Gaussian 16 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 16 16 32 33 342 (5D, 7F) def2TZVPP 42 C1[X(BH11NSi3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 109.07419999999999 0 2 AuxInfo=1/0/N:14,1,2,6,10/E:(3,4,5)/CRV:2.4/rA:16nN4SiHHHSiHHHSiHHHBHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;/rC:.0706,0,.1459;.974,-1.5278,-.1619;1.4773,-1.5058,-1.5628;2.1077,-1.5812,.7964;.0359,-2.6595,.0327;.9747,1.5274,-.1619;1.4783,1.505,-1.5627;.0371,2.6594,.0325;2.1083,1.5802,.7966;-1.7493,.0004,-.376;-2.4842,-1.269,-.1168;-2.4842,1.2697,-.1161;-1.5355,.001,-1.8734;-.5902,.0002,1.5986;-.5386,-1.0639,2.1775;-.5364,1.0637,2.1782; /usr/local/CompChem/Gaussian/g16/g16 Output=NSiH3_BH2_nbo.log chk=NSiH3_BH2_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 14 28 1 1 1 28 1 1 1 28 1 1 1 11 1 1 14.0030740 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 2 0 1 1 1 0 1 1 1 0 1 1 1 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 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 381 A 342 A 496 381 369.5246568308 16 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 -0.0104733581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109.07419999999999 AuxInfo=1/0/N:14,1,2,6,10/E:(3,4,5)/CRV:2.4/rA:16nN4SiHHHSiHHHSiHHHBHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;/rC:.0706,0,.1459;.974,-1.5279,-.1619;1.4773,-1.5058,-1.5628;2.1077,-1.5811,.7964;.0359,-2.6595,.0327;.9747,1.5274,-.1619;1.4783,1.505,-1.5627;.0371,2.6594,.0325;2.1083,1.5802,.7966;-1.7493,.0004,-.3759;-2.4842,-1.269,-.1168;-2.4842,1.2697,-.1161;-1.5355,.001,-1.8734;-.5902,.0002,1.5986;-.5386,-1.0639,2.1775;-.5365,1.0637,2.1782; 0.000000 1.801401 0.000000 2.676913 1.488757 0.000000 2.659451 1.485449 2.443169 0.000000 2.662103 1.482731 2.440202 2.457318 0.000000 1.801409 3.055223 3.378624 3.444542 4.295243 0.000000 2.676946 3.378571 3.010753 3.935228 4.687094 1.488757 0.000000 2.662080 4.295214 4.687028 4.780520 5.318920 1.482736 2.440202 0.000000 2.659465 3.444658 3.935527 3.161378 4.780558 1.485447 2.443165 2.457328 0.000000 1.893271 3.130113 3.753432 4.330374 3.229411 3.130107 3.753557 3.229279 4.330334 0.000000 2.864723 3.468168 4.223830 4.692254 2.882168 4.448143 5.048449 4.670310 5.481239 1.489531 0.000000 2.865001 4.448328 5.048778 5.481407 4.670309 3.468843 4.224869 2.882794 4.692658 1.489540 2.538691 0.000000 2.580203 3.400566 3.382828 4.785790 3.630512 3.400057 3.382487 3.629488 4.785439 1.512677 2.366115 2.366051 0.000000 1.595905 2.807281 4.066568 3.228418 3.149225 2.807265 4.066582 3.149252 3.228312 2.289597 2.853194 2.852927 3.598400 0.000000 2.372822 2.824194 4.271923 3.029496 2.734251 3.804944 4.965513 4.335367 3.988046 3.019730 3.015243 3.806808 4.305568 1.212433 0.000000 2.372787 3.804424 4.965139 3.986988 4.335069 2.823932 4.271797 2.734784 3.028274 3.020785 3.808215 3.016615 4.306177 1.212433 2.127600 0.000000 BH11NSi3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109.07419999999999 