Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 36 37 450 (5D, 7F) def2TZVPP 54 C1[X(C5H10BN4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 126.89129999999999 0 2 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,19,17/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,5.3/rA:20nBC3NC3C3NHHHHCCHHHHNHNH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s11;s11;s1s12;s17;s1s11;s19;/rC:-.6717,.0001,-.0001;.8389,.0001,-.0001;1.7013,1.104,-.1253;3.021,.6669,-.1051;3.021,-.667,.1052;1.7012,-1.104,.1252;1.411,1.9337,-.6242;3.8582,1.3479,-.2294;3.858,-1.3481,.2295;1.4108,-1.9334,.6246;-2.8956,.7242,.2562;-2.8956,-.7242,-.2561;-3.1606,-.7401,-1.3325;-3.6435,-1.3393,.2728;-3.6435,1.3393,-.2727;-3.1604,.74,1.3327;-1.5292,-1.1649,-.0254;-1.2593,-2.0295,-.4749;-1.5293,1.165,.0252;-1.2587,2.0287,.4761; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=87_nbo.log chk=87_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 14 12 12 14 1 1 1 1 12 12 1 1 1 1 14 1 14 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 3 0 2 0 0 2 1 1 1 1 0 0 1 1 1 1 2 1 2 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 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) 0.10000e-02 0.10000e-05 F 510 A 450 A 680 510 502.2297785324 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 -0.0107869617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999999 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,19,17/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,5.3/rA:20nBC3NC3C3NHHHHCCHHHHNHNH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s11;s11;s1s12;s17;s1s11;s19;/rC:-.6717,.0001,-.0001;.8389,0,-.0001;1.7013,1.104,-.1253;3.021,.6669,-.1051;3.021,-.667,.1052;1.7012,-1.1041,.1252;1.411,1.9337,-.6242;3.8582,1.3479,-.2294;3.858,-1.3481,.2295;1.4108,-1.9334,.6246;-2.8956,.7242,.2562;-2.8956,-.7242,-.2561;-3.1606,-.7401,-1.3325;-3.6435,-1.3393,.2728;-3.6435,1.3393,-.2726;-3.1604,.74,1.3327;-1.5292,-1.1649,-.0254;-1.2593,-2.0295,-.4749;-1.5293,1.165,.0252;-1.2587,2.0287,.4761; 0.000000 1.510636 0.000000 2.620249 1.406492 0.000000 3.753955 2.284166 1.390384 0.000000 3.753963 2.284181 2.220617 1.350344 0.000000 2.620233 1.406508 2.222243 2.220637 1.390420 0.000000 2.909694 2.110902 1.010716 2.113370 3.144424 3.142235 0.000000 4.731726 3.314409 2.173102 1.086290 2.207389 3.284863 2.547050 0.000000 4.731732 3.314425 3.284841 2.207390 1.086287 2.173132 4.181692 2.734727 0.000000 2.909583 2.110806 3.142081 3.144317 2.113348 1.010727 4.063733 4.181596 2.547107 0.000000 2.352722 3.812625 4.628266 5.927873 6.079757 4.948698 4.559026 6.799817 7.064427 5.073782 0.000000 2.352757 3.812629 4.948803 6.079786 5.927816 4.628130 5.074117 7.064488 6.799712 4.558781 1.536319 0.000000 2.918507 4.280088 5.338204 6.457447 6.346968 5.088629 5.343291 7.405376 7.216003 5.113900 2.176798 1.108707 0.000000 3.271037 4.686142 5.890252 6.970163 6.700365 5.351863 