Gaussian 16 10-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 56 57 625 (5D, 7F) def2TZVPP 66 C1[X(C11H7BN5)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 212.96219999999994 0 2 AuxInfo=1/0/N:11,7,9,5,6,21,22,16,18,20,1,4,24,23,2,3,15/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2/rA:24nC3N2N2BC3C3C3HC3HC3HHHNC3HC3HC3C2C2N1N1/rB:;;s2s3;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s4s5s6;s1s2;s16;s1s3;s18;s1;s20;s20;s22;s21;/rC:1.8918,0,0;-.1644,1.263,.0001;-.1644,-1.263,-.0001;-.7799,0,0;-3.0001,1.1715,.0001;-3.0001,-1.1715,-.0001;-4.3843,1.2038,.0001;-2.3555,2.0541,.0001;-4.3843,-1.2038,-.0001;-2.3555,-2.0541,-.0001;-5.0883,0,0;-4.8995,2.1644,.0001;-4.8995,-2.1644,-.0001;-6.1802,0,0;-2.3378,0,0;1.1455,1.2202,.0001;1.7064,2.1676,.0002;1.1455,-1.2202,-.0001;1.7064,-2.1675,-.0001;3.3224,0,0;4.0655,1.211,-.0001;4.0655,-1.211,.0001;4.6548,-2.2123,.0001;4.6548,2.2123,-.0002; /usr/local/CompChem/Gaussian/g16/g16 Output=8_nbo.log chk=8_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 16 17 18 19 20 21 22 23 24 12 14 14 11 12 12 12 1 12 1 12 1 1 1 14 12 1 12 1 12 12 12 14 14 12.0000000 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 2 2 3 0 0 0 1 0 1 0 1 1 1 2 0 1 0 1 0 0 0 2 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 717 A 625 A 986 717 971.5104385755 24 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 -0.0137712481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.96219999999994 AuxInfo=1/0/N:11,7,9,5,6,21,22,16,18,20,1,4,24,23,2,3,15/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2/rA:24nC3N2N2BC3C3C3HC3HC3HHHNC3HC3HC3C2C2N1N1/rB:;;s2s3;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s4s5s6;s1s2;s16;s1s3;s18;s1;s20;s20;s22;s21;/rC:1.8918,0,0;-.1644,1.263,.0001;-.1644,-1.263,-.0001;-.7799,0,0;-3.0001,1.1715,0;-3.0001,-1.1715,-.0001;-4.3843,1.2038,.0001;-2.3555,2.0541,.0001;-4.3843,-1.2038,-.0001;-2.3555,-2.0541,-.0001;-5.0883,0,0;-4.8995,2.1644,.0001;-4.8995,-2.1644,-.0001;-6.1802,0,0;-2.3378,0,0;1.1455,1.2202,.0001;1.7064,2.1676,.0002;1.1455,-1.2202,-.0001;1.7064,-2.1676,-.0001;3.3224,0,0;4.0655,1.211,-.0001;4.0655,-1.211,.0001;4.6548,-2.2122,.0001;4.6548,2.2123,-.0002; 0.000000 2.413081 0.000000 2.413087 2.525996 0.000000 2.671688 1.405000 1.405006 0.000000 5.030181 2.837177 3.737370 2.510292 0.000000 5.030183 3.737367 2.837177 2.510293 2.342976 0.000000 6.390436 4.220281 4.887981 3.800053 1.384542 2.749162 0.000000 4.717906 2.329556 3.975413 2.588759 1.092884 3.289316 2.199706 0.000000 6.390437 4.887978 4.220280 3.800053 2.749162 1.384541 2.407595 3.837886 0.000000 4.717913 3.975412 2.329557 2.588764 3.289317 1.092884 3.837886 4.108112 2.199703 0.000000 6.980069 5.083306 5.083307 4.308381 2.394365 2.394364 1.394561 3.418655 1.394561 3.418653 0.000000 7.127844 4.820160 5.845368 4.653563 2.143279 3.838721 1.090044 2.546391 3.407352 4.926159 2.172587 0.000000 7.127845 5.845365 4.820157 4.653563 3.838721 2.143279 3.407353 4.926159 1.090045 