19-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 16 16 20 21 309 (5D, 7F) def2TZVPP 42 C1[X(C5H11)] 60.0535 0 2 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.431,.5223,-.0105;-1.4204,.9111,.0717;-1.589,-.5753,-.1831;-.1396,-.8953,.188;.7163,1.1674,.8233;.5536,.9122,-1.0243;-1.7704,1.6299,-.6794;-1.6456,1.242,1.0937;-2.3695,-1.0878,.4012;-1.7804,-.7779,-1.2482;-.0408,-1.1823,1.2465;.3579,-1.6731,-.4116;2.3816,.0246,-.0642;2.4974,-.6099,-.9508;2.5645,-.512,.8742;2.9352,.9674,-.1357; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-248680.inp" -scrdir="/home/foo/scratch/" CPU=0-63 mem=512GB #p uwb97xd def2tzvpp pop=nboread Stable=Opt 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=-58,116=2/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,38=5/8(-2) 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 345 A 309 A 442 345 182.2354514461 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Grimme-D2 -0.0085844924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.431,.5223,-.0105;-1.4203,.9111,.0717;-1.589,-.5753,-.1831;-.1396,-.8953,.188;.7163,1.1674,.8233;.5536,.9122,-1.0243;-1.7704,1.6299,-.6794;-1.6456,1.242,1.0937;-2.3695,-1.0878,.4013;-1.7804,-.7779,-1.2482;-.0407,-1.1823,1.2465;.3579,-1.6731,-.4115;2.3816,.0246,-.0642;2.4974,-.6099,-.9508;2.5645,-.512,.8742;2.9353,.9674,-.1357; 0.000000 1.893542 0.000000 2.305479 1.517459 0.000000 1.540956 2.217358 1.529999 0.000000 1.092167 2.279415 3.060118 2.321826 0.000000 1.093030 2.257804 2.740646 2.284041 1.872240 0.000000 2.553516 1.097021 2.267691 3.128651 2.942008 2.456636 0.000000 2.459592 1.097563 2.221675 2.766998 2.378451 3.070991 1.819270 0.000000 3.256547 2.237151 1.101457 2.248379 3.845273 3.817931 2.985415 2.535993 0.000000 2.848258 2.173533 1.100973 2.183669 3.782654 2.890285 2.474119 3.095529 1.778716 0.000000 2.169820 2.768623 2.192952 1.101156 2.504613 3.145803 3.822162 2.911338 2.479218 3.068059 0.000000 2.232943 3.173869 2.246711 1.100856 3.118008 2.664088 3.938434 3.844127 2.905503 2.464419 1.774481 0.000000 2.013741 3.906250 4.017401 2.695526 2.206152 2.247422 4.493792 4.363582 4.901714 4.400813 3.006972 2.664218 0.000000 2.536858 4.325177 4.158031 2.886476 3.078738 2.469844 4.827420 4.977285 5.073770 4.291331 3.405524 2.449238 1.096320 0.000000 2.530642 4.306732 4.286443 2.816014 2.497776 3.110657 5.078638 4.566110 4.989971 4.842839 2.715709 2.805479 1.096396 1.828912 0.000000 2.546537 4.360896 4.780304 3.609554 2.425631 2.542610 4.783043 4.750891 5.714255 5.149809 3.922740 3.700168 1.095717 1.828621 1.829192 0.000000 