Gaussian 16 GINC-COMET-06-01 CROIX 33 TSS ES64L-G16RevC.01 UwB97XD 6-311++G(d,p) FTS # opt=(ts,calcfc,noeigen,maxstep=1,verytight) uwb97xd/6-311++g(d,p) freq=noraman guess=(mix,always) scrf=(cpcm,solvent=dichloromethane) int=ultrafine scf=xqc g16 /opt/gaussian/16.C.01/g16/l1.exe "/scratch/croix/37335530/Gau-12604.inp" -scrdir="/scratch/croix/37335530/" 2.0564 0.000 0.000 0.000 0.000 0.000 0.000 341.472 -1.951 391.987 -0.656 -15.541 322.192 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 47 48 49 50 51 52 53 54 55 C C C C C H H H H H H H O C O H C N C Si C C C C H C H C H H H C C C C H C H C H H H C C H H H C H H H C H H H 13 13 13 13 13 1 1 1 1 1 1 1 17 13 17 1 13 14 13 29 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.00019 0.00532 0.00194 0.01514 0.00156 0.00020 0.00012 0.00075 0.00037 -0.00010 0.00004 0.00002 0.00062 -0.00505 0.00507 -0.00003 -0.02301 0.07550 0.21340 0.04493 0.02168 0.00306 0.00037 0.00144 0.00011 -0.00010 0.00002 0.00027 0.00016 0.00006 -0.00003 0.00344 0.02889 0.03971 -0.02139 -0.00462 -0.02069 -0.00472 0.02263 0.00207 0.00235 -0.00568 0.00730 0.00182 0.00005 0.00061 0.00001 -0.00107 -0.00001 -0.00009 0.00002 0.00065 0.00026 0.00017 0.00026 -0.10645 2.98975 1.09144 8.50930 0.87776 0.44206 0.25934 1.67060 0.83496 -0.21836 0.09881 0.05042 -0.18802 -2.83852 -1.53626 -0.06342 -12.93467 12.19641 119.95328 -19.96677 12.18797 1.72164 0.20521 0.80907 0.23991 -0.05847 0.03793 0.15268 0.35482 0.13760 -0.06450 1.93215 16.23971 22.32341 -12.02257 -10.33115 -11.63225 -10.54340 12.71944 4.61749 5.24251 -12.69307 4.10341 1.02582 0.10625 1.37046 0.02922 -0.60207 -0.01412 -0.19162 0.03590 0.36763 0.57719 0.37703 0.58026 -0.03799 1.06682 0.38945 3.03633 0.31321 0.15774 0.09254 0.59611 0.29793 -0.07792 0.03526 0.01799 -0.06709 -1.01286 -0.54817 -0.02263 -4.61541 4.35198 42.80231 -7.12464 4.34897 0.61432 0.07322 0.28870 0.08561 -0.02086 0.01353 0.05448 0.12661 0.04910 -0.02301 0.68944 5.79473 7.96555 -4.28995 -3.68641 -4.15068 -3.76215 4.53861 1.64764 1.87066 -4.52920 1.46420 0.36604 0.03791 0.48901 0.01043 -0.21483 -0.00504 -0.06837 0.01281 0.13118 0.20596 0.13453 0.20705 -0.03551 0.99727 0.36406 2.83840 0.29279 0.14746 0.08651 0.55725 0.27851 -0.07284 0.03296 0.01682 -0.06272 -0.94683 -0.51244 -0.02116 -4.31454 4.06828 40.01211 -6.66020 4.06547 0.57428 0.06845 0.26988 0.08003 -0.01950 0.01265 0.05093 0.11836 0.04590 -0.02151 0.64449 5.41699 7.44629 -4.01030 -3.44610 -3.88010 -3.51690 4.24275 1.54023 1.74871 -4.23395 1.36875 0.34218 0.03544 0.45713 0.00975 -0.20083 -0.00471 -0.06392 0.01197 0.12263 0.19253 0.12576 0.19355 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 47 48 49 50 51 52 53 54 55 0.006131 0.015267 0.007694 0.047101 0.007219 0.004700 0.003783 0.006600 0.002062 0.003740 0.001795 0.006027 0.013459 0.014105 -0.047094 0.004508 0.000501 -0.194915 -0.231398 -0.086848 0.024407 0.008810 0.005938 0.003235 0.004628 0.001901 0.002686 0.001312 0.002014 0.000602 0.001021 -0.028649 0.166602 0.186035 -0.073177 -0.003129 -0.077308 -0.015489 0.202372 -0.001792 -0.004996 0.003849 -0.004303 0.002682 0.000781 0.000402 0.002902 0.000989 0.002242 0.000032 -0.000150 -0.002504 -0.006394 -0.006535 -0.002001 -0.001961 -0.007254 -0.004158 -0.022026 -0.004683 -0.002031 -0.001841 0.000761 -0.000837 -0.002566 -0.006011 -0.007162 -0.024943 0.000090 -0.059988 -0.002633 0.016696 -0.102167 0.321175 -0.030044 -0.004212 -0.005616 0.000125 -0.001015 -0.001980 0.000703 0.005773 -0.001030 -0.000954 0.001025 -0.000180 0.005861 -0.063710 -0.070880 0.025026 0.013888 0.023217 0.013223 -0.092862 -0.001150 -0.002189 -0.021906 0.002139 -0.003539 -0.002634 -0.000615 -0.001966 0.001106 0.000032 0.001304 0.003241 0.002998 -0.000269 0.008136 0.001414 -0.004170 -0.008013 -0.003537 -0.025074 -0.002536 -0.002669 -0.001941 -0.007360 -0.001225 -0.001174 0.004216 0.001135 0.011484 -0.014194 0.107083 -0.001875 -0.017197 0.297082 -0.089777 0.116891 -0.020195 -0.003194 -0.006063 -0.002220 -0.002648 -0.002603 -0.008459 -0.000282 -0.001061 -0.001628 -0.000840 0.022788 -0.102892 -0.115154 0.048150 -0.010759 0.054091 0.002266 -0.109510 0.002942 0.007185 0.018057 0.002164 0.000857 0.001854 0.000213 -0.000936 -0.002094 -0.002274 -0.001336 -0.003092 -0.000494 0.006663 -0.001602 0.000587 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 47 48 49 50 51 52 53 54 55 -0.002572 -0.003268 -0.001064 0.002059 -0.000215 -0.003922 -0.001431 -0.012158 -0.003160 0.000178 0.000628 0.001885 0.022755 0.013417 0.011577 0.001648 0.034676 0.032296 -0.630044 0.003718 -0.027314 0.000254 -0.005228 -0.002491 0.001510 -0.003077 -0.009890 -0.001802 -0.000390 -0.002252 -0.001197 -0.073618 0.194972 0.172946 -0.080496 -0.013648 -0.076261 0.003427 0.219317 -0.004820 -0.000278 0.004439 0.012470 0.001881 0.001011 0.001400 0.001193 0.003554 0.003511 0.002469 0.004970 0.005935 0.002694 0.001365 0.001493 0.000457 -0.007611 -0.007254 0.000862 0.005660 0.001201 -0.000160 -0.007632 -0.003024 -0.003689 -0.009342 0.007654 0.024647 -0.001441 0.029996 0.002501 0.036624 0.019849 -0.259925 0.079448 -0.007932 -0.004065 0.000184 -0.001711 -0.000561 -0.000435 0.000101 0.000003 -0.000434 -0.000144 -0.000260 0.095474 -0.139071 -0.148571 0.069059 -0.009526 0.073839 -0.008785 -0.183116 0.004445 0.004744 0.016574 0.010409 0.006143 0.004281 0.002187 0.002598 0.002243 0.000543 0.000998 0.001406 0.002648 0.002942 0.000839 0.001203 0.000451 0.000575 0.000127 -0.000312 -0.003610 -0.000705 -0.000026 0.004595 0.002004 -0.000134 -0.000297 -0.001945 0.013740 -0.003101 0.006948 -0.000292 0.013053 -0.062646 0.246858 -0.085520 0.005973 -0.000591 0.001205 0.000970 -0.000398 -0.000006 -0.001497 0.000193 0.000045 0.000040 0.000154 0.038254 -0.073608 -0.089644 0.026202 -0.002139 0.033653 0.015660 -0.106283 -0.003605 0.001157 -0.014568 0.016147 0.001476 0.000727 0.001514 0.000880 0.001076 0.000202 0.001061 0.000561 0.006946 0.008619 0.006476 0.003643 -0.1147 -0.3002 0.9469 0.2545 0.9126 0.3201 0.9603 -0.2777 0.0283 -0.0044 -0.0025 0.0069 -0.586 -0.338 0.924 -0.209 -0.121 