Gaussian 16 11-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 15 15 42 43 363 (5D, 7F) def2TZVPP 39 C1[X(C4H7BBrN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 166.77120000000002 0 2 AuxInfo=1/0/N:8,3,1,2,13,7,4,12/CRV:2.3,3.3,4.3/rA:15nC3C3C3NHHBrCHHHNBHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;/rC:.8854,.5967,-.0139;-.1443,-.3509,.0072;.4127,-1.6154,.006;1.7766,-1.4498,-.0867;2.4636,-2.0918,.2883;-.0457,-2.5989,.0019;-1.9737,.0265,.0068;.8472,2.0775,-.0186;-.1946,2.4215,-.0466;1.3303,2.4964,.8801;1.3776,2.4895,-.893;2.0935,-.1032,-.0127;3.4274,.3741,.0414;4.3075,-.4519,.042;3.6063,1.5609,.095; /usr/local/CompChem/Gaussian/g16/g16 Output=55_nbo.log chk=55_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 titulo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 12 12 14 1 1 79 12 1 1 1 14 11 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 0 0 0 2 1 1 3 0 1 1 1 2 3 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 412 A 363 A 590 412 554.1841339028 15 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 -0.0083712179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.77120000000002 AuxInfo=1/0/N:8,3,1,2,13,7,4,12/CRV:2.3,3.3,4.3/rA:15nC3C3C3NHHBrCHHHNBHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;/rC:.8854,.5967,-.0139;-.1443,-.3509,.0072;.4127,-1.6154,.0061;1.7766,-1.4497,-.0867;2.4636,-2.0918,.2882;-.0457,-2.5989,.0019;-1.9737,.0265,.0068;.8472,2.0775,-.0186;-.1946,2.4215,-.0467;1.3303,2.4964,.8802;1.3776,2.4895,-.893;2.0935,-.1032,-.0127;3.4274,.3741,.0414;4.3074,-.4519,.0421;3.6063,1.5609,.095; 0.000000 1.399540 0.000000 2.262077 1.381710 0.000000 2.233223 2.214981 1.377047 0.000000 3.132061 3.148143 2.124317 1.012314 0.000000 3.328453 2.250116 1.085069 2.156158 2.575942 0.000000 2.915520 1.867935 2.896677 4.031492 4.925045 3.257277 0.000000 1.481354 2.623185 3.718452 3.648284 4.482198 4.760907 3.487850 0.000000 2.120694 2.773346 4.082592 4.344347 5.248578 5.022757 2.983961 1.097472 0.000000 2.146214 3.323186 4.302627 4.087305 4.763031 5.350346 4.216567 1.102950 1.785974 0.000000 2.144232 3.345799 4.311512 4.040643 4.854169 5.358889 4.255258 1.102552 1.786812 1.773810 0.000000 1.396151 2.251569 2.261007 1.385321 2.045038 3.287049 4.069336 2.511717 3.407389 2.852651 2.830075 0.000000 2.552316 3.644722 3.612152 2.463309 2.659045 4.571900 5.412420 3.092366 4.161540 3.099346 3.090270 1.417755 0.000000 3.579487 4.453026 4.064967 2.723494 2.479877 4.853938 6.299445 4.286562 5.341546 4.272985 4.255573 2.241895 1.206910 0.000000 2.888727 4.210671 4.505058 3.527695 3.832133 5.536155 5.787815 2.809337 3.899674 2.583032 2.608777 2.251504 1.201403 2.132031 0.000000 C4H7BBrN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.77120000000002 AuxInfo=1/0/N:8,3,1,2,13,7,4,12/CRV:2.3,3.3,4.3/rA:15nC3C3C3NHHBrCHHHNBHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;/rC:-.8854,.5967,.0139;.1443,-.3509,-.0072;-.4127,-1.6154,-.0061;-1.7766,-1.4497,.0867;-2.4636,-2.0918,-.2882;.0457,-2.5989,-.0019;1.9737,.0265,-.0068;-.8472,2.0775,.0186;.1946,2.4215,.0467;-1.3303,2.4964,-.8802;-1.3776,2.4895,.893;-2.0935,-.1032,.0127;-3.4274,.3741,-.0414;-4.3074,-.4519,-.0421;-3.6063,1.5609,-.095; 3.2804660 0.8395122 0.6716702 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= 410 410 410 410 410 MxSgAt= 15 MxSgA2= 15. 