C5H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.431,.5223,-.0105;-1.4203,.9111,.0717;-1.589,-.5753,-.1831;-.1396,-.8953,.188;.7163,1.1674,.8233;.5536,.9122,-1.0243;-1.7704,1.6299,-.6794;-1.6456,1.242,1.0937;-2.3695,-1.0878,.4013;-1.7804,-.7779,-1.2482;-.0407,-1.1823,1.2465;.3579,-1.6731,-.4115;2.3816,.0246,-.0642;2.4974,-.6099,-.9508;2.5645,-.512,.8742;2.9353,.9674,-.1357; 10.0257305 2.9418316 2.4875719 -10.30060 -10.28497 -10.28420 -10.27706 -10.27636 -0.92473 -0.79992 -0.74921 -0.72799 -0.64138 -0.57096 -0.54666 -0.50329 -0.48774 -0.46900 -0.45875 -0.44519 -0.41048 -0.40102 -0.36571 -0.23713 0.10357 0.13218 0.13960 0.14149 0.17665 0.18323 0.19051 0.19152 0.20513 0.21253 0.22383 0.23455 0.23809 0.27710 0.28200 0.29176 0.30530 0.31125 0.33192 0.33544 0.35690 0.36852 0.38344 0.41390 0.43414 0.44361 0.46325 0.47635 0.48255 0.49578 0.50321 0.51800 0.52155 0.52503 0.53772 0.54275 0.54736 0.54905 0.56521 0.57381 0.58623 0.59976 0.64808 0.65667 0.67125 0.68927 0.78446 0.81208 0.82812 0.84976 0.88344 0.90703 0.91036 0.93639 0.94361 0.96436 0.96476 0.97258 0.98165 0.99764 1.00576 1.03529 1.06122 1.06758 1.07386 1.11086 1.11575 1.12858 1.14214 1.16010 1.17235 1.18967 1.20786 1.23778 1.25706 1.26117 1.27338 1.30917 1.31284 1.32814 1.34042 1.35219 1.38218 1.41178 1.43166 1.45100 1.47345 1.48885 1.49932 1.50513 1.51811 1.52667 1.52997 1.55067 1.56151 1.57998 1.58625 1.60030 1.61471 1.62704 1.66155 1.68173 1.70865 1.71809 1.72745 1.74894 1.76030 1.77805 1.79025 1.84829 1.90364 1.96465 2.00371 2.10011 2.17976 2.25192 2.30473 2.34206 2.37956 2.46554 2.47477 2.53207 2.53367 2.57128 2.59792 2.61881 2.62796 2.64670 2.65372 2.69269 2.71041 2.72960 2.73569 2.75757 2.78824 2.80452 2.84409 2.87031 2.88122 2.90080 2.91304 2.91561 2.95756 2.97125 2.98512 3.00834 3.02190 3.03687 3.07023 3.07445 3.09723 3.12830 3.14100 3.16429 3.18557 3.19234 3.22043 3.22748 3.25433 3.26615 3.28892 3.29805 3.32920 3.33286 3.34115 3.35633 3.37770 3.37811 3.40128 3.41132 3.43715 3.45203 3.47204 3.51255 3.54240 3.55589 3.56181 3.59567 3.60520 3.63321 3.64906 3.65993 3.68245 3.70326 3.71434 3.73547 3.74103 3.77126 3.78013 3.78655 3.83403 3.84542 3.86664 3.88226 3.89845 3.92191 3.92728 3.94332 3.97417 3.98118 4.00075 4.01789 4.02255 4.04985 4.06532 4.07709 4.09199 4.10317 4.12445 4.12897 4.13809 4.16252 4.16927 4.18183 4.19387 4.21411 4.21818 4.24155 4.24222 4.27449 4.29394 4.31270 4.32677 4.34426 4.36677 4.38272 4.42179 4.45285 4.46491 4.48317 4.50528 4.53955 4.58945 4.60279 4.63891 4.65261 4.67308 4.70360 4.71234 4.74053 4.76741 4.79227 4.81710 4.84182 4.86723 4.90676 4.95332 4.96825 4.98152 5.00574 5.04949 5.06488 5.08715 5.09698 5.11508 5.15871 5.20751 5.24104 5.25672 5.32230 5.33505 5.35567 5.36640 5.37639 5.40281 5.41424 5.45782 5.46189 5.48780 5.54229 5.54952 5.57884 5.60469 5.63640 5.65099 5.66827 5.72418 5.74052 5.77864 5.79144 5.82716 5.87251 5.94914 23.29558 