0.33 -0.196 -0.113 0.308 1 C 13 0.2986 0.1404 0.944 0.0829 0.9816 -0.1722 0.9508 -0.1296 -0.2814 -0.0103 -0.0076 0.018 -1.387 -1.024 2.411 -0.495 -0.365 0.86 -0.463 -0.342 0.804 2 C 13 0.4431 0.1203 0.8884 0.0052 0.9906 -0.1368 0.8964 -0.0652 -0.4383 -0.0071 -0.0042 0.0113 -0.958 -0.561 1.519 -0.342 -0.2 0.542 -0.32 -0.187 0.507 3 C 13 -0.015 0.1102 0.9938 -0.0282 0.9935 -0.1106 0.9995 0.0297 0.0118 -0.0251 -0.022 0.0472 -3.371 -2.959 6.33 -1.203 -1.056 2.259 -1.124 -0.987 2.111 4 C 13 -0.2413 0.6896 0.6828 0.3831 0.7141 -0.5859 0.8916 -0.1202 0.4365 -0.0082 -0.0018 0.01 -1.098 -0.246 1.344 -0.392 -0.088 0.48 -0.366 -0.082 0.448 5 C 13 0.3967 0.9075 0.1383 -0.1901 -0.0662 0.9795 0.898 -0.4149 0.1462 -0.0039 -0.0029 0.0067 -2.056 -1.523 3.579 -0.733 -0.543 1.277 -0.686 -0.508 1.194 6 H 1 0.232 0.9433 0.2375 -0.032 -0.2366 0.9711 0.9722 -0.2329 -0.0247 -0.0022 -0.0019 0.0041 -1.174 -1.03 2.203 -0.419 -0.367 0.786 -0.392 -0.343 0.735 7 H 1 0.5024 0.1922 0.843 0.4257 0.7937 -0.4346 0.7526 -0.5772 -0.3169 -0.0109 -0.0083 0.0191 -5.795 -4.416 10.211 -2.068 -1.576 3.643 -1.933 -1.473 3.406 8 H 1 0.2495 -0.4263 0.8695 0.6135 0.7643 0.1986 0.7492 -0.4839 -0.4522 -0.0031 -0.0029 0.0059 -1.641 -1.522 3.163 -0.586 -0.543 1.129 -0.547 -0.508 1.055 9 H 1 0.47 0.0579 0.8808 -0.0507 0.998 -0.0385 0.8812 0.0266 -0.472 -0.0032 -0.0026 0.0057 -1.682 -1.371 3.053 -0.6 -0.489 1.089 -0.561 -0.457 1.018 10 H 1 0.6757 -0.4637 0.5731 0.3281 0.8853 0.3294 -0.6601 -0.0346 0.7504 -0.0066 -0.0059 0.0124 -3.5 -3.142 6.642 -1.249 -1.121 2.37 -1.167 -1.048 2.215 11 H 1 -0.3214 0.8518 0.4137 -0.4914 -0.5235 0.6961 0.8094 0.0205 0.5868 -0.0088 -0.0028 0.0116 -4.705 -1.497 6.202 -1.679 -0.534 2.213 -1.569 -0.499 2.069 12 H 1 -0.3943 0.917 -0.0611 -0.5947 -0.2039 0.7776 0.7006 0.343 0.6257 -0.0356 -0.011 0.0466 2.579 0.794 -3.373 0.92 0.283 -1.203 0.86 0.265 -1.125 13 O 17 -0.0748 0.2652 0.9613 -0.5212 0.8115 -0.2644 0.8502 0.5208 -0.0775 -0.0149 -0.0075 0.0225 -2.004 -1.009 3.013 -0.715 -0.36 1.075 -0.669 -0.336 1.005 14 C 13 -0.5645 0.8229 0.0643 0.8039 0.5658 -0.1834 0.1873 0.0519 0.9809 -0.0674 -0.0458 0.1132 4.876 3.313 -8.19 1.74 1.182 -2.922 1.626 1.105 -2.732 15 O 17 -0.3318 0.73 0.5975 -0.1176 -0.6604 0.7416 0.936 0.1758 0.305 -0.0036 -0.002 0.0056 -1.932 -1.073 3.005 -0.689 -0.383 1.072 -0.644 -0.358 1.002 16 H 1 -0.6787 0.2205 0.7006 -0.3613 0.7303 -0.5798 0.6394 0.6466 0.416 -0.0486 -0.0108 0.0594 -6.517 -1.452 7.969 -2.326 -0.518 2.844 -2.174 -0.484 2.658 17 C 13 0.9397 -0.333 -0.0782 0.3408 0.9311 0.1302 0.0295 -0.149 0.9884 -0.208 -0.0991 0.3071 -8.023 -3.822 11.845 -2.863 -1.364 4.227 -2.676 -1.275 3.951 18 N 14 0.8475 0.503 0.1694 0.0426 -0.3826 0.9229 -0.529 0.775 0.3457 -0.6573 -0.2041 0.8614 -88.2 -27.391 115.59 -31.472 -9.774 41.246 -29.42 -9.136 38.557 19 C 13 0.8283 -0.3872 -0.4049 0.4937 0.8461 0.2008 0.2649 -0.3662 0.892 -0.1274 -0.0482 0.1756 13.517 5.11 -18.627 4.823 1.823 -6.647 4.509 1.704 -6.213 20 Si 29 -0.1577 -0.5148 0.8427 0.5128 0.6865 0.5154 