Gaussian 16 1-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 46 46 73 74 984 (5D, 7F) def2TZVPP 132 C1[X(C17H26BN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 243.0062999999999 0 2 AuxInfo=1/0/N:9,10,19,20,32,28,43,39,41,37,38,8,18,6,5,36,3,1,4,7/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46nBHC3NC3C3NCCCHHHHHHHCCCHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;;s4s5;s3s5;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s28;s28;s28;s6;s32;s32;s32;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:-.707,-1.2622,.4648;-.4468,-2.3101,1.0218;.4708,-.3333,.1416;.495,1.0424,.0301;2.5946,.3701,-.2479;1.7977,1.4751,-.2074;1.7757,-.7345,-.0488;-.5951,1.8787,.5524;-1.0263,2.9841,-.4071;-.2753,2.3792,1.9601;-1.4418,1.1926,.645;-1.151,2.59,-1.4256;-1.9979,3.3825,-.0809;-.3196,3.8248,-.4402;-.0283,1.531,2.6152;.5668,3.087,1.9758;-1.1528,2.8917,2.3809;2.1622,-2.1467,-.0266;2.7803,-2.5305,1.3151;3.0058,-2.5693,-1.2281;1.2034,-2.6745,-.1106;2.0949,-2.2736,2.1353;2.9681,-3.6139,1.3497;3.7383,-2.0161,1.488;2.5878,-2.1661,-2.1619;4.0567,-2.2599,-1.1484;2.9955,-3.6665,-1.3006;4.0653,.3032,-.496;4.5649,-.3788,.2059;4.3029,-.0324,-1.5169;4.5133,1.2956,-.3607;2.1829,2.8969,-.4483;1.7428,3.2801,-1.3817;1.8689,3.565,.3662;3.2728,2.9796,-.54;-2.2015,-.992,.0857;-2.5903,-.1956,-1.0152;-3.2469,-1.6009,.8135;-3.927,.0065,-1.349;-1.8154,.2656,-1.6356;-4.5864,-1.4013,.49;-2.9923,-2.2449,1.6602;-4.9362,-.591,-.5921;-4.1854,.6271,-2.2113;-5.3673,-1.8834,1.0841;-5.9865,-.4351,-.8496; /usr/local/CompChem/Gaussian/g16/g16 Output=61_NBO.log chk=61_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 45 46 11 1 12 14 12 12 14 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11.0093053 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 3 1 0 2 0 0 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 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 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 1110 A 984 A 1462 1110 1572.6859283841 46 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 -0.0422531257 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 0 0 243.0062999999999 AuxInfo=1/0/N:9,10,19,20,32,28,43,39,41,37,38,8,18,6,5,36,3,1,4,7/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46nBHC3NC3C3NCCCHHHHHHHCCCHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;;s4s5;s3s5;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s28;s28;s28;s6;s32;s32;s32;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:-.707,-1.2622,.4648;-.4468,-2.3101,1.0218;.4708,-.3334,.1416;.495,1.0424,.03;2.5946,.3701,-.2479;1.7977,1.4751,-.2074;1.7757,-.7345,-.0488;-.5951,1.8787,.5524;-1.0263,2.9841,-.4071;-.2753,2.3792,1.9601;-1.4418,1.1926,.645;-1.151,2.59,-1.4256;-1.9979,3.3825,-.081;-.3196,3.8248,-.4402;-.0283,1.531,2.6152;.5668,3.087,1.9758;-1.1528,2.8917,2.3809;2.1622,-2.1467,-.0266;2.7803,-2.5305,1.3151;3.0058,-2.5693,-1.2281;1.2034,-2.6745,-.1106;2.0949,-2.2736,2.1352;2.9681,-3.6139,1.3497;3.7383,-2.0161,1.488;2.5878,-2.1661,-2.1619;4.0567,-2.2599,-1.1484;2.9955,-3.6665,-1.3006;4.0653,.3032,-.496;4.5649,-.3788,.2059;4.3029,-.0324,-1.5169;4.5133,1.2956,-.3607;2.1828,2.8969,-.4483;1.7428,3.2801,-1.3817;1.8689,3.565,.3662;3.2728,2.9796,-.54;-2.2015,-.992,.0857;-2.5903,-.1956,-1.0152;-3.2469,-1.6009,.8135;-3.927,.0064,-1.349;-1.8154,.2657,-1.6356;-4.5864,-1.4013,.49;-2.9923,-2.2449,1.6602;-4.9362,-.591,-.5921;-4.1854,.6271,-2.2112;-5.3673,-1.8834,1.0841;-5.9865,-.4351,-.8496; 0.000000 1.214960 0.000000 1.534478 2.350450 0.000000 2.635363 3.620808 1.380487 0.000000 3.751420 4.248071 