23.49013 23.53331 23.58458 23.80787 -10.30258 -10.28303 -10.27743 -10.27683 -10.26830 -0.91837 -0.78630 -0.73572 -0.71665 -0.63566 -0.56736 -0.53955 -0.49807 -0.48010 -0.46454 -0.45257 -0.43496 -0.40532 -0.39859 -0.32975 0.01309 0.10553 0.13534 0.14082 0.14319 0.18452 0.18752 0.19361 0.19436 0.20629 0.21685 0.22666 0.23722 0.23975 0.27851 0.28280 0.29346 0.30696 0.31516 0.33331 0.35190 0.36355 0.37554 0.38424 0.41490 0.43577 0.44477 0.46595 0.47845 0.48451 0.49907 0.50518 0.52051 0.52490 0.52644 0.53994 0.54778 0.55213 0.55412 0.57062 0.57678 0.58928 0.60390 0.65060 0.65845 0.67334 0.69644 0.79165 0.81327 0.83403 0.85119 0.88465 0.90831 0.91148 0.93809 0.94583 0.96662 0.96942 0.97375 0.98564 1.00424 1.01107 1.03796 1.06890 1.07070 1.07764 1.11279 1.11734 1.13115 1.14483 1.16391 1.17562 1.19100 1.21013 1.24277 1.25882 1.26338 1.27598 1.31145 1.32003 1.33305 1.34785 1.35628 1.38574 1.41730 1.43335 1.45439 1.47622 1.49230 1.50248 1.50856 1.52318 1.52972 1.53402 1.55320 1.56553 1.58331 1.58958 1.60471 1.61988 1.63187 1.67102 1.68600 1.71099 1.72213 1.73263 1.75177 1.76373 1.78046 1.79342 1.85894 1.90703 1.97303 2.00971 2.10690 2.18329 2.25670 2.30862 2.34690 2.38546 2.46886 2.47828 2.53667 2.53830 2.57800 2.60618 2.62019 2.63216 2.64825 2.65602 2.69610 2.71624 2.73312 2.74083 2.76262 2.79273 2.80862 2.84867 2.87472 2.88362 2.90760 2.91775 2.92503 2.96728 2.97999 2.99277 3.01459 3.02978 3.04418 3.07570 3.07860 3.10367 3.13666 3.14909 3.17335 3.19270 3.20014 3.23054 3.23352 3.26464 3.27592 3.29842 3.30918 3.33536 3.33683 3.34685 3.36662 3.38073 3.38737 3.40486 3.41389 3.44040 3.45794 3.47694 3.51723 3.54604 3.55864 3.56922 3.60023 3.61231 3.63675 3.65402 3.66787 3.69194 3.70775 3.72336 3.73767 3.74933 3.77450 3.78680 3.79300 3.83544 3.84822 3.86856 3.88589 3.90113 3.92327 3.93249 3.94555 3.97590 3.98463 4.00275 4.02002 4.02570 4.05355 4.06673 4.08060 4.09540 4.10683 4.12673 4.13293 4.14020 4.16409 4.17226 4.18517 4.19715 4.21654 4.22167 4.24368 4.24444 4.27774 4.29709 4.31463 4.32874 4.34603 4.36951 4.38456 4.42399 4.45722 4.46835 4.48680 4.51181 4.54269 4.59285 4.60509 4.64277 4.65781 4.67678 4.70751 4.71751 4.74443 4.77176 4.79482 4.82152 4.84656 4.87003 4.91147 4.95744 4.97170 4.98559 5.00783 5.05436 5.07148 5.09212 5.10473 5.12081 5.16282 5.21376 5.24421 5.25862 5.32456 5.34525 5.35705 5.37159 5.38033 5.40706 5.41781 5.46214 5.46424 5.49717 5.54478 5.55314 5.58140 5.60874 5.64323 5.65712 5.67177 5.72639 5.74343 5.78074 5.79358 5.82945 5.87469 5.95112 23.30061 23.49527 23.53868 23.58988 23.80956 2-A. -0.2709 0.0529 0.0365 0.2784 -37.5062 -34.4636 -32.8717 0.6269 0.0273 -0.0297 -2.5590 0.4836 2.0755 0.6269 0.0273 -0.0297 -7.4157 0.5914 0.1985 0.8589 0.5430 0.4779 -0.6315 0.0890 -0.3124 0.6293 -592.9166 -175.4551 -74.0767 9.9696 -0.0905 2.2043 0.0215 0.7175 0.0353 -118.3972 -101.5675 -38.6792 -1.4470 0.0023 -1.4052 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= 345 345 345 345 345 MxSgAt= 16 MxSgA2= 16. 