Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 41 42 456 (5D, 7F) def2TZVPP 48 C1[X(C6H6BN4O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 154.9014 0 2 AuxInfo=1/0/N:10,11,1,5,6,8,3,9,12,2,4,7/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1/rA:18nC3N2BN2C3C3O1C3NC3C3NHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s3;s8;s9;s10;s8s11;s1;s5;s9;s10;s11;s12;/rC:-2.1162,1.2423,.0001;-.8128,1.2798,.0001;-.1858,.0001,.0001;-.8127,-1.2797,-.0001;-2.1161,-1.2423,-.0001;-2.8979,0,.0003;-4.1389,-.0001,-.0002;1.3876,.0001,0;2.1971,1.0679,0;3.5191,.6812,0;3.519,-.6814,-.0002;2.197,-1.0679,0;-2.7086,2.1723,.0001;-2.7084,-2.1723,-.0003;1.8103,2.0081,.0001;4.3423,1.3884,0;4.3421,-1.3886,-.0003;1.8099,-2.008,.0001; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=19_nbo.log chk=19_nbo.chk Mem=4000MB NProc=4 #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 titulo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 14 11 14 12 12 16 12 14 12 12 14 1 1 1 1 1 1 12.0000000 14.0030740 11.0093053 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 3 2 0 0 0 0 2 0 0 2 1 1 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 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) 0.10000e-02 0.10000e-05 F 522 A 456 A 714 522 614.5550912048 18 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 -0.0085009691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.9014 AuxInfo=1/0/N:10,11,1,5,6,8,3,9,12,2,4,7/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1/rA:18nC3N2BN2C3C3O1C3NC3C3NHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s3;s8;s9;s10;s8s11;s1;s5;s9;s10;s11;s12;/rC:-2.1162,1.2423,.0001;-.8128,1.2798,.0001;-.1858,.0001,.0001;-.8127,-1.2797,-.0001;-2.1161,-1.2423,-.0001;-2.8979,0,.0003;-4.1389,-.0001,-.0002;1.3876,.0001,0;2.1971,1.0679,0;3.5191,.6812,0;3.519,-.6814,-.0002;2.1969,-1.0679,0;-2.7086,2.1723,.0001;-2.7084,-2.1723,-.0003;1.8103,2.0081,.0001;4.3423,1.3884,0;4.342,-1.3887,-.0003;1.8099,-2.008,0; 0.000000 1.303877 0.000000 2.295547 1.425109 0.000000 2.838935 2.559540 1.425116 0.000000 2.484617 2.838943 2.295557 1.303877 0.000000 1.467806 2.446506 2.712088 2.446502 1.467806 0.000000 2.373805 3.563826 3.953119 3.563823 2.373804 1.241031 0.000000 3.717428 2.545487 1.573334 2.545408 3.717379 4.285422 5.526453 0.000000 4.316819 3.017409 2.611205 3.817119 4.892914 5.205702 6.425393 1.340006 0.000000 5.663147 4.373110 3.766975 4.755000 5.954423 6.453034 7.688251 2.237735 1.377378 0.000000 5.954480 4.755127 3.766935 4.372850 5.662914 6.452938 7.688143 2.237735 2.192576 1.362618 0.000000 4.892847 3.817132 2.611116 3.017126 4.316547 5.205519 6.425194 1.340006 2.135753 2.192572 1.377374 0.000000 1.102643 2.095319 3.329118 3.938349 3.465626 2.180553 2.600961 4.636478 5.028487 6.403711 6.850286 5.879025 0.000000 3.465626 3.938356 3.329127 2.095320 1.102641 2.180555 2.600963 4.636406 5.879049 6.850156 6.403389 5.028156 4.344631 0.000000 4.000443 2.722342 2.831302 4.205915 5.097182 5.118519 6.278977 2.052008 1.016646 2.163466 3.186365 3.100139 