2.270881 2.222051 0.000000 3.770730 4.569145 2.270002 1.393027 1.363043 0.000000 2.589653 2.927191 1.378367 2.191788 1.389396 2.215473 0.000000 3.144134 4.217711 2.489666 1.469941 3.618141 2.542773 3.579331 0.000000 4.346612 5.514198 3.680734 2.505102 4.468674 3.208019 4.669870 1.525842 0.000000 3.959995 4.785330 3.349856 2.470911 4.141021 3.132507 4.235277 1.527875 2.556033 0.000000 2.568748 3.660799 2.498046 2.037633 4.215011 3.361616 3.814147 1.093677 2.118663 2.120876 0.000000 4.313978 5.522434 3.692216 2.687629 4.510480 3.379559 4.638295 2.174225 1.099213 3.503454 2.514853 0.000000 4.851499 6.002310 4.466728 3.420968 5.494879 4.249762 5.584907 2.151767 1.099635 2.853049 2.373088 1.775784 0.000000 5.181356 6.308005 4.272393 2.937062 4.523760 3.171400 5.032982 2.201861 1.098744 2.802344 3.060241 1.785181 1.772444 0.000000 3.589769 4.179515 3.137464 2.682430 4.052726 3.362185 3.934971 2.167337 3.498752 1.099776 2.448299 4.325474 3.817898 3.831641 0.000000 4.777102 5.573709 3.882289 2.823348 4.054405 2.979835 4.490475 2.199112 2.868193 1.100176 3.064981 3.842826 3.300831 2.677149 1.784360 0.000000 4.596162 5.422613 4.248749 3.414930 5.226129 4.172701 5.256379 2.163460 2.792337 1.099921 2.446166 3.818413 2.648691 3.085991 1.780727 1.777479 0.000000 3.042452 2.816565 2.485414 3.599054 2.563239 3.644634 1.464271 4.913499 6.052788 5.511094 4.958946 5.947345 6.919645 6.479897 5.030220 5.826349 6.493949 0.000000 3.806987 3.247932 3.396795 4.431639 3.300112 4.396431 2.468779 5.605059 6.918557 5.818719 5.668947 7.013276 7.729393 7.285588 5.106293 6.073855 6.782755 1.526303 0.000000 4.284880 4.129198 3.647160 4.575117 3.125694 4.342702 2.504063 5.993526 6.911754 6.739289 6.119000 6.628491 7.859861 7.250086 6.386661 6.943146 7.755138 1.527689 2.553478 0.000000 2.444472 2.034302 2.465975 3.786386 3.350169 4.193059 2.023534 4.940239 6.089215 5.658062 4.745779 5.914981 6.850965 6.683435 5.160725 6.160557 6.537718 1.097689 2.130770 2.123361 0.000000 3.415270 2.775148 3.221328 4.241168 3.594207 4.430534 2.690868 5.194606 6.621828 5.224654 5.171475 6.846196 7.324896 7.046501 4.383325 5.576404 6.106458 2.166656 1.099283 3.497055 2.449381 0.000000 4.452027 3.670068 4.296296 5.434991 4.308606 5.449133 3.415914 6.595607 7.910452 6.841764 6.561040 7.947214 8.698162 8.327491 6.086914 7.145644 7.769762 2.167133 1.100148 2.781643 2.475772 1.782162 0.000000 4.623488 4.221310 3.914220 4.690339 3.164714 4.339294 2.802873 5.901220 7.162041 5.970834 6.151479 7.321950 8.031882 7.368907 5.295313 6.028099 6.986258 2.189827 1.101030 2.866999 3.068392 1.784990 1.779132 0.000000 4.309607 4.400651 3.625780 4.413456 3.177338 4.207449 2.678408 5.818825 6.531839 6.771061 5.949528 6.094324 7.493019 6.878031 6.582757 6.985640 7.759523 2.177350 3.501347 1.099715 2.526412 4.326667 3.817345 3.829874 0.000000 5.127478 4.999410 4.270103 4.997917 3.140897 4.465294 2.956107 6.454468 7.340638 7.067506 6.735668 7.121642 8.344678 7.528357 6.724769 7.108340 8.132271 2.204598 2.787713 1.098338 3.064345 3.825098 3.042848 2.666731 1.787049 0.000000 4.754608 4.368389 4.423078 5.495168 4.190816 5.391322 3.413387 6.861190 7.823272 7.607911 6.861928 7.506877 8.724104 8.237087 7.175692 7.889388 8.589064 2.151057 2.859811 1.099642 2.368916 3.815229 2.650883 3.324384 1.777507 1.768585 0.000000 5.113624 5.430744 3.705674 3.683757 1.492987 2.568820 2.553284 5.030019 5.754913 5.402110 5.693949 5.770893 6.812991 5.624207 5.286249 5.108649 6.496588 3.137581 3.600172 3.148026 4.148004 4.176865 4.467038 3.069606 3.325037 2.644862 4.189372 0.000000 5.351692 