Gaussian 16 20-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 30 30 45 45 480 (5D, 7F) def2TZVP 84 C1[X(C9H18BN2)] UwB97XD def2TZVP SP #p UwB97XD/Def2TZVP scrf=(cpcm,solvent=acetonitrile) scf=(xqc,maxcon=128,maxcyc=32,conver=8) pop=nbo7 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 0 146.9207 AuxInfo=1/0/N:1;2;3;11;12;13;17;21;25;8;4;5;6;7;9;10;14;15;16;18;19;20;22;23;24;26;27;28;29;30/rA:30nC0C0C0N0N0H0H0B0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5014,1.1744,.0553;2.4779,1.5495,-1.9008;1.218,2.089,-1.9497;.64,1.8562,-.7464;2.6357,.9964,-.6733;.7193,2.6141,-2.7581;3.2595,1.5305,-2.6547;1.202,.6896,1.4965;.1347,.9285,1.9853;2.0234,.0765,2.1115;-.7524,2.2363,-.4041;3.8982,.3233,-.2705;3.6865,-1.1683,-.0405;4.6675,-1.6473,.0826;3.0964,-1.3691,.863;3.1852,-1.6289,-.9032;4.5785,1.0559,.8795;4.0269,.9506,1.8228;5.5803,.6291,1.0243;4.6901,2.1246,.6495;-1.7138,1.1722,-.9203;-1.4722,.185,-.5017;-2.7382,1.4331,-.6211;-1.6809,1.1078,-2.0181;-1.0679,3.6368,-.9106;-2.0435,3.9407,-.5082;-.3153,4.3621,-.5715;-1.1376,3.677,-2.0074;-.7846,2.2516,.6905;4.5331,.4366,-1.1594; g16 /usr/local/gaussian16c01/g16/l1.exe "/scr/bastian/Gau-265806.inp" -scrdir="/scr/bastian/" chk=1b-07_bh2_plus_nbo.chk nproc=10 mem=400MW #p UwB97XD/Def2TZVP scrf=(cpcm,solvent=acetonitrile) scf=(xqc,maxcon=1 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2101,72=2,74=-58,116=2/1,2,3 4//1 5/5=2,6=8,7=32,8=3,13=1,38=5,53=2,85=128/2,8 6/7=2,8=2,9=2,10=2,28=1,40=1,113=1,114=1,124=3103/1,12 99/5=1,9=1/99 Molecule Name 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 12 12 12 14 14 1 1 11 1 1 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 1.0078250 1.0078250 0 0 0 2 2 1 1 3 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 (Enter /usr/local/gaussian16c01/g16/l101.exe) 0.10000e-02 0.10000e-05 F 540 A 480 A 756 540 729.4942401959 30 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 -0.0236797805 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.218207 0.000000 2.221930 1.371342 0.000000 1.360030 2.191885 1.355095 0.000000 1.359791 1.355575 2.198343 2.174232 0.000000 3.255739 2.227301 1.085341 2.151196 3.261270 0.000000 3.249868 1.086136 2.230816 3.257211 2.144824 2.763632 0.000000 1.549776 3.729471 3.719589 2.589932 2.618685 4.694561 4.708791 0.000000 2.377626 4.580109 4.243176 2.928831 3.650654 5.067814 5.626344 1.197977 0.000000 2.388633 4.298170 4.603468 3.639863 2.995962 5.643831 5.133977 1.195259 2.075829 0.000000 2.533435 3.625733 2.508589 1.483337 3.617803 2.801743 4.653844 3.134429 2.864705 4.324111 0.000000 2.564231 2.485741 3.622288 3.632145 1.486411 4.641296 2.747618 3.244390 4.429329 3.041306 5.030465 0.000000 3.204995 3.508227 4.510876 4.350495 2.488076 5.522311 3.781420 3.462190 4.595177 2.991075 5.605951 1.523979 0.000000 4.241025 4.352838 5.476136 