Gaussian 16 3-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 44 44 77 78 990 (5D, 7F) def2TZVPP 126 C1[X(C19H22BN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 267.02769999999987 0 2 AuxInfo=1/0/N:37,41,33,22,29,31,18,20,27,28,16,17,2,3,12,10,26,15,1,6,8,9/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3/rA:44nC3C3C3HHBHNNCHCHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s8;s12;s6;s10;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s12;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s12;s37;s37;s37;s10;s41;s41;s41;/rC:-.0001,1.4083,-.0291;-.6507,-.7628,-.1741;.6505,-.7551,.2038;-1.3291,-1.593,-.346;1.3289,-1.5777,.4092;0,2.9171,-.0593;.9985,3.5286,.2495;-1.0524,.5508,-.3044;1.0522,.5626,.2806;2.3537,1.016,.7634;2.5027,2.0044,.3048;-2.3541,.9838,-.8051;-2.503,1.9903,-.3879;-.9984,3.5161,-.3921;3.4474,.1023,.2307;3.6333,.0243,-1.1565;4.266,-.667,1.0592;4.61,-.8022,-1.7005;2.9936,.6203,-1.8132;5.2493,-1.4975,.5157;4.1468,-.6254,2.1432;5.4235,-1.5686,-.8629;4.7414,-.8484,-2.7838;5.8815,-2.0916,1.1792;6.1924,-2.2177,-1.2873;-3.4474,.0927,-.2346;-3.6337,.0731,1.1546;-4.2652,-.7113,-1.0303;-4.6101,-.7304,1.7325;-2.9945,.6966,1.7858;-5.2481,-1.5189,-.4526;-4.1454,-.7152,-2.115;-5.4228,-1.5319,.9276;-4.7419,-.731,2.8167;-5.8797,-2.1407,-1.0909;-6.1916,-2.1629,1.3787;-2.3264,1.1056,-2.325;-1.5334,1.8092,-2.614;-2.1176,.136,-2.8026;-3.2841,1.4883,-2.7058;2.3254,1.201,2.2769;1.5326,1.9165,2.5358;2.1156,.2523,2.7944;3.283,1.5988,2.6421; /usr/local/CompChem/Gaussian/g16/g16 Output=e6_NBO.log chk=e6_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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 12 12 12 1 1 11 1 14 14 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 3 1 2 2 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 0 1 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 -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 1122 A 990 A 1496 1122 1668.8353984857 44 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 -0.0369336095 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.02769999999987 AuxInfo=1/0/N:37,41,33,22,29,31,18,20,27,28,16,17,2,3,12,10,26,15,1,6,8,9/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3/rA:44nC3C3C3HHBHNNCHCHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s8;s12;s6;s10;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s12;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s12;s37;s37;s37;s10;s41;s41;s41;/rC:-.0001,1.4083,-.0291;-.6507,-.7628,-.1741;.6505,-.7551,.2038;-1.3291,-1.593,-.346;1.3289,-1.5777,.4092;0,2.9171,-.0593;.9985,3.5286,.2495;-1.0524,.5508,-.3044;1.0522,.5626,.2806;2.3537,1.016,.7634;2.5027,2.0044,.3048;-2.3541,.9838,-.8051;-2.503,1.9903,-.3879;-.9985,3.5161,-.3921;3.4474,.1023,.2307;3.6333,.0243,-1.1565;4.266,-.667,1.0592;4.61,-.8022,-1.7005;2.9936,.6203,-1.8132;5.2493,-1.4975,.5157;4.1468,-.6254,2.1432;5.4235,-1.5686,-.8629;4.7414,-.8484,-2.7838;5.8815,-2.0916,1.1792;6.1924,-2.2177,-1.2873;-3.4474,.0927,-.2346;-3.6337,.0731,1.1546;-4.2652,-.7113,-1.0303;-4.6101,-.7304,1.7325;-2.9945,.6966,1.7858;-5.2481,-1.5189,-.4527;-4.1454,-.7152,-2.115;-5.4228,-1.5319,.9276;-4.7419,-.7311,2.8167;-5.8797,-2.1407,-1.0909;-6.1916,-2.1629,1.3787;-2.3264,1.1056,-2.325;-1.5334,1.8092,-2.614;-2.1176,.136,-2.8026;-3.2841,1.4883,-2.7058;2.3254,1.201,2.2769;1.5326,1.9165,2.5358;2.1156,.2523,2.7944;3.283,1.5988,2.6421; 0.000000 2.271066 0.000000 2.271081 1.354973 0.000000 3.297574 1.085807 2.218790 0.000000 3.297587 2.218806 1.085808 2.763267 0.000000 1.509113 3.738700 3.738656 4.710516 4.710434 0.000000 2.360230 4.616854 4.298109 5.657100 5.119441 1.210951 0.000000 1.385040 1.379751 