5.432587 4.094814 4.314473 2.156127 3.356424 2.823289 5.642921 6.553321 5.840473 6.224351 6.644329 7.569696 6.476569 5.527145 5.579309 6.936804 2.992060 3.007415 3.047185 4.082884 3.662427 3.784649 2.237753 3.565089 2.372958 3.942259 1.098861 0.000000 5.526262 5.847519 4.186423 4.248362 2.165834 3.203736 3.005859 5.650280 6.223462 6.234242 6.259108 6.052321 7.309199 6.115968 6.186941 5.990687 7.314981 3.357663 4.071739 2.863852 4.308743 4.820463 4.777679 3.644633 2.812490 2.271104 3.868178 1.100675 1.776777 0.000000 5.871597 6.286143 4.387164 4.045144 2.133234 2.725853 3.422449 5.222034 5.791337 5.430525 6.040269 5.907053 6.843174 5.455229 5.434803 4.923674 6.493730 4.181971 4.522224 4.238230 5.174906 4.981749 5.423694 3.871145 4.351470 3.670233 5.273513 1.097184 1.768482 1.773396 0.000000 5.146140 6.015736 3.703121 2.552741 2.567925 1.492529 3.675914 3.123303 3.210552 3.480049 4.151804 3.487637 4.224882 2.668944 4.017387 2.919563 4.373889 5.061198 5.737801 5.582508 5.666826 5.780669 6.799961 5.505085 5.360370 5.531108 6.668176 3.205116 4.102709 3.770604 2.828873 0.000000 5.481214 6.466994 4.122525 2.925275 3.237142 2.154015 4.230231 3.342228 2.950485 4.006516 4.313532 2.975252 3.961785 2.331674 4.708632 3.562756 4.763694 5.609109 6.489354 5.986161 6.112543 6.583050 7.515919 6.345622 5.566239 6.008261 7.059100 3.878144 4.885926 4.188683 3.557524 1.100811 0.000000 5.472338 6.348955 4.147514 2.892020 3.333309 2.168279 4.320486 2.991570 3.052418 2.923064 4.082439 3.644255 3.896875 2.346744 3.576915 2.124808 3.693671 5.732669 6.235821 6.439226 6.292907 6.104893 7.328841 5.991802 6.304963 6.403821 7.506092 4.025707 4.779903 4.734107 3.559620 1.099209 1.775439 0.000000 5.902699 6.652563 4.392200 3.434222 2.712003 2.133107 4.034549 4.167290 4.301132 4.381810 5.179284 4.528346 5.306016 3.691829 4.790727 3.696389 5.303373 5.270319 5.834823 5.597799 6.036190 6.011745 6.865748 5.411735 5.438547 5.332613 6.695252 2.791588 3.674923 3.329851 2.099220 1.096954 1.771894 1.770530 0.000000 1.565316 2.385948 2.752881 3.378338 4.996918 4.708081 3.987810 3.322556 4.175324 4.311437 2.379628 4.027214 4.382366 5.198033 4.181716 5.279596 4.631510 4.515301 5.356957 5.597356 3.802958 4.929749 5.932745 6.188468 5.419159 6.503483 6.006958 6.425654 6.795189 6.767331 7.107801 5.884788 5.996792 6.116596 6.792156 0.000000 2.621978 3.635249 3.275308 3.484896 5.271809 4.764263 4.504041 3.277340 3.595375 4.565211 2.449999 3.162272 3.745195 4.653010 4.767040 5.448750 4.809499 5.231660 6.302804 6.082475 4.621134 6.016182 6.940722 7.044986 5.657743 6.961396 6.582527 6.694451 7.260957 6.913388 7.287874 5.715566 5.566935 5.994554 6.684615 1.413248 0.000000 2.585957 2.895983 3.984940 4.647895 6.255761 5.995999 5.169215 4.382694 5.238646 5.097647 3.330279 5.193321 5.214793 6.291197 4.838817 6.153977 5.198588 5.501100 6.119062 6.648516 4.670281 5.543842 6.554870 7.029995 6.573890 7.591153 6.906775 7.668706 7.930110 8.055496 8.365946 7.162685 7.317130 7.284073 8.082075 1.411878 2.397957 0.000000 3.907367 4.806119 4.655969 4.746485 6.623866 6.019286 5.895776 4.268717 4.262381 5.469443 3.399879 3.793015 4.089841 5.330947 5.765308 6.382654 5.471087 6.592632 7.649916 7.396823 5.919574 7.321320 8.242120 8.419999 6.915381 8.301497 7.836679 8.043158 8.641647 8.231699 8.595155 6.818770 6.547082 7.014066 7.831423 2.456104 1.392465 2.778983 0.000000 2.823956 3.945837 2.957034 2.952258 4.624352 4.069000 4.051458 2.979670 3.085788 4.446129 2.489980 2.426581 3.487829 4.041529 4.781642 5.164994 4.844329 4.922347 6.135598 5.607785 4.481383 5.996474 