1 open 1 0 1 -196.943066188462 -196.973168577123 -0.030102388661 -197.002035062857 -0.028866485735 -197.004546670761 -0.002511607904 -197.004815829819 -0.000269159058 -197.004908674689 -0.000092844870 -197.004927675438 -0.000019000749 -197.004877339337 0.000050336101 -197.004878269314 -0.000000929977 -197.004878520248 -0.000000250935 -197.004878651917 -0.000000131668 -197.004878773231 -0.000000121315 -197.004878793751 -0.000000020520 -197.004878795435 -0.000000001684 -197.004878795632 -0.000000000197 -197.004878795672 -0.000000000040 -197.004878795676 -0.000000000004 -197.004878796 17 0.7810 1.956961890737e+02 -8.200293260577e+02 2.451013912347e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719213076 LenY= 68719093610 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. 0.7810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C H H H H H H H H C H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 1 1 1 0.06010 0.19020 -0.02267 0.07508 0.02560 0.01903 -0.00493 -0.00578 0.00279 0.00057 -0.00094 -0.00071 0.23582 -0.00554 -0.00584 -0.00750 67.55857 213.81573 -25.48817 84.40827 114.45080 85.06247 -22.02913 -25.83267 12.48775 2.54752 -4.18115 -3.17918 265.10558 -24.75385 -26.10745 -33.54296 24.10658 76.29477 -9.09481 30.11897 40.83889 30.35240 -7.86054 -9.21774 4.45594 0.90902 -1.49194 -1.13441 94.59626 -8.83279 -9.31579 -11.96896 22.53511 71.32125 -8.50194 28.15557 38.17668 28.37379 -7.34813 -8.61685 4.16547 0.84976 -1.39468 -1.06046 88.42970 -8.25700 -8.70851 -11.18873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.150166 0.593789 -0.001657 -0.009020 0.006096 0.008229 0.004644 0.001010 -0.000766 -0.001415 -0.000567 0.001296 0.610604 -0.003581 -0.002730 0.016243 0.060922 -0.298385 0.006696 0.030256 -0.004285 -0.003246 -0.004626 -0.030936 0.005628 0.003294 0.000308 0.004977 -0.264285 -0.012887 -0.021276 0.026911 0.089244 -0.295404 -0.005039 -0.021236 -0.001811 -0.004983 -0.000018 0.029926 -0.004862 -0.001879 0.000259 -0.006273 -0.346319 0.016469 0.024005 -0.043154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.093803 0.037779 0.008247 -0.007725 -0.004091 -0.002731 -0.011848 -0.002726 0.003840 0.002661 -0.000263 0.002022 -0.274283 -0.012297 -0.014637 0.026963 0.010066 -0.048043 -0.001634 0.003111 -0.003002 0.002902 0.011754 -0.014103 -0.000935 0.001885 -0.001292 0.000134 -0.019797 -0.003208 0.006574 -0.003530 -0.001517 -0.001025 0.001118 -0.022012 -0.000923 0.002404 -0.035288 0.020748 -0.000842 0.006208 -0.005837 0.003276 0.005131 