851331 5.033836 3.397057 4.483782 5.382292 4.910418 3.541925 3.819110 2.831914 1.097242 1.798207 0.000000 2.741929 3.832369 4.067505 4.830455 2.678653 3.890468 4.513322 4.642617 2.277848 3.244321 3.389223 1.096352 1.806909 1.778750 0.000000 2.564599 3.362530 4.348662 3.791624 2.445952 3.054696 4.087211 2.902956 3.353528 2.591348 2.773342 2.407246 2.666189 2.635979 3.358867 0.000000 2.781257 3.898811 4.868101 4.211361 3.389186 3.944480 5.020808 3.814438 4.172847 3.636690 2.507571 2.644557 3.027359 2.396199 3.632382 1.096422 0.000000 3.543593 4.244334 5.184566 4.734468 2.739400 3.605258 4.503652 3.378010 3.615364 2.426464 3.834955 2.660551 2.441239 3.000881 3.672965 1.103222 1.799559 0.000000 2.744450 3.070011 4.151024 3.228674 2.663814 2.707168 3.733945 2.219282 3.707111 2.832365 2.961255 3.363480 3.671602 3.636760 4.194240 1.095620 1.777140 1.797101 0.000000 1.636005 2.566581 3.322240 3.360911 1.492782 2.417192 3.370493 2.827261 2.091853 2.139022 2.362734 1.474000 2.129584 2.103608 2.101585 1.479842 2.105224 2.136277 2.116212 0.000000 C5H13BN(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 84.87119999999999 AuxInfo=1/0/N:12,16,6,2,5,1,20/E:(1,2)/CRV:7.4/rA:20nBCHHCCHHHHHCHHHCHHHN4/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;s1;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;/rC:.3064,1.3637,-.1683;1.8043,.7682,-.1004;2.3727,.9732,-1.0253;2.4167,1.1811,.7198;.2301,-1.0621,-.4761;1.6187,-.7537,.0707;2.3706,-1.3651,-.4525;1.6755,-1.0447,1.1325;.2432,-1.0302,-1.5751;-.1891,-2.0324,-.1608;-.1391,2.3013,.4674;-1.8596,.1597,-.8753;-2.4668,-.7589,-.8094;-2.4541,1.019,-.5406;-1.5462,.3387,-1.9106;-1.0735,-.1454,1.3794;-1.6541,.728,1.6993;-1.6842,-1.0583,1.4835;-.1859,-.2216,2.0172;-.6587,.0502,-.0276; 4.1178069 2.2086247 2.0892095 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= 446 446 446 446 446 MxSgAt= 20 MxSgA2= 20. 1 open 1 0 1 -277.766812865794 -277.839435320602 -0.072622454808 -277.894630765257 -0.055195444654 -277.917774782869 -0.023144017613 -277.918559002513 -0.000784219643 -277.918630734765 -0.000071732252 -277.918641347144 -0.000010612378 -277.918643949075 -0.000002601931 -277.918775939029 -0.000131989954 -277.918776795652 -0.000000856623 -277.918776822022 -0.000000026370 -277.918776829087 -0.000000007065 -277.918776830817 -0.000000001730 -277.918776831111 -0.000000000294 -277.918776831180 -0.000000000070 -277.918776831198 -0.000000000018 -277.918776831194 0.000000000004 -277.918776831 17 0.7531 2.761478704646e+02 -1.289937841325e+03 4.123636577115e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572454536 LenY= 1572254280 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. 0.7531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B C H H C C H H H H H C H H H C H H H N 11 13 1 1 13 13 1 1 1 1 1 13 1 1 1 13 1 1 1 14 0.11935 -0.00986 0.01574 0.01045 -0.00033 0.00357 -0.00004 -0.00016 0.00017 -0.00000 -0.00359 0.03674 0.00278 0.00016 0.00018 0.03485 0.00019 0.00453 0.00054 -0.00331 171.19266 -11.08710 70.37699 46.70949 -0.37588 4.00834 -0.18689 -0.73313 0.77815 -0.01174 -16.06746 41.30360 12.41228 0.72756 0.79666 39.17561 0.86552 20.23359 