2.205295 2.161908 3.272586 2.601319 3.657916 0.000000 1.385045 2.205257 1.379737 3.272544 2.161896 2.601203 2.966669 2.184356 0.000000 2.514452 3.615220 2.520185 4.647695 2.811231 3.135453 2.900660 3.599749 1.460410 0.000000 2.594370 4.222617 3.325047 5.295963 3.770932 2.688677 2.142145 3.888760 2.045333 1.099729 0.000000 2.514678 2.519968 3.615141 2.810871 4.647584 3.136126 4.339127 1.460387 3.599830 4.962349 5.085430 0.000000 2.594590 3.325092 4.222796 3.770881 5.296143 2.689160 3.877220 2.045382 3.889007 5.085508 5.053363 1.099705 0.000000 2.360385 4.298514 4.617088 5.119941 5.657292 1.210949 2.097514 2.967114 3.657969 4.338505 3.876679 2.901867 2.142799 0.000000 3.695737 4.207930 2.925511 5.101137 2.709633 4.460047 4.211583 4.553615 2.439579 1.521475 2.125140 5.958802 6.273317 5.639836 0.000000 4.048237 4.465124 3.369720 5.281876 3.213716 4.772111 4.604297 4.791544 3.002881 2.511355 2.708261 6.073973 6.489243 5.850674 1.401746 0.000000 4.867362 5.069977 3.716423 5.842765 3.143028 5.682974 5.379204 5.623866 3.528053 2.564582 3.288646 7.072980 7.414527 6.878923 1.395850 2.405723 0.000000 5.378957 5.477822 4.393890 6.142748 3.977178 6.146461 5.966744 5.986844 4.294855 3.803660 4.042217 7.245020 7.753456 7.198253 2.428853 1.390334 2.784360 0.000000 3.572959 4.228501 3.383788 5.073156 3.541377 4.160841 4.085759 4.318671 2.855934 2.684208 2.577347 5.453962 5.841276 5.132382 2.156824 1.093545 3.395176 2.156213 0.000000 6.024640 5.985415 4.668738 6.635262 3.922629 6.882905 6.588031 6.676712 4.681341 3.842335 4.455555 8.106314 8.548613 8.061911 2.426366 2.779057 1.397128 2.409020 3.872593 0.000000 5.104014 5.329589 4.000271 6.092428 3.442953 5.881830 5.545551 5.865568 3.802235 2.795155 3.605329 7.317311 7.580720 7.074784 2.162419 3.401943 1.091273 3.875509 4.305160 2.150570 0.000000 6.242764 6.165966 4.957894 6.772378 4.287635 7.083866 6.841029 6.836661 4.995779 4.329968 4.760380 8.185855 8.701727 8.204684 2.809384 2.414137 2.418086 1.396621 3.405699 1.391349 3.399435 0.000000 5.929816 5.991027 5.066525 6.583957 4.729939 6.639437 6.509109 6.455440 4.999173 4.664731 4.763388 7.590639 8.141228 7.597021 3.415456 2.153498 3.876550 1.092210 2.480726 3.400832 4.967715 2.161873 0.000000 6.950008 6.802004 5.486470 7.387044 4.645803 7.823901 7.503012 7.567166 5.583449 4.719702 5.381324 9.012267 9.456099 9.013839 3.411402 3.871283 2.157224 3.401769 4.964816 1.092248 2.467453 2.157253 4.307097 0.000000 7.285469 7.084077 5.922440 7.605911 5.190540 8.137565 7.896769 7.817755 6.050661 5.422004 5.828849 9.139180 9.701868 9.240473 3.901507 3.404779 3.409091 2.162913 4.308528 2.158458 4.299825 1.092123 2.493961 2.489290 0.000000 3.695519 2.925270 4.207606 2.709442 5.100776 4.460070 5.639660 2.439461 4.553302 5.958357 6.272885 1.521471 2.125169 4.212089 6.910520 7.140827 7.858040 8.238449 6.652561 8.872662 7.990086 9.046944 8.627897 9.685013 9.968577 0.000000 4.048051 3.370810 4.465904 3.215334 5.282791 4.771324 5.849520 3.003331 4.791747 6.073844 6.489002 2.511407 2.708033 4.603363 7.141183 7.625805 7.934914 8.767922 7.282015 9.043349 7.874084 9.423241 9.300642 9.758383 10.380896 1.401751 0.000000 4.866827 3.714877 5.068418 3.141039 5.840951 5.683269 6.879037 3.527334 5.622784 7.071877 7.413612 2.564457 3.288909 5.380503 7.857246 7.933700 8.783519 8.900944 7.421301 9.671250 8.991094 9.727943 9.176714 10.475842 10.568666 1.395829 2.405765 0.000000 5.378602 4.394688 5.478294 3.978571 6.143356 6.145569 7.196873 4.295113 5.986773 7.244620 7.753023 3.803659 4.042093 5.965811 8.238479 8.767560 8.901889 9.838782 8.497798 9.963767 8.767158 10.397664 10.385649 10.594033 11.314861 2.428797 1.390336 