AuxInfo=1/0/N:14,1,2,6,10/E:(3,4,5)/CRV:2.4/rA:16nN4SiHHHSiHHHSiHHHBHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;/rC:-.0706,0,.1459;-.974,1.5279,-.1619;-1.4773,1.5058,-1.5628;-2.1077,1.5812,.7964;-.0359,2.6595,.0327;-.9747,-1.5274,-.1619;-1.4783,-1.505,-1.5627;-.0371,-2.6594,.0325;-2.1083,-1.5802,.7966;1.7493,-.0004,-.3759;2.4842,1.269,-.1168;2.4842,-1.2697,-.1161;1.5355,-.001,-1.8734;.5902,-.0002,1.5986;.5386,1.0639,2.1775;.5364,-1.0637,2.1782; 2.3711920 2.2504403 1.5251594 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= 380 380 380 380 380 MxSgAt= 16 MxSgA2= 16. 1 open 1 0 1 -954.417324615678 -954.568715610108 -0.151390994430 -954.692324975227 -0.123609365120 -954.699734899589 -0.007409924361 -954.701796168502 -0.002061268913 -954.701875805802 -0.000079637300 -954.701896385553 -0.000020579751 -954.701898042049 -0.000001656497 -954.701899619334 -0.000001577285 -954.701899696261 -0.000000076927 -954.701899721181 -0.000000024920 -954.701899727344 -0.000000006162 -954.701899730486 -0.000000003142 -954.701899730859 -0.000000000373 -954.701899730915 -0.000000000056 -954.701899730909 0.000000000006 -954.701899731 16 0.7534 9.520433265477e+02 -3.005472139735e+03 7.292127299839e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572565286 LenY= 1572419684 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. 0.7534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N Si H H H Si H H H Si H H H B H H 14 29 1 1 1 29 1 1 1 29 1 1 1 11 1 1 0.10500 0.01413 0.00158 0.00012 0.00087 0.01405 0.00157 0.00086 0.00013 -0.02196 0.01412 0.01416 0.01728 0.05608 -0.00397 -0.00398 33.92569 -12.55899 7.04690 0.55779 3.86758 -12.48309 7.01281 3.85521 0.55874 19.51709 63.10989 63.30702 77.25584 80.43285 -17.73112 -17.77328 12.10553 -4.48136 2.51451 0.19903 1.38005 -4.45428 2.50234 1.37564 0.19937 6.96418 22.51918 22.58952 27.56680 28.70044 -6.32690 -6.34195 11.31639 -4.18923 2.35059 0.18606 1.29009 -4.16391 2.33922 1.28596 0.18638 6.51020 21.05119 21.11695 25.76977 26.82951 -5.91446 -5.92853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.189227 -0.017276 -0.000228 0.002766 -0.002062 -0.017235 -0.000225 -0.002058 0.002770 -0.063340 -0.002934 -0.002936 -0.003576 0.278786 -0.001760 -0.001769 -0.097736 0.033067 -0.000637 -0.000399 0.004604 0.032982 -0.000639 0.004601 -0.000402 -0.096816 0.002046 0.002040 -0.004445 -0.178878 0.013219 0.013198 -0.091490 -0.015791 0.000865 -0.002367 -0.002542 -0.015746 0.000864 -0.002542 -0.002367 0.160155 0.000888 0.000896 0.008021 -0.099908 -0.011459 -0.011429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.000197 0.002021 -0.001691 -0.004440 -0.002641 -0.002040 0.001690 0.002648 0.004437 -0.000027 0.006816 -0.006820 -0.000001 -0.000525 0.000586 -0.000552 -0.060485 0.000260 0.002515 0.000573 0.001002 0.000270 0.002517 0.001005 0.000572 -0.089743 -0.007717 -0.007721 -0.001113 -0.194403 -0.013167 -0.013216 0.000047 -0.011996 -0.002157 0.000243 -0.002937 0.011992 0.002157 0.002938 -0.000243 0.000107 -0.003939 0.003929 0.000002 0.000211 0.025336 -0.025324 0.202 -9.0E-4 0.9794 