2.546387 2.172587 4.328740 0.000000 8.071926 6.146914 6.146915 5.400238 3.388978 3.388978 2.162030 4.341307 2.162030 4.341305 1.091857 2.514858 2.514860 0.000000 4.229553 2.513718 2.513720 1.557865 1.345749 1.345749 2.374278 2.054132 2.374277 2.054134 2.750516 3.353657 3.353657 3.842373 0.000000 1.430300 1.310614 2.807516 2.279516 4.145902 4.786052 5.529805 3.598978 6.037733 4.793545 6.352117 6.118337 6.928049 7.426603 3.690838 0.000000 2.175468 2.077988 3.907497 3.298483 4.810726 5.770629 6.166422 4.063493 6.961462 5.858425 7.132041 6.605908 7.899594 8.178985 4.588418 1.100935 0.000000 1.430305 2.807507 1.310611 2.279512 4.786047 4.145899 6.037729 4.793538 5.529801 3.598978 6.352113 6.928045 6.118333 7.426599 3.690834 2.440390 3.433864 0.000000 2.175468 3.907490 2.077988 3.298484 5.770629 4.810729 6.961463 5.858420 6.166424 4.063499 7.132043 7.899595 6.605911 8.178987 4.588419 3.433862 4.335109 1.100937 0.000000 1.430633 3.708493 3.708492 4.102321 6.430114 6.430113 7.800115 6.038048 7.800113 6.038048 8.410702 8.502035 8.502032 9.502559 5.660186 2.495537 2.703672 2.495534 2.703659 0.000000 2.488299 4.230214 4.900277 4.994459 7.065707 7.456469 8.449764 6.476134 8.788044 7.203488 9.233558 9.015575 9.579396 10.316978 6.516792 2.919994 2.545670 3.799609 4.120688 1.420823 0.000000 2.488312 4.900285 4.230227 4.994470 7.456479 7.065719 8.788056 7.203495 8.449775 6.476148 9.233569 9.579408 9.015585 10.316989 6.516804 3.799617 4.120701 2.920009 2.545674 1.420822 2.422010 0.000000 3.539566 5.941564 4.911817 5.867749 8.369436 7.725347 9.663044 8.206482 9.095164 7.012137 9.991121 10.509061 9.554468 11.058519 7.334208 4.908858 5.279773 3.646835 2.948777 2.582513 3.473610 1.161799 0.000000 3.539544 4.911787 5.941548 5.867722 7.725315 8.369411 9.095133 7.012101 9.663017 8.206463 9.991092 9.554436 10.509036 11.058489 7.334180 3.646803 2.948748 4.908843 5.279758 2.582513 1.161799 3.473615 4.424509 0.000000 C11H7BN5(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 0 212.96219999999994 AuxInfo=1/0/N:11,7,9,5,6,21,22,16,18,20,1,4,24,23,2,3,15/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2/rA:24nC3N2N2BC3C3C3HC3HC3HHHNC3HC3HC3C2C2N1N1/rB:;;s2s3;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s4s5s6;s1s2;s16;s1s3;s18;s1;s20;s20;s22;s21;/rC:1.8918,0,0;-.1644,1.263,.0001;-.1644,-1.263,-.0001;-.7799,0,0;-3.0001,1.1715,0;-3.0001,-1.1715,-.0001;-4.3843,1.2038,.0001;-2.3555,2.0541,.0001;-4.3843,-1.2038,-.0001;-2.3555,-2.0541,-.0001;-5.0883,0,0;-4.8995,2.1644,.0001;-4.8995,-2.1644,-.0001;-6.1802,0,0;-2.3378,0,0;1.1455,1.2202,.0001;1.7064,2.1676,.0002;1.1455,-1.2202,-.0001;1.7064,-2.1676,-.0001;3.3224,0,0;4.0655,1.211,-.0001;4.0655,-1.211,.0001;4.6548,-2.2122,.0001;4.6548,2.2123,-.0002; 1.4530682 0.2118885 0.1849228 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= 704 704 704 704 704 MxSgAt= 24 MxSgA2= 24. 