2.784342 0.000000 3.573041 3.385910 4.230392 3.543998 5.075310 4.159580 5.130728 2.856925 4.319610 5.454428 5.841444 2.684317 2.576876 4.083755 6.653535 7.282639 7.423111 8.498779 6.986807 8.624779 7.271378 9.110903 9.116579 9.323378 10.116138 2.156842 1.093544 3.395208 2.156255 0.000000 6.024040 4.667492 5.983957 3.921143 6.633505 6.882926 8.061638 4.680778 6.675607 8.105103 8.547624 3.842263 4.455822 6.588935 8.871707 9.041937 9.671126 9.962605 8.622789 10.541966 9.787787 10.679568 10.279790 11.263215 11.492199 2.426364 2.779158 1.397135 2.409067 3.872693 0.000000 5.103322 3.997809 5.327212 3.439690 6.089650 5.882472 7.075365 3.801065 5.864024 7.315854 7.579516 2.794875 3.605616 5.547591 7.988859 7.872403 8.990608 8.765693 7.269116 9.787376 9.322067 9.688119 8.912956 10.643609 10.479194 2.162350 3.401942 1.091275 3.875495 4.305128 2.150620 0.000000 6.242208 4.957637 6.165388 4.287644 6.771711 7.083339 8.203722 4.995584 6.835973 8.184933 8.700924 4.329897 4.760434 6.840934 9.046352 9.422220 9.728246 10.396951 9.109285 10.680054 9.688964 10.993103 10.842158 11.320957 11.844372 2.809312 2.414168 2.418041 1.396638 3.405752 1.391348 3.399433 0.000000 5.929580 5.067956 5.992174 4.732100 6.585403 6.638233 7.595209 4.999712 6.455755 7.590552 8.141025 4.664785 4.763207 6.507540 8.628256 9.300608 9.178023 10.385997 9.115919 10.281341 8.914802 10.843243 11.014203 10.834658 11.773394 3.415418 2.153502 3.876529 1.092207 2.480799 3.400854 4.967697 2.161868 0.000000 6.949301 5.484707 6.799987 4.643597 7.384560 7.824092 9.013766 5.582674 7.565728 9.010752 9.454885 4.719596 5.381663 7.504324 9.683658 9.756531 10.475288 10.592363 9.320977 11.262737 10.643612 11.319953 10.832569 11.978443 12.073986 3.411397 3.871378 2.157238 3.401822 4.964909 1.092242 2.467541 2.157279 4.307123 0.000000 7.284875 5.922249 7.083521 5.190665 7.605263 8.136925 9.239331 6.050486 7.817037 9.138193 9.701013 5.421930 5.828885 7.896532 9.967898 10.379776 10.568899 11.314046 10.114428 11.492627 10.479984 11.844289 11.772196 12.074963 12.667838 3.901432 3.404782 3.409059 2.162895 4.308554 2.158456 4.299858 1.092120 2.493900 2.489336 0.000000 3.282486 3.305318 4.326544 3.491864 5.295006 3.718454 4.853295 2.452341 4.301045 5.608065 5.571722 1.525008 2.136929 3.363095 6.393395 6.168739 7.619435 7.221082 5.366545 8.499211 8.053767 8.327642 7.347279 9.480088 9.202793 2.579177 3.857762 2.955673 5.004948 4.184786 4.350809 2.582255 5.207987 5.970355 4.968647 6.272156 0.000000 3.032073 3.653380 4.391451 4.093918 5.366857 3.178795 4.191241 2.673825 4.076488 5.210150 4.984693 2.151021 2.434873 2.852472 5.984486 5.657297 7.297763 6.737596 4.748457 8.169040 7.798831 7.929262 6.816459 9.197031 8.812685 3.503039 4.650537 4.040272 5.899846 4.767722 5.435687 3.666665 6.231649 6.800029 6.067345 7.308789 1.098891 0.000000 3.714142 3.141420 4.182664 3.105785 5.013055 4.443405 5.525874 2.747335 4.442472 5.786520 5.873147 2.182802 3.068868 4.299784 6.338089 5.982921 7.503959 6.881549 5.228526 8.243169 8.017650 7.970915 6.929293 9.208862 8.768811 2.892195 4.238113 2.910509 5.246956 4.704968 4.249817 2.304226 5.255537 6.262242 4.718810 6.274224 1.100799 1.782263 0.000000 4.237479 4.290913 5.383312 4.345694 6.354815 4.453150 5.589077 3.409799 5.345955 6.636586 6.543495 2.175370 2.497034 3.832715 7.473815 7.238439 8.707820 8.280987 6.399970 9.597495 9.121337 9.410791 8.359131 10.579158 10.273811 2.842747 4.126463 2.933961 5.136140 4.570087 4.239947 2.438517 5.186276 6.127761 4.745017 6.202288 1.099408 1.782288 1.788541 0.000000 3.281536 4.326770 3.305989 5.295376 3.493139 3.716278 3.359894 4.300585 2.452314 1.525006 2.136851 5.607451 5.571112 