5.402008 3.418829 6.466569 4.424078 4.412384 5.549830 3.752163 6.685291 2.144601 1.098573 0.000000 3.108994 4.066849 4.837146 4.361956 2.857979 5.884645 4.561563 2.868484 3.912837 2.190865 5.423793 2.189029 1.097665 1.776112 0.000000 3.407654 3.405499 4.334411 4.318326 2.691991 5.246345 3.613096 3.881564 4.918192 3.653230 5.540075 2.172445 1.098878 1.780219 1.787365 0.000000 3.187716 3.519443 4.512719 4.335428 2.487830 5.527529 3.802026 3.451831 4.581029 3.000825 5.608844 1.523838 2.566960 2.819589 2.842071 3.511018 0.000000 3.090646 4.077173 4.839187 4.346528 2.857982 5.890003 4.579597 2.855603 3.895650 2.204812 5.427148 2.189066 2.842123 3.191780 2.677317 3.846164 1.097737 0.000000 4.227719 4.362162 5.477734 5.389629 3.418722 6.471169 4.442197 4.404098 5.537857 3.760159 6.687790 2.144639 2.819805 2.627177 3.191983 3.814491 1.098545 1.775969 0.000000 3.379882 3.424731 4.337364 4.292362 2.691340 5.255341 3.649240 3.865685 4.895584 3.666483 5.544694 2.172138 3.510913 3.814257 3.845945 4.331730 1.098851 1.787391 1.780248 0.000000 3.360047 4.321345 3.239759 2.457338 4.360068 3.372973 5.279274 3.817919 3.452392 4.935536 1.524132 5.713004 5.951098 7.048136 5.725134 5.643294 6.545707 6.366324 7.568449 6.661997 0.000000 3.183013 4.407030 3.599858 2.704405 4.190718 3.974243 5.369763 3.376239 3.052866 4.365752 2.176046 5.377160 5.353115 6.433789 5.014952 5.014202 6.267104 6.019085 7.229364 6.562101 1.099184 0.000000 4.300997 5.371967 4.224572 3.406842 5.391788 4.232741 6.333813 4.534559 3.911653 5.655064 2.153021 6.737673 6.955576 8.051491 6.640545 6.673887 7.478449 7.209125 8.517674 7.567833 1.098540 1.781728 0.000000 3.798825 4.183788 3.061223 2.750233 4.522597 2.928744 4.999155 4.565023 4.399564 5.642659 2.177260 5.898865 6.156344 7.232237 6.104023 5.693104 6.897766 6.881632 7.887404 6.981418 1.100235 1.787402 1.781971 0.000000 3.687557 4.232023 2.949798 2.472789 4.554642 2.766486 5.119120 4.430961 4.143362 5.600459 1.522392 6.004345 6.815474 7.861458 6.748837 6.768782 6.461244 6.375325 7.549132 6.154354 2.547863 3.499376 2.780317 2.828113 0.000000 4.531760 5.300954 4.018049 3.406375 5.530928 3.801983 6.207971 5.012281 4.476146 6.191540 2.140827 6.960397 7.691163 8.752824 7.516231 7.649550 7.355218 7.157170 8.452142 7.069732 2.818345 3.798923 2.604543 3.230563 1.098203 0.000000 3.722237 4.180877 3.068873 2.687589 4.477365 2.984487 5.013716 4.479622 4.304598 5.570869 2.176805 5.844404 6.847051 7.833811 6.822385 6.946618 6.081608 6.018833 7.158251 5.617119 3.500456 4.334932 3.801617 3.814202 1.098862 1.779997 0.000000 4.181164 4.196318 2.841503 2.839935 4.816938 2.267465 4.935708 5.164893 5.011421 6.318262 2.189634 6.294742 7.114568 8.149486 7.185339 6.932369 6.919387 6.983962 7.975650 6.590246 2.790657 3.817462 3.085297 2.626008 1.099731 1.771355 1.790889 0.000000 