1 open 1 0 1 -2864.57808703354 -2864.88403327603 -0.305946242488 -2865.14455716258 -0.260523886556 -2865.15863055181 -0.014073389227 -2865.16910260572 -0.010472053913 -2865.16959385622 -0.000491250503 -2865.16984188677 -0.000248030548 -2865.16997046470 -0.000128577929 -2865.17000401081 -0.000033546105 -2865.17001922707 -0.000015216267 -2865.17002117551 -0.000001948432 -2865.17002160365 -0.000000428143 -2865.17002195516 -0.000000351516 -2865.17002221870 -0.000000263540 -2865.17002228439 -0.000000065685 -2865.17002229680 -0.000000012416 -2865.17002229895 -0.000000002141 -2865.17002229934 -0.000000000394 -2865.17002229937 -0.000000000031 -2865.17002230 19 0.7791 2.859960669125e+03 -7.935971097181e+03 1.656664643072e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572515622 LenY= 1572345437 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. 0.7791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C N H H Br C H H H N B H H 13 13 13 14 1 1 79 13 1 1 1 14 11 1 1 0.03121 -0.03499 0.02062 0.03571 0.00159 -0.00597 -0.00393 -0.01424 0.00033 0.00886 0.00815 -0.03781 0.01465 -0.00525 -0.00546 35.09156 -39.33860 23.18295 11.53647 7.10870 -26.66298 -4.41782 -16.00625 1.47853 39.58896 36.43885 -12.21533 21.00642 -23.46839 -24.42359 12.52154 -14.03699 8.27225 4.11650 2.53656 -9.51401 -1.57639 -5.71143 0.52758 14.12633 13.00229 -4.35874 7.49561 -8.37411 -8.71494 11.70528 -13.12194 7.73300 3.84815 2.37121 -8.89381 -1.47362 -5.33911 0.49318 13.20546 12.15469 -4.07460 7.00699 -7.82821 -8.14683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.264425 0.081723 -0.226973 -0.193154 0.005190 -0.020587 0.125195 -0.001810 -0.001606 -0.002660 -0.002624 0.048976 -0.093757 0.004705 -0.013646 -0.256279 0.088158 -0.223820 -0.191034 0.002898 0.019288 0.026266 0.006007 0.005102 0.006636 0.006829 0.048928 -0.097775 -0.004602 0.012952 0.520704 -0.169881 0.450793 0.384188 -0.008088 0.001299 -0.151461 -0.004197 -0.003496 -0.003976 -0.004206 -0.097904 0.191532 -0.000103 0.000694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0.000533 -0.001505 -0.005621 0.006318 0.019485 -0.023206 0.019623 0.001172 0.006015 0.000554 0.000247 -0.003158 -0.001006 0.015371 -0.008150 -0.005521 -0.002351 -0.003487 -0.077024 0.005203 -0.000089 -0.000284 -0.000106 0.000071 -0.000033 0.000195 0.005715 -0.010701 -0.000264 -0.000282 -0.010939 0.003592 0.002505 -0.067095 0.004078 0.001902 0.001929 -0.000117 0.000071 -0.003643 0.003768 -0.021910 0.010364 0.000893 -0.000884 0.9984 -0.0565 0.0062 0.0564 0.9983 0.0145 -0.007 -0.0141 0.9999 -0.2645 -0.2564 0.5209 -35.492 -34.407 69.899 -12.664 -12.277 24.942 -11.839 -11.477 23.316 1 C 13 0.0093 -0.0139 0.9999 0.9754 0.2204 -0.006 -0.2202 0.9753 0.0156 -0.17 0.0814 