4.850902 2.579344 3.857895 2.956052 5.005208 4.184808 4.351208 2.582797 5.208373 5.970563 4.969100 6.272562 6.392287 6.167867 7.617763 7.219965 5.366248 8.497408 8.051838 8.326056 7.346474 9.478025 9.201136 6.544172 6.259470 6.831962 7.508461 0.000000 3.030847 4.391897 3.654317 5.367500 4.095467 3.175685 2.848044 4.075992 2.673904 2.150931 2.434387 5.209387 4.983873 4.187768 3.503076 4.650439 4.040628 5.899874 4.767447 5.436034 3.667326 6.231884 6.799951 6.067821 7.309048 5.983443 5.656521 7.296331 6.736750 4.748130 8.167618 7.797139 7.928063 6.815943 9.195426 8.811482 6.259155 5.994337 6.707640 7.131531 1.098893 0.000000 3.712747 4.182693 3.142107 5.013299 3.107519 4.440813 4.296333 4.441573 2.747049 2.182832 3.068817 5.785309 5.871883 5.522986 2.892843 4.238458 2.912072 5.247655 4.704886 4.251374 2.306502 5.256734 6.262755 4.720644 6.275464 6.336234 5.981304 7.501451 6.879610 5.227605 8.240448 8.014921 7.968425 6.927717 9.205850 8.766234 6.831403 6.707433 7.018539 7.806243 1.100788 1.782215 0.000000 4.236789 5.383517 4.291465 6.355137 4.346744 4.451299 3.829834 5.345620 3.409842 2.175440 2.497259 6.636147 6.543074 5.586882 2.842768 4.126830 2.933535 5.136515 4.570635 4.239701 2.437594 5.186420 6.128260 4.744584 6.202458 7.472796 7.237526 8.706250 8.279760 6.399563 9.595710 9.119566 9.409132 8.358126 10.577113 10.272026 7.508749 7.132205 7.807118 8.469945 1.099409 1.782239 1.788597 0.000000 C19H22BN2(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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.02769999999987 AuxInfo=1/0/N:37,41,33,22,29,31,18,20,27,28,16,17,2,3,12,10,26,15,1,6,8,9/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3/rA:44nC3C3C3HHBHNNCHCHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s8;s12;s6;s10;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s12;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s12;s37;s37;s37;s10;s41;s41;s41;/rC:.0001,1.4083,.0291;.6507,-.7628,.1741;-.6505,-.7551,-.2038;1.3291,-1.593,.346;-1.3289,-1.5777,-.4092;0,2.9171,.0593;-.9985,3.5286,-.2495;1.0524,.5508,.3044;-1.0522,.5626,-.2806;-2.3537,1.016,-.7634;-2.5027,2.0044,-.3048;2.3541,.9838,.8051;2.503,1.9903,.3879;.9985,3.5161,.3921;-3.4474,.1023,-.2307;-3.6333,.0243,1.1565;-4.266,-.667,-1.0592;-4.61,-.8022,1.7005;-2.9936,.6203,1.8132;-5.2493,-1.4975,-.5157;-4.1468,-.6254,-2.1432;-5.4235,-1.5686,.8629;-4.7414,-.8484,2.7838;-5.8815,-2.0916,-1.1792;-6.1924,-2.2177,1.2873;3.4474,.0927,.2346;3.6337,.0731,-1.1546;4.2652,-.7113,1.0303;4.6101,-.7304,-1.7325;2.9945,.6966,-1.7858;5.2481,-1.5189,.4527;4.1454,-.7152,2.115;5.4228,-1.5319,-.9276;4.7419,-.7311,-2.8167;5.8797,-2.1407,1.0909;6.1916,-2.1629,-1.3787;2.3264,1.1056,2.325;1.5334,1.8092,2.614;2.1176,.136,2.8026;3.2841,1.4883,2.7058;-2.3254,1.201,-2.2769;-1.5326,1.9165,-2.5358;-2.1156,.2523,-2.7944;-3.283,1.5988,-2.6421; 0.6413114 0.1295552 0.1287754 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= 1094 1094 1094 1094 1094 MxSgAt= 44 MxSgA2= 44. 1 open 1 0 1 -871.248130540257 -871.423951540747 -0.175821000490 -871.526070357164 -0.102118816417 -871.621020261927 -0.094949904762 -871.624197399871 -0.003177137944 -871.624439583734 -0.000242183863 -871.624488004203 -0.000048420468 -871.624511825492 -0.000023821289 -871.624539025671 -0.000027200179 -871.624549580599 -0.000010554928 -871.624553524860 -0.000003944261 -871.624578096567 -0.000024571707 -871.624620175860 -0.000042079293 -871.624615740767 0.000004435093 -871.624583668543 0.000032072224 -871.624563301875 0.000020366668 -871.624180526899 0.000382774976 -871.624300077292 -0.000119550393 -871.624300450440 -0.000000373148 -871.624300457198 -0.000000006758 -871.624300461056 -0.000000003858 -871.624300462269 -0.000000001213 -871.624300462834 -0.000000000564 -871.624300463018 -0.000000000184 -871.624300463043 -0.000000000025 -871.624300463 25 0.7580 8.665413381866e+02 -5.358229532851e+03 1.951265429325e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570322130 LenY= 1569062124 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. 