Gaussian 16 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 76 77 731 (5D, 7F) def2TZVPP 78 C1[X(C11H10BCl3N3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 291.3078 0 2 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,28,27,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:28nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s17;s16;s20;/rC:1.6191,.0236,1.0593;2.7593,.0585,-.8622;4.11,.1222,-1.4978;5.0299,-.2635,-.3116;4.2348,.0674,.9742;4.2049,-.551,-2.3591;4.3028,1.1468,-1.8532;5.9972,.2539,-.342;4.4681,1.0672,1.3768;2.8735,.029,.4919;1.5285,.0565,-1.2587;.8231,.0319,-.0781;5.2326,-1.3441,-.343;4.3873,-.6653,1.7786;-.5824,.011,-.0887;-1.318,1.2029,-.0811;-1.2838,-1.2014,-.086;-2.7096,1.1963,-.0819;-2.675,-1.2343,-.0862;-3.3714,-.0286,-.0837;-3.2655,2.1329,-.0769;-3.2041,-2.1863,-.0848;1.2226,.0115,2.5067;2.0979,.0086,3.3431;.0497,.0049,2.799;-.4032,-2.6904,-.0821;-.4799,2.7162,-.069;-5.1073,-.0535,-.0833; /usr/local/CompChem/Gaussian/g16/g16 Output=4tay_NBO.log chk=4tay_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 21 22 23 24 25 26 27 28 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 3 3 3 -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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 834 A 731 A 1142 834 1648.2833666944 28 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 -0.0219958883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.3078 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,28,27,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:28nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s17;s16;s20;/rC:1.6191,.0236,1.0593;2.7593,.0585,-.8622;4.11,.1222,-1.4978;5.0299,-.2635,-.3116;4.2348,.0675,.9742;4.2049,-.551,-2.3591;4.3028,1.1469,-1.8532;5.9972,.2539,-.342;4.4681,1.0672,1.3768;2.8735,.029,.4919;1.5285,.0565,-1.2587;.8231,.0319,-.0781;5.2326,-1.3441,-.343;4.3873,-.6653,1.7786;-.5824,.011,-.0887;-1.318,1.2029,-.0811;-1.2838,-1.2014,-.086;-2.7096,1.1963,-.0819;-2.675,-1.2343,-.0862;-3.3714,-.0286,-.0837;-3.2655,2.1329,-.0769;-3.2041,-2.1863,-.0848;1.2226,.0115,2.5067;2.0979,.0086,3.3431;.0497,.0049,2.799;-.4032,-2.6904,-.0821;-.4799,2.7162,-.069;-5.1073,-.0535,-.0833; 0.000000 2.234626 0.000000 3.571149 1.494087 0.000000 3.687190 2.358451 1.549891 0.000000 2.617417 2.355715 2.475796 1.547596 0.000000 4.324616 2.168395 1.097330 2.226188 3.390398 0.000000 4.116604 2.132799 1.101540 2.212294 3.027202 1.774383 0.000000 4.602664 3.285196 2.216945 1.097381 2.207584 2.815881 2.439684 0.000000 3.050659 2.991701 3.047057 2.221910 1.102718 4.079840 3.235159 2.440070 0.000000 1.376778 1.359250 2.344486 2.319740 1.444672 3.199629 2.965110 3.240899 2.098421 0.000000 2.319988 1.293163 2.593405 3.641358 3.508567 2.956909 3.039611 4.566059 4.075350 2.207838 0.000000 1.388336 2.089135 3.581510 4.223623 3.570462 4.120588 4.062270 5.185580 4.058868 2.128194 1.375426 0.000000 4.110332 2.890328 2.178068 1.099935 2.173324 2.397935 3.057797 1.771476 3.058856 