1 open 1 0 1 -721.784204750817 -721.883853351682 -0.099648600865 -721.945372271860 -0.061518920178 -721.989562752634 -0.044190480773 -721.993459423966 -0.003896671332 -721.993838475674 -0.000379051708 -721.993972200563 -0.000133724889 -721.994033531969 -0.000061331407 -721.994061769059 -0.000028237090 -721.994069554769 -0.000007785710 -721.994066278254 0.000003276514 -721.994061880782 0.000004397472 -721.994059289840 0.000002590942 -721.994087340573 -0.000028050733 -721.994122030142 -0.000034689569 -721.994122151649 -0.000000121508 -721.994122158300 -0.000000006651 -721.994122164135 -0.000000005834 -721.994122166678 -0.000000002543 -721.994122168780 -0.000000002102 -721.994122169320 -0.000000000540 -721.994122169454 -0.000000000133 -721.994122169477 -0.000000000023 -721.994122169 23 0.7751 7.182977777141e+02 -3.621685048539e+03 1.209896481328e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571820648 LenY= 1571305842 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. 0.7751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C N N B C C C H C H C H H H N C H C H C C C N N 13 14 14 11 13 13 13 1 13 1 13 1 1 1 14 13 1 13 1 13 13 13 14 14 -0.02281 -0.00815 -0.00815 0.00515 0.00176 0.00176 -0.00178 -0.00035 -0.00178 -0.00035 0.00169 0.00016 0.00016 -0.00036 -0.00855 0.00596 -0.00210 0.00596 -0.00210 0.03341 -0.03922 -0.03922 0.01304 0.01304 -25.64311 -2.63311 -2.63310 7.39144 1.97360 1.97360 -1.99792 -1.56184 -1.99792 -1.56184 1.89677 0.70021 0.70021 -1.59334 -2.76411 6.69481 -9.39000 6.69472 -9.38970 37.55756 -44.09495 -44.09515 4.21293 4.21287 -9.15010 -0.93956 -0.93955 2.63745 0.70423 0.70423 -0.71291 -0.55730 -0.71291 -0.55730 0.67682 0.24985 0.24985 -0.56854 -0.98630 2.38887 -3.35059 2.38884 -3.35048 13.40147 -15.73418 -15.73425 1.50328 1.50326 -8.55362 -0.87831 -0.87831 2.46552 0.65832 0.65832 -0.66644 -0.52097 -0.66643 -0.52097 0.63269 0.23357 0.23356 -0.53148 -0.92201 2.23315 -3.13217 2.23312 -3.13207 12.52785 -14.70849 -14.70856 1.40528 1.40526 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.005242 0.014369 0.014371 -0.040472 -0.011068 -0.011068 0.007344 0.000758 0.007344 0.000758 -0.011937 0.001034 0.001034 0.002191 0.015290 -0.077361 -0.004778 -0.077358 -0.004778 -0.321120 0.021619 0.021620 -0.196108 -0.196104 -0.003743 0.010929 0.010931 -0.045249 -0.013599 -0.013599 0.005607 0.000731 0.005607 0.000731 -0.014082 -0.000379 -0.000379 -0.002012 0.017361 -0.072667 0.008619 -0.072664 0.008619 -0.319940 0.069965 0.069965 -0.227956 -0.227955 -0.001500 -0.025297 -0.025302 0.085720 0.024666 0.024666 -0.012950 -0.001490 -0.012950 -0.001490 0.026019 -0.000656 -0.000656 -0.000180 -0.032651 0.150027 -0.003841 0.150022 -0.003841 0.641059 -0.091584 -0.091585 0.424064 0.424059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.000000 -0.002510 0.002510 0.000000 -0.000490 0.000490 0.000077 -0.000398 -0.000077 0.000398 0.000000 0.000177 -0.000177 0.000000 0.000000 -0.001551 0.005367 0.001551 -0.005367 0.000000 0.042932 -0.042933 0.028935 -0.028934 0.000001 0.000006 -0.000007 -0.000001 -0.000001 0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000007 0.000000 -0.000010 -0.000001 0.000009 -0.000001 -0.000000 0.000007 0.000001 0.000006 -0.000005 -0.000007 -0.000007 -0.000002 -0.000002 0.000001 0.000000 0.000001 0.000000 -0.000001 0.000000 0.000000 -0.000000 0.000002 -0.000027 0.000001 -0.000027 0.000001 0.000053 -0.000011 -0.000011 0.000058 0.000056 0.0 1.0 -0.0026 -2.0E-4 0.0026 1.0 1.0 -0.0 2.0E-4 -0.0037 -0.0015 0.0052 -0.502 -0.201 0.703 -0.179 -0.072 0.251 -0.168 -0.067 0.235 1 C 13 -1.0E-4 1.0E-4 1.0 0.4662 0.8847 -0.0 0.8847 -0.4662 2.0E-4 -0.0253 0.0096 0.0157 -0.976 0.37 0.605 -0.348 0.132 0.216 -0.325 0.124 0.202 2 N 14 2.0E-4 2.0E-4 1.0 -0.4662 0.8847 -1.0E-4 0.8847 0.4662 -2.0E-4 -0.0253 0.0096 0.0157 -0.976 0.371 0.605 -0.348 0.132 0.216 -0.326 0.124 0.202 3 N 14 -0.0 1.0 1.0E-4 1.0 0.0 0.0 -0.0 -1.0E-4 1.0 -0.0452 -0.0405 0.0857 -7.747 -6.929 14.677 -2.764 -2.473 5.237 -2.584 -2.311 4.896 4 B 11 0.1838 0.983 1.0E-4 0.983 -0.1838 0.0 -0.0 -1.0E-4 1.0 -0.0137 -0.011 0.0247 -1.837 -1.473 3.31 -0.656 -0.526 1.181 -0.613 -0.491 1.104 5 C 13 -0.1838 0.983 1.0E-4 0.983 0.1838 -0.0 0.0 -1.0E-4 1.0 -0.0137 -0.011 0.0247 -1.837 -1.473 3.31 -0.656 -0.526 1.181 -0.613 -0.491 1.104 6 C 13 -0.0 -0.0 1.0 -0.0444 0.999 0.0 0.999 0.0444 0.0 -0.013 0.0056 0.0073 -1.738 0.752 0.986 -0.62 0.268 0.352 -0.58 0.251 0.329 7 C 13 -0.0 -1.0E-4 1.0 0.6951 0.7189 1.0E-4 0.7189 -0.6951 -0.0 -0.0015 3.0E-4 0.0011 -0.795 0.185 0.61 -0.284 0.066 0.218 -0.265 0.062 0.203 8 H 1 0.0 -0.0 1.0 0.0444 0.999 0.0 0.999 -0.0444 -0.0 -0.013 0.0056 0.0073 -1.738 0.752 0.986 -0.62 0.268 0.352 -0.58 0.251 0.329 9 C 13 0.0 -1.0E-4 1.0 -0.6951 0.7189 1.0E-4 0.7189 0.6951 0.0 -0.0015 3.0E-4 0.0011 -0.795 0.185 0.61 -0.284 0.066 0.218 -0.265 0.062 0.203 10 H 1 -0.0 1.0 0.0 1.0 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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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 BPR 2024-09-10T00:00:00.000 0 titulo 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-721.9941222 S2=0.775084 S2-1=0. S2A=0.750532 RMSD=8.398e-09 Dipole=-5.940299,-0.0000092,-0.000001 Quadrupole=4.4089286,-5.0348094,0.6258808,0.0000053,0.0001014,0.0009735 PG=C01 [X(C11H7B1N5)] 0 1.891774 0.000003 0.000009 0 -0.16439 1.262995 0.000093 0 -0.16439 -1.263001 -0.000086 0 -0.779914 0. -0.000008 0 -3.000091 1.171487 0.000047 0 -3.000091 -1.171489 -0.000054 0 -4.384256 1.203796 0.00005 0 -2.355521 2.054054 0.000083 0 -4.384255 -1.203799 -0.000054 0 -2.355523 -2.054058 -0.000093 0 -5.088295 -0.000002 -0.000001 0 -4.899521 2.164368 0.000092 0 -4.899519 -2.164372 -0.000096 0 -6.180152 -0.000002 0. 0 -2.337779 -0.000001 -0.000004 0 1.145525 1.220196 0.000101 0 1.706386 2.167557 0.000167 0 1.145522 -1.220194 -0.000066 0 1.706391 -2.167552 -0.000147 0 3.322407 -0.000004 -0.000001 0 4.065505 1.211005 -0.00008 0 4.065517 -1.211005 0.00007 0 4.654829 -2.212248 0.000142 0 4.654795 2.212261 -0.000158