0.7580 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C H H B H N N C H C H H C C C C H C H C H H H C C C C H C H C H H H C H H H C H H H 13 13 13 1 1 11 1 14 14 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 13 1 1 1 -0.02935 -0.00512 -0.00512 -0.00059 -0.00059 0.01169 -0.00719 0.02994 0.02994 -0.00548 0.00086 -0.00548 0.00086 -0.00719 0.00322 -0.00020 -0.00006 0.00003 0.00003 0.00004 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00322 -0.00020 -0.00006 0.00003 0.00003 0.00004 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00199 -0.00023 -0.00004 0.00004 0.00198 -0.00023 -0.00004 0.00004 -32.99785 -5.75305 -5.75123 -2.64550 -2.64651 16.77443 -32.12993 9.67404 9.67288 -6.16108 3.84428 -6.16600 3.83490 -32.12615 3.62010 -0.22252 -0.06516 0.03497 0.15430 0.04253 0.00081 -0.00891 -0.00548 0.04262 0.02570 3.62098 -0.22011 -0.06687 0.03550 0.15538 0.04204 -0.00091 -0.00899 -0.00552 0.04265 0.02558 2.23285 -1.01390 -0.17202 0.18203 2.22202 -1.01767 -0.17117 0.17569 -11.77445 -2.05283 -2.05218 -0.94398 -0.94434 5.98553 -11.46476 3.45194 3.45152 -2.19843 1.37173 -2.20018 1.36839 -11.46341 1.29174 -0.07940 -0.02325 0.01248 0.05506 0.01518 0.00029 -0.00318 -0.00196 0.01521 0.00917 1.29206 -0.07854 -0.02386 0.01267 0.05544 0.01500 -0.00033 -0.00321 -0.00197 0.01522 0.00913 0.79674 -0.36179 -0.06138 0.06495 0.79287 -0.36313 -0.06108 0.06269 -11.00690 -1.91901 -1.91840 -0.88244 -0.88278 5.59535 -10.71739 3.22691 3.22652 -2.05512 1.28231 -2.05676 1.27919 -10.71613 1.20754 -0.07422 -0.02173 0.01166 0.05147 0.01419 0.00027 -0.00297 -0.00183 0.01422 0.00857 1.20783 -0.07342 -0.02231 0.01184 0.05183 0.01402 -0.00030 -0.00300 -0.00184 0.01422 0.00853 0.74480 -0.33820 -0.05738 0.06072 0.74119 -0.33946 -0.05710 0.05860 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.037397 -0.014468 -0.014470 -0.000470 -0.000470 -0.107387 0.006534 -0.160891 -0.160837 0.005749 0.007679 0.005754 0.007678 0.006534 0.005245 0.002137 0.001051 0.001111 0.001923 0.000745 0.000918 0.000601 0.000502 0.000454 0.000375 0.005243 0.002136 0.001049 0.001112 0.001926 0.000744 0.000917 0.000602 0.000503 0.000454 0.000375 -0.004526 -0.000134 -0.001067 0.001949 -0.004518 -0.000127 -0.001068 0.001952 -0.041912 -0.009559 -0.009865 0.002983 0.002878 -0.134437 -0.008400 -0.232367 -0.233163 -0.002189 -0.002993 -0.002254 -0.002978 -0.008925 -0.001049 -0.001139 -0.000472 -0.000433 -0.001602 0.000025 -0.000407 -0.000308 -0.000298 -0.000070 -0.000077 -0.001105 -0.001169 -0.000397 -0.000459 -0.001657 0.000027 -0.000366 -0.000321 -0.000326 -0.000062 -0.000085 -0.006288 -0.002742 -0.000805 -0.001990 -0.005719 -0.002780 -0.000976 -0.001962 0.079309 0.024027 0.024335 -0.002512 -0.002407 0.241824 0.001866 0.393258 0.394001 -0.003561 -0.004686 -0.003501 -0.004701 0.002391 -0.004196 -0.000999 -0.000579 -0.000678 -0.000320 -0.000769 -0.000511 -0.000293 -0.000204 -0.000384 -0.000298 -0.004138 -0.000967 -0.000652 -0.000653 -0.000269 -0.000771 -0.000551 -0.000281 -0.000177 -0.000392 -0.000290 0.010814 0.002877 0.001872 0.000041 0.010237 0.002906 0.002044 0.000010 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 0.000976 0.000836 -0.000343 -0.004480 0.004466 0.002318 -0.022406 0.004365 0.004378 0.001039 -0.000932 -0.001226 0.000836 0.022391 