8.0E-4 1.0 8.0E-4 0.9794 -7.0E-4 -0.202 -0.104 -0.0977 0.2017 -4.01 -3.769 7.779 -1.431 -1.345 2.776 -1.338 -1.257 2.595 1 N 14 -0.4149 0.2199 0.8829 0.9092 0.0619 0.4118 0.0359 0.9735 -0.2257 -0.0189 -0.017 0.0359 2.005 1.806 -3.811 0.715 0.644 -1.36 0.669 0.602 -1.271 2 Si 29 -0.6852 0.2119 0.6969 0.4789 0.8519 0.2119 0.5488 -0.4789 0.6852 -0.0023 -0.0021 0.0044 -1.208 -1.133 2.341 -0.431 -0.404 0.835 -0.403 -0.378 0.781 3 H 1 0.5471 0.7543 -0.3629 0.1783 0.3185 0.931 0.8179 -0.574 0.0397 -0.0037 -0.0022 0.0059 -1.994 -1.16 3.153 -0.711 -0.414 1.125 -0.665 -0.387 1.052 4 H 1 -0.0782 0.3137 0.9463 0.9473 0.3192 -0.0275 -0.3107 0.8943 -0.3221 -0.0036 -0.003 0.0066 -1.92 -1.59 3.51 -0.685 -0.568 1.253 -0.64 -0.531 1.171 5 H 1 -0.4193 -0.2202 0.8808 0.9071 -0.0629 0.4161 -0.0363 0.9734 0.2261 -0.0189 -0.017 0.0358 2.002 1.8 -3.802 0.714 0.642 -1.357 0.668 0.601 -1.268 6 Si 29 -0.6808 -0.2192 0.6989 -0.4847 0.8502 -0.2055 0.5492 0.4786 0.6851 -0.0023 -0.0021 0.0044 -1.208 -1.133 2.341 -0.431 -0.404 0.835 -0.403 -0.378 0.781 7 H 1 -0.0778 -0.3139 0.9463 0.9471 -0.3198 -0.0283 0.3115 0.894 0.3222 -0.0036 -0.003 0.0066 -1.921 -1.591 3.512 -0.685 -0.568 1.253 -0.641 -0.531 1.171 8 H 1 -0.5467 0.7546 0.363 0.1783 -0.3187 0.931 0.8181 0.5737 0.0397 -0.0037 -0.0022 0.0059 -1.992 -1.16 3.153 -0.711 -0.414 1.125 -0.665 -0.387 1.052 9 H 1 -0.0048 1.0 -0.0021 0.9433 0.0053 0.3319 -0.3319 4.0E-4 0.9433 -0.0968 -0.0949 0.1917 10.271 10.069 -20.339 3.665 3.593 -7.258 3.426 3.359 -6.785 10 Si 29 0.8238 -0.3127 0.4729 -0.0986 0.7423 0.6627 0.5583 0.5926 -0.5807 -0.01 -0.0024 0.0123 -5.309 -1.268 6.577 -1.895 -0.452 2.347 -1.771 -0.423 2.194 11 H 1 0.8237 0.3135 0.4724 0.0977 0.7423 -0.6629 -0.5585 0.5922 0.5809 -0.01 -0.0024 0.0123 -5.314 -1.262 6.576 -1.896 -0.45 2.347 -1.773 -0.421 2.194 12 H 1 0.0017 1.0 -0.0 0.9955 -0.0017 0.0946 -0.0946 2.0E-4 0.9955 -0.0044 -0.0037 0.0081 -2.372 -1.965 4.336 -0.846 -0.701 1.547 -0.791 -0.655 1.446 13 H 1 0.3888 0.0034 0.9213 -3.0E-4 1.0 -0.0035 0.9213 -0.001 -0.3888 -0.1819 -0.1789 0.3608 -31.15 -30.627 61.777 -11.115 -10.928 22.044 -10.391 -10.216 20.607 14 B 11 0.364 -0.4605 0.8096 0.9071 0.3726 -0.1959 -0.2114 0.8057 0.5533 -0.0318 0.0013 0.0305 -16.961 0.706 16.254 -6.052 0.252 5.8 -5.658 0.236 5.422 15 H 1 PT714.900S 2025-06-18T18:54:31.000 -66.29796 -66.29795 -66.28665 -14.47703 -6.83769 -5.42340 -5.42339 -5.40904 -3.76865 -3.76864 -3.76653 -3.76652 -3.76634 -3.76634 -3.75532 -3.75211 -3.75177 -0.99302 -0.68215 -0.67642 -0.62378 -0.59715 -0.51890 -0.51272 -0.47565 -0.45347 -0.45238 -0.44367 -0.43360 -0.43189 -0.41005 -0.39689 -0.23675 0.03506 0.07525 0.08241 0.08816 0.09220 0.09702 0.11125 0.12479 0.13134 0.14655 0.15524 0.16795 0.17203 0.18649 0.18990 0.19818 0.20227 0.20561 0.22307 0.23480 0.24067 0.24978 0.26116 0.27116 0.28386 0.29390 0.29866 0.30715 0.32752 0.33776 0.35107 0.36853 0.37224 0.37660 0.39463 0.40797 0.40986 0.41209 0.42733 0.43360 0.44722 0.45543 0.46350 0.47297 0.48807 0.53080 0.54026 0.55473 0.56386 