0.0886 -22.806 10.923 11.883 -8.138 3.898 4.24 -7.607 3.643 3.964 2 C 13 0.7973 0.6036 0.0019 -0.6036 0.7972 -0.0061 -0.0052 0.0038 1.0 -0.2312 -0.2196 0.4508 -31.03 -29.466 60.496 -11.072 -10.514 21.586 -10.35 -9.829 20.179 3 C 13 0.9038 0.3955 0.1634 -0.4081 0.9115 0.0511 -0.1287 -0.1129 0.9852 -0.2043 -0.1976 0.4019 -7.88 -7.622 15.502 -2.812 -2.72 5.531 -2.628 -2.542 5.171 4 N 14 -0.6945 0.7133 0.0945 -0.0763 -0.2037 0.9761 0.7155 0.6706 0.1959 -0.0155 -0.0093 0.0249 -8.287 -4.987 13.273 -2.957 -1.779 4.736 -2.764 -1.663 4.428 5 H 1 0.9083 0.4178 -0.0219 0.0455 -0.0466 0.9979 -0.4159 0.9073 0.0613 -0.0313 0.0012 0.0301 -16.679 0.644 16.035 -5.951 0.23 5.722 -5.563 0.215 5.349 6 H 1 0.0018 -0.0111 0.9999 -0.1877 0.9822 0.0112 0.9822 0.1877 3.0E-4 -0.1515 0.0225 0.1289 -20.319 3.023 17.296 -7.25 1.079 6.172 -6.778 1.008 5.769 7 Br 79 0.0409 0.0067 0.9991 0.9885 -0.1457 -0.0395 0.1453 0.9893 -0.0126 -0.0042 -0.002 0.0062 -0.564 -0.265 0.829 -0.201 -0.095 0.296 -0.188 -0.089 0.277 8 C 13 0.8622 -0.5063 -0.0151 0.009 -0.0146 0.9999 0.5064 0.8622 0.008 -0.0051 -0.0035 0.0086 -2.742 -1.866 4.608 -0.978 -0.666 1.644 -0.915 -0.622 1.537 9 H 1 -0.0543 0.2981 0.953 0.9972 -0.033 0.0672 0.0515 0.954 -0.2954 -0.0051 -0.0027 0.0078 -2.728 -1.43 4.158 -0.973 -0.51 1.484 -0.91 -0.477 1.387 10 H 1 -0.0414 -0.294 0.9549 0.9988 -0.0386 0.0314 0.0276 0.955 0.2953 -0.0054 -0.0026 0.008 -2.868 -1.402 4.269 -1.023 -0.5 1.523 -0.957 -0.468 1.424 11 H 1 -0.0346 0.1435 0.989 0.8217 0.5673 -0.0536 -0.5688 0.8109 -0.1376 -0.1013 0.0464 0.0549 -3.906 1.79 2.116 -1.394 0.639 0.755 -1.303 0.597 0.706 12 N 14 0.1506 0.9882 -0.0298 0.9879 -0.1492 0.0424 -0.0375 0.0358 0.9987 -0.0982 -0.0941 0.1923 -16.82 -16.105 32.926 -6.002 -5.747 11.749 -5.611 -5.372 10.983 13 B 11 -0.5946 0.8022 -0.0548 -0.0485 0.0322 0.9983 0.8026 0.5962 0.0198 -0.0161 -1.0E-4 0.0161 -8.567 -0.033 8.6 -3.057 -0.012 3.069 -2.858 -0.011 2.869 14 H 1 PT1046.900S 2024-09-11T17:00:51.000 -483.14026 -62.68853 -56.47982 -56.47606 -56.47602 -14.51762 -14.51210 -10.34580 -10.33635 -10.33602 -10.29432 -8.82967 -6.83600 -6.65166 -6.63949 -6.63945 -2.75555 -2.75186 -2.75181 -2.74201 -2.74201 -1.16611 -0.95907 -0.94747 -0.86970 -0.82610 -0.73104 -0.68597 -0.67438 -0.58748 -0.57477 -0.55655 -0.51057 -0.50382 -0.49994 -0.49149 -0.46528 -0.43235 -0.41709 -0.38929 -0.38132 -0.34027 -0.20643 0.05329 0.07620 0.10211 0.11138 0.12334 0.14609 0.15875 0.16519 0.16759 0.18963 0.19118 0.20544 0.22024 0.22954 0.23360 0.24429 0.25615 0.27054 0.27325 0.27753 0.29611 0.30150 0.33062 0.33891 0.34311 0.35190 0.37168 0.38024 0.38418 0.40052 0.40492 0.42215 0.42889 0.43813 0.44504 0.46161 0.47414 0.47954 0.49316 0.49767 0.50706 0.52962 0.53266 0.53515 0.54690 0.56038 0.57316 0.58957 0.59216 0.59826 0.61505 0.65347 0.65584 0.67129 0.68311 0.69222 0.70241 0.72327 0.73445 0.75183 0.75564 0.77859 0.78954 0.80250 0.82838 0.86052 0.88527 0.90204 0.91521 0.92535 0.94513 0.95722 0.96245 0.99583 1.00673 1.02306 1.02955 1.05064 1.06261 1.06888 1.09025 