2.605683 4.225077 3.317812 2.061691 3.890176 3.779713 5.297643 2.652578 2.066875 3.825548 1.095273 5.154674 5.676303 6.730167 5.310484 5.775519 5.497967 5.111264 6.576910 5.476334 2.150204 2.482928 2.491346 3.073854 2.136077 2.423895 2.503489 3.071680 0.000000 3.348263 2.451977 3.787422 4.164372 2.037134 4.673576 2.248177 4.267767 5.429239 4.138421 5.634300 1.098182 2.131750 2.429615 3.068337 2.479671 2.131379 3.068187 2.429431 2.479075 6.294651 6.046418 7.358932 6.308873 6.455596 7.480296 6.265967 6.586036 5.915564 0.000000 C9H18BN2(1+) 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 0 146.9207 AuxInfo=1/0/N:1;2;3;11;12;13;17;21;25;8;4;5;6;7;9;10;14;15;16;18;19;20;22;23;24;26;27;28;29;30/rA:30nC0C0C0N0N0H0H0B0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1303,.445,.2005;-.4794,-1.6461,-.4521;.8753,-1.4577,-.3521;1.069,-.1791,.0529;-1.0782,-.4785,-.1121;1.6879,-2.1516,-.5419;-1.0427,-2.5298,-.7374;-.3334,1.9241,.6162;.6249,2.6045,.8483;-1.4336,2.3843,.6966;2.4029,.4443,.2326;-2.5568,-.3262,-.1039;-3.0216,.664,-1.1649;-4.1166,.6125,-1.2375;-2.7476,1.6974,-.9164;-2.5998,.4099,-2.1473;-3.0812,-.0501,1.3;-2.8099,.9528,1.6546;-4.1775,-.1183,1.2852;-2.7001,-.795,2.0123;2.9231,.9346,-1.1136;2.2243,1.6496,-1.5704;3.8878,1.4394,-.9676;3.0745,.0955,-1.8089;3.3534,-.5124,.9389;4.2727,.033,1.1905;2.9144,-.8944,1.8711;3.6389,-1.3618,.3014;2.2314,1.3046,.8884;-2.9094,-1.323,-.4009; 1.8785977 0.5549566 0.5178475 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= 536 536 536 536 536 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -487.751367107529 -487.884571703522 -0.133204595993 -487.988099861184 -0.103528157662 -488.026426884869 -0.038327023685 -488.028241664079 -0.001814779210 -488.028378632858 -0.000136968779 -488.028401903082 -0.000023270224 -488.028408232809 -0.000006329727 -488.028408929791 -0.000000696982 -488.028408989738 -0.000000059948 -488.028408995845 -0.000000006106 -488.028408996605 -0.000000000761 -488.028408996738 -0.000000000132 -488.028408997 13 -0.0000 4.850741649940e+02 -2.574485658962e+03 8.719125245562e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 419430400 LenX= 418836090 LenY= 418543950 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. -0.0000 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 C C C N N H H B H H C C C H H H C H H H C H H H C H H H H H 13 13 13 14 14 1 1 11 1 1 13 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 1 1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 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 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.4815 0.8016 0.3543 0.0488 -0.3791 0.9241 0.8751 0.4622 0.1434 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 1 C 13 0.99 -0.0586 0.128 0.1184 0.8383 -0.5321 -0.0761 0.542 0.8369 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 