4.521867 6.155844 0.000000 6.460096 5.156250 4.736082 5.804526 6.973556 7.372053 8.594064 3.264602 2.168955 1.085187 2.227472 3.261189 7.094308 7.898762 2.606715 0.000000 6.973570 5.804629 4.736017 5.155929 6.459777 7.371884 8.593870 3.264602 3.261192 2.227471 1.085187 2.168953 7.898855 7.093871 4.236457 2.777007 0.000000 5.096920 4.205773 2.831104 2.721892 3.999963 5.118120 6.278545 2.051984 3.100130 3.186375 2.163489 1.016651 6.155613 4.521320 4.016035 4.236470 2.606754 0.000000 C6H6BN4O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.9014 AuxInfo=1/0/N:10,11,1,5,6,8,3,9,12,2,4,7/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1/rA:18nC3N2BN2C3C3O1C3NC3C3NHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s3;s8;s9;s10;s8s11;s1;s5;s9;s10;s11;s12;/rC:2.1162,1.2423,-.0001;.8128,1.2798,-.0001;.1858,.0001,-.0001;.8127,-1.2797,.0001;2.1161,-1.2423,.0001;2.8979,0,-.0003;4.1389,-.0001,.0002;-1.3876,.0001,0;-2.1971,1.0679,0;-3.5191,.6812,0;-3.519,-.6814,.0002;-2.1969,-1.0679,0;2.7086,2.1723,-.0001;2.7084,-2.1723,.0003;-1.8103,2.0081,-.0001;-4.3423,1.3884,0;-4.342,-1.3887,.0003;-1.8099,-2.008,0; 3.4260343 0.4975605 0.4344636 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= 517 517 517 517 517 MxSgAt= 18 MxSgA2= 18. 1 open 1 0 1 -551.187035448419 -551.273320473700 -0.086285025282 -551.341525262986 -0.068204789285 -551.364011763154 -0.022486500168 -551.365449275063 -0.001437511909 -551.365743238974 -0.000293963912 -551.365864813184 -0.000121574209 -551.365915498785 -0.000050685601 -551.366009143521 -0.000093644735 -551.366013139294 -0.000003995773 -551.366014123904 -0.000000984611 -551.366015281852 -0.000001157948 -551.366015729434 -0.000000447582 -551.366015904650 -0.000000175216 -551.366015915712 -0.000000011062 -551.366015919060 -0.000000003348 -551.366015919407 -0.000000000348 -551.366015919521 -0.000000000114 -551.366015919551 -0.000000000030 -551.366015919563 -0.000000000011 -551.366015920 20 0.7781 5.487047370402e+02 -2.515665133317e+03 8.010477901212e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 524288000 LenX= 523735042 LenY= 523462036 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. 0.7781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C N B N C C O C N C C N H H H H H H 13 14 11 14 13 13 17 13 14 13 13 14 1 1 1 1 1 1 0.00991 -0.01610 0.00957 -0.01610 0.00991 -0.02732 0.04332 -0.01654 0.00658 -0.00129 -0.00129 0.00658 -0.00353 -0.00353 -0.00078 -0.00021 -0.00021 -0.00078 11.14583 -5.20064 13.72358 -5.20070 11.14597 -30.70963 -26.25888 -18.59182 2.12706 -1.44772 -1.44850 2.12738 -15.77683 -15.77700 -3.50277 -0.93229 -0.93175 -3.50306 3.97711 -1.85572 4.89692 -1.85574 3.97716 -10.95796 -9.36982 -6.63403 0.75899 -0.51658 -0.51686 0.75910 -5.62956 -5.62963 -1.24988 -0.33266 -0.33247 -1.24998 3.71785 -1.73475 4.57770 -1.73477 3.71790 -10.24363 -8.75902 -6.20157 0.70951 -0.48291 -0.48317 0.70962 -5.26258 -5.26264 -1.16840 -0.31098 -0.31080 -1.16849 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.137625 0.054538 -0.077673 0.054537 -0.137626 0.029288 -0.765521 0.012919 -0.053568 -0.004414 -0.004410 -0.053574 -0.009890 -0.009892 -0.001626 0.001149 0.001149 -0.001625 -0.125129 0.044830 -0.089077 0.044827 -0.125131 -0.011588 -0.758719 0.007909 -0.057438 -0.006988 -0.006984 -0.057443 0.013761 0.013764 0.004400 -0.000267 -0.000266 0.004400 0.262754 -0.099369 0.166750 -0.099364 0.262757 -0.017699 1.524240 -0.020828 0.111006 0.011402 0.011393 0.111017 -0.003871 -0.003871 -0.002774 -0.000883 -0.000883 -0.002775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.000331 -0.004052 -0.000001 0.004051 -0.000330 -0.000002 0.000000 -0.000001 -0.001439 -0.000313 0.000313 0.001439 0.011954 -0.011952 0.001417 -0.001644 0.001643 -0.001418 0.000055 0.000032 0.000017 0.000031 0.000056 0.000017 -0.000857 0.000008 0.000005 0.000002 -0.000002 0.000015 0.000002 0.000004 0.000000 0.000000 -0.000000 0.000001 -0.000090 -0.000024 0.000013 0.000019 0.000157 -0.000007 0.000075 0.000003 -0.000003 0.000004 0.000005 0.000003 -0.000002 -0.000001 -0.000000 0.000000 -0.000000 -0.000001 0.9996 -0.0265 -1.0E-4 0.0265 0.9996 2.0E-4 1.0E-4 -2.0E-4 1.0 -0.1376 -0.1251 0.2628 -18.469 -16.79 35.259 -6.59 -5.991 12.581 -6.161 -5.601 11.761 1 C 13 -2.0E-4 2.0E-4 1.0 0.3408 0.9401 -1.0E-4 0.9401 -0.3408 2.0E-4 -0.0994 0.0434 0.056 -3.832 1.672 2.16 -1.368 0.597 0.771 -1.278 0.558 0.721 2 N 14 1.0E-4 1.0 -0.0 1.0 -1.0E-4 -1.0E-4 1.0E-4 0.0 1.0 -0.0891 -0.0777 0.1668 -15.251 -13.299 28.55 -5.442 -4.745 10.187 -5.087 -4.436 9.523 3 B 11 -2.0E-4 -1.0E-4 1.0 -0.3407 0.9402 1.0E-4 0.9402 0.3407 2.0E-4 -0.0994 0.0434 0.056 -3.832 1.672 2.16 -1.367 0.597 0.771 -1.278 0.558 0.72 4 N 14 0.9997 0.0264 -1.0E-4 -0.0264 0.9997 -4.0E-4 1.0E-4 4.0E-4 1.0 -0.1376 -0.1251 0.2628 -18.469 -16.79 35.26 -6.59 -5.991 12.581 -6.161 -5.601 11.761 5 C 13 -4.0E-4 0.0012 1.0 0.0 1.0 -0.0012 1.0 -0.0 4.0E-4 -0.0177 -0.0116 0.0293 -2.375 -1.555 3.93 -0.847 -0.555 1.402 -0.792 -0.519 1.311 6 C 13 1.0 -0.0 4.0E-4 0.0 1.0 -0.0 -4.0E-4 0.0 1.0 -0.7655 -0.7587 1.5242 55.393 54.9 -110.293 19.765 19.59 -39.355 18.477 18.313 -36.79 7 O 17 -2.0E-4 -1.0E-4 1.0 2.0E-4 1.0 1.0E-4 1.0 -2.0E-4 2.0E-4 -0.0208 0.0079 0.0129 -2.795 1.061 1.734 -0.997 0.379 0.619 -0.932 0.354 0.578 8 C 13 0.3143 0.9493 0.0 0.9493 -0.3143 -0.0 0.0 -0.0 1.0 -0.0579 -0.0531 0.111 -2.234 -2.048 4.281 -0.797 -0.731 1.528 -0.745 -0.683 1.428 9 N 14 0.1189 0.9929 -2.0E-4 0.9929 -0.1189 -1.0E-4 1.0E-4 2.0E-4 1.0 -0.007 -0.0044 0.0114 -0.943 -0.587 1.53 -0.336 -0.21 0.546 -0.314 -0.196 0.51 10 C 13 -0.1189 0.9929 -3.0E-4 0.9929 0.1189 1.0E-4 -1.0E-4 3.0E-4 1.0 -0.007 -0.0044 0.0114 -0.942 -0.587 1.529 -0.336 -0.209 0.546 -0.314 -0.196 0.51 11 C 13 -0.3144 0.9493 0.0 0.9493 0.3144 -1.0E-4 1.0E-4 0.0 1.0 -0.0579 -0.0531 0.111 -2.234 -2.048 4.282 -0.797 -0.731 1.528 -0.745 -0.683 1.428 12 N 14 0.9228 -0.3852 -2.0E-4 2.0E-4 -0.0 1.0 0.3852 0.9228 -1.0E-4 -0.0149 -0.0039 0.0188 -7.939 -2.066 10.005 -2.833 -0.737 3.57 -2.648 -0.689 3.337 13 H 1 0.9229 0.3851 -3.0E-4 2.0E-4 2.0E-4 1.0 -0.3851 0.9229 -1.0E-4 -0.0149 -0.0039 