6.844353 6.768106 5.057468 6.410657 6.222439 5.990224 6.671926 6.126711 6.537455 4.931411 4.670335 5.335412 5.869900 2.166480 1.094630 3.395834 2.146659 0.000000 3.881939 4.271392 5.180506 5.657234 7.432983 7.036817 6.419612 5.166522 5.719383 5.919366 4.079371 5.603808 5.469083 6.810528 5.821614 6.993428 5.813343 6.809272 7.498287 7.871356 5.958458 6.935955 7.918695 8.406862 7.686764 8.838795 8.113101 8.872991 9.212621 9.215307 9.528982 8.073252 8.091845 8.145570 9.056541 2.453318 2.775569 1.392403 2.408051 3.869848 0.000000 2.759895 2.625111 4.237167 5.062138 6.456976 6.345904 5.285439 4.896747 5.956624 5.371598 3.905319 6.024053 5.973913 6.956736 4.894361 6.418389 5.503438 5.424390 5.789974 6.665229 4.574291 5.109413 6.123526 6.736737 6.764025 7.587933 6.829409 7.807188 7.918858 8.258913 8.541261 7.593776 7.886699 7.685070 8.449158 2.162009 3.393949 1.093794 3.872671 4.307031 2.149911 0.000000 4.410617 5.070958 5.462685 5.705575 7.599704 7.054236 6.735413 5.123918 5.301280 6.087676 4.113730 5.014178 4.968245 6.390291 6.235153 7.099653 5.939858 7.288863 8.181918 8.209417 6.501325 7.726970 8.682584 9.033584 7.845745 9.163333 8.536556 9.046361 9.536930 9.302110 9.638783 7.928873 7.760062 8.031201 8.952122 2.845837 2.416345 2.418562 1.395897 3.400376 1.396378 3.403951 0.000000 4.778083 5.749536 5.304619 5.206000 7.063249 6.366459 6.485779 4.700452 4.334829 5.979860 4.000649 3.698397 4.112813 5.320377 6.433729 6.794554 5.950837 7.263536 8.421817 7.930827 6.659744 8.169985 9.046545 9.135480 7.326703 8.797517 8.416074 8.433367 9.133602 8.542196 8.918461 6.986739 6.547547 7.206167 7.997034 3.439946 2.156812 3.872232 1.093364 2.465581 3.401778 4.965888 2.160843 0.000000 4.742097 4.939339 6.113502 6.636130 8.381194 8.017765 7.322983 6.099992 6.690343 6.698141 5.006438 6.639849 6.359182 7.770855 6.519743 7.791866 6.499597 7.615555 8.176543 8.713585 6.725118 7.545966 8.517336 9.115569 8.596516 9.692135 8.877097 9.810834 10.083822 10.183565 10.479484 9.066620 9.126640 9.086393 10.046804 3.437119 3.868781 2.156192 3.400919 4.963026 1.093238 2.470463 2.160022 4.308004 0.000000 5.503163 6.140530 6.533782 6.705771 8.639798 8.040840 7.809175 6.032129 6.040792 6.959365 5.053509 5.732874 5.574381 7.101314 7.167344 7.958291 6.698391 8.367111 9.270058 9.249898 7.566732 8.809021 9.753340 10.126053 8.845162 10.211987 9.556252 10.085122 10.604231 10.318925 10.652720 8.831854 8.592355 8.898681 9.873785 3.938428 3.408680 3.410382 2.164750 4.302014 2.165292 4.305791 1.092595 2.495257 2.494048 0.000000 C17H26BN2(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 0 0 243.0062999999999 AuxInfo=1/0/N:9,10,19,20,32,28,43,39,41,37,38,8,18,6,5,36,3,1,4,7/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46nBHC3NC3C3NCCCHHHHHHHCCCHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;;s4s5;s3s5;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s28;s28;s28;s6;s32;s32;s32;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:-.707,-1.2622,.4648;-.4468,-2.3101,1.0218;.4708,-.3334,.1416;.495,1.0424,.03;2.5946,.3701,-.2479;1.7977,1.4751,-.2074;1.7757,-.7345,-.0488;-.5951,1.8787,.5524;-1.0263,2.9841,-.4071;-.2753,2.3792,1.9601;-1.4418,1.1926,.645;-1.151,2.59,-1.4256;-1.9979,3.3825,-.081;-.3196,3.8248,-.4402;-.0283,1.531,2.6152;.5668,3.087,1.9758;-1.1528,2.8917,2.3809;2.1622,-2.1467,-.0266;2.7803,-2.5305,1.3151;3.0058,-2.5693,-1.2281;1.2034,-2.6745,-.1106;2.0949,-2.2736,2.1352;2.9681,-3.6139,1.3497;3.7383,-2.0161,1.488;2.5878,-2.1661,-2.1619;4.0567,-2.2599,-1.1484;2.9955,-3.6665,-1.3006;4.0653,.3032,-.496;4.5649,-.3788,.2059;4.3029,-.0324,-1.5169;4.5133,1.2956,-.3607;2.1828,2.8969,-.4483;1.7428,3.2801,-1.3817;1.8689,3.565,.3662;3.2728,2.9796,-.54;-2.2015,-.992,.0857;-2.5903,-.1956,-1.0152;-3.2469,-1.6009,.8135;-3.927,.0064,-1.349;-1.8154,.2657,-1.6356;-4.5864,-1.4013,.49;-2.9923,-2.2449,1.6602;-4.9362,-.591,-.5921;-4.1854,.6271,-2.2112;-5.3673,-1.8834,1.0841;-5.9865,-.4351,-.8496; 0.4906580 0.2353783 0.1823792 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= 1101 1101 1101 1101 1101 MxSgAt= 46 MxSgA2= 46. 