2.854481 4.064608 4.626844 0.000000 2.941943 3.185606 3.381146 2.223367 1.098748 4.143373 4.059685 2.816692 1.780323 2.104578 4.233109 4.078890 2.382582 0.000000 2.482929 3.430466 4.900696 5.623478 4.933416 5.328146 5.316873 6.589005 5.363872 3.504453 2.413879 1.405744 5.976294 5.351899 0.000000 3.364218 4.306347 5.712975 6.519163 5.765103 6.226394 5.893788 7.381133 5.968480 4.390370 3.286840 2.440399 7.033273 6.284874 1.400667 0.000000 3.352526 4.305462 5.730466 6.386998 5.760980 5.976277 6.312492 7.429450 6.353797 4.373955 3.296429 2.441390 6.523077 5.993828 1.400659 2.404607 0.000000 4.627685 5.640311 7.047377 7.879345 7.114378 7.486604 7.232830 8.761549 7.325569 5.732658 4.543710 3.719665 8.342746 7.569264 2.435151 1.391633 2.789643 0.000000 4.618885 5.639669 7.061806 7.769132 7.110862 7.277791 7.581691 8.802716 7.645991 5.719846 4.550840 3.720258 7.912606 7.326535 2.435064 2.789518 1.391611 2.430812 0.000000 5.120014 6.180586 7.615342 8.407683 7.680006 7.927814 7.962783 9.376428 8.049326 6.271673 5.039479 4.194949 8.707884 8.004475 2.789246 2.394406 2.394476 1.392274 1.392289 0.000000 5.440498 6.420152 7.775562 8.637770 7.850131 8.259438 7.836215 9.455068 7.940831 6.514373 5.356294 4.596782 9.185764 8.356910 3.420716 2.158118 3.878750 1.089111 3.418521 2.164111 0.000000 5.427328 6.419158 7.798777 8.458555 7.844581 7.920790 8.401770 9.522823 8.460708 6.494422 5.367004 4.597685 8.482580 7.963376 3.420642 3.878635 2.158082 3.418504 1.089120 2.164094 4.319566 0.000000 1.500714 3.703098 4.938129 4.744875 3.380063 5.734670 5.457559 5.565144 3.595082 2.604807 3.777982 2.615538 5.102817 3.317177 3.161310 3.817145 3.804571 4.854541 4.844156 5.274119 5.596202 5.580416 0.000000 2.333456 4.257244 5.243602 4.693284 3.190755 6.104718 5.758293 5.370687 3.256462 2.954810 4.637083 3.651074 5.024270 2.853568 4.354481 4.981980 4.965766 6.021109 6.007141 6.454319 6.706321 6.684275 1.210741 0.000000 2.343076 4.555176 5.912916 5.877961 4.566033 6.646904 6.405931 6.730603 4.761666 3.646543 4.319069 2.979427 6.209272 4.506139 2.956130 3.406054 3.399538 4.163317 4.157427 4.473882 4.877456 4.868790 1.208778 2.119257 0.000000 3.571938 4.262254 5.503083 5.954956 5.498416 5.567427 6.325178 7.049948 6.322789 4.296741 3.558267 2.985841 5.800288 5.523825 2.707360 3.999397 1.729924 4.519557 2.698469 3.986914 5.608659 2.845908 4.079827 5.027160 3.971264 0.000000 3.595701 4.264438 5.462374 6.268615 5.507505 6.153598 5.340447 6.934749 5.412239 4.333725 3.538773 2.983824 7.013882 6.207931 2.707254 1.729906 3.999309 2.698494 4.519406 3.986863 2.845998 5.608516 4.104659 5.061511 3.982157 5.407212 0.000000 6.823158 7.905866 9.326806 10.141915 9.402475 9.599108 9.649996 11.111734 9.750640 8.001913 6.739914 5.930982 10.423373 9.694745 4.525278 3.992116 3.992064 2.703815 2.703695 1.736034 2.858728 2.858458 6.839490 7.978636 5.908085 5.392752 5.392929 0.000000 C11H10BCl3N3(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 0 0 0 0 291.3078 