6.088136 7.984228 7.501648 5.101211 2.194945 1.103408 1.780283 0.000000 3.270980 4.686157 5.352043 6.700490 6.970195 5.890185 5.101532 7.501830 7.984227 6.087860 1.103398 2.194965 2.383416 2.733616 0.000000 2.918384 4.279927 5.088599 6.346813 6.457192 5.337911 5.113903 7.215908 7.405087 5.342669 1.108716 2.176764 3.048643 2.383361 1.780352 0.000000 1.446769 2.639254 3.948962 4.905756 4.579202 3.234467 4.313351 5.948074 5.396390 3.107531 2.348390 1.454077 2.133178 2.142304 3.286744 2.851995 0.000000 2.165665 2.957548 4.325120 5.072337 4.529211 3.159286 4.781222 6.136422 5.210358 2.889245 3.285554 2.104541 2.452126 2.592261 4.132144 3.814712 1.011186 0.000000 1.446736 2.639317 3.234646 4.579330 4.905848 3.948991 3.107730 5.396545 5.948156 4.313186 1.454106 2.348418 2.852059 3.286789 2.142243 2.133218 2.330497 3.244724 0.000000 2.164834 2.956694 3.158837 4.528612 5.071473 4.324134 2.889172 5.209947 6.135505 4.779793 2.104620 3.285414 3.815087 4.131837 2.592952 2.451663 3.244055 4.168185 1.011181 0.000000 C5H10BN4(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 0 126.89129999999999 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,19,17/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,5.3/rA:20nBC3NC3C3NHHHHCCHHHHNHNH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s11;s11;s1s12;s17;s1s11;s19;/rC:.6717,-.0001,-.0001;-.8389,0,-.0001;-1.7013,-1.104,-.1253;-3.021,-.6669,-.1051;-3.021,.667,.1052;-1.7012,1.1041,.1252;-1.411,-1.9337,-.6242;-3.8582,-1.3479,-.2294;-3.858,1.3481,.2295;-1.4108,1.9334,.6246;2.8956,-.7242,.2562;2.8956,.7242,-.2561;3.1606,.7401,-1.3325;3.6435,1.3393,.2728;3.6435,-1.3393,-.2726;3.1604,-.74,1.3327;1.5292,1.1649,-.0254;1.2593,2.0295,-.4749;1.5293,-1.165,.0252;1.2587,-2.0287,.4761; 3.9793833 0.7525882 0.6448027 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= 507 507 507 507 507 MxSgAt= 20 MxSgA2= 20. 1 open 1 0 1 -440.306322898348 -440.379964951661 -0.073642053313 -440.438725947712 -0.058760996051 -440.456772693394 -0.018046745681 -440.457436276622 -0.000663583228 -440.457605765497 -0.000169488875 -440.457643093452 -0.000037327954 -440.457654288103 -0.000011194652 -440.457796470223 -0.000142182120 -440.457798738401 -0.000002268178 -440.457798783348 -0.000000044947 -440.457798813254 -0.000000029905 -440.457798821384 -0.000000008131 -440.457798823739 -0.000000002354 -440.457798824167 -0.000000000429 -440.457798824194 -0.000000000026 -440.457798824 16 0.7549 4.381158936301e+02 -2.030551843714e+03 6.497591596886e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572332754 LenY= 1572072144 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. 