1 open 1 0 1 -797.471409196020 -797.648648293843 -0.177239097823 -797.744266565333 -0.095618271490 -797.857861927076 -0.113595361743 -797.860882342353 -0.003020415277 -797.861358735650 -0.000476393297 -797.861476900629 -0.000118164980 -797.861526816068 -0.000049915438 -797.861547707843 -0.000020891775 -797.861562898517 -0.000015190673 -797.861554347015 0.000008551502 -797.861578370500 -0.000024023485 -797.861617957861 -0.000039587361 -797.861626407165 -0.000008449304 -797.861594321685 0.000032085480 -797.861577589207 0.000016732478 -797.861571029760 0.000006559447 -797.861326758558 0.000244271202 -797.861430081087 -0.000103322529 -797.861430399269 -0.000000318182 -797.861430410625 -0.000000011356 -797.861430415885 -0.000000005260 -797.861430419185 -0.000000003300 -797.861430421025 -0.000000001840 -797.861430421827 -0.000000000802 -797.861430422037 -0.000000000210 -797.861430422101 -0.000000000064 -797.861430422159 -0.000000000058 -797.861430422 28 0.7638 7.930705610235e+02 -4.994823469966e+03 1.831247803262e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570375810 LenY= 1569142600 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. 0.7638 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 45 46 B H C N C C N C C C H H H H H H H C C C H H H H H H H C H H H C H H H C C C C H C H C H H H 11 1 13 14 13 13 14 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.01032 -0.00782 -0.02850 0.02211 -0.00467 -0.00366 0.03351 0.00265 0.00151 0.00174 0.00023 -0.00004 0.00024 0.00018 -0.00012 -0.00008 0.00005 0.00060 0.00306 0.00398 -0.00032 -0.00007 0.00043 0.00031 -0.00007 -0.00001 -0.00012 -0.00099 0.00017 0.00082 0.00015 -0.00081 0.00086 0.00091 -0.00005 -0.02416 0.01249 0.01236 -0.00680 -0.00129 -0.00656 -0.00135 0.00669 0.00065 0.00064 -0.00145 14.79887 -34.96399 -32.04190 7.14223 -5.25512 -4.11828 10.82708 2.97763 1.69410 1.95992 1.03099 -0.17092 1.08828 0.79514 -0.55834 -0.34409 0.22875 0.67736 3.44404 4.47378 -1.44665 -0.32878 1.92014 1.39295 -0.29713 -0.04058 -0.55765 -1.11499 0.74871 3.64310 0.65367 -0.90747 3.83696 4.04584 -0.21209 -27.16054 14.03647 13.89908 -7.64317 -5.75446 -7.37821 -6.04909 7.52500 2.89932 2.86471 -6.48665 5.28061 -12.47602 -11.43335 2.54853 -1.87516 -1.46951 3.86337 1.06249 0.60450 0.69935 0.36788 -0.06099 0.38833 0.28372 -0.19923 -0.12278 0.08163 0.24170 1.22892 1.59636 -0.51620 -0.11732 0.68515 0.49704 -0.10602 -0.01448 -0.19898 -0.39786 0.26716 1.29995 0.23324 -0.32381 1.36912 1.44366 -0.07568 -9.69156 5.00856 4.95954 -2.72727 -2.05333 -2.63273 -2.15847 2.68511 1.03455 1.02220 -2.31460 4.93637 -11.66273 -10.68803 2.38239 -1.75292 -1.37371 3.61152 0.99323 0.56509 0.65376 0.34390 -0.05701 0.36301 0.26523 -0.18624 -0.11478 0.07630 0.22594 1.14881 1.49229 -0.48255 -0.10967 0.64049 0.46464 -0.09911 -0.01353 -0.18601 -0.37192 0.24974 1.21521 0.21804 -0.30270 1.27987 1.34955 -0.07075 -9.05978 4.68206 4.63624 -2.54949 -1.91948 -2.46111 -2.01776 2.51007 0.96711 0.95556 -2.16371 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 45 46 -0.136693 -0.024890 -0.040104 -0.144405 -0.004943 -0.014135 -0.129116 -0.003091 -0.000934 -0.007046 0.000528 -0.000730 -0.000266 -0.001277 -0.003646 -0.001265 -0.000725 0.009027 -0.001180 0.000770 0.006412 0.000775 0.000112 0.002217 0.000174 0.002045 0.000255 0.003188 0.003190 0.002122 0.002512 -0.000497 -0.000891 -0.000885 0.000104 0.033104 -0.045379 -0.045018 0.028805 0.000770 0.026948 -0.002107 -0.050871 0.003631 0.002153 0.006727 -0.052603 0.016484 -0.033738 -0.166061 -0.006531 -0.014680 -0.185182 0.009194 0.003726 -0.001788 0.004677 0.001688 0.001710 0.002837 0.002313 0.001855 0.001166 0.000730 -0.002580 -0.000970 0.002742 -0.001110 0.000924 -0.001177 -0.001211 -0.000860 0.000894 -0.000824 -0.001360 -0.001219 -0.001074 0.003188 0.002019 0.002588 0.001304 -0.028454 0.056940 0.047545 -0.025407 0.000078 -0.022498 0.001954 0.048573 -0.001971 -0.001403 -0.002386 0.189296 0.008406 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17.431 -8.373 -7.922 16.295 1 B 11 0.9889 0.1445 0.0356 -0.1058 0.5148 0.8507 -0.1046 0.845 -0.5244 -0.0257 0.003 0.0227 -13.735 1.617 12.117 -4.901 0.577 4.324 -4.581 0.54 4.042 2 H 1 0.7487 -0.6583 0.0782 0.6541 0.7142 -0.2491 0.1081 0.2376 0.9653 -0.0451 -0.0369 0.082 -6.051 -4.952 11.003 -2.159 -1.767 3.926 -2.018 -1.652 3.67 3 C 13 0.8428 -0.4489 -0.2969 0.4715 0.8819 0.005 0.2596 -0.1442 0.9549 -0.1822 -0.1759 0.3581 -7.028 -6.783 13.811 -2.508 -2.42 4.928 -2.344 -2.263 4.607 4 N 14 -0.4031 0.8637 -0.3027 0.8729 0.2634 -0.4108 0.275 0.4298 0.86 -0.0128 -0.0056 0.0184 -1.716 -0.75 2.466 -0.612 -0.267 0.88 -0.572 -0.25 0.822 5 C 13 -0.6617 0.749 -0.0343 0.7383 0.6429 -0.2042 0.1308 0.1604 0.9783 -0.019 -0.0116 0.0306 -2.551 -1.56 4.111 -0.91 -0.556 1.467 -0.851 -0.52 1.371 6 C 13 -0.0884 0.9959 -0.0214 0.9486 0.0776 -0.3069 0.304 0.0474 0.9515 -0.1865 -0.1795 0.3659 -7.192 -6.921 14.113 -2.566 -2.47 5.036 -2.399 -2.309 4.707 7 N 14 -0.1459 -0.1583 0.9766 0.9553 0.2342 0.1807 -0.2573 0.9592 0.117 -0.0064 -0.004 0.0104 -0.86 -0.536 1.396 -0.307 -0.191 0.498 -0.287 -0.179 0.466 8 C 13 -0.1131 0.1706 0.9788 0.9055 0.4231 0.0309 -0.4089 0.8899 -0.2024 -0.0031 -0.0022 0.0053 -0.421 -0.292 0.713 -0.15 -0.104 0.254 -0.141 -0.097 0.238 9 C 13 0.9892 0.1046 -0.1031 -0.119 0.9823 -0.1448 0.0861 0.1555 0.9841 -0.0072 -0.002 0.0092 -0.972 -0.269 1.241 -0.347 -0.096 0.443 -0.324 -0.09 0.414 10 C 13 0.2975 0.2675 0.9165 0.7786 0.4876 -0.3951 -0.5525 0.8311 -0.0632 -0.0058 -0.0024 0.0082 -3.088 -1.288 4.376 -1.102 -0.459 1.561 -1.03 -0.429 1.46 11 H 1 -0.2411 0.4176 0.876 0.8911 0.4529 0.0294 -0.3845 0.7877 -0.4813 -0.0024 -0.0015 0.0039 -1.291 -0.782 2.072 -0.461 -0.279 0.74 -0.431 -0.261 0.691 12 H 1 0.0343 0.0882 0.9955 0.8863 0.4576 -0.0711 -0.4618 0.8848 -0.0625 -0.0015 -0.001 0.0025 -0.78 -0.537 1.317 -0.278 -0.192 0.47 -0.26 -0.179 0.439 13 H 1 0.0568 0.1594 0.9856 0.9917 0.1047 -0.0741 -0.115 0.9817 -0.1521 -0.0017 -0.0013 0.003 -0.891 -0.711 1.603 -0.318 -0.254 0.572 -0.297 -0.237 0.535 14 H 1 0.9801 -0.1603 0.1173 -0.1937 -0.6389 0.7445 0.0444 0.7524 0.6572 -0.0037 -0.0019 0.0056 -1.992 -0.999 2.991 -0.711 -0.356 1.067 -0.665 -0.333 0.998 15 H 1 0.4337 -0.5375 0.7232 0.8724 0.0494 -0.4864 0.2257 0.8418 0.4903 -0.0021 -0.0014 0.0035 -1.123 -0.734 1.856 -0.401 -0.262 0.662 -0.374 -0.245 0.619 16 H 1 -0.2315 -0.6029 0.7635 0.8962 0.1732 0.4085 -0.3785 0.7788 0.5002 -0.0017 -0.0013 0.003 -0.884 -0.706 1.59 -0.315 -0.252 0.567 -0.295 -0.236 0.53 17 H 1 -0.0124 0.1847 0.9827 -0.2576 0.949 -0.1817 0.9662 0.2554 -0.0359 -0.0101 5.0E-4 0.0096 -1.36 0.067 1.293 -0.485 0.024 0.461 -0.454 0.022 0.431 18 C 13 