0.8439 -0.5135 -0.1557 -0.0224 -0.0201 0.0425 -3.0 -2.701 5.702 -1.071 -0.964 2.035 -1.001 -0.901 1.902 21 C 13 0.0757 0.9406 0.3309 0.2854 -0.3384 0.8967 0.9554 0.0265 -0.294 -0.0058 -0.0043 0.0101 -0.779 -0.572 1.351 -0.278 -0.204 0.482 -0.26 -0.191 0.451 22 C 13 -0.1323 -0.2798 0.9509 0.4927 0.8139 0.308 0.8601 -0.5092 -0.0302 -0.0064 -0.0026 0.009 -0.865 -0.347 1.211 -0.309 -0.124 0.432 -0.288 -0.116 0.404 23 C 13 0.1303 -0.3273 0.9359 0.4699 0.8516 0.2324 0.873 -0.4095 -0.2648 -0.0028 -0.0021 0.0049 -0.375 -0.285 0.661 -0.134 -0.102 0.236 -0.125 -0.095 0.22 24 C 13 -0.026 0.4586 0.8883 -0.2287 0.8623 -0.4518 0.9732 0.2149 -0.0824 -0.0028 -0.0022 0.005 -1.514 -1.159 2.673 -0.54 -0.414 0.954 -0.505 -0.387 0.891 25 H 1 0.2283 0.2076 0.9512 0.593 0.7452 -0.3049 0.7722 -0.6337 -0.047 -0.0027 -0.0017 0.0045 -0.364 -0.234 0.597 -0.13 -0.083 0.213 -0.121 -0.078 0.199 26 C 13 0.1842 0.2235 0.9571 0.7394 0.6101 -0.2847 -0.6476 0.7602 -0.0529 -0.0088 -0.0055 0.0143 -4.689 -2.942 7.631 -1.673 -1.05 2.723 -1.564 -0.981 2.546 27 H 1 0.4729 0.8757 -0.0978 0.0773 0.0693 0.9946 0.8777 -0.4779 -0.0349 -0.002 -3.0E-4 0.0023 -0.272 -0.036 0.308 -0.097 -0.013 0.11 -0.091 -0.012 0.103 28 C 13 0.1458 0.074 0.9865 0.1146 0.9892 -0.0911 0.9827 -0.1264 -0.1357 -0.0011 -0.001 0.0021 -0.598 -0.535 1.133 -0.214 -0.191 0.404 -0.2 -0.178 0.378 29 H 1 0.2756 0.217 0.9365 0.686 0.638 -0.3497 -0.6733 0.7388 0.027 -0.0017 -0.0014 0.0031 -0.886 -0.757 1.643 -0.316 -0.27 0.586 -0.296 -0.252 0.548 30 H 1 0.533 0.8368 0.1255 0.0298 -0.1668 0.9855 0.8456 -0.5215 -0.1139 -9.0E-4 -9.0E-4 0.0018 -0.491 -0.467 0.957 -0.175 -0.166 0.342 -0.164 -0.156 0.319 31 H 1 0.7151 0.4757 -0.5123 -0.22 0.8487 0.481 0.6635 -0.2313 0.7115 -0.146 0.0466 0.0994 -19.593 6.256 13.337 -6.991 2.232 4.759 -6.536 2.087 4.449 32 C 13 -0.5539 0.7928 -0.2544 0.1504 0.3957 0.906 0.8189 0.4636 -0.3384 -0.1763 -0.1581 0.3344 -23.66 -21.22 44.88 -8.443 -7.572 16.014 -7.892 -7.078 14.97 33 C 13 0.1091 0.502 0.858 -0.5463 0.7514 -0.3701 0.8304 0.4283 -0.3562 -0.1865 -0.1525 0.339 -25.027 -20.46 45.487 -8.93 -7.301 16.231 -8.348 -6.825 15.173 34 C 13 0.8244 0.4423 -0.3531 -0.1877 0.8023 0.5667 0.5339 -0.4009 0.7444 -0.1459 0.0624 0.0836 -19.583 8.369 11.214 -6.988 2.986 4.001 -6.532 2.792 3.741 35 C 13 0.6364 0.2995 0.7108 -0.5819 -0.4184 0.6974 -0.5063 0.8574 0.092 -0.0202 -0.0015 0.0217 -10.772 -0.815 11.587 -3.844 -0.291 4.135 -3.593 -0.272 3.865 36 H 1 0.8229 0.4327 -0.3683 -0.3867 0.9014 0.195 0.4163 -0.018 0.9091 -0.1505 0.0632 0.0872 -20.189 8.483 11.706 -7.204 3.027 4.177 -6.734 2.83 3.905 37 C 13 0.8198 -0.2975 0.4893 -0.5694 -0.5145 0.6412 -0.061 0.8042 0.5912 -0.022 -0.0025 0.0245 -11.725 -1.334 13.059 -4.184 -0.476 4.66 -3.911 -0.445 4.356 38 H 1 -0.2996 0.8783 0.3727 0.4971 -0.1897 0.8467 0.8143 0.4389 -0.3798 -0.2128 -0.1932 0.406 -28.552 -25.927 54.479 -10.188 -9.251 19.439 -9.524 -8.648 18.172 39 C 13 0.7729 0.6215 -0.1279 -0.3678 0.6031 0.7078 0.517 -0.5 0.6948 -0.0064 -0.0024 0.0088 -3.416 -1.302 