0.7549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B C N C C N H H H H C C H H H H N H N H 11 13 14 13 13 14 1 1 1 1 13 13 1 1 1 1 14 1 14 1 -0.01223 0.00667 0.02981 -0.00427 -0.00426 0.02986 0.00119 -0.00044 -0.00044 0.00121 -0.00165 -0.00166 0.00100 0.00049 0.00049 0.00100 0.00606 0.00004 0.00607 0.00005 -17.54853 7.49532 9.63181 -4.80014 -4.78641 9.64805 5.33976 -1.96902 -1.97731 5.41508 -1.85961 -1.86247 4.48219 2.19222 2.19105 4.47302 1.95688 0.17872 1.96179 0.20856 -6.26175 2.67452 3.43687 -1.71281 -1.70791 3.44267 1.90536 -0.70260 -0.70555 1.93223 -0.66356 -0.66457 1.59936 0.78224 0.78182 1.59608 0.69826 0.06377 0.70001 0.07442 -5.85356 2.50017 3.21283 -1.60116 -1.59657 3.21824 1.78115 -0.65680 -0.65956 1.80628 -0.62030 -0.62125 1.49510 0.73125 0.73086 1.49204 0.65274 0.05961 0.65438 0.06957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.024991 -0.303254 -0.265449 0.004613 0.004533 -0.265432 -0.021435 0.005038 0.005038 -0.021426 0.005392 0.005394 0.003049 0.003243 0.003242 0.003048 -0.051187 -0.002300 -0.051120 -0.002287 -0.056521 -0.282828 -0.145326 -0.010344 -0.010421 -0.145180 0.025386 -0.001607 -0.001610 0.025374 -0.001745 -0.001747 -0.001698 -0.001412 -0.001412 -0.001698 -0.043985 0.006699 -0.043866 0.006688 0.081513 0.586081 0.410775 0.005732 0.005887 0.410612 -0.003951 -0.003431 -0.003429 -0.003948 -0.003648 -0.003647 -0.001351 -0.001831 -0.001830 -0.001350 0.095173 -0.004398 0.094986 -0.004401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.000001 -0.000002 -0.000040 0.001268 -0.001269 0.000061 -0.010569 0.003799 -0.003808 0.010575 -0.000768 0.000770 0.000726 0.001198 -0.001198 -0.000726 0.010452 0.002288 -0.010457 -0.002289 0.000005 -0.000005 0.009045 0.006111 -0.006131 -0.009092 -0.002813 0.001410 -0.001413 0.002817 0.000884 -0.000883 -0.002025 0.000336 -0.000335 0.002025 0.020881 0.000002 -0.020856 0.000000 0.010440 -0.136311 -0.283950 -0.000967 -0.001012 -0.284089 0.012886 0.000798 0.000798 0.012901 0.000240 0.000240 -0.000406 -0.000080 -0.000080 -0.000407 0.052572 -0.003254 0.052607 -0.003264 0.0 0.9972 -0.075 1.0 -0.0 -0.0 0.0 0.075 0.9972 -0.0573 -0.025 0.0823 -9.812 -4.279 14.091 -3.501 -1.527 5.028 -3.273 -1.427 4.7 1 B 11 0.0051 0.9885 0.1514 1.0 -0.005 -8.0E-4 -0.0 -0.1514 0.9885 -0.3037 -0.3033 0.607 -40.755 -40.694 81.449 -14.542 -14.521 29.063 -13.594 -13.574 27.168 2 C 13 0.7486 -0.6082 -0.2642 0.663 0.6928 0.2837 0.0105 -0.3875 0.9218 -0.2686 -0.2616 0.5302 -10.36 -10.09 20.45 -3.697 -3.6 7.297 -3.456 -3.366 6.821 3 N 14 -0.1243 0.9867 0.1049 0.7275 0.1625 -0.6665 0.6747 0.0065 0.7381 -0.0106 -7.0E-4 0.0113 -1.423 -0.094 1.518 -0.508 -0.034 0.542 -0.475 -0.031 0.506 4 C 13 0.1251 0.9864 0.1065 0.7339 -0.1642 0.6591 -0.6676 0.0043 0.7445 -0.0107 -7.0E-4 0.0114 -1.435 -0.092 1.527 -0.512 -0.033 0.545 -0.479 -0.031 0.509 5 C 13 0.7478 0.6089 0.2647 -0.6638 0.6921 0.2835 -0.0106 -0.3877 0.9217 -0.2686 -0.2616 0.5302 -10.359 -10.09 20.449 -3.696 -3.6 7.297 -3.455 -3.366 6.821 6 N 14 0.9777 0.2099 0.0023 0.0694 -0.3336 0.9402 -0.1981 0.9191 0.3407 -0.0237 -0.0087 0.0324 -12.651 -4.658 17.309 -4.514 -1.662 6.176 -4.22 -1.554 5.774 7 H 1 0.0081 -0.3642 0.9313 -0.4378 