0.3716 0.874 0.3132 0.8412 -0.1741 -0.512 0.3929 -0.4537 0.7999 -0.0053 -0.0023 0.0076 -0.717 -0.308 1.025 -0.256 -0.11 0.366 -0.239 -0.103 0.342 19 C 13 0.2523 0.8436 -0.4739 0.741 0.1465 0.6553 0.6223 -0.5165 -0.5882 -0.0043 -0.0039 0.0082 -0.581 -0.524 1.105 -0.207 -0.187 0.394 -0.194 -0.175 0.369 20 C 13 -0.064 -0.0888 0.994 0.5912 0.7991 0.1095 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1.66841 1.67101 1.67816 1.68276 1.68797 1.69563 1.69822 1.70357 1.71142 1.71275 1.72097 1.73072 1.73189 1.74073 1.74965 1.75428 1.75554 1.76466 1.77173 1.78099 1.78615 1.79154 1.80226 1.80701 1.82278 1.82832 1.84483 1.84970 1.86007 1.87025 1.87528 1.88474 1.89753 1.90460 1.92848 1.93043 1.94283 1.95523 1.95878 1.97460 1.97850 1.99471 2.00751 2.01053 2.03058 2.03428 2.04919 2.05389 2.06298 2.07212 2.08172 2.09986 2.10151 2.10839 2.11902 2.12748 2.13569 2.13978 2.14742 2.16184 2.17218 2.17674 2.20300 2.20802 2.21258 2.21934 2.22747 2.23539 2.24100 2.26094 2.27427 2.29062 2.30980 2.31309 2.31454 2.32368 2.34975 2.36017 2.36583 2.37455 2.38605 2.40256 2.41100 2.42029 2.42927 2.44389 2.46036 2.46952 2.47584 2.48035 2.49665 2.50071 2.50896 2.52055 2.52405 2.53247 2.53810 2.54583 2.54797 2.56147 2.58478 2.58780 2.60064 2.61725 2.61950 2.62495 2.62790 2.64384 2.65072 2.65329 2.65745 2.67133 2.67984 2.68894 2.69217 2.70198 2.71336 2.72596 2.73068 2.74036 2.74608 2.75738 2.76138 2.77229 2.77956 2.79821 2.80197 2.81297 2.81844 2.82438 2.83213 2.84152 2.84361 2.85479 2.85682 2.85907 2.86869 2.87043 2.87999 2.88586 2.89374 2.89712 2.90182 2.90460 2.91150 2.91461 2.91746 2.92742 2.93385 2.93869 2.94896 2.95736 2.96538 2.97343 2.97761 2.98418 2.98862 2.99994 3.00566 3.01263 3.01915 3.02459 3.03009 3.03682 3.04528 3.05107 3.05653 3.06426 3.06802 3.07154 3.07815 3.07895 3.08514 3.08749 3.09078 3.10665 3.11489 3.12040 3.12387 3.12864 3.13553 3.14065 3.14478 3.15133 3.15599 3.16082 3.16335 3.16810 3.17097 3.17182 3.17925 3.18439 3.19225 3.20161 3.20801 3.20873 3.21651 3.22408 3.23050 3.23299 3.23724 3.24328 3.24744 3.25067 3.25723 3.26513 3.27018 3.27266 3.28072 3.28643 3.28910 3.29191 3.29951 3.30764 3.31207 3.31849 3.32554 3.32733 3.33111 3.33488 3.33916 3.34522 3.35421 3.35781 3.36107 3.36613 3.37366 3.38502 3.39075 3.39682 3.40147 3.40686 3.42135 3.42260 3.43328 3.44051 3.44553 3.44944 3.45054 3.45642 3.46295 3.46743 3.47174 3.47568 3.48467 3.48927 3.49093 3.50365 3.51425 3.51945 3.52262 3.53092 3.53373 3.54319 3.54609 3.54786 3.55776 3.56089 3.57322 3.57448 3.57618 3.59055 3.59296 3.59458 3.59850 3.59911 3.60802 3.61336 3.61793 3.61974 3.62848 3.62860 3.64244 3.64493 3.65860 3.65924 3.66862 3.66995 3.67834 3.69309 3.69742 3.69958 3.70814 3.70955 3.71315 3.71841 3.72358 3.73090 3.73697 3.73990 3.75563 3.76245 3.76753 3.77213 3.78159 3.78605 3.79387 3.80168 3.80658 3.80886 3.81452 3.82317 3.83707 3.84082 3.84748 3.85378 3.86593 3.87133 3.87533 3.88058 3.88368 3.88998 3.89931 3.91486 3.91922 3.92799 3.93222 3.94032 3.94123 3.94875 3.95115 3.96142 3.96289 3.97217 3.97555 3.97931 3.98478 3.99235 3.99643 4.00544 4.01170 4.01568 4.02856 4.03700 4.04069 4.04584 4.05231 4.05872 4.06328 4.06933 4.07781 4.07853 4.08718 4.09104 4.09265 4.10049 4.10438 4.11407 4.12101 4.12697 4.13001 4.13502 4.14034 4.14256 4.15239 4.15468 4.15946 4.16810 4.17284 4.17580 4.18028 4.18805 4.19009 4.19937 4.20407 4.20984 4.21955 4.22521 4.22793 4.22968 4.23052 4.23904 4.24632 4.25535 4.25842 4.26680 4.27310 4.28034 4.28607 4.29327 4.29473 4.30266 4.30863 4.31537 4.31961 4.32418 4.32566 4.33223 4.33954 4.34817 4.34983 4.36521 4.37444 4.37652 