0.041322 -0.036234 -0.004745 0.9342 -0.3549 -0.0361 -0.0646 -0.2679 0.9613 0.3508 0.8957 0.2732 -0.1862 0.089 0.0972 -24.984 11.942 13.043 -8.915 4.261 4.654 -8.334 3.983 4.351 1 C 13 -0.0595 0.9216 -0.3836 0.0333 0.3859 0.9219 0.9977 0.0421 -0.0537 -0.3004 -0.2976 0.598 -40.311 -39.931 80.242 -14.384 -14.248 28.632 -13.446 -13.32 26.766 2 C 13 0.7093 -0.4391 0.5514 -0.4725 0.2843 0.8342 0.523 0.8523 0.0058 -0.008 -0.0037 0.0118 -1.078 -0.501 1.579 -0.385 -0.179 0.563 -0.36 -0.167 0.527 3 C 13 -0.0126 0.3449 0.9386 0.9857 0.1621 -0.0463 -0.1681 0.9246 -0.342 -0.0294 -0.0104 0.0398 -3.941 -1.4 5.341 -1.406 -0.5 1.906 -1.314 -0.467 1.782 4 C 13 0.3676 0.8399 0.3994 0.0975 -0.4619 0.8815 0.9249 -0.2851 -0.2517 -0.0065 -0.0017 0.0082 -3.476 -0.885 4.361 -1.24 -0.316 1.556 -1.159 -0.295 1.455 5 H 1 -0.2417 -0.5758 0.7811 0.0441 0.7976 0.6016 0.9694 -0.1798 0.1674 -0.0077 -0.0016 0.0092 -4.083 -0.845 4.928 -1.457 -0.302 1.759 -1.362 -0.282 1.644 6 H 1 0.0159 0.7322 0.6809 0.9077 0.2751 -0.317 0.4194 -0.623 0.6602 -0.0377 -0.0031 0.0407 -20.112 -1.628 21.74 -7.176 -0.581 7.758 -6.709 -0.543 7.252 7 H 1 -0.0435 0.9521 -0.3025 0.9417 0.1402 0.3059 -0.3337 0.2716 0.9027 -0.0374 -0.004 0.0414 -19.957 -2.122 22.079 -7.121 -0.757 7.878 -6.657 -0.708 7.365 8 H 1 0.2118 8.0E-4 0.9773 0.8793 -0.4367 -0.1902 0.4266 0.8996 -0.0932 -0.0051 -0.0025 0.0075 -2.703 -1.318 4.021 -0.964 -0.47 1.435 -0.902 -0.44 1.341 9 H 1 -0.0243 -0.5497 0.835 0.9497 -0.2735 -0.1525 0.3122 0.7893 0.5286 -0.006 -0.0025 0.0085 -3.212 -1.325 4.537 -1.146 -0.473 1.619 -1.071 -0.442 1.513 10 H 1 0.208 0.6811 0.702 0.9721 -0.2234 -0.0713 -0.1082 -0.6972 0.7086 -0.0058 -4.0E-4 0.0062 -3.088 -0.22 3.308 -1.102 -0.078 1.18 -1.03 -0.073 1.103 11 H 1 0.0486 -0.2675 0.9623 0.9351 -0.3265 -0.138 0.3511 0.9066 0.2343 -0.0072 6.0E-4 0.0066 -3.829 0.304 3.525 -1.366 0.109 1.258 -1.277 0.101 1.176 12 H 1 0.0594 0.1358 0.989 0.2706 0.9514 -0.1469 0.9609 -0.2763 -0.0197 -0.3468 -0.3431 0.6899 -46.538 -46.038 92.576 -16.606 -16.428 33.033 -15.523 -15.357 30.88 13 C 13 0.2049 0.8122 -0.5462 0.9603 -0.0588 0.2728 -0.1894 0.5804 0.792 -0.0438 -0.0037 0.0475 -23.357 -1.995 25.352 -8.334 -0.712 9.046 -7.791 -0.666 8.457 14 H 1 0.2385 0.8657 0.44 0.9376 -0.0874 -0.3364 0.2528 -0.4928 0.8326 -0.0437 -0.0037 0.0474 -23.329 -1.987 25.317 -8.325 -0.709 9.034 -7.782 -0.663 8.445 15 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C H H H H H H H H C H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 1 1 1 0.06010 0.19020 -0.02267 0.07508 0.02560 0.01903 -0.00493 -0.00578 0.00279 0.00057 -0.00094 -0.00071 0.23582 -0.00554 -0.00584 -0.00750 67.55857 213.81573 -25.48817 84.40827 114.45080 85.06247 -22.02913 -25.83267 12.48775 2.54752 -4.18115 -3.17918 265.10558 -24.75385 -26.10745 -33.54296 24.10658 76.29477 -9.09481 30.11897 40.83889 30.35240 -7.86054 -9.21774 4.45594 0.90902 -1.49194 -1.13441 94.59626 -8.83279 -9.31579 -11.96896 22.53511 71.32125 -8.50194 28.15557 38.17668 28.37379 -7.34813 -8.61685 4.16547 0.84976 -1.39468 -1.06046 88.42970 -8.25700 -8.70851 -11.18873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.150166 0.593789 -0.001657 -0.009020 0.006096 0.008229 0.004644 0.001010 -0.000766 -0.001415 -0.000567 0.001296 0.610604 -0.003581 -0.002730 0.016243 0.060922 -0.298385 0.006696 0.030256 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-0.2976 0.598 -40.311 -39.931 80.242 -14.384 -14.248 28.632 -13.446 -13.32 26.766 2 C 13 0.7093 -0.4391 0.5514 -0.4725 0.2843 0.8342 0.523 0.8523 0.0058 -0.008 -0.0037 0.0118 -1.078 -0.501 1.579 -0.385 -0.179 0.563 -0.36 -0.167 0.527 3 C 13 -0.0126 0.3449 0.9386 0.9857 0.1621 -0.0463 -0.1681 0.9246 -0.342 -0.0294 -0.0104 0.0398 -3.941 -1.4 5.341 -1.406 -0.5 1.906 -1.314 -0.467 1.782 4 C 13 0.3676 0.8399 0.3994 0.0975 -0.4619 0.8815 0.9249 -0.2851 -0.2517 -0.0065 -0.0017 0.0082 -3.476 -0.885 4.361 -1.24 -0.316 1.556 -1.159 -0.295 1.455 5 H 1 -0.2417 -0.5758 0.7811 0.0441 0.7976 0.6016 0.9694 -0.1798 0.1674 -0.0077 -0.0016 0.0092 -4.083 -0.845 4.928 -1.457 -0.302 1.759 -1.362 -0.282 1.644 6 H 1 0.0159 0.7322 0.6809 0.9077 0.2751 -0.317 0.4194 -0.623 0.6602 -0.0377 -0.0031 0.0407 -20.112 -1.628 21.74 -7.176 -0.581 7.758 -6.709 -0.543 7.252 7 H 1 -0.0435 0.9521 -0.3025 0.9417 0.1402 0.3059 -0.3337 0.2716 0.9027 -0.0374 -0.004 0.0414 -19.957 -2.122 22.079 -7.121 -0.757 7.878 -6.657 -0.708 7.365 8 H 1 0.2118 8.0E-4 0.9773 0.8793 -0.4367 -0.1902 0.4266 0.8996 -0.0932 -0.0051 -0.0025 0.0075 -2.703 -1.318 4.021 -0.964 -0.47 1.435 -0.902 -0.44 1.341 9 H 1 -0.0243 -0.5497 0.835 0.9497 -0.2735 -0.1525 0.3122 0.7893 0.5286 -0.006 -0.0025 0.0085 -3.212 -1.325 4.537 -1.146 -0.473 1.619 -1.071 -0.442 1.513 10 H 1 0.208 0.6811 0.702 0.9721 -0.2234 -0.0713 -0.1082 -0.6972 0.7086 -0.0058 -4.0E-4 0.0062 -3.088 -0.22 3.308 -1.102 -0.078 1.18 -1.03 -0.073 1.103 11 H 1 0.0486 -0.2675 0.9623 0.9351 -0.3265 -0.138 0.3511 0.9066 0.2343 -0.0072 6.0E-4 0.0066 -3.829 0.304 3.525 -1.366 0.109 1.258 -1.277 0.101 1.176 12 H 1 0.0594 0.1358 0.989 0.2706 0.9514 -0.1469 0.9609 -0.2763 -0.0197 -0.3468 -0.3431 0.6899 -46.538 -46.038 92.576 -16.606 -16.428 33.033 -15.523 -15.357 30.88 13 C 13 0.2049 0.8122 -0.5462 0.9603 -0.0588 0.2728 -0.1894 0.5804 0.792 -0.0438 -0.0037 0.0475 -23.357 -1.995 25.352 -8.334 -0.712 9.046 -7.791 -0.666 8.457 14 H 1 0.2385 0.8657 0.44 0.9376 -0.0874 -0.3364 0.2528 -0.4928 0.8326 -0.0437 -0.0037 0.0474 -23.329 -1.987 25.317 -8.325 -0.709 9.034 -7.782 -0.663 8.445 