2 C 13 -0.0054 -0.2334 0.9724 0.3481 0.9111 0.2206 0.9374 -0.3397 -0.0763 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 3 C 13 -0.1748 -0.1175 0.9776 -0.4402 0.8974 0.0292 0.8807 0.4252 0.2086 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 4 N 14 0.8606 -0.4922 -0.1308 -0.0198 -0.2889 0.9571 0.5089 0.8212 0.2584 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 5 N 14 -0.0436 -0.3837 0.9224 0.7258 0.6223 0.2932 0.6866 -0.6822 -0.2514 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 6 H 1 0.8859 -0.3969 -0.24 0.0781 -0.3823 0.9207 0.4572 0.8344 0.3077 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 7 H 1 0.0767 0.8787 0.4712 -0.2386 -0.4427 0.8643 0.9681 -0.1787 0.1757 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 8 B 11 0.6922 0.6788 0.2451 -0.2135 -0.1318 0.968 -0.6894 0.7224 -0.0537 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 9 H 1 0.8079 0.554 -0.2012 0.3033 -0.098 0.9478 -0.5053 0.8267 0.2472 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 10 H 1 0.1946 0.7228 0.6631 0.9422 0.0502 -0.3313 -0.2727 0.6892 -0.6713 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 C 13 -0.6314 0.6365 -0.443 -0.2067 0.4125 0.8872 0.7474 0.6518 -0.1289 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 C 13 0.5385 -0.4211 0.7299 -0.3875 0.6454 0.6582 0.7483 0.6373 -0.1844 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 13 C 13 0.8542 0.5017 0.1367 -0.3187 0.2973 0.9 -0.4109 0.8123 -0.4138 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 14 H 1 0.4916 0.854 0.1703 -0.6423 0.2235 0.7332 0.5881 -0.4697 0.6584 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 H 1 0.6343 -0.6229 -0.4579 0.7012 0.713 0.0015 0.3256 -0.322 0.889 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 H 1 0.3179 0.7142 0.6236 0.6986 -0.6211 0.3552 -0.641 -0.3227 0.6964 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 17 C 13 0.8464 0.4927 0.2023 -0.239 0.6908 -0.6824 -0.476 0.5292 0.7024 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 18 H 1 -0.5934 0.6221 -0.5108 0.4079 0.7794 0.4755 -0.6939 -0.0738 0.7162 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 H 1 0.7379 0.0657 0.6717 -0.6329 0.4132 0.6548 0.2345 0.9083 -0.3465 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 20 H 1 -0.2626 -0.3787 0.8875 0.7306 -0.6789 -0.0735 0.6304 0.6291 0.4549 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 C 13 0.7804 -0.6244 -0.0343 0.5958 0.7257 0.3441 -0.19 -0.289 0.9383 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 22 H 1 0.7388 0.2554 0.6237 -0.4036 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0.65874 0.66277 0.67489 0.69082 0.69664 0.71031 0.72744 0.72887 0.74091 0.74531 0.76582 0.76803 0.78653 0.82158 0.82582 0.83017 0.85107 0.85849 0.86456 0.88396 0.88775 0.90083 0.90642 0.92684 0.93495 