0.003542 0.002287 0.001852 0.000697 0.001538 0.000610 0.001091 0.001004 0.000565 0.000525 0.000438 -0.003515 -0.002218 -0.001875 -0.000666 -0.001405 -0.000615 -0.001135 -0.000995 -0.000536 -0.000533 -0.000431 -0.003941 -0.002603 -0.000904 0.000166 0.004029 0.002392 0.000810 -0.000262 -0.047889 -0.012198 -0.012231 0.000252 0.000433 -0.116370 0.000084 -0.215513 -0.215509 0.004520 0.002412 0.004473 0.002449 0.000967 -0.000661 -0.001630 0.000606 -0.000727 -0.003201 0.000148 0.001041 -0.000167 -0.000692 0.000191 -0.000146 -0.000807 -0.001723 0.000528 -0.000756 -0.003260 0.000123 0.000996 -0.000208 -0.000715 0.000169 -0.000164 -0.001490 0.005324 0.002241 0.002377 -0.001352 0.005442 0.002274 0.002370 -0.002493 -0.004382 0.003014 -0.001189 0.001409 -0.007483 -0.006888 -0.023029 -0.002391 -0.000636 0.000263 0.000692 -0.000189 0.006456 -0.000645 -0.000394 0.000848 -0.000299 -0.000688 0.000031 0.000484 -0.000162 -0.000337 0.000108 -0.000087 0.000775 0.000385 -0.000843 0.000308 0.000630 0.000002 -0.000479 0.000161 0.000332 -0.000095 0.000096 0.006362 -0.000510 -0.002118 0.000319 -0.007077 0.000282 0.002002 -0.000404 0.9416 -0.0063 0.3368 -6.0E-4 0.9998 0.0203 -0.3368 -0.0193 0.9414 -0.0545 -0.042 0.0965 -7.318 -5.631 12.949 -2.611 -2.009 4.62 -2.441 -1.878 4.319 1 C 13 0.9577 0.052 0.2832 -0.0828 0.9918 0.0979 -0.2758 -0.1172 0.9541 -0.018 -0.0101 0.0281 -2.419 -1.35 3.769 -0.863 -0.482 1.345 -0.807 -0.45 1.257 2 C 13 0.9576 -0.0635 0.2809 0.0829 0.9949 -0.0577 -0.2758 0.0785 0.958 -0.018 -0.0101 0.0281 -2.42 -1.351 3.771 -0.864 -0.482 1.346 -0.807 -0.451 1.258 3 C 13 0.7334 0.5575 0.389 -0.3908 -0.1223 0.9123 -0.5561 0.8211 -0.1282 -0.0037 -0.0025 0.0062 -1.996 -1.313 3.309 -0.712 -0.469 1.181 -0.666 -0.438 1.104 4 H 1 0.7334 -0.5727 0.3663 -0.391 0.0854 0.9164 0.5561 0.8153 0.1614 -0.0037 -0.0025 0.0062 -1.997 -1.313 3.31 -0.712 -0.469 1.181 -0.666 -0.438 1.104 5 H 1 0.9571 -0.0063 0.2896 5.0E-4 0.9998 0.02 -0.2897 -0.019 0.9569 -0.1426 -0.1346 0.2772 -24.417 -23.043 47.461 -8.713 -8.222 16.935 -8.145 -7.686 15.831 6 B 11 0.5592 0.8047 0.1995 -0.2722 -0.0491 0.961 0.7831 -0.5917 0.1916 -0.0257 0.0022 0.0235 -13.701 1.171 12.53 -4.889 0.418 4.471 -4.57 0.391 4.18 7 H 1 0.7402 0.6134 0.2753 -0.589 0.7891 -0.1744 -0.3242 -0.0331 0.9454 -0.2374 -0.2305 0.468 -9.157 -8.891 18.049 -3.268 -3.173 6.44 -3.055 -2.966 6.02 8 N 14 0.7402 -0.624 0.2503 0.589 0.7814 0.2062 -0.3243 -0.0053 0.9459 -0.2374 -0.2305 0.4679 -9.156 -8.89 18.046 -3.267 -3.172 6.439 -3.054 -2.965 6.019 9 N 14 -0.3754 0.2736 0.8856 0.0356 0.959 -0.2812 0.9262 0.074 0.3697 -0.0057 -0.002 0.0076 -0.761 -0.263 1.025 -0.272 -0.094 0.366 -0.254 -0.088 0.342 10 C 13 -0.1937 -0.1942 0.9616 0.0391 0.9779 0.2054 0.9803 -0.0774 0.1819 -0.0052 -0.003 0.0082 -2.788 -1.587 4.375 -0.995 -0.566 1.561 -0.93 -0.53 1.459 11 H 1 -0.3752 -0.3115 0.873 -0.0363 0.9461 0.3219 0.9262 -0.0891 0.3663 -0.0057 -0.002 0.0076 -0.761 -0.264 1.025 -0.272 -0.094 0.366 -0.254 -0.088 0.342 12 C 13 -0.1939 0.1541 0.9688 -0.0394 0.9856 -0.1646 0.9802 0.0701 0.185 -0.0052 -0.003 0.0082 -2.786 -1.59 4.375 -0.994 -0.567 1.561 -0.929 -0.53 1.459 13 H 1 -0.5593 0.8119 -0.1675 -0.2719 0.0112 0.9623 0.7831 0.5837 0.2145 -0.0257 0.0022 0.0235 -13.702 1.17 12.532 -4.889 0.417 4.472 -4.571 0.39 4.18 14 H 1 -0.0063 0.1996 0.9798 -0.4181 0.8896 -0.1839 0.9084 0.4109 -0.0779 -0.0043 -0.0026 0.0069 -0.58 -0.346 0.926 -0.207 -0.124 0.331 -0.194 -0.115 0.309 15 C 13 -0.5142 0.7775 -0.3621 0.098 0.4727 0.8758 0.852 0.4148 -0.3193 -0.0025 -0.0014 0.0039 -0.331 -0.187 0.518 -0.118 -0.067 0.185 -0.11 -0.062 0.173 16 C 13 -0.4576 0.8243 -0.3333 -0.4285 0.1241 0.895 0.7791 0.5524 0.2965 -0.0018 -8.0E-4 0.0026 -0.247 -0.101 0.348 -0.088 -0.036 0.124 -0.083 -0.034 0.116 17 C 13 0.2736 0.1791 0.945 -0.3808 0.9224 -0.0645 0.8833 0.3422 -0.3205 -9.0E-4 -7.0E-4 0.0016 -0.127 -0.094 0.221 -0.045 -0.034 0.079 -0.042 -0.031 0.074 18 C 13 0.6049 -0.4037 0.6864 0.0456 0.8781 0.4763 0.795 0.2568 -0.5496 -0.0027 -0.0019 0.0046 -1.46 -1.011 2.472 -0.521 -0.361 0.882 -0.487 -0.337 0.824 19 H 1 -0.1155 0.0492 0.9921 -0.4845 0.8691 -0.0995 0.8671 0.4922 0.0765 -8.0E-4 -3.0E-4 0.0011 -0.105 -0.043 0.148 -0.038 -0.015 0.053 -0.035 -0.014 0.049 20 C 13 -0.5917 0.4728 0.653 -0.0921 0.765 -0.6374 0.8009 0.4373 0.4091 -0.0011 -9.0E-4 0.002 -0.589 -0.502 1.091 -0.21 -0.179 0.389 -0.196 -0.168 0.364 21 H 1 -0.5344 0.8422 0.0711 0.1592 0.0177 0.9871 0.8301 0.5388 -0.1436 -0.001 -3.0E-4 0.0013 -0.129 -0.043 0.172 -0.046 -0.015 0.061 -0.043 -0.014 0.057 22 C 13 0.5677 -0.1444 0.8105 -0.2548 0.9054 0.3397 0.7828 0.3994 -0.4772 -6.0E-4 -6.0E-4 0.0012 -0.336 -0.311 0.647 -0.12 -0.111 0.231 -0.112 -0.104 0.216 23 H 1 -0.286 0.1341 0.9488 -0.4658 0.8459 -0.2599 0.8374 0.5162 0.1795 -4.0E-4 -4.0E-4 8.0E-4 -0.228 -0.21 0.437 -0.081 -0.075 0.156 -0.076 -0.07 0.146 24 H 1 -0.5332 0.8383 -0.1139 0.0866 0.188 0.9783 0.8416 0.5117 -0.1728 -3.0E-4 -3.0E-4 7.0E-4 -0.184 -0.175 0.358 -0.065 -0.062 0.128 -0.061 -0.058 0.12 25 H 1 -0.0067 -0.2409 0.9705 0.4185 0.8808 0.2215 0.9082 -0.4077 -0.095 -0.0043 -0.0026 0.0069 -0.58 -0.346 0.927 -0.207 -0.124 0.331 -0.194 -0.115 0.309 26 C 13 0.5144 0.761 0.3953 0.097 -0.5097 0.8549 0.852 -0.4014 -0.336 -0.0025 -0.0014 0.0039 -0.331 -0.187 0.518 -0.118 -0.067 0.185 -0.111 -0.062 0.173 27 C 13 0.4569 0.8087 0.3704 -0.4302 -0.1635 0.8878 0.7785 -0.565 0.2732 -0.0018 -8.0E-4 0.0026 -0.247 -0.101 0.348 -0.088 -0.036 0.124 -0.082 -0.034 0.116 28 C 13 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3.05420 3.05539 3.05608 3.06487 3.07430 3.07547 3.07951 3.08256 3.09665 3.09825 3.11034 3.11199 3.11297 3.11581 3.12309 3.12323 3.12550 3.13209 3.13335 3.13784 3.14798 3.14950 3.15509 3.16055 3.16991 3.17263 3.17281 3.18023 3.18139 3.19287 3.19334 3.20342 3.20638 3.21339 3.22109 3.22777 3.23154 3.23615 3.23985 3.24013 3.24198 3.24645 3.25398 3.25555 3.26686 3.27151 3.27342 3.28639 3.28790 3.29439 3.29939 3.31254 3.31335 3.31511 3.32581 3.33658 3.34143 3.34381 3.35593 3.36063 3.36080 3.36164 3.36252 3.37441 3.38257 3.39081 3.39322 3.39674 3.40562 3.40908 3.41449 3.41894 3.42060 3.42745 3.42822 3.43510 3.43722 3.44061 3.45264 3.45765 3.46395 3.47820 3.47833 3.48578 3.49226 3.49595 3.49877 3.50788 3.50904 3.51513 3.51579 3.52995 3.53799 3.54278 3.54882 3.55172 3.56077 3.56524 3.57173 3.58283 3.58308 3.58949 3.59348 3.59424 3.59838 3.59980 3.61339 3.61562 3.61913 3.62605 3.62942 3.64231 3.64355 3.64634 3.65783 3.66573 3.66983 3.67440 3.67769 3.68063 3.69137 3.70381 3.71825 3.72371 3.73096 3.74334 3.74543 3.75146 3.75455 3.76129 3.76695 3.78855 3.78888 3.79868 3.79894 3.80197 3.80518 3.81225 3.81326 3.82558 3.82852 3.84319 3.84416 3.85199 3.85848 3.85956 3.86281 3.86869 3.86917 3.87353 3.87599 3.88092 3.89055 3.89337 3.90103 3.90333 3.90641 3.91076 3.91414 3.92169 3.92411 3.93142 3.93971 3.94003 3.96165 3.96977 3.97374 3.97546 3.98169 3.99262 3.99964 4.00690 4.01297 4.02797 4.03704 4.03724 4.04431 4.05352 4.05756 4.06150 4.06241 4.07781 4.07977 4.09043 4.09262 4.10164 4.10451 4.11239 4.11551 4.12280 4.13385 4.13391 4.13814 4.14631 4.15342 4.16660 4.17424 4.17567 4.18780 4.18876 4.20188 4.20764 4.20835 4.22088 4.22763 4.22869 4.23352 4.24341 4.25302 4.26006 4.26239 4.26844 4.27558 4.27970 4.28363 4.30043 4.30050 4.30373 4.31726 4.32339 4.32593 4.33335 4.33455 4.33979 