4.37952 4.38991 4.39144 4.39919 4.40329 4.40658 4.41044 4.42081 4.42660 4.43008 4.43844 4.44316 4.45095 4.45845 4.46810 4.47613 4.47708 4.48707 4.49501 4.50513 4.50991 4.52123 4.53173 4.54210 4.55495 4.56803 4.58203 4.58377 4.60570 4.61210 4.62028 4.62490 4.64243 4.64448 4.66071 4.67296 4.68386 4.68743 4.69497 4.70964 4.71208 4.72181 4.73477 4.73879 4.75188 4.75315 4.75706 4.76951 4.77320 4.77747 4.78544 4.79669 4.80579 4.81623 4.82020 4.82729 4.83234 4.83923 4.84354 4.84978 4.85345 4.86450 4.87174 4.87653 4.87724 4.88716 4.89141 4.89442 4.90571 4.90716 4.91685 4.93083 4.94334 4.95137 4.96531 4.98455 4.99296 5.00070 5.01071 5.02048 5.02772 5.03867 5.04574 5.06489 5.07160 5.08628 5.09555 5.10379 5.10922 5.12561 5.14046 5.15748 5.17542 5.18738 5.19156 5.19878 5.20493 5.22568 5.22668 5.25169 5.26238 5.26929 5.27863 5.28483 5.29588 5.29916 5.30771 5.31170 5.32755 5.33434 5.34081 5.34562 5.37022 5.37961 5.38408 5.38551 5.39271 5.40357 5.40740 5.41232 5.42048 5.42280 5.42797 5.43200 5.43697 5.44036 5.44485 5.44692 5.45265 5.45596 5.46280 5.47012 5.47689 5.48543 5.49069 5.49705 5.50204 5.52464 5.54504 5.55057 5.56192 5.56735 5.57618 5.58222 5.59113 5.60699 5.61734 5.63105 5.63848 5.64661 5.65607 5.65920 5.67770 5.68993 5.70513 5.72084 5.72807 5.74429 5.75230 5.76048 5.77001 5.78076 5.78300 5.80127 5.80815 5.82501 5.83947 5.84630 5.85615 5.86338 5.87944 5.88705 5.91502 5.92658 5.95213 6.00543 6.03772 6.06161 6.10921 6.13421 6.15350 6.21396 6.27104 6.31289 6.41866 6.51964 6.73128 15.99914 22.82038 22.90160 23.16683 23.26936 23.29977 23.35993 23.38186 23.41117 23.48278 23.61790 23.65464 23.68031 23.70463 23.79392 23.80670 23.86125 24.06505 33.38530 33.46110 2-A. 4.8429 2.6167 -0.4366 5.5219 -117.0890 -118.0899 -124.4535 -4.7682 -2.1714 -1.3574 2.7885 1.7876 -4.5760 -4.7682 -2.1714 -1.3574 53.4056 21.3126 -5.1988 30.1072 7.3888 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 AIMARA 2024-10-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-797.8614304 S2=0.763796 S2-1=0. S2A=0.750164 RMSD=5.825e-09 Dipole=1.9053495,1.0294814,-0.1717667 Quadrupole=2.0731546,1.3290086,-3.4021633,-3.545054,-1.6143877,-1.0091607 PG=C01 [X(C17H26B1N2)] 0 -0.70704 -1.262176 0.46485 0 -0.446836 -2.310133 1.021812 0 0.470838 -0.333352 0.141569 0 0.495027 1.042411 0.030049 0 2.594605 0.370084 -0.247906 0 1.797671 1.475137 -0.207419 0 1.775712 -0.734542 -0.048813 0 -0.595135 1.878747 0.552367 0 -1.026252 2.984105 -0.407068 0 -0.275303 2.379173 1.96009 0 -1.441792 1.19265 0.644954 0 -1.150963 2.590032 -1.425608 0 -1.997925 3.382473 -0.080951 0 -0.319575 3.824789 -0.440195 0 -0.028305 1.531013 2.615165 0 0.566823 3.086962 1.975801 0 -1.152838 2.891719 2.380868 0 2.162202 -2.146712 -0.02664 0 2.780313 -2.530479 1.315099 0 3.005842 -2.569314 -1.228103 0 1.203378 -2.674465 -0.110637 0 2.094891 -2.273623 2.135248 0 2.968137 -3.613924 1.349668 0 3.738341 -2.016123 1.48798 0 2.587783 -2.166062 -2.161906 0 4.056671 -2.259866 -1.14844 0 2.995499 -3.666518 -1.300552 0 4.065319 0.303242 -0.495984 0 4.564893 -0.378831 0.205941 0 4.30293 -0.032429 -1.51694 0 4.513286 1.295628 -0.360675 0 2.182849 2.89685 -0.448279 0 1.742831 3.280073 -1.381719 0 1.86891 3.564958 0.366174 0 3.272822 2.979615 -0.540017 0 -2.201506 -0.99199 0.085659 0 -2.590296 -0.19562 -1.015208 0 -3.246895 -1.600905 0.813521 0 -3.926965 0.006447 -1.34904 0 -1.815374 0.265653 -1.635641 0 -4.586403 -1.40132 0.489993 0 -2.992308 -2.244895 1.660189 0 -4.93622 -0.591016 -0.592092 0 -4.185417 0.627126 -2.211249 0 -5.367309 -1.883366 1.08412 0 -5.986519 -0.435113 -0.849637