2.43608 -1.06821 61.08580 -3.95615 25.11226 16.66711 -0.13412 1.43027 -0.06669 -0.26160 0.27766 -0.00419 -5.73327 14.73815 4.42901 0.25961 0.28427 13.97883 0.30884 7.21985 0.86925 -0.38116 57.10372 -3.69826 23.47524 15.58061 -0.12538 1.33704 -0.06234 -0.24455 0.25956 -0.00392 -5.35953 13.77740 4.14029 0.24269 0.26574 13.06758 0.28871 6.74920 0.81259 -0.35632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.205861 0.003039 0.013758 0.007046 -0.009563 -0.002621 -0.000070 -0.001492 -0.006866 -0.003036 -0.028727 0.015130 0.001988 0.010904 0.003398 -0.000920 0.001965 -0.000875 -0.004071 0.001538 -0.192141 -0.009296 -0.007920 -0.003522 0.010323 0.008919 0.002858 0.002967 0.010522 0.005483 0.012003 -0.006515 0.000931 -0.005064 -0.003764 -0.008278 -0.003522 0.001450 -0.001270 -0.007117 0.398002 0.006258 -0.005837 -0.003524 -0.000760 -0.006298 -0.002788 -0.001475 -0.003656 -0.002447 0.016724 -0.008614 -0.002920 -0.005839 0.000365 0.009198 0.001557 -0.000575 0.005341 0.005580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.024366 -0.007001 -0.004558 -0.001488 0.000171 -0.003401 -0.003828 -0.003294 -0.000052 0.001032 -0.024146 0.012536 0.004771 0.001585 0.010293 0.007185 0.000985 0.003439 0.001975 0.000152 0.103733 0.008861 -0.006070 0.006180 0.002288 0.000792 -0.000060 0.001883 -0.000587 -0.000194 -0.004904 -0.004446 0.000366 -0.001978 0.006490 -0.015080 -0.007173 -0.001884 0.000544 -0.001960 -0.131429 -0.011087 0.000781 -0.000014 -0.000510 -0.003651 0.000019 -0.003724 0.004489 -0.000522 0.015690 -0.001489 0.000301 0.000186 0.003251 -0.011496 -0.000681 -0.002007 -0.006747 -0.007374 0.8798 0.4731 -0.0467 -0.447 0.8567 0.2576 0.1619 -0.2058 0.9651 -0.2245 -0.219 0.4434 -38.433 -37.488 75.921 -13.714 -13.377 27.091 -12.82 -12.505 25.325 1 B 11 0.1503 0.9035 0.4013 0.8143 0.117 -0.5685 0.5606 -0.4123 0.7182 -0.0154 -0.0042 0.0195 -2.065 -0.557 2.622 -0.737 -0.199 0.936 -0.689 -0.186 0.875 2 C 13 0.2582 0.9277 0.2697 0.1959 -0.3237 0.9257 0.946 -0.1862 -0.2653 -0.009 -0.0074 0.0164 -4.782 -3.945 8.727 -1.706 -1.408 3.114 -1.595 -1.316 2.911 3 H 1 -0.4248 -0.2081 0.881 0.002 0.973 0.2308 0.9053 -0.0998 0.4129 -0.0065 -0.0035 0.01 -3.468 -1.883 5.351 -1.238 -0.672 1.909 -1.157 -0.628 1.785 4 H 1 0.9712 -0.014 -0.238 0.2384 0.043 0.9702 0.0034 0.999 -0.0451 -0.0101 -2.0E-4 0.0103 -1.359 -0.03 1.388 -0.485 -0.011 0.495 -0.453 -0.01 0.463 5 C 13 -0.0046 0.2209 0.9753 0.9672 0.2489 -0.0518 -0.2542 0.943 -0.2148 -0.0071 -0.0035 0.0107 -0.957 -0.475 1.431 -0.341 -0.169 0.511 -0.319 -0.158 0.477 6 C 13 0.3009 0.2003 0.9324 0.7668 0.5304 -0.3615 -0.5669 0.8238 0.006 -0.0028 -0.0027 0.0055 -1.496 -1.435 2.931 -0.534 -0.512 1.046 -0.499 -0.479 0.978 7 H 1 -0.0245 0.4844 0.8745 0.9093 0.3743 -0.1818 -0.4154 0.7907 -0.4496 -0.0036 -0.0032 0.0068 -1.915 -1.721 3.636 -0.683 -0.614 1.297 -0.639 -0.574 1.213 8 H 1 0.9661 -0.0614 0.2509 -0.258 -0.2723 0.927 -0.0114 0.9603 0.2789 -0.007 -0.0048 0.0118 -3.743 -2.567 6.31 -1.336 -0.916 2.252 -1.249 -0.856 2.105 9 H 1 0.9776 -0.1055 0.182 -0.1732 0.087 0.981 0.1193 0.9906 -0.0668 -0.0032 -0.0025 0.0056 -1.699 -1.312 3.01 -0.606 -0.468 1.074 -0.567 -0.438 