4.34361 4.34453 4.35233 4.35579 4.35939 4.35981 4.36571 4.37015 4.37097 4.38561 4.38774 4.38934 4.40023 4.40718 4.41638 4.41919 4.42823 4.43557 4.44767 4.46833 4.46994 4.48176 4.48601 4.49538 4.50262 4.50539 4.51492 4.52135 4.53310 4.53545 4.55546 4.56301 4.57361 4.58327 4.58889 4.59896 4.61981 4.62571 4.63190 4.64028 4.64379 4.65879 4.67742 4.67843 4.69546 4.70330 4.71091 4.71106 4.72458 4.72789 4.74122 4.74512 4.74873 4.77425 4.77804 4.78291 4.78297 4.78680 4.79677 4.81006 4.81079 4.82010 4.82237 4.82508 4.83293 4.84577 4.84718 4.85343 4.85926 4.86491 4.86738 4.88025 4.89416 4.90528 4.91370 4.92009 4.92175 4.92513 4.95253 4.96326 4.96895 4.98964 4.99611 4.99965 5.02355 5.04694 5.04831 5.06041 5.06558 5.07246 5.07762 5.08327 5.08626 5.11249 5.13022 5.13543 5.15591 5.16296 5.17503 5.18082 5.18938 5.19455 5.21398 5.22184 5.24772 5.25352 5.26052 5.26264 5.26390 5.27361 5.28042 5.28810 5.30842 5.31387 5.34380 5.34633 5.36695 5.37769 5.37928 5.39258 5.40462 5.40468 5.40788 5.41982 5.42127 5.42706 5.44368 5.45540 5.46346 5.47339 5.47985 5.49174 5.50561 5.50970 5.50999 5.52464 5.54309 5.55456 5.55462 5.57497 5.58540 5.58599 5.59364 5.61559 5.62212 5.65093 5.66553 5.69197 5.69278 5.70655 5.71213 5.72467 5.72774 5.77824 5.78902 5.79237 5.79703 5.81215 5.81996 5.82399 5.83905 5.84113 5.87117 5.90175 5.93933 6.01459 6.01899 6.08352 6.09950 6.11997 6.12401 6.13244 6.14703 6.17775 6.22802 6.26423 6.26741 6.32564 6.40275 6.73148 6.73265 6.73442 15.96939 22.80189 22.85302 22.99517 23.20294 23.20702 23.28527 23.28561 23.31384 23.31387 23.36890 23.37517 23.42632 23.46555 23.50910 23.76351 23.79529 23.80541 24.15346 24.15933 33.35054 33.45361 2-A. 0.0011 -4.1024 -0.0829 4.1032 -118.9230 -143.7229 -123.2404 -0.0488 2.3741 -0.4242 9.7058 -15.0941 5.3884 -0.0488 2.3741 -0.4242 -0.0363 -69.4091 -0.5983 -0.1425 -68.5331 -1.4495 0.1754 -9.7267 -1.0026 4.0836 -9503.9824 -1639.0711 -1220.7935 0.6731 -27.9855 -1.1048 -5.7039 -29.6728 -2.6328 -1740.6138 -1649.4529 -451.5739 -1.8723 16.6626 1.3163 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 NSF 2025-07-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-871.6243005 S2=0.75803 S2-1=0. S2A=0.750048 RMSD=7.394e-09 Dipole=-0.0004395,-1.6139986,0.0326103 Quadrupole=7.216008,-11.2221197,4.0061117,0.0362762,1.7650802,0.3154105 PG=C01 [X(C19H22B1N2)] 0 -0.000105 1.408262 -0.029067 0 -0.650695 -0.762783 -0.174113 0 0.650496 -0.755142 0.203769 0 -1.32912 -1.59295 -0.345985 0 1.328901 -1.577659 0.409221 0 -0.000019 2.917071 -0.059349 0 0.998481 3.528612 0.249549 0 -1.05236 0.550766 -0.304375 0 1.052174 0.562592 0.280612 0 2.353737 1.016038 0.763435 0 2.502666 2.004422 0.304828 0 -2.354079 0.983803 -0.805112 0 -2.502977 1.990324 -0.387863 0 -0.998452 3.516094 -0.392064 0 3.447411 0.10227 0.230715 0 3.633328 0.024289 -1.156457 0 4.266048 -0.667011 1.059231 0 4.610023 -0.802224 -1.70049 0 2.993571 0.620321 -1.813189 0 5.249267 -1.497535 0.515652 0 4.146788 -0.625363 2.143168 0 5.423457 -1.568611 -0.862919 0 4.741399 -0.848365 -2.783788 0 5.88153 -2.091593 1.179237 0 6.192411 -2.217693 -1.287343 0 -3.447417 0.092722 -0.234621 0 -3.633702 0.073076 1.154558 0 -4.26519 -0.711301 -1.030318 0 -4.610117 -0.730429 1.73251 0 -2.994482 0.696567 1.785822 0 -5.248112 -1.518862 -0.452654 0 -4.145432 -0.715193 -2.114995 0 -5.422783 -1.531885 0.927625 0 -4.741903 -0.731052 2.816737 0 -5.879731 -2.140729 -1.090879 0 -6.191574 -2.162896 1.378748 0 -2.326428 1.105566 -2.325 0 -1.533364 1.809195 -2.613992 0 -2.117593 0.136004 -2.802594 0 -3.28412 1.488309 -2.705831 0 2.325389 1.20096 2.276922 0 1.532556 1.916464 2.535834 0 2.115633 0.252293 2.794384 0 3.283033 1.598793 2.64209