1.09955 1.11276 1.12602 1.14442 1.15448 1.17416 1.18308 1.20694 1.21195 1.21530 1.24887 1.26510 1.31200 1.31420 1.32714 1.35525 1.36018 1.37180 1.38524 1.41308 1.41710 1.42533 1.43324 1.45500 1.46546 1.46936 1.48226 1.50684 1.51972 1.52798 1.55223 1.56000 1.57801 1.59112 1.59806 1.60263 1.61368 1.62313 1.63082 1.64275 1.66680 1.67222 1.70077 1.71814 1.72271 1.73280 1.74762 1.76731 1.80647 1.81762 1.82763 1.85244 1.88707 1.91122 1.92969 1.94399 1.96278 1.98631 1.99737 2.00843 2.06127 2.08360 2.10997 2.12859 2.13925 2.16698 2.17709 2.18979 2.23232 2.25338 2.27998 2.29646 2.33211 2.34199 2.40359 2.41706 2.44040 2.46812 2.52107 2.53786 2.57081 2.59654 2.60217 2.62762 2.66626 2.70324 2.72969 2.74721 2.78917 2.79763 2.81047 2.85225 2.85398 2.88218 2.89189 2.91812 2.93196 2.96134 2.98554 3.01888 3.03719 3.05664 3.07421 3.08557 3.10279 3.12202 3.14052 3.15148 3.18195 3.21228 3.23925 3.24273 3.26599 3.29842 3.31242 3.33156 3.33681 3.35023 3.36210 3.39620 3.40681 3.43195 3.44523 3.47802 3.50234 3.52407 3.53372 3.54880 3.57515 3.58835 3.60450 3.61463 3.64810 3.65007 3.67172 3.67880 3.68286 3.71334 3.75350 3.78008 3.80221 3.80422 3.84012 3.87880 3.91571 3.92213 3.93808 3.97246 3.97740 3.98961 4.00187 4.02242 4.02396 4.04845 4.06890 4.08913 4.10811 4.11286 4.12841 4.16237 4.17849 4.19283 4.19592 4.22933 4.25110 4.25805 4.27088 4.27508 4.30449 4.31123 4.32928 4.37606 4.39905 4.41290 4.43889 4.47335 4.50512 4.51679 4.52097 4.54418 4.56710 4.57405 4.63300 4.66678 4.70147 4.72553 4.74912 4.76314 4.78036 4.80098 4.82105 4.84387 4.87073 4.88666 4.92916 4.97551 4.99086 5.00783 5.03474 5.06659 5.07982 5.10173 5.12926 5.19759 5.22536 5.23926 5.27259 5.32510 5.33991 5.34685 5.36879 5.42615 5.43836 5.44646 5.48628 5.52102 5.54567 5.61368 5.63386 5.68213 5.71246 5.76199 5.80618 5.93970 6.00704 6.03723 6.11271 6.21934 6.54686 6.65676 7.07685 7.90386 16.07454 22.78553 23.30950 23.40672 23.69692 32.65243 32.91453 -483.14027 -62.68854 -56.47981 -56.47609 -56.47607 -14.51902 -14.50905 -10.34804 -10.33148 -10.33091 -10.29475 -8.82969 -6.83378 -6.65162 -6.63956 -6.63950 -2.75554 -2.75187 -2.75184 -2.74207 -2.74207 -1.16228 -0.95175 -0.94575 -0.86562 -0.82329 -0.71927 -0.68394 -0.66969 -0.57959 -0.56528 -0.54923 -0.50792 -0.50065 -0.49383 -0.48854 -0.46357 -0.42972 -0.41461 -0.38157 -0.36404 -0.32494 0.01055 0.07286 0.07921 0.11074 0.12028 0.12368 0.14739 0.16019 0.16580 0.16872 0.19152 0.19510 0.20583 0.22163 0.23313 0.23507 0.24966 0.26382 0.27122 0.27751 0.28105 0.29772 0.30744 0.33052 0.33914 0.34268 0.35412 0.37676 0.38242 0.38675 0.40414 0.40948 0.42462 0.43133 0.44135 0.44821 0.46538 0.47699 0.48325 0.49677 0.49947 0.51393 0.53148 0.53437 0.53656 0.55159 0.56280 0.57411 0.58931 0.59330 0.59864 0.61818 0.65498 0.65624 0.67339 0.68595 0.69871 0.70338 0.72607 0.73748 0.75304 0.75675 0.78144 0.79271 0.80306 0.82976 0.86296 0.88716 0.90684 0.91668 0.92673 0.94979 0.95838 0.96713 0.99654 1.00868 1.02472 1.03295 1.05162 1.06330 1.07050 1.09381 1.10038 1.11636 1.12937 1.14603 1.15714 