4.719 -1.219 -0.465 1.684 -1.14 -0.434 1.574 40 H 1 0.9332 0.1416 -0.3303 -0.1633 0.9858 -0.039 0.3201 0.0903 0.9431 -0.0067 -0.0022 0.0089 -3.584 -1.168 4.752 -1.279 -0.417 1.695 -1.195 -0.39 1.585 41 H 1 -0.3011 0.8777 0.3729 0.8185 0.4384 -0.3711 0.4892 -0.1935 0.8504 -0.0296 -0.0013 0.0309 -15.803 -0.687 16.49 -5.639 -0.245 5.884 -5.271 -0.229 5.5 42 H 1 -0.4758 0.7644 -0.4352 0.7481 0.0914 -0.6573 0.4627 0.6383 0.6153 -0.0148 -0.0119 0.0267 -1.988 -1.6 3.589 -0.709 -0.571 1.28 -0.663 -0.534 1.197 43 C 13 -0.6684 0.2287 0.7078 0.008 0.9537 -0.3006 0.7438 0.1953 0.6392 -0.0045 -0.004 0.0085 -0.599 -0.535 1.135 -0.214 -0.191 0.405 -0.2 -0.179 0.378 44 C 13 0.6625 -0.5759 -0.479 0.3574 0.805 -0.4736 0.6583 0.1426 0.7391 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-7.149 2.994 4.155 -6.683 2.798 3.884 37 C 13 0.8194 -0.2967 0.4905 -0.57 -0.5129 0.642 -0.0611 0.8056 0.5894 -0.022 -0.0025 0.0245 -11.739 -1.331 13.07 -4.189 -0.475 4.664 -3.916 -0.444 4.36 38 H 1 -0.2998 0.8794 0.37 0.4934 -0.189 0.849 0.8165 0.4371 -0.3772 -0.2137 -0.194 0.4076 -28.671 -26.032 54.703 -10.23 -9.289 19.519 -9.564 -8.683 18.247 39 C 13 0.7791 0.6118 -0.1364 -0.3594 0.6142 0.7025 0.5136 -0.4983 0.6985 -0.0064 -0.0023 0.0088 -3.441 -1.234 4.674 -1.228 -0.44 1.668 -1.148 -0.412 1.559 40 H 1 0.9323 0.1522 -0.328 -0.173 0.9843 -0.0349 0.3176 0.0893 0.944 -0.0068 -0.0021 0.0088 -3.609 -1.109 4.718 -1.288 -0.396 1.684 -1.204 -0.37 1.574 41 H 1 -0.3012 0.8788 0.3702 0.8206 0.4366 -0.3687 0.4857 -0.1928 0.8526 -0.0298 -0.0012 0.0311 -15.907 -0.665 16.572 -5.676 -0.237 5.913 -5.306 -0.222 5.528 42 H 1 -0.4759 0.7632 -0.437 0.7478 0.0896 -0.6578 0.4629 0.6399 0.6134 -0.015 -0.0121 0.0271 -2.011 -1.625 3.636 -0.718 -0.58 1.297 -0.671 -0.542 1.213 43 C 13 -0.6686 0.2272 0.708 0.0076 0.9542 -0.2991 0.7436 0.1946 0.6397 -0.0045 -0.004 0.0085 -0.604 -0.539 1.143 -0.215 -0.192 0.408 -0.201 -0.18 0.381 44 C 13 0.662 -0.5788 -0.4761 0.3603 0.8028 -0.475 0.6572 0.1429 0.7401 -0.0032 -0.0026 0.0058 -1.71 -1.397 3.107 -0.61 -0.498 1.109 -0.57 -0.466 1.036 45 H 1 -0.5346 -0.3276 0.779 -0.5529 0.8327 -0.0292 0.6391 0.4464 0.6263 -0.0019 -0.0016 0.0035 -1.033 -0.855 1.888 -0.369 -0.305 0.674 -0.345 -0.285 0.63 46 H 1 0.1653 0.7205 -0.6735 -0.4693 0.6581 0.5888 0.8674 0.2188 0.4469 -0.0025 -0.002 0.0046 -1.351 -1.086 2.437 -0.482 -0.388 0.87 -0.451 -0.362 0.813 47 H 1 -0.6016 0.2925 0.7433 -0.401 0.6942 -0.5978 0.6908 0.6577 0.3003 -0.0035 -0.0018 0.0054 -0.474 -0.247 0.721 -0.169 -0.088 0.257 -0.158 -0.082 0.241 48 C 13 -0.5542 0.7028 0.446 0.2086 -0.4014 0.8918 0.8058 0.5873 0.0758 -0.0026 -0.0023 0.0049 -1.411 -1.203 2.614 -0.503 -0.429 0.933 -0.471 -0.401 0.872 49 H 1 0.7539 -0.4027 -0.5191 0.2798 -0.518 0.8083 0.5944 0.7546 0.2779 -0.002 -0.0017 0.0037 -1.055 -0.897 1.952 -0.377 -0.32 0.697 -0.352 -0.299 0.651 50 H 1 0.6858 -0.4079 -0.6028 0.4321 -0.4382 0.7882 0.5857 0.801 0.1242 -0.0043 -0.0026 0.007 -2.321 -1.413 3.734 -0.828 -0.504 1.332 -0.774 -0.471 1.246 51 H 1 -0.5949 