0.0188 -7.939 -2.066 10.005 -2.833 -0.737 3.57 -2.648 -0.689 3.337 14 H 1 -1.0E-4 1.0E-4 1.0 0.9759 -0.218 1.0E-4 0.218 0.9759 -0.0 -0.0028 -0.0019 0.0047 -1.48 -1.037 2.517 -0.528 -0.37 0.898 -0.494 -0.346 0.839 15 H 1 0.5497 0.8354 -4.0E-4 2.0E-4 3.0E-4 1.0 0.8354 -0.5497 0.0 -0.0013 -9.0E-4 0.0022 -0.719 -0.471 1.19 -0.257 -0.168 0.425 -0.24 -0.157 0.397 16 H 1 -0.5498 0.8353 -4.0E-4 -1.0E-4 4.0E-4 1.0 0.8353 0.5498 -1.0E-4 -0.0013 -9.0E-4 0.0022 -0.719 -0.471 1.19 -0.257 -0.168 0.425 -0.24 -0.157 0.397 17 H 1 PT3264.500S 2024-09-25T17:41:58.000 -19.20593 -14.54529 -14.54528 -14.39274 -14.39274 -10.38798 -10.37930 -10.37857 -10.32312 -10.31067 -10.31067 -6.83089 -1.19860 -1.10544 -1.06207 -1.00121 -0.95081 -0.91933 -0.80102 -0.77401 -0.77043 -0.71069 -0.70032 -0.64082 -0.63034 -0.60130 -0.58925 -0.57556 -0.56504 -0.54744 -0.50123 -0.49481 -0.47293 -0.45875 -0.44775 -0.42488 -0.38030 -0.37951 -0.36806 -0.35291 -0.27635 -0.24133 0.01433 0.04478 0.05492 0.08034 0.10966 0.11397 0.13666 0.13811 0.13893 0.16299 0.18465 0.18902 0.19144 0.19877 0.21869 0.22352 0.23349 0.24565 0.25526 0.27387 0.28080 0.29015 0.29488 0.31598 0.33280 0.33733 0.34272 0.34600 0.35371 0.36247 0.37644 0.38944 0.40378 0.40813 0.41442 0.42063 0.43032 0.43511 0.43631 0.44050 0.45078 0.45988 0.46603 0.47184 0.47267 0.48484 0.50041 0.50138 0.50614 0.52293 0.52806 0.52866 0.53794 0.54356 0.55909 0.57590 0.59947 0.61111 0.62379 0.62516 0.62886 0.63138 0.64256 0.64514 0.66026 0.68699 0.69889 0.70566 0.72061 0.72309 0.73238 0.73683 0.75415 0.76709 0.76728 0.78602 0.80954 0.81415 0.82152 0.83384 0.83995 0.84255 0.87373 0.88674 0.90984 0.91207 0.92488 0.94398 0.94793 0.96489 0.97858 0.99507 1.01075 1.01120 1.03010 1.03738 1.04473 1.05565 1.07331 1.08944 1.09960 1.11355 1.13477 1.14409 1.14790 1.17594 1.19189 1.20557 1.22098 1.23863 1.24445 1.24903 1.27360 1.30006 1.30324 1.31440 1.32422 1.33370 1.33594 1.35359 1.37325 1.38142 1.39908 1.40417 1.43661 1.44777 1.45613 1.50117 1.50873 1.51156 1.52518 1.53153 1.54161 1.54432 1.57024 1.59041 1.59085 1.59742 1.61508 1.62349 1.62809 1.65351 1.66551 1.66888 1.67894 1.69020 1.69100 1.70283 1.71323 1.72191 1.77012 1.77516 1.80184 1.81020 1.81213 1.81424 1.83745 1.84347 1.89201 1.89790 1.90964 1.93925 1.94509 1.95290 1.97990 2.03994 2.05001 2.05051 2.06130 2.09540 2.10108 2.12453 2.16218 2.16401 2.17581 2.17995 2.21199 2.25326 2.26789 2.27651 2.29753 2.30931 2.31960 2.36432 2.37110 2.37877 2.41596 2.44579 2.45115 2.45818 2.48260 2.50753 2.51033 2.53135 2.53822 2.60322 2.60725 2.60810 2.62266 2.65834 2.68962 2.69953 2.70842 2.73679 2.74860 2.75150 2.76777 2.79376 2.80122 2.81551 2.81758 2.83344 2.84594 2.91018 2.93175 2.95094 2.95831 2.97292 2.99686 3.00675 3.01471 3.02779 3.03715 3.03894 3.05930 3.06272 3.07274 3.08294 3.08561 3.11761 3.11961 3.12718 3.15850 3.17813 3.17823 3.19196 3.19997 3.20476 3.21569 3.21604 3.21895 3.22281 3.25360 3.27300 3.28442 3.29564 3.31888 3.32613 3.33314 3.35478 3.39058 3.40563 3.40859 3.41140 3.43410 3.43418 3.44794 3.45755 3.47251 3.48575 