0.61388 0.61978 0.62358 0.64290 0.65234 0.66094 0.66217 0.67680 0.67735 0.72256 0.72445 0.73515 0.74849 0.75132 0.77076 0.79013 0.79112 0.79944 0.82004 0.82379 0.83071 0.84171 0.86789 0.88780 0.89895 0.91814 0.91991 0.92930 0.93977 0.94861 0.95240 0.96974 0.98129 1.00709 1.01433 1.02372 1.03589 1.04239 1.05449 1.05867 1.08859 1.09177 1.10110 1.11839 1.12535 1.16431 1.18088 1.18097 1.19682 1.21562 1.21980 1.22746 1.23554 1.25990 1.28432 1.30261 1.31882 1.32615 1.32972 1.35354 1.35583 1.37822 1.38915 1.40521 1.41030 1.42899 1.43769 1.45746 1.46744 1.47852 1.48822 1.50135 1.50462 1.52664 1.54469 1.55506 1.56774 1.57279 1.57521 1.58209 1.60376 1.60944 1.61178 1.61914 1.63094 1.64965 1.66784 1.67307 1.69993 1.71401 1.71867 1.74863 1.78105 1.79632 1.84348 1.87556 1.87807 1.88178 1.90038 1.90509 1.95594 1.98948 1.99299 2.07638 2.09120 2.17033 2.19691 2.20510 2.28334 2.30130 2.32366 2.41545 2.42206 2.44172 2.55779 2.56022 2.68644 2.81869 2.83979 2.86447 2.90689 2.91546 2.92231 2.95035 2.95049 2.98198 3.00678 3.04169 3.18674 3.21185 3.23347 3.25835 3.28399 3.29765 3.30323 3.30447 3.30951 3.32813 3.34020 3.41330 3.41565 3.42590 3.43311 3.43596 3.44458 3.45130 3.45717 3.49566 3.50823 3.52392 3.52614 3.52792 3.53506 3.55002 3.56012 3.56324 3.60885 3.62829 3.63613 3.65292 3.68645 3.69600 3.70064 3.73039 3.74130 3.75061 3.76923 3.77588 3.78565 3.79419 3.80081 3.81136 3.82120 3.84435 3.84832 3.85494 3.86053 3.87038 3.88941 3.93224 3.96010 3.98422 4.01000 4.03048 4.04359 4.05462 4.05613 4.07096 4.07912 4.07918 4.10747 4.12837 4.15216 4.16172 4.18981 4.19698 4.21128 4.21786 4.22202 4.24567 4.26210 4.26227 4.28692 4.28772 4.33480 4.35288 4.37838 4.39018 4.46282 4.51529 4.52171 4.53121 4.56837 4.58490 4.59841 4.60851 4.61274 4.63532 4.63720 4.66761 4.67704 4.71484 4.72895 4.74248 4.77587 4.78065 4.80114 4.83700 4.85788 4.87998 5.04198 5.15496 5.19628 5.24546 5.27785 5.28420 5.33977 5.41902 5.42862 5.50829 5.54454 5.59077 5.60484 5.66171 5.71955 5.72796 6.85555 6.86354 6.86822 6.92073 6.93600 6.94419 6.94713 6.99812 7.00793 12.28683 12.34774 12.35928 15.64711 32.37243 -66.29789 -66.29789 -66.28653 -14.47519 -6.83284 -5.42333 -5.42333 -5.40888 -3.76854 -3.76853 -3.76649 -3.76649 -3.76627 -3.76626 -3.75494 -3.75211 -3.75124 -0.98617 -0.67526 -0.66941 -0.61920 -0.58392 -0.51638 -0.50431 -0.46934 -0.45116 -0.44984 -0.44209 -0.42716 -0.42667 -0.39945 -0.39185 0.00556 0.03852 0.07915 0.08268 0.09075 0.09336 0.09995 0.11300 0.12765 0.13160 0.14780 0.15621 0.17417 0.17769 0.19125 0.19207 0.19885 0.20440 0.20706 0.22369 0.23530 0.24772 0.25084 0.26387 0.27213 0.29237 0.29682 0.30289 0.31251 0.32991 0.33770 0.35530 0.37184 0.37404 0.38567 0.39525 0.41057 0.41335 0.41478 0.42937 0.43402 0.44899 0.45820 0.46752 0.47599 0.48823 0.53463 0.54749 0.55896 0.56571 0.61999 0.62317 0.62792 0.64434 0.65441 0.66313 0.66522 0.68106 0.68267 0.72705 0.73213 0.73572 0.74986 0.75301 0.77347 0.79221 0.79331 0.80210 0.82220 0.82872 0.83495 0.84200 0.86960 0.89105 0.90000 0.91855 0.92588 0.93432 0.94092 