0.836 0.3307 0.899 0.4104 0.1527 -0.0037 -0.0033 0.007 -1.99 -1.751 3.741 -0.71 -0.625 1.335 -0.664 -0.584 1.248 8 H 1 -0.01 -0.368 0.9298 0.4382 0.8342 0.3349 0.8988 -0.4108 -0.1529 -0.0037 -0.0033 0.007 -1.99 -1.755 3.745 -0.71 -0.626 1.336 -0.664 -0.586 1.249 9 H 1 0.9777 -0.2101 -0.0023 -0.0696 -0.3339 0.94 0.1982 0.9189 0.3411 -0.0237 -0.0087 0.0324 -12.647 -4.663 17.31 -4.513 -1.664 6.177 -4.219 -1.555 5.774 10 H 1 -0.1077 -0.1561 0.9819 0.0849 0.9826 0.1655 0.9906 -0.1012 0.0925 -0.0038 -0.0018 0.0056 -0.508 -0.238 0.745 -0.181 -0.085 0.266 -0.169 -0.079 0.249 11 C 13 0.1076 -0.1566 0.9818 -0.0851 0.9824 0.1661 0.9905 0.1014 -0.0924 -0.0038 -0.0018 0.0056 -0.507 -0.238 0.745 -0.181 -0.085 0.266 -0.169 -0.079 0.249 12 C 13 0.3085 0.2987 0.9031 -0.2384 0.9434 -0.2306 0.9209 0.1442 -0.3622 -0.0022 -0.0018 0.004 -1.161 -0.951 2.112 -0.414 -0.339 0.754 -0.387 -0.317 0.705 13 H 1 -0.1724 0.5112 0.842 -0.1673 0.8272 -0.5364 0.9707 0.2334 0.0571 -0.0019 -0.0016 0.0036 -1.04 -0.855 1.894 -0.371 -0.305 0.676 -0.347 -0.285 0.632 14 H 1 0.1724 0.5115 0.8418 0.1673 0.827 -0.5367 0.9707 -0.2334 -0.057 -0.0019 -0.0016 0.0036 -1.039 -0.855 1.894 -0.371 -0.305 0.676 -0.347 -0.285 0.632 15 H 1 -0.3082 0.3 0.9028 0.2389 0.943 -0.2317 0.9208 -0.1443 0.3623 -0.0022 -0.0018 0.004 -1.161 -0.951 2.112 -0.414 -0.339 0.754 -0.387 -0.317 0.705 16 H 1 -0.3543 0.9003 -0.2527 0.925 0.2979 -0.2358 0.137 0.3173 0.9384 -0.0629 -0.0531 0.116 -2.424 -2.05 4.474 -0.865 -0.731 1.596 -0.809 -0.684 1.492 17 N 14 -0.2145 0.291 0.9324 0.9541 -0.1419 0.2638 0.209 0.9462 -0.2472 -0.0054 -0.0026 0.0081 -2.889 -1.408 4.297 -1.031 -0.503 1.533 -0.964 -0.47 1.433 18 H 1 0.354 0.9003 -0.2534 0.9251 -0.2974 0.236 -0.1371 0.318 0.9381 -0.0628 -0.0531 0.1159 -2.421 -2.047 4.469 -0.864 -0.73 1.594 -0.808 -0.683 1.491 19 N 14 PT2252.300S 2024-09-25T10:50:45.000 -14.45830 -14.45829 -14.39283 -14.39282 -10.31002 -10.30921 -10.30069 -10.29738 -10.29717 -6.80813 -1.09838 -1.00570 -0.98098 -0.92395 -0.84326 -0.78909 -0.72753 -0.68892 -0.66921 -0.64781 -0.62387 -0.56719 -0.55292 -0.53868 -0.51261 -0.51139 -0.50254 -0.48855 -0.45060 -0.44990 -0.44468 -0.41990 -0.39688 -0.36874 -0.31492 -0.29190 -0.16711 0.09924 0.10480 0.12239 0.12948 0.14327 0.15500 0.16422 0.16965 0.17654 0.17901 0.19475 0.20296 0.20828 0.23415 0.23704 0.24115 0.24645 0.25641 0.26926 0.27901 0.28289 0.29485 0.30580 0.31033 0.33202 0.33334 0.35356 0.36426 0.38052 0.38826 0.39814 0.40956 0.43337 0.43345 0.43886 0.44323 0.45669 0.45671 0.47949 0.48317 0.48865 0.49029 0.49637 0.50591 0.51476 0.51721 0.51920 0.52713 0.53513 0.53708 0.55147 0.55664 0.55901 0.56770 0.57299 0.58117 0.61067 0.61754 0.61983 0.62976 0.65454 0.65609 0.66106 0.66919 0.70243 0.71570 0.72574 0.72681 0.73873 0.73953 0.75886 0.78152 0.78755 0.82129 0.82410 0.83971 0.86604 0.87431 0.89615 0.91915 0.93392 0.93981 0.95533 0.96623 0.98188 1.00295 1.01451 1.02551 