15 H 1 -10.30060 -10.28497 -10.28420 -10.27706 -10.27636 -0.92473 -0.79992 -0.74921 -0.72799 -0.64138 -0.57096 -0.54666 -0.50329 -0.48774 -0.46900 -0.45875 -0.44519 -0.41048 -0.40102 -0.36571 -0.23713 0.10357 0.13218 0.13960 0.14149 0.17665 0.18323 0.19051 0.19152 0.20513 0.21253 0.22383 0.23455 0.23809 0.27710 0.28200 0.29176 0.30530 0.31125 0.33192 0.33544 0.35690 0.36852 0.38344 0.41390 0.43414 0.44361 0.46325 0.47635 0.48255 0.49578 0.50321 0.51800 0.52155 0.52503 0.53772 0.54275 0.54736 0.54905 0.56521 0.57381 0.58623 0.59976 0.64808 0.65667 0.67125 0.68927 0.78446 0.81208 0.82812 0.84976 0.88344 0.90703 0.91036 0.93639 0.94361 0.96436 0.96476 0.97258 0.98165 0.99764 1.00576 1.03529 1.06122 1.06758 1.07386 1.11086 1.11575 1.12858 1.14214 1.16010 1.17235 1.18967 1.20786 1.23778 1.25706 1.26117 1.27338 1.30917 1.31284 1.32814 1.34042 1.35219 1.38218 1.41178 1.43166 1.45100 1.47345 1.48885 1.49932 1.50513 1.51811 1.52667 1.52997 1.55067 1.56151 1.57998 1.58625 1.60030 1.61471 1.62704 1.66155 1.68173 1.70865 1.71809 1.72745 1.74894 1.76030 1.77805 1.79025 1.84829 1.90364 1.96465 2.00371 2.10011 2.17976 2.25192 2.30473 2.34206 2.37956 2.46554 2.47477 2.53207 2.53367 2.57128 2.59792 2.61881 2.62796 2.64670 2.65372 2.69269 2.71041 2.72960 2.73569 2.75757 2.78824 2.80452 2.84409 2.87031 2.88122 2.90080 2.91304 2.91561 2.95756 2.97125 2.98512 3.00834 3.02190 3.03687 3.07023 3.07445 3.09723 3.12830 3.14100 3.16429 3.18557 3.19234 3.22043 3.22748 3.25433 3.26615 3.28892 3.29805 3.32920 3.33286 3.34115 3.35633 3.37770 3.37811 3.40128 3.41132 3.43715 3.45203 3.47204 3.51255 3.54240 3.55589 3.56181 3.59567 3.60520 3.63321 3.64906 3.65993 3.68245 3.70326 3.71434 3.73547 3.74103 3.77126 3.78013 3.78655 3.83403 3.84542 3.86664 3.88226 3.89845 3.92191 3.92728 3.94332 3.97417 3.98118 4.00075 4.01789 4.02255 4.04985 4.06532 4.07709 4.09199 4.10317 4.12445 4.12897 4.13809 4.16252 4.16927 4.18183 4.19387 4.21411 4.21818 4.24155 4.24222 4.27449 4.29394 4.31270 4.32677 4.34426 4.36677 4.38272 4.42179 4.45285 4.46491 4.48317 4.50528 4.53955 4.58945 4.60279 4.63891 4.65261 4.67308 4.70360 4.71234 4.74053 4.76741 4.79227 4.81710 4.84182 4.86723 4.90676 4.95332 4.96825 4.98152 5.00574 5.04949 5.06488 5.08715 5.09698 5.11508 5.15871 5.20751 5.24104 5.25672 5.32230 5.33505 5.35567 5.36640 5.37639 5.40281 5.41424 5.45782 5.46189 5.48780 5.54229 5.54952 5.57884 5.60469 5.63640 5.65099 5.66827 5.72418 5.74052 5.77864 5.79144 5.82716 5.87251 5.94914 23.29558 23.49013 23.53331 23.58458 23.80787 -10.30258 -10.28303 -10.27743 -10.27683 -10.26830 -0.91837 -0.78630 -0.73572 -0.71665 -0.63566 -0.56736 -0.53955 -0.49807 -0.48010 -0.46454 -0.45257 -0.43496 -0.40532 -0.39859 -0.32975 0.01309 0.10553 0.13534 