0.94961 0.96215 0.97071 0.98337 1.00997 1.01558 1.02616 1.03816 1.04330 1.05499 1.05913 1.09225 1.09384 1.10507 1.12018 1.12801 1.16795 1.18188 1.18211 1.19920 1.21853 1.22160 1.23171 1.23948 1.26428 1.28576 1.30484 1.32325 1.32954 1.33007 1.35667 1.36099 1.38093 1.39056 1.40745 1.41199 1.43134 1.44157 1.46250 1.46875 1.48190 1.48966 1.50871 1.51138 1.53199 1.54592 1.55871 1.56926 1.57527 1.57797 1.58655 1.60722 1.61180 1.61415 1.62207 1.63281 1.65059 1.66866 1.67603 1.70211 1.72317 1.72796 1.75322 1.78751 1.79760 1.84974 1.88065 1.88247 1.88958 1.90418 1.91252 1.96049 1.99191 1.99718 2.09732 2.10737 2.19923 2.20830 2.23447 2.29602 2.32464 2.33977 2.42528 2.43818 2.46688 2.56624 2.57858 2.69020 2.82079 2.84029 2.86877 2.90821 2.91694 2.92653 2.95154 2.95697 2.98531 3.00942 3.04396 3.18949 3.21248 3.23415 3.25932 3.28748 3.29822 3.30365 3.30590 3.31147 3.32852 3.34378 3.41446 3.41622 3.42669 3.43518 3.43616 3.44548 3.45243 3.45924 3.49960 3.50979 3.52713 3.52843 3.53054 3.53581 3.55063 3.56325 3.56502 3.61021 3.63131 3.63695 3.65495 3.68886 3.69854 3.70276 3.73214 3.74279 3.75550 3.77077 3.77789 3.78756 3.79608 3.80278 3.81438 3.82246 3.84628 3.85004 3.85533 3.86138 3.87181 3.89197 3.93719 3.96197 3.98681 4.01246 4.03096 4.04517 4.05832 4.06001 4.07299 4.08013 4.08022 4.11006 4.12971 4.15718 4.16466 4.19240 4.19780 4.21338 4.22096 4.22393 4.24656 4.26267 4.26427 4.28820 4.29143 4.33884 4.35732 4.38042 4.39342 4.46911 4.52179 4.52382 4.53395 4.56969 4.58751 4.59995 4.61055 4.61401 4.63913 4.63965 4.66974 4.68103 4.71754 4.73023 4.74402 4.77764 4.78279 4.80388 4.83888 4.86135 4.88234 5.04631 5.15899 5.20202 5.24829 5.28192 5.28607 5.34394 5.42029 5.42989 5.50927 5.54853 5.59268 5.60622 5.66403 5.72442 5.73022 6.85569 6.86514 6.86953 6.92102 6.93679 6.94507 6.94786 6.99853 7.00869 12.28791 12.34792 12.35958 15.65693 32.37454 2-A. -1.7832 0.0006 -1.6544 2.4325 -58.5685 -55.7212 -65.4442 0.0017 -0.8836 -0.0001 1.3428 4.1901 -5.5329 0.0017 -0.8836 -0.0001 -5.9295 0.0063 -13.4802 -9.3208 -0.0005 -4.2506 -5.0950 0.0023 -4.9011 -0.0011 -628.0169 -570.0118 -344.7066 0.0129 -7.6239 0.0068 -0.0001 -5.7268 -0.0008 -199.9193 -165.5605 -156.0656 0.0005 -0.2842 0.0040 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 BPR 2025-06-18T00:00:00.000 0 titulo 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-954.7018997 S2=0.753351 S2-1=0. S2A=0.750009 RMSD=8.718e-09 Dipole=0.7015842,-0.0002432,-0.6509026 Quadrupole=0.998363,3.115201,-4.113564,0.0012877,0.6569399,0.0000947 PG=C01 [X(B1H11N1Si3)] 0 0.070624 -0.00002 0.145939 0 0.973955 -1.527851 -0.16191 0 1.477295 -1.505767 -1.562823 0 2.107679 -1.581148 0.796416 0 0.035871 -2.659488 0.032737 0 0.974717 1.527372 -0.161901 0 1.478251 1.504986 -1.56274 0 0.037091 2.659432 0.032533 0 2.108326 1.58023 0.796582 0 -1.749297 0.000446 -0.375946 0 -2.484244 -1.268971 -0.116838 0 -2.484241 1.26972 -0.11608 0 -1.535482 0.000958 -1.873435 0 -0.590221 0.00016 1.598591 0 -0.538603 -1.063872 2.177526 0 -0.536451 1.063727 2.178184