1.004 10 H 1 0.9016 0.4307 -0.0412 0.3025 -0.5595 0.7716 -0.3093 0.7081 0.6348 -0.04 0.0034 0.0366 -21.363 1.826 19.537 -7.623 0.652 6.971 -7.126 0.609 6.517 11 H 1 -0.4312 0.8879 -0.16 0.07 0.2098 0.9752 0.8995 0.4093 -0.1526 -0.0123 -0.0093 0.0216 -1.655 -1.242 2.897 -0.591 -0.443 1.034 -0.552 -0.414 0.966 12 C 13 -0.6681 0.7424 0.05 -0.0049 -0.0715 0.9974 0.7441 0.6661 0.0514 -0.0033 -0.0029 0.0063 -1.783 -1.57 3.353 -0.636 -0.56 1.196 -0.595 -0.524 1.118 13 H 1 0.1393 -0.3448 0.9283 -0.0488 0.9339 0.3542 0.9891 0.0946 -0.1132 -0.0062 -0.0051 0.0113 -3.311 -2.709 6.019 -1.181 -0.967 2.148 -1.104 -0.904 2.008 14 H 1 -0.6066 0.786 0.1194 -0.2991 -0.3648 0.8817 0.7366 0.4992 0.4564 -0.0112 -0.0032 0.0144 -5.984 -1.698 7.681 -2.135 -0.606 2.741 -1.996 -0.566 2.562 15 H 1 0.0768 0.8726 0.4823 0.8415 -0.3162 0.4381 -0.5348 -0.3722 0.7586 -0.014 -0.0115 0.0255 -1.879 -1.539 3.418 -0.67 -0.549 1.22 -0.627 -0.513 1.14 16 C 13 0.6992 -0.1082 0.7067 0.0089 0.9897 0.1428 0.7149 0.0936 -0.693 -0.0054 -0.0036 0.009 -2.901 -1.927 4.828 -1.035 -0.688 1.723 -0.968 -0.643 1.61 17 H 1 0.8369 -0.5119 0.1937 0.0787 0.4627 0.883 0.5416 0.7238 -0.4276 -0.0034 -0.0018 0.0052 -1.822 -0.958 2.779 -0.65 -0.342 0.992 -0.608 -0.319 0.927 18 H 1 -0.5776 0.7033 0.4144 0.8152 0.4699 0.3387 -0.0435 -0.5335 0.8447 -0.0069 -0.0027 0.0096 -3.664 -1.444 5.108 -1.307 -0.515 1.823 -1.222 -0.482 1.704 19 H 1 PT1278.300S Tue Jul 1 05:19:35 2025 -14.51224 -10.33008 -10.32826 -10.32768 -10.28193 -10.23638 -6.78864 -1.08138 -0.88708 -0.83438 -0.78498 -0.74440 -0.66817 -0.62608 -0.59901 -0.57628 -0.53942 -0.51508 -0.50605 -0.48744 -0.47622 -0.46354 -0.45473 -0.41784 -0.40600 -0.39683 -0.35605 -0.18051 0.09323 0.12442 0.13183 0.14099 0.14728 0.15707 0.16058 0.16432 0.17657 0.19544 0.20162 0.20670 0.20878 0.21435 0.22282 0.23038 0.23552 0.27260 0.27540 0.28184 0.29254 0.29789 0.31941 0.32858 0.33642 0.34105 0.36633 0.37325 0.38355 0.39609 0.40314 0.40960 0.41741 0.44206 0.45071 0.45451 0.47805 0.48818 0.49102 0.49493 0.50054 0.50444 0.50983 0.51278 0.51881 0.52544 0.53243 0.53530 0.54442 0.56033 0.57503 0.58180 0.59786 0.61790 0.63982 0.66459 0.67214 0.69489 0.70444 0.72575 0.75477 0.76245 0.78652 0.81063 0.83161 0.84028 0.86647 0.87990 0.89179 0.89661 0.91565 0.92919 0.93201 0.95658 0.97044 0.97593 0.98423 0.99531 1.00946 1.01693 1.04786 1.05051 1.06848 1.07238 1.07905 1.09468 1.11969 1.13213 1.15602 1.16921 1.17435 1.18145 1.18745 1.20336 1.21272 1.23360 1.24651 1.26052 1.26628 1.27981 1.29188 1.31331 1.33207 1.33715 1.34643 1.35523 1.36880 1.38055 1.39608 1.39896 1.42174 1.43515 1.45544 1.47805 1.48701 1.49650 1.51371 1.52056 1.52733 1.54670 1.55466 1.56930 1.58786 1.59679 1.60561 1.62711 1.64146 1.65887 1.66655 1.68449 1.71613 1.73118 1.75027 1.75382 1.77000 1.79116 1.80952 1.82327 1.84557 1.87065 1.91025 1.91251 1.96722 2.00851 2.02424 2.03909 2.05312 2.07325 2.11104 2.11480 2.12237 2.17182 2.21288 2.22551 2.27015 2.28657 2.31251 2.33386 2.35544 2.39637 2.42250 2.45779 2.46659 2.47241 2.49129 2.51669 2.52354 2.59307 2.61093 2.62129 2.64049 2.68735 2.70496 2.71837 2.72531 2.74787 2.76072 2.78933 2.80480 2.82305 