0.14082 0.14319 0.18452 0.18752 0.19361 0.19436 0.20629 0.21685 0.22666 0.23722 0.23975 0.27851 0.28280 0.29346 0.30696 0.31516 0.33331 0.35190 0.36355 0.37554 0.38424 0.41490 0.43577 0.44477 0.46595 0.47845 0.48451 0.49907 0.50518 0.52051 0.52490 0.52644 0.53994 0.54778 0.55213 0.55412 0.57062 0.57678 0.58928 0.60390 0.65060 0.65845 0.67334 0.69644 0.79165 0.81327 0.83403 0.85119 0.88465 0.90831 0.91148 0.93809 0.94583 0.96662 0.96942 0.97375 0.98564 1.00424 1.01107 1.03796 1.06890 1.07070 1.07764 1.11279 1.11734 1.13115 1.14483 1.16391 1.17562 1.19100 1.21013 1.24277 1.25882 1.26338 1.27598 1.31145 1.32003 1.33305 1.34785 1.35628 1.38574 1.41730 1.43335 1.45439 1.47622 1.49230 1.50248 1.50856 1.52318 1.52972 1.53402 1.55320 1.56553 1.58331 1.58958 1.60471 1.61988 1.63187 1.67102 1.68600 1.71099 1.72213 1.73263 1.75177 1.76373 1.78046 1.79342 1.85894 1.90703 1.97303 2.00971 2.10690 2.18329 2.25670 2.30862 2.34690 2.38546 2.46886 2.47828 2.53667 2.53830 2.57800 2.60618 2.62019 2.63216 2.64825 2.65602 2.69610 2.71624 2.73312 2.74083 2.76262 2.79273 2.80862 2.84867 2.87472 2.88362 2.90760 2.91775 2.92503 2.96728 2.97999 2.99277 3.01459 3.02978 3.04418 3.07570 3.07860 3.10367 3.13666 3.14909 3.17335 3.19270 3.20014 3.23054 3.23352 3.26464 3.27592 3.29842 3.30918 3.33536 3.33683 3.34685 3.36662 3.38073 3.38737 3.40486 3.41389 3.44040 3.45794 3.47694 3.51723 3.54604 3.55864 3.56922 3.60023 3.61231 3.63675 3.65402 3.66787 3.69194 3.70775 3.72336 3.73767 3.74933 3.77450 3.78680 3.79300 3.83544 3.84822 3.86856 3.88589 3.90113 3.92327 3.93249 3.94555 3.97590 3.98463 4.00275 4.02002 4.02570 4.05355 4.06673 4.08060 4.09540 4.10683 4.12673 4.13293 4.14020 4.16409 4.17226 4.18517 4.19715 4.21654 4.22167 4.24368 4.24444 4.27774 4.29709 4.31463 4.32874 4.34603 4.36951 4.38456 4.42399 4.45722 4.46835 4.48680 4.51181 4.54269 4.59285 4.60509 4.64277 4.65781 4.67678 4.70751 4.71751 4.74443 4.77176 4.79482 4.82152 4.84656 4.87003 4.91147 4.95744 4.97170 4.98559 5.00783 5.05436 5.07148 5.09212 5.10473 5.12081 5.16282 5.21376 5.24421 5.25862 5.32456 5.34525 5.35705 5.37159 5.38033 5.40706 5.41781 5.46214 5.46424 5.49717 5.54478 5.55314 5.58140 5.60874 5.64323 5.65712 5.67177 5.72639 5.74343 5.78074 5.79358 5.82945 5.87469 5.95112 23.30061 23.49527 23.53868 23.58988 23.80956 2-A. -0.2709 0.0529 0.0365 0.2784 -37.5062 -34.4636 -32.8717 0.6269 0.0273 -0.0297 -2.5590 0.4836 2.0755 0.6269 0.0273 -0.0297 -7.4157 0.5914 0.1985 0.8589 0.5430 0.4779 -0.6315 0.0890 -0.3124 0.6293 -592.9166 -175.4551 -74.0767 9.9696 -0.0905 2.2043 0.0215 0.7175 0.0353 -118.3972 -101.5675 -38.6792 -1.4470 0.0023 -1.4052 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 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