1.18011 1.18400 1.20837 1.21173 1.21936 1.25227 1.26757 1.31442 1.31653 1.33050 1.35819 1.36259 1.37435 1.38938 1.41429 1.41930 1.42570 1.43543 1.45691 1.47126 1.47448 1.49013 1.50905 1.52198 1.53044 1.55475 1.56319 1.58513 1.59546 1.60328 1.60722 1.61413 1.62429 1.63470 1.64383 1.66817 1.67828 1.70129 1.72080 1.72547 1.73457 1.75533 1.76970 1.81082 1.81924 1.83316 1.85676 1.89208 1.91725 1.93662 1.94958 1.96613 1.99456 2.00260 2.01264 2.06845 2.09247 2.12732 2.13839 2.14872 2.17519 2.18509 2.19738 2.23948 2.26107 2.28565 2.30324 2.33760 2.35107 2.40880 2.42451 2.44628 2.47565 2.52719 2.54425 2.57580 2.60113 2.60503 2.63067 2.67122 2.70832 2.73459 2.75245 2.79479 2.80040 2.81599 2.85607 2.85830 2.88418 2.89581 2.92173 2.93470 2.96990 2.98979 3.02311 3.03994 3.06161 3.08014 3.09176 3.10581 3.12410 3.14321 3.15761 3.18505 3.21800 3.24466 3.24936 3.27174 3.30349 3.31894 3.33625 3.34321 3.35715 3.36608 3.39828 3.40894 3.43480 3.44898 3.48103 3.50795 3.52716 3.53593 3.55054 3.58006 3.59058 3.60813 3.61832 3.65169 3.65375 3.67496 3.68068 3.68663 3.71567 3.75695 3.78436 3.80330 3.80592 3.84222 3.88109 3.91827 3.92424 3.94006 3.97403 3.97913 3.99174 4.00404 4.02416 4.02584 4.05055 4.07018 4.08937 4.11053 4.11547 4.13100 4.16360 4.17976 4.19447 4.19742 4.23122 4.25372 4.25987 4.27245 4.27657 4.30903 4.31400 4.33212 4.37742 4.40030 4.41785 4.44012 4.47406 4.50656 4.52093 4.52390 4.54705 4.57102 4.57716 4.63718 4.66808 4.70460 4.72822 4.75169 4.76601 4.78301 4.80301 4.82528 4.84662 4.87502 4.89144 4.93117 4.97895 4.99691 5.00992 5.03922 5.06914 5.08450 5.10204 5.13138 5.20050 5.22844 5.24133 5.27524 5.32743 5.34275 5.34899 5.37112 5.42885 5.44007 5.44996 5.48891 5.52474 5.54797 5.61601 5.63699 5.68448 5.71361 5.76298 5.80983 5.94121 6.01030 6.04015 6.11608 6.22164 6.54915 6.65967 7.07858 7.90372 16.08012 22.78465 23.31504 23.41381 23.69657 32.65457 32.91435 2-A. 0.1441 -1.4780 -0.4388 1.5485 -67.0591 -52.8436 -63.1758 4.5652 1.1853 1.3616 -6.0329 8.1825 -2.1496 4.5652 1.1853 1.3616 113.9182 -19.6467 0.0312 15.7413 -14.5216 -2.4781 25.6639 1.0307 -2.6664 -3.5457 -1542.5411 -453.3221 -80.3970 70.1850 3.1824 41.0265 6.7125 -1.0617 0.8981 -301.1381 -256.4082 -100.6230 9.1876 6.6705 3.0594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 BPR 2024-09-11T00:00:00.000 0 titulo 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-2865.1700223 S2=0.779054 S2-1=0. S2A=0.750481 RMSD=4.818e-09 Dipole=-0.0566867,-0.5815062,0.1726235 Quadrupole=-4.4853416,6.0835037,-1.5981621,-3.3941356,0.8812357,-1.0123447 PG=C01 [X(C4H7B1Br1N2)] 0 0.885443 0.596664 -0.013936 0 -0.144295 -0.350915 0.00719 0 0.412714 -1.615376 0.006054 0 1.776614 -1.449748 -0.086703 0 2.46359 -2.091819 0.288248 0 -0.045667 -2.598862 0.001869 0 -1.973706 0.026494 0.006775 0 0.847243 2.077518 -0.018584 0 -0.194566 2.421453 -0.046652 0 1.330268 2.496393 0.880154 0 1.377613 2.489473 -0.893011 0 2.093516 -0.103191 -0.012725 0 3.427432 0.374064 0.041365 0 4.307449 -0.451891 0.042052 0 3.606324 1.560861 0.095039