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,28,27,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:28nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s17;s16;s20;/rC:1.6191,.0236,1.0593;2.7593,.0585,-.8622;4.11,.1222,-1.4978;5.0299,-.2635,-.3116;4.2348,.0675,.9742;4.2049,-.551,-2.3591;4.3028,1.1469,-1.8532;5.9972,.2539,-.342;4.4681,1.0672,1.3768;2.8735,.029,.4919;1.5285,.0565,-1.2587;.8231,.0319,-.0781;5.2326,-1.3441,-.343;4.3873,-.6653,1.7786;-.5824,.011,-.0887;-1.318,1.2029,-.0811;-1.2838,-1.2014,-.086;-2.7096,1.1963,-.0819;-2.675,-1.2343,-.0862;-3.3714,-.0286,-.0837;-3.2655,2.1329,-.0769;-3.2041,-2.1863,-.0848;1.2226,.0115,2.5067;2.0979,.0086,3.3431;.0497,.0049,2.799;-.4032,-2.6904,-.0821;-.4799,2.7162,-.069;-5.1073,-.0535,-.0833; 0.6409525 0.1904498 0.1651967 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= 819 819 819 819 819 MxSgAt= 28 MxSgA2= 28. 1 open 1 0 1 -1994.02407712414 -1994.45668371549 -0.432606591352 -1994.79293833775 -0.336254622263 -1994.87975053597 -0.086812198219 -1994.89565561426 -0.015905078291 -1994.89689006627 -0.001234452008 -1994.89708002201 -0.000189955736 -1994.89711246947 -0.000032447469 -1994.89712000309 -0.000007533619 -1994.89712260505 -0.000002601957 -1994.89712183231 0.000000772745 -1994.89706895795 0.000052874359 -1994.89711057922 -0.000041621270 -1994.89711078198 -0.000000202767 -1994.89711082287 -0.000000040885 -1994.89711084620 -0.000000023334 -1994.89711085671 -0.000000010508 -1994.89711086392 -0.000000007214 -1994.89711086553 -0.000000001610 -1994.89711086584 -0.000000000306 -1994.89711086607 -0.000000000226 -1994.89711086604 0.000000000023 -1994.89711086610 -0.000000000057 -1994.89711087 23 0.7575 1.989667505676e+03 -8.005881158617e+03 2.373055171268e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571455200 LenY= 1570758810 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. 0.7575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C H H H H N N N H H C C C C C C H H B H H Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 35 35 35 -0.02283 -0.00823 0.00058 -0.00042 -0.00443 -0.00080 -0.00131 0.00001 0.00303 0.01853 0.00927 0.03284 0.00007 0.00185 -0.00872 0.00938 0.00921 0.00118 0.00118 0.00003 0.00012 0.00012 0.00998 -0.00670 -0.00657 0.00114 0.00103 -0.00000 -25.66092 -9.25084 0.65643 -0.47221 -4.98236 -3.58160 -5.85156 0.05638 13.54945 5.98645 2.99446 10.60962 0.30583 8.28554 -9.80440 10.54488 10.35362 1.32703 1.33042 0.02991 0.51824 0.51709 14.30783 -29.93184 -29.36088 0.49838 0.45151 -0.00214 -9.15645 -3.30093 0.23423 -0.16850 -1.77783 -1.27800 -2.08798 0.02012 4.83478 2.13612 1.06850 3.78578 0.10913 2.95649 -3.49845 3.76267 3.69443 0.47352 0.47473 0.01067 0.18492 0.18451 5.10539 -10.68043 -10.47669 0.17784 0.16111 -0.00077 -8.55956 -3.08575 0.21896 -0.15751 -1.66194 -1.19469 -1.95187 0.01881 4.51961 1.99687 0.99884 3.53899 0.10201 2.76376 -3.27040 3.51739 3.45359 0.44265 0.44378 0.00998 0.17287 0.17248 4.77258 -9.98419 -9.79374 0.16624 0.15061 -0.00072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 -0.112564 0.029050 0.001087 0.003169 0.007786 0.000714 0.000791 0.002002 0.005676 -0.171786 -0.104190 -0.292574 0.002031 0.006297 0.010453 0.004531 0.004050 0.004035 0.003980 0.001607 0.001270 0.001229 -0.134981 -0.006048 0.016743 -0.005972 -0.005797 0.000223 0.210414 -0.057622 -0.002510 -0.002479 -0.005641 -0.001443 -0.001587 -0.001235 -0.002938 0.348202 0.212792 0.576559 -0.001136 -0.003550 -0.004436 -0.000906 -0.000414 -0.001268 -0.001217 -0.001454 -0.000495 -0.000455 0.257418 0.000613 0.000028 -0.003850 -0.004154 -0.000290 -0.097850 0.028572 0.001423 -0.000690 -0.002145 0.000728 0.000797 -0.000768 -0.002739 -0.176416 -0.108603 -0.283984 -0.000895 -0.002746 -0.006018 -0.003624 -0.003636 -0.002767 -0.002763 -0.000153 -0.000775 -0.000774 -0.122437 0.005435 -0.016772 0.009822 0.009951 0.000066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 -0.004046 0.002211 0.000076 -0.000505 0.000168 -0.000350 0.000901 0.000177 0.003044 -0.010620 -0.003771 -0.012916 -0.001476 -0.002185 0.000116 -0.008467 0.008553 -0.001006 0.001133 0.000036 -0.000947 0.000992 -0.000293 -0.000429 0.000202 0.004923 -0.004944 0.000007 -0.000519 -0.000187 -0.002830 -0.003077 0.000532 -0.001896 -0.001930 -0.001194 0.000541 -0.002958 0.003129 0.002773 -0.001646 0.001645 0.003796 0.003072 0.002326 0.001654 0.001725 0.000694 0.000549 0.000551 -0.003440 0.023222 -0.016434 0.004804 0.004747 0.000286 0.003947 -0.003570 0.000278 0.000297 0.000214 0.000349 -0.000839 0.000013 0.000310 0.008673 0.003741 0.014173 0.000768 -0.000404 -0.000134 -0.001497 0.000743 -0.000347 0.000397 0.000048 -0.000184 0.000199 0.002303 -0.000156 0.000071 0.004782 -0.004636 -0.000103 0.9994 0.0121 0.0319 -0.0317 -0.0132 0.9994 -0.0125 0.9998 0.0128 -0.1126 -0.0979 0.2105 -15.114 -13.135 28.249 -5.393 -4.687 10.08 -5.041 -4.381 9.423 1 C 13 -0.0253 0.9988 0.0412 0.4633 -0.0248 0.8859 0.8859 0.0415 -0.4621 -0.0578 0.0286 0.0293 -7.76 3.834 3.925 -2.769 1.368 1.401 -2.588 1.279 1.309 2 C 13 -0.1595 0.9706 -0.1804 0.7109 0.2397 0.6612 -0.6849 0.0228 0.7282 -0.0026 -0.0015 0.0041 -0.345 -0.204 0.549 -0.123 -0.073 0.196 -0.115 -0.068 0.183 3 C 13 0.0149 0.9907 -0.1352 0.489 0.1107 0.8652 0.8722 -0.079 -0.4828 -0.0025 -0.0024 0.0049 -0.339 -0.321 0.66 -0.121 -0.114 0.236 -0.113 -0.107 0.22 4 C 13 -0.0101 0.9982 -0.0594 -0.0543 0.0588 0.9968 0.9985 0.0133 0.0536 -0.0057 -0.0022 0.0078 -0.759 -0.29 1.049 -0.271 -0.104 0.374 -0.253 -0.097 0.35 5 C 13 0.0868 0.9929 -0.0817 0.7081 -0.0037 0.7061 -0.7008 0.1191 0.7034 -0.0015 -0.0012 0.0027 -0.801 -0.627 1.428 -0.286 -0.224 0.51 -0.267 -0.209 0.476 6 H 1 -0.2197 0.9651 0.1423 0.6948 0.0524 0.7173 0.6848 0.2565 -0.6821 -0.0019 -0.0011 0.003 -1.022 -0.605 1.627 -0.365 -0.216 0.581 -0.341 -0.202 0.543 7 H 1 -0.2518 0.7733 -0.5819 0.2429 0.6325 0.7355 0.9368 0.0438 -0.3471 -0.0013 -0.0012 0.0025 -0.695 -0.614 1.309 -0.248 -0.219 0.467 -0.232 -0.205 0.437 8 H 1 -0.2946 0.9488 -0.1138 -0.0957 