0.6602 -0.4584 -0.6875 -0.1225 0.7158 0.4165 0.741 0.5267 -0.0071 -0.0042 0.0113 -0.953 -0.562 1.515 -0.34 -0.2 0.54 -0.318 -0.187 0.505 52 C 13 0.8976 -0.4335 0.0802 0.3945 0.7086 -0.585 0.1968 0.5567 0.807 -0.0074 -0.0059 0.0133 -3.971 -3.134 7.105 -1.417 -1.118 2.535 -1.325 -1.045 2.37 53 H 1 0.9936 -0.0492 -0.1012 0.0684 -0.4498 0.8905 0.0893 0.8918 0.4436 -0.0067 -0.0048 0.0115 -3.55 -2.571 6.12 -1.267 -0.917 2.184 -1.184 -0.857 2.042 54 H 1 0 3-A -1425.3503755 2.055298 0. 2.00166 7.606E-9 7.964E-7 9.8262277,-16.2835513,6.4573237,-18.1916061,2.3112318,7.4371755 C01 [X(C24H27N1O2Si1)] -1.5700044 -4.1888953 0.2070249 362.3477999999998 AuxInfo=1/0/N:44,48,52,28,39,24,26,35,37,1,2,22,23,5,3,33,34,21,17,19,14,43,4,32,18,15,13,20/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,26.1/rA:55CCCCCHHHHHHHOC3O1HC3N2C3SiC3C3C3C3HC3HC3HHHCC3C3C3HC3HC3HHHCCHHHCHHHCHHH/rB:s1;s2;s3;s1s4;s1;s1;s2;s2;s3;s3;s5;s4;s13;s14;s5;s4;s14s17;s17;s19;s20;s21;s21;s22;s22;s23;s23;s24s26;s24;s26;s28;s19s20;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;s20;s43;s44;s44;s44;s43;s48;s48;s48;s43;s52;s52;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-06-01 CROIX 33 TSS ES64L-G16RevC.01 UwB97XD 6-311++G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/6-311++G(d,p) Freq 2 Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/6-311++G(d,p) 1/5=1,7=1,8=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=4,6=6,7=1111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/5=101/1 5/5=2,8=3,13=1,38=6,98=1/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/5=1,7=1,8=1,10=4,11=1,30=1/3 99//99 33 TSS Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "P01_J327_33_TSS_wb97xd_trip.chk" 2.0553 435.675 0.411 484.636 -4.081 -35.709 397.298 339.856 -2.016 389.767 -0.837 -15.519 321.260 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 47 48 49 50 51 52 53 54 55 C C C C C H H H H H H H O C O H C N C Si C C C C H C H C H H H C C C C H C H C H H H C C H H H C H H H C H H H 13 13 13 13 13 1 1 1 1 1 1 1 17 13 17 1 13 14 13 29 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.00016 0.00555 0.00188 0.01515 0.00148 0.00020 0.00012 0.00078 0.00039 -0.00010 0.00005 0.00002 0.00066 -0.00491 0.00492 -0.00003 -0.02330 0.07569 0.21153 0.04505 0.02165 0.00305 0.00040 0.00144 0.00011 -0.00010 0.00002 0.00028 0.00016 0.00006 -0.00003 0.00281 0.02868 0.03962 -0.02128 -0.00461 -0.02058 -0.00470 0.02245 0.00204 0.00233 -0.00570 0.00743 0.00186 0.00005 0.00062 0.00001 -0.00107 -0.00001 -0.00008 0.00002 0.00061 0.00026 0.00016 0.00025 -0.09250 3.12151 1.05671 8.51845 0.83263 0.44873 0.27814 1.74424 0.87569 -0.21364 0.10421 0.05494 -0.19968 -2.76148 -1.48979 -0.06370 -13.09452 12.22745 118.89782 -20.01869 12.16821 1.71432 0.22250 0.81033 0.25022 -0.05830 0.03485 0.15484 0.35443 0.13994 -0.06688 1.57763 16.12289 22.26986 -11.96004 -10.29536 -11.56925 -10.51249 12.61628 4.57015 5.20532 -12.73127 4.17628 1.04773 0.10959 1.38860 0.03090 -0.59876 -0.01346 -0.18835 0.03645 0.34226 