0.93876 0.94419 0.96361 0.97704 0.99213 1.00731 1.01157 1.02267 1.02437 1.04283 1.04695 1.05229 1.06393 1.08612 1.09587 1.10521 1.11165 1.11477 1.13387 1.13568 1.14773 1.17378 1.20263 1.21681 1.22480 1.23075 1.23768 1.24067 1.26038 1.26713 1.29568 1.30251 1.31816 1.34264 1.34518 1.35178 1.36487 1.38358 1.41228 1.42660 1.44388 1.48068 1.48963 1.53049 1.55345 1.55845 1.56881 1.57570 1.58305 1.58957 1.60250 1.60839 1.61918 1.63116 1.63342 1.63773 1.64018 1.64739 1.65065 1.65925 1.67806 1.68098 1.68783 1.69402 1.69862 1.70805 1.72655 1.73612 1.74967 1.75684 1.76850 1.77472 1.78386 1.79378 1.80695 1.81830 1.83132 1.84649 1.85387 1.87016 1.88513 1.88738 1.91532 1.92164 1.92826 1.94905 1.96099 1.96636 1.99543 2.00004 2.00456 2.01303 2.02386 2.03927 2.06000 2.06107 2.08231 2.10712 2.11369 2.13481 2.16247 2.17208 2.18183 2.19102 2.20592 2.20914 2.22718 2.25005 2.25711 2.26612 2.28432 2.29253 2.30435 2.32153 2.33942 2.35682 2.36575 2.37299 2.38028 2.38628 2.40303 2.41281 2.41647 2.41944 2.42883 2.44448 2.45591 2.45785 2.46535 2.47325 2.48175 2.49440 2.51203 2.52224 2.53142 2.54667 2.54692 2.57351 2.59317 2.60014 2.62393 2.62967 2.64288 2.64897 2.66145 2.66436 2.66943 2.67047 2.68428 2.69999 2.71428 2.71964 2.73703 2.74300 2.75455 2.75767 2.77207 2.78032 2.79602 2.80273 2.82525 2.84539 2.86219 2.87949 2.89335 2.89945 2.90744 2.94482 2.95511 2.96036 2.97512 2.99255 3.00258 3.00871 3.01488 3.03164 3.06452 3.07186 3.08355 3.09614 3.10070 3.12018 3.13290 3.14709 3.15173 3.16882 3.17976 3.18551 3.19310 3.20093 3.21202 3.21820 3.24564 3.25537 3.26218 3.27084 3.28048 3.28682 3.29595 3.31252 3.32214 3.33387 3.34287 3.36346 3.37043 3.37581 3.37939 3.39372 3.40835 3.41844 3.42291 3.43359 3.45297 3.45717 3.46820 3.47703 3.48278 3.50384 3.51421 3.52738 3.55395 3.55980 3.57353 3.59988 3.60665 3.61250 3.62512 3.63371 3.64427 3.64747 3.67116 3.69802 3.71232 3.72272 3.73323 3.74571 3.75399 3.79296 3.79917 3.81572 3.82976 3.86385 3.89715 3.92368 3.95161 3.96327 4.01558 4.03531 4.05680 4.06088 4.06774 4.08639 4.10175 4.10811 4.12313 4.13863 4.15655 4.16950 4.19485 4.23254 4.24814 4.30339 4.35411 4.37007 4.37376 4.41601 4.43664 4.44022 4.44670 4.45448 4.46496 4.48333 4.48906 4.51669 4.55967 4.59304 4.63209 4.64723 4.65878 4.69372 4.74350 4.80752 4.83021 4.86539 4.88503 4.90353 4.93834 4.96366 4.97884 5.00629 5.01927 5.11727 5.12506 5.15738 5.25763 5.30114 5.30851 5.33125 5.34977 5.42646 5.43036 5.50363 5.51589 5.62384 5.64945 5.80230 5.88403 5.89507 5.97808 6.08822 6.19613 6.26677 14.92703 22.43864 22.43991 22.46150 22.48186 22.53522 22.76572 22.78261 22.99180 23.22991 33.16508 33.18388 -14.55433 -14.55377 -10.38932 -10.36652 -10.36542 -10.36398 -10.36183 -10.29619 -10.29482 -10.29423 -10.29408 -6.89676 -1.19846 -1.08425 -0.94779 -0.90517 -0.89895 -0.80926 -0.80823 -0.79175 -0.76660 -0.72144 -0.70687 -0.64897 -0.61515 -0.60919 -0.59535 -0.58562 -0.56676 -0.55447 -0.54441 -0.53786 -0.50702 -0.49537 -0.49185 -0.48641 -0.48396 -0.48148 -0.46810 -0.46162 -0.45263 -0.44541 -0.43055 -0.40869 -0.37017 -0.04920 0.06285 0.08472 0.09708 0.11103 0.11898 0.13564 0.14068 0.14931 0.15005 0.15443 0.15641 0.16413 0.16759 0.17120 0.18169 0.18785 0.19111 0.19345 0.20137 0.20886 0.21047 0.21484 0.21780 0.22417 0.23076 0.24403 0.24898 0.25195 0.26024 0.26694 0.26991 0.27846 0.28911 0.29279 0.30625 0.30854 0.31513 0.32919 0.33145 0.33458 0.33974 0.36027 0.36963 0.37663 0.37849 0.38499 0.39248 0.39942 0.40503 0.40957 0.42913 0.44010 0.44024 0.44654 0.46430 0.46738 0.47233 0.47410 0.48559 0.48967 0.49604 0.49802 0.50147 0.51399 0.51483 0.51585 0.52386 0.52637 0.53117 0.53313 0.53685 0.54228 0.54925 0.55894 0.56273 0.56663 0.58079 0.58356 0.59154 0.60314 0.60830 0.62045 0.63674 0.63845 0.65123 0.65874 0.66277 0.67489 0.69082 0.69664 0.71031 0.72744 0.72887 0.74091 0.74531 0.76582 0.76803 0.78653 0.82158 0.82582 0.83017 0.85107 0.85849 0.86456 0.88396 0.88775 0.90083 0.90642 0.92684 0.93495 0.93876 0.94419 0.96361 0.97704 0.99213 1.00731 1.01157 1.02267 1.02437 1.04283 1.04695 1.05229 1.06393 1.08612 1.09587 1.10521 1.11165 1.11477 1.13387 1.13568 1.14773 1.17378 1.20263 1.21681 1.22480 1.23075 1.23768 1.24067 1.26038 1.26713 1.29568 1.30251 1.31816 1.34264 1.34518 1.35178 1.36487 1.38358 1.41228 1.42660 1.44388 1.48068 1.48963 1.53049 1.55345 1.55845 1.56881 1.57570 1.58305 1.58957 1.60250 1.60839 1.61918 1.63116 1.63342 1.63773 1.64018 1.64739 1.65065 1.65925 1.67806 1.68098 1.68783 1.69402 1.69862 1.70805 1.72655 1.73612 1.74967 1.75684 1.76850 1.77472 1.78386 1.79378 1.80695 1.81830 1.83132 1.84649 1.85387 1.87016 1.88513 1.88738 1.91532 1.92164 1.92826 1.94905 1.96099 1.96636 1.99543 2.00004 2.00456 2.01303 2.02386 2.03927 2.06000 2.06107 2.08231 2.10712 2.11369 2.13481 2.16247 2.17208 2.18183 2.19102 2.20592 2.20914 2.22718 2.25005 2.25711 2.26612 2.28432 2.29253 2.30435 2.32153 2.33942 2.35682 2.36575 2.37299 2.38028 2.38628 2.40303 2.41281 2.41647 2.41944 2.42883 2.44448 2.45591 2.45785 2.46535 2.47325 2.48175 2.49440 2.51203 2.52224 2.53142 2.54667 2.54692 2.57351 2.59317 2.60014 2.62393 2.62967 2.64288 2.64897 2.66145 2.66436 2.66943 2.67047 2.68428 2.69999 2.71428 2.71964 2.73703 2.74300 2.75455 2.75767 2.77207 2.78032 2.79602 2.80273 2.82525 2.84539 2.86219 2.87949 2.89335 2.89945 2.90744 2.94482 2.95511 2.96036 2.97512 2.99255 3.00258 3.00871 3.01488 3.03164 3.06452 3.07186 3.08355 3.09614 3.10070 3.12018 3.13290 3.14709 3.15173 3.16882 3.17976 3.18551 3.19310 3.20093 3.21202 3.21820 3.24564 3.25537 3.26218 3.27084 3.28048 3.28682 3.29595 3.31252 3.32214 3.33387 3.34287 3.36346 3.37043 3.37581 3.37939 3.39372 3.40835 3.41844 3.42291 3.43359 3.45297 3.45717 