0.0892 0.9914 0.9508 0.303 0.0645 -0.0039 -0.0028 0.0067 -2.091 -1.474 3.566 -0.746 -0.526 1.272 -0.698 -0.492 1.189 9 H 1 0.428 -0.0063 0.9038 0.9036 0.0256 -0.4277 -0.0205 0.9997 0.0166 -0.1779 -0.1707 0.3486 -6.86 -6.583 13.443 -2.448 -2.349 4.797 -2.288 -2.196 4.484 10 N 14 -0.4631 -0.0157 0.8862 0.8862 0.0051 0.4633 -0.0118 0.9999 0.0115 -0.1103 -0.1026 0.2129 -4.254 -3.956 8.21 -1.518 -1.412 2.93 -1.419 -1.32 2.739 11 N 14 0.9538 0.019 -0.2998 0.3001 -0.0112 0.9538 -0.0148 0.9998 0.0164 -0.2937 -0.2833 0.577 -11.327 -10.925 22.253 -4.042 -3.898 7.94 -3.778 -3.644 7.423 12 N 14 0.0735 0.8215 -0.5655 0.516 0.4539 0.7265 0.8534 -0.3452 -0.3905 -0.0018 -0.0016 0.0034 -0.958 -0.845 1.804 -0.342 -0.302 0.644 -0.32 -0.282 0.602 13 H 1 0.1987 0.9786 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4.46121 4.48180 4.48298 4.49258 4.51450 4.53530 4.54786 4.56296 4.57448 4.58014 4.59296 4.61576 4.62847 4.66976 4.70634 4.71652 4.72892 4.74001 4.75926 4.75975 4.78692 4.79153 4.80009 4.81875 4.83317 4.85617 4.86341 4.86475 4.88127 4.88573 4.89130 4.89717 4.93677 4.94466 4.95539 4.97772 4.98582 4.99146 5.02702 5.03972 5.05503 5.07185 5.08482 5.09571 5.10622 5.11703 5.14692 5.16663 5.17797 5.21002 5.22254 5.25205 5.26563 5.27725 5.29203 5.31438 5.32929 5.33894 5.35154 5.37871 5.38902 5.41532 5.43756 5.44703 5.45544 5.50379 5.50841 5.52443 5.54070 5.55998 5.56246 5.59442 5.60293 5.62690 5.63707 5.64992 5.65352 5.68454 5.69529 5.75207 5.77411 5.78330 5.78897 5.83859 5.84638 5.85349 5.87017 5.96921 6.01053 6.04490 6.04814 6.08338 6.15815 6.27293 6.40715 6.56114 7.13579 8.12645 8.14445 8.17210 8.18008 8.19539 8.20353 8.21984 8.23123 8.24385 8.33691 8.35633 8.37780 8.39854 8.40674 8.47799 10.82304 10.83997 10.85784 10.91241 10.96259 10.97418 11.45934 11.49517 11.50504 15.92541 22.43554 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CECILIA 2025-07-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1994.8971109 S2=0.757474 S2-1=0. S2A=0.750035 RMSD=5.165e-09 Dipole=1.5019532,0.0042914,-0.8541974 Quadrupole=16.6427157,-2.9877999,-13.6549158,0.1834664,-2.8405939,-0.0277216 PG=C01 [X(C11H10B1Cl3N3)] 0 1.61911 0.023626 1.059325 0 2.759345 0.05848 -0.862185 0 4.109979 0.122189 -1.497814 0 5.029911 -0.263472 -0.311579 0 4.234776 0.067453 0.974229 0 4.204867 -0.551043 -2.359143 0 4.302788 1.146851 -1.853177 0 5.997208 0.253882 -0.342017 0 4.46809 1.067207 1.376774 0 2.873527 0.029032 0.49194 0 1.528461 0.056487 -1.258658 0 0.823105 0.031943 -0.078121 0 5.232642 -1.344106 -0.343003 0 4.387326 -0.665287 1.778634 0 -0.582443 0.010961 -0.088691 0 -1.318008 1.202915 -0.081104 0 -1.283808 -1.201444 -0.085971 0 -2.709625 1.196292 -0.081894 0 -2.675032 -1.23427 -0.086164 0 -3.371403 -0.028646 -0.083739 0 -3.265483 2.13286 -0.076852 0 -3.204081 -2.186262 -0.084838 0 1.222572 0.011458 2.506651 0 2.097948 0.008605 3.343073 0 0.049711 0.00489 2.79905 0 -0.403192 -2.69045 -0.082089 0 -0.479921 2.716202 -0.069024 0 -5.107259 -0.053495 -0.083261