3.53387 3.54975 3.55060 3.57464 3.59411 3.60741 3.63337 3.64376 3.64984 3.67410 3.67564 3.67658 3.68239 3.68909 3.72118 3.74590 3.74622 3.78078 3.78996 3.81594 3.83161 3.83850 3.84754 3.88043 3.90161 3.90934 3.94128 3.94871 3.95832 3.96051 3.98919 3.99309 4.00135 4.02582 4.02956 4.07544 4.08608 4.10136 4.12718 4.16330 4.17821 4.18982 4.21151 4.21212 4.21978 4.28868 4.28942 4.29711 4.29813 4.33901 4.35334 4.37338 4.37730 4.37831 4.41775 4.42816 4.45810 4.51993 4.52480 4.53442 4.56691 4.58463 4.64502 4.69427 4.69883 4.72711 4.74175 4.75537 4.77455 4.77713 4.81420 4.81624 4.82885 4.84914 4.85159 4.88103 4.89261 4.93556 4.94431 4.95530 4.95710 4.97235 5.00367 5.01032 5.02553 5.06867 5.07505 5.08472 5.08933 5.13528 5.15374 5.16744 5.20458 5.21217 5.25553 5.26026 5.27768 5.29120 5.30790 5.36037 5.38747 5.39369 5.39642 5.41549 5.42711 5.44530 5.47441 5.51485 5.53159 5.56300 5.57839 5.59176 5.63269 5.65443 5.66921 5.69650 5.72477 5.74084 5.75601 5.75800 5.77258 5.80073 5.87032 5.91123 5.94907 6.01584 6.10272 6.21269 6.21929 6.25275 6.34035 6.48023 6.48918 6.56244 6.72533 6.77071 6.85291 6.92282 6.95589 7.02810 7.19069 7.25633 16.15320 22.96347 23.19532 23.22351 23.47817 23.56275 23.60934 32.41944 32.64762 32.99951 33.04553 44.08208 -19.19721 -14.54441 -14.54440 -14.39386 -14.39386 -10.38848 -10.37921 -10.37848 -10.32381 -10.30811 -10.30811 -6.82903 -1.19747 -1.08794 -1.06008 -0.99760 -0.95002 -0.91851 -0.79977 -0.76994 -0.76250 -0.70823 -0.69385 -0.63590 -0.62966 -0.59815 -0.58862 -0.57525 -0.56068 -0.54530 -0.49075 -0.47215 -0.47055 -0.45266 -0.44597 -0.39381 -0.37487 -0.36732 -0.36461 -0.34609 -0.27322 -0.03369 0.03784 0.04869 0.07687 0.08052 0.10981 0.11370 0.13680 0.13793 0.15380 0.16247 0.18670 0.18990 0.19769 0.19885 0.21905 0.22333 0.23347 0.24675 0.25593 0.27391 0.28996 0.29564 0.29571 0.31615 0.33768 0.33841 0.34240 0.34869 0.35770 0.36687 0.37630 0.39382 0.40509 0.41037 0.41572 0.42343 0.43131 0.43732 0.43742 0.44206 0.45282 0.46265 0.46728 0.47171 0.47454 0.48678 0.50105 0.50304 0.50713 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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)|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) GINC-BERON209 GRUFOR 2024-09-25T00:00:00.000 0 titulo 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-551.3660159 S2=0.778083 S2-1=0. S2A=0.750496 RMSD=3.545e-09 Dipole=4.5403588,0.0000008,0.0002382 Quadrupole=-1.3122265,3.8364387,-2.5242122,0.000256,-0.001617,0.000198 PG=C01[X(C6H6B1N4O1)] 0 -2.116181 1.242309 0.000077 0 -0.812844 1.279833 0.000087 0 -0.185782 0.000095 0.000105 0 -0.81273 -1.279707 -0.00007 0 -2.116071 -1.242308 -0.00005 0 -2.89787 -0.000034 0.000257 0 -4.138901 -0.00009 -0.000164 0 1.387552 0.000083 0.000018 0 2.197113 1.067897 0.000017 0 3.519102 0.681225 0.000007 0 3.518995 -0.681393 -0.000179 0 2.196949 -1.067856 0.000015 0 -2.708598 2.172289 0.000055 0 -2.708401 -2.172342 -0.000257 0 1.810286 2.008075 0.000076 0 4.342264 1.388356 0.000035 0 4.342048 -1.388651 -0.000284 0 1.80993 -2.00796 0.000045