3.46820 3.47703 3.48278 3.50384 3.51421 3.52738 3.55395 3.55980 3.57353 3.59988 3.60665 3.61250 3.62512 3.63371 3.64427 3.64747 3.67116 3.69802 3.71232 3.72272 3.73323 3.74571 3.75399 3.79296 3.79917 3.81572 3.82976 3.86385 3.89715 3.92368 3.95161 3.96327 4.01558 4.03531 4.05680 4.06088 4.06774 4.08639 4.10175 4.10811 4.12313 4.13863 4.15655 4.16950 4.19485 4.23254 4.24814 4.30339 4.35411 4.37007 4.37376 4.41601 4.43664 4.44022 4.44670 4.45448 4.46496 4.48333 4.48906 4.51669 4.55967 4.59304 4.63209 4.64723 4.65878 4.69372 4.74350 4.80752 4.83021 4.86539 4.88503 4.90353 4.93834 4.96366 4.97884 5.00629 5.01927 5.11727 5.12506 5.15738 5.25763 5.30114 5.30851 5.33125 5.34977 5.42646 5.43036 5.50363 5.51589 5.62384 5.64945 5.80230 5.88403 5.89507 5.97808 6.08822 6.19613 6.26677 14.92703 22.43864 22.43991 22.46150 22.48186 22.53522 22.76572 22.78261 22.99180 23.22991 33.16508 33.18388 1-A. 0.0996 -2.0597 -0.4076 2.1020 -45.0508 -62.4875 -70.2216 2.0941 1.1574 2.3943 14.2025 -3.2342 -10.9683 2.0941 1.1574 2.3943 0.5946 -29.8061 -0.3993 2.3176 -8.2406 -0.8017 -0.0447 -2.9433 -8.5686 0.4360 -2040.5912 -541.6338 -384.7816 34.2367 18.2219 11.4947 9.4700 5.4086 -5.1455 -456.3909 -438.5911 -157.5022 3.5879 0.5306 3.0434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-AE09 BASTIAN 2024-04-20T00:00:00.000 0 Molecule Name 1 1 Version=ES64L-G16RevC.01 State=1-A HF=-488.028409 S2=0. S2-1=0. S2A=0. RMSD=6.876e-09 Dipole=0.2437289,0.2880792,-0.7358938 Quadrupole=8.0445398,-5.0683985,-2.9761413,-6.5579928,-0.1563009,-2.3579478 PG=C01 [X(C9H18B1N2)] 0 1.5014393499 1.1744251513 0.0553344233 0 2.4778527763 1.5494862139 -1.9007810446 0 1.2180302191 2.0889583046 -1.9497290732 0 0.6399832679 1.8561604823 -0.7464212999 0 2.6356661155 0.9964014566 -0.6732731074 0 0.7193278701 2.6141339704 -2.7580930881 0 3.2595231909 1.5304504241 -2.6546520377 0 1.2020490813 0.6895700057 1.4965444365 0 0.1347238207 0.928516056 1.9852887942 0 2.023447445 0.0765388062 2.1114763808 0 -0.7523773942 2.2362520642 -0.404148719 0 3.8982353295 0.3232639195 -0.2705055561 0 3.6864785422 -1.1683095002 -0.0405477214 0 4.6674555333 -1.6472567894 0.0825669251 0 3.0964220132 -1.3691093614 0.8629907473 0 3.1851729887 -1.6288612648 -0.9031707449 0 4.5784765228 1.0558873909 0.8795458385 0 4.0269211886 0.9505824291 1.8227980174 0 5.5803355513 0.6291186113 1.0242802555 0 4.6901416984 2.1245661539 0.6494827472 0 -1.7138462785 1.1722253196 -0.9202926294 0 -1.4721729242 0.1850196369 -0.5016944513 0 -2.7381580194 1.4330542437 -0.6210542147 0 -1.6809037074 1.1078440386 -2.0181479079 0 -1.0679215575 3.6368335867 -0.9105887859 0 -2.043531549 3.9407246388 -0.5082395788 0 -0.31529878 4.3621481181 -0.571508087 0 -1.1375825283 3.6770085368 -2.0073754409 0 -0.7845654659 2.2515860934 0.6905433955 0 4.5331010596 0.4366198533 -1.1593816333