1.03841 1.04761 1.05440 1.06816 1.09008 1.09032 1.09358 1.11123 1.12445 1.13489 1.13621 1.14832 1.15217 1.17030 1.18401 1.19692 1.20278 1.23480 1.24273 1.26155 1.26845 1.27188 1.27400 1.27594 1.30551 1.30752 1.34373 1.34600 1.36105 1.36248 1.37901 1.38916 1.40412 1.41226 1.42160 1.43252 1.43426 1.46851 1.49867 1.49978 1.51445 1.52221 1.54212 1.55634 1.57019 1.57291 1.58703 1.60010 1.61391 1.62400 1.63206 1.65274 1.67227 1.68896 1.69175 1.72056 1.72520 1.74541 1.75743 1.76032 1.80461 1.80848 1.81744 1.82100 1.84196 1.85709 1.87672 1.90296 1.91494 1.92993 1.94475 1.97023 1.97995 2.01449 2.02648 2.04500 2.05159 2.10726 2.13719 2.14523 2.16486 2.19412 2.20329 2.23919 2.25707 2.28354 2.28438 2.33678 2.34523 2.37540 2.38802 2.40120 2.41582 2.45885 2.46108 2.50070 2.52942 2.54926 2.56649 2.56693 2.58337 2.58694 2.61104 2.62995 2.64319 2.66546 2.68932 2.71169 2.71437 2.71593 2.74045 2.79100 2.79445 2.80621 2.82836 2.85221 2.86342 2.88030 2.90804 2.93752 2.95845 2.97615 2.98743 2.99574 2.99856 3.01522 3.01620 3.03675 3.05207 3.06293 3.10323 3.11025 3.11635 3.11889 3.14884 3.15566 3.16648 3.16875 3.18639 3.19038 3.21039 3.22252 3.24736 3.25820 3.26518 3.28022 3.29882 3.30196 3.31297 3.32635 3.35139 3.36368 3.37549 3.39600 3.40616 3.41948 3.43620 3.45790 3.46693 3.48181 3.48292 3.52506 3.53880 3.55067 3.55605 3.58944 3.59362 3.59730 3.60281 3.63701 3.64525 3.66231 3.67536 3.68218 3.69247 3.69500 3.72074 3.73569 3.74121 3.75688 3.76481 3.77324 3.80180 3.80623 3.83026 3.84853 3.85808 3.86111 3.87534 3.89996 3.92123 3.92904 3.93047 3.97666 3.98218 3.99924 4.00767 4.01542 4.02306 4.05078 4.05993 4.07006 4.08005 4.09844 4.12307 4.13400 4.13844 4.15745 4.16220 4.19831 4.21224 4.23529 4.24278 4.25527 4.27175 4.27487 4.28613 4.30072 4.32109 4.34171 4.35511 4.37310 4.40465 4.41607 4.42590 4.43830 4.44925 4.45316 4.45715 4.49025 4.52003 4.53698 4.54456 4.59873 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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)|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) GINC-BERON08 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-440.4577988 S2=0.754929 S2-1=0. S2A=0.750018 RMSD=7.001e-09 Dipole=0.4853819,-0.0003923,0.0009633 Quadrupole=1.7872727,3.8979397,-5.6852124,0.0046231,-0.0015711,-0.6022849 PG=C01[X(C5H10B1N4)] 0 -0.671748 0.000101 -0.000087 0 0.838888 0.000046 -0.000062 0 1.701303 1.104032 -0.125259 0 3.021023 0.666881 -0.105091 0 3.020967 -0.666992 0.105174 0 1.701177 -1.104054 0.125177 0 1.411043 1.933684 -0.624232 0 3.858167 1.347881 -0.229411 0 3.858045 -1.348072 0.229469 0 1.4108 -1.933394 0.624622 0 -2.895554 0.724202 0.256163 0 -2.895554 -0.724202 -0.25609 0 -3.16059 -0.740122 -1.332535 0 -3.643473 -1.33932 0.272829 0 -3.643534 1.33932 -0.272649 0 -3.160362 0.740041 1.332674 0 -1.52921 -1.164914 -0.025401 0 -1.259303 -2.029528 -0.474945 0 -1.529267 1.165034 0.025185 0 -1.258691 2.0287 0.476136