2.83127 2.85142 2.85940 2.87380 2.88040 2.92470 2.92882 2.95283 2.95506 2.97422 2.99436 3.00143 3.03851 3.05104 3.07114 3.07863 3.09273 3.10821 3.13036 3.14751 3.15366 3.16046 3.19428 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5.27982 5.28728 5.29747 5.31597 5.33231 5.35213 5.36432 5.37618 5.38860 5.40142 5.44127 5.45925 5.48254 5.50560 5.52518 5.57030 5.58546 5.61976 5.62914 5.64977 5.65441 5.67658 5.70619 5.72365 5.74257 5.77067 5.77856 5.80021 5.81964 5.83484 5.86692 5.92490 6.03504 6.12237 6.16672 6.29097 15.28231 23.31096 23.50483 23.52282 23.79022 23.89316 32.96695 -14.51258 -10.32961 -10.32821 -10.32725 -10.28184 -10.23673 -6.78177 -1.08023 -0.88637 -0.83278 -0.78399 -0.74100 -0.66688 -0.62083 -0.59793 -0.57424 -0.53806 -0.51279 -0.50416 -0.47702 -0.47473 -0.46077 -0.45329 -0.41674 -0.40170 -0.39037 -0.34978 0.06398 0.09398 0.12441 0.13270 0.14108 0.14788 0.15784 0.16220 0.16522 0.17724 0.19833 0.20330 0.20750 0.20867 0.21505 0.22397 0.23272 0.24090 0.27302 0.27432 0.28251 0.29542 0.30205 0.32502 0.33171 0.34255 0.34292 0.36620 0.37768 0.38726 0.39647 0.40860 0.41091 0.41926 0.44572 0.45147 0.45505 0.47881 0.48894 0.49223 0.49706 0.50145 0.50512 0.51051 0.51301 0.51927 0.52562 0.53199 0.53680 0.54657 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4.66309 4.69922 4.71659 4.73717 4.75729 4.77114 4.78276 4.79095 4.79570 4.82646 4.86857 4.88342 4.91838 4.92278 4.93998 4.95826 5.00184 5.01596 5.03137 5.06454 5.07841 5.11153 5.13746 5.14287 5.15954 5.19009 5.22340 5.23155 5.25429 5.28040 5.28886 5.29795 5.31656 5.33338 5.35268 5.36461 5.37677 5.38905 5.40194 5.44184 5.46003 5.48319 5.50605 5.52565 5.57129 5.58632 5.62036 5.62968 5.65057 5.65483 5.67692 5.70675 5.72421 5.74308 5.77113 5.77904 5.80045 5.82008 5.83536 5.86741 5.92557 6.03577 6.12227 6.16709 6.29110 15.29616 23.31080 23.50483 23.52291 23.79076 23.89370 32.96655 2-A. -2.3800 -3.8118 0.7958 4.5637 -44.3080 -52.9992 -45.3928 -1.2536 0.0132 1.7023 3.2587 -5.4325 2.1738 -1.2536 0.0132 1.7023 -14.4942 -27.4542 4.2458 -3.8440 -3.1847 -0.4363 -3.5611 -7.6771 3.4946 0.7483 -578.6850 -330.8158 -227.4145 -10.0418 0.2573 -1.6285 9.1468 1.8963 7.1849 -141.0382 -129.7398 -96.8278 2.5993 -2.0975 -3.5100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 CECILIA 2025-07-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-277.9187768 S2=0.753092 S2-1=0. S2A=0.750007 RMSD=5.629e-09 Dipole=-0.9363558,-1.4996747,0.3130947 Quadrupole=2.4227322,-4.0389336,1.6162013,-0.9320057,0.0098419,1.2656138 PG=C01 [X(C5H13B1N1)] 0 0.306386 1.36369 -0.168336 0 1.804292 0.768206 -0.100428 0 2.37274 0.973247 -1.025279 0 2.416678 1.181113 0.719832 0 0.230061 -1.062107 -0.476112 0 1.618729 -0.753732 0.070682 0 2.370565 -1.365066 -0.452486 0 1.675539 -1.044707 1.132489 0 0.243227 -1.030221 -1.575139 0 -0.189058 -2.032355 -0.160797 0 -0.139081 2.301307 0.467432 0 -1.859554 0.159714 -0.875339 0 -2.466807 -0.758934 -0.809419 0 -2.454103 1.019023 -0.540615 0 -1.54621 0.33871 -1.910599 0 -1.073546 -0.145423 1.379415 0 -1.654068 0.727984 1.699253 0 -1.684157 -1.058341 1.483497 0 -0.185936 -0.22162 2.017166 0 -0.658736 0.050208 -0.027565