0.57022 0.35895 0.56072 -0.03301 1.11383 0.37706 3.03959 0.29710 0.16012 0.09925 0.62239 0.31247 -0.07623 0.03718 0.01961 -0.07125 -0.98536 -0.53159 -0.02273 -4.67245 4.36306 42.42570 -7.14317 4.34192 0.61171 0.07939 0.28915 0.08928 -0.02080 0.01243 0.05525 0.12647 0.04993 -0.02386 0.56294 5.75305 7.94644 -4.26764 -3.67364 -4.12820 -3.75112 4.50180 1.63074 1.85739 -4.54283 1.49020 0.37386 0.03910 0.49549 0.01103 -0.21365 -0.00480 -0.06721 0.01301 0.12213 0.20347 0.12808 0.20008 -0.03085 1.04122 0.35248 2.84145 0.27774 0.14968 0.09278 0.58181 0.29210 -0.07126 0.03476 0.01833 -0.06661 -0.92113 -0.49694 -0.02125 -4.36786 4.07864 39.66004 -6.67752 4.05888 0.57183 0.07422 0.27030 0.08346 -0.01945 0.01162 0.05165 0.11822 0.04668 -0.02231 0.52624 5.37802 7.42842 -3.98944 -3.43416 -3.85909 -3.50659 4.20834 1.52444 1.73631 -4.24669 1.39306 0.34948 0.03655 0.46319 0.01031 -0.19972 -0.00449 -0.06283 0.01216 0.11416 0.19020 0.11973 0.18704 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 47 48 49 50 51 52 53 54 55 0.006181 0.015776 0.007715 0.047246 0.007256 0.004751 0.003802 0.006687 0.002042 0.003752 0.001801 0.006036 0.014476 0.013990 -0.044750 0.004539 0.001095 -0.191058 -0.231525 -0.088183 0.024512 0.008740 0.005924 0.003210 0.004668 0.001903 0.002641 0.001292 0.002025 0.000596 0.001022 -0.027557 0.167452 0.186860 -0.073188 -0.003115 -0.077488 -0.015490 0.205339 -0.001902 -0.005051 0.003783 -0.004359 0.002698 0.000770 0.000402 0.002919 0.000990 0.002271 0.000037 -0.000139 -0.002534 -0.006394 -0.006500 -0.001996 -0.001990 -0.007525 -0.004207 -0.022069 -0.004707 -0.002039 -0.001850 0.000831 -0.000812 -0.002574 -0.006019 -0.007162 -0.025035 0.000033 -0.057750 -0.002652 0.017246 -0.099992 0.323976 -0.031047 -0.004167 -0.005650 0.000142 -0.001010 -0.002006 0.000719 0.005783 -0.001060 -0.000959 0.001036 -0.000177 0.005741 -0.064782 -0.071278 0.025127 0.013857 0.023180 0.013303 -0.094273 -0.001111 -0.002099 -0.022107 0.002265 -0.003569 -0.002642 -0.000614 -0.001977 0.001135 0.000020 0.001312 0.003257 0.003039 -0.000221 0.008131 0.001420 -0.004191 -0.008250 -0.003508 -0.025177 -0.002549 -0.002712 -0.001952 -0.007518 -0.001230 -0.001178 0.004219 0.001126 0.010558 -0.014023 0.102501 -0.001887 -0.018342 0.291050 -0.092451 0.119230 -0.020345 -0.003090 -0.006066 -0.002200 -0.002662 -0.002623 -0.008424 -0.000233 -0.001066 -0.001632 -0.000845 0.021816 -0.102671 -0.115583 0.048061 -0.010742 0.054308 0.002188 -0.111066 0.003013 0.007150 0.018325 0.002094 0.000871 0.001872 0.000212 -0.000942 -0.002125 -0.002291 -0.001349 -0.003118 -0.000505 0.006615 -0.001632 0.000576 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 47 48 49 50 51 52 53 54 55 -0.002571 -0.003397 -0.001013 0.001891 -0.000151 -0.003991 -0.001467 -0.012393 -0.003211 0.000162 0.000627 0.001932 0.022669 0.013354 0.011328 0.001630 0.034459 0.032975 -0.631276 0.003973 -0.027450 0.000194 -0.005242 -0.002500 0.001507 -0.003101 -0.009905 -0.001816 -0.000398 -0.002258 -0.001211 -0.072617 0.193864 0.172640 -0.079595 -0.013659 -0.075441 0.003415 0.219885 -0.004806 -0.000356 0.004536 0.012659 0.001887 0.001018 0.001408 0.001194 0.003576 0.003537 0.002485 0.005001 0.005920 0.002713 0.001387 0.001500 0.000449 -0.007794 -0.007260 0.000652 0.005573 0.001205 -0.000161 -0.007755 -0.003054 -0.003693 -0.009358 0.007617 0.024255 -0.001461 0.029201 0.002469 0.035939 0.018893 -0.259665 0.079480 -0.007887 -0.004137 0.000283 -0.001746 -0.000582 -0.000422 0.000230 0.000040 -0.000444 -0.000128 -0.000259 0.094968 -0.138752 -0.147912 0.068272 -0.009460 0.073029 -0.008810 -0.183131 0.004412 0.004707 0.016563 0.010533 0.006192 0.004290 0.002197 0.002615 0.002252 0.000533 0.000998 0.001405 0.002600 0.002935 0.000830 0.001204 0.000423 0.000625 0.000082 -0.000310 -0.003543 -0.000735 -0.000023 0.004720 0.002066 -0.000128 -0.000310 -0.001907 0.013285 -0.003096 0.006427 -0.000300 0.012794 -0.061940 0.246304 -0.086374 0.005976 -0.000585 0.001187 0.001000 -0.000410 -0.000029 -0.001646 0.000208 0.000047 0.000025 0.000156 0.038182 -0.072740 -0.089339 0.025448 -0.002223 0.033090 0.015653 -0.105592 -0.003509 0.001154 -0.014603 0.016349 0.001484 0.000731 0.001522 0.000886 0.001058 0.000196 0.001058 0.000542 0.006922 0.008676 0.006434 0.003643 PT409508.600S 2020-12-11T13:10:31.000+01:00 -0.1108 -0.2886 0.951 0.2539 0.9169 0.3078 0.9609 -0.2756 0.0283 -0.0044 -0.0026 0.0069 -0.587 -0.343 0.93 -0.209 -0.123 0.332 -0.196 -0.115 0.31 1 C 13 0.2967 0.1354 0.9453 0.0856 0.9821 -0.1676 0.9511 -0.1307 -0.2798 -0.0106 -0.0079 0.0185 -1.423 -1.064 2.487 -0.508 -0.38 0.888 -0.475 -0.355 0.83 2 C 13 0.443 0.1291 0.8872 -0.0028 0.9898 -0.1426 0.8965 -0.0607 -0.4388 -0.0071 -0.0042 0.0113 -0.956 -0.566 1.521 -0.341 -0.202 0.543 -0.319 -0.189 0.507 3 C 13 -0.0117 0.105 0.9944 -0.0261 0.9941 -0.1052 0.9996 0.0272 0.0089 -0.0252 -0.0221 0.0473 -3.384 -2.964 6.348 -1.207 -1.058 2.265 -1.129 -0.989 2.117 4 C 13 -0.2394 0.6935 0.6796 0.3759 0.7115 -0.5937 0.8952 -0.1133 0.431 -0.0081 -0.0018 0.01 -1.091 -0.246 1.336 -0.389 -0.088 0.477 -0.364 -0.082 0.446 5 C 13 0.3949 0.9049 0.1584 -0.198 -0.0845 0.9765 0.8971 -0.4171 0.1458 -0.0039 -0.0029 0.0068 -2.086 -1.543 3.629 -0.744 -0.551 1.295 -0.696 -0.515 1.211 6 H 1 0.2363 0.9462 0.2211 -0.029 -0.2206 0.9749 0.9712 -0.2368 -0.0247 -0.0022 -0.0019 0.0042 -1.185 -1.036 2.221 -0.423 -0.37 0.793 -0.395 -0.346 0.741 7 H 1 0.498 0.1826 0.8477 0.4329 0.7948 -0.4254 0.7514 -0.5788 -0.3168 -0.0111 -0.0084 0.0195 -5.9 -4.506 10.406 -2.105 -1.608 3.713 -1.968 -1.503 3.471 8 H 1 0.2265 -0.4548 0.8613 0.6271 0.7447 0.2283 0.7452 -0.4884 -0.4539 -0.0031 -0.0029 0.006 -1.667 -1.538 3.205 -0.595 -0.549 1.144 -0.556 -0.513 1.069 9 H 1 0.4694 0.0628 0.8807 -0.0511 0.9977 -0.0439 0.8815 0.0244 -0.4716 -0.0032 -0.0026 0.0057 -1.683 -1.375 3.058 -0.601 -0.491 1.091 -0.562 -0.459 1.02 10 H 1 0.6789 -0.4549 0.5763 0.3212 0.8898 0.3241 -0.6602 -0.035 0.7503 -0.0066 -0.0059 0.0125 -3.501 -3.151 6.653 -1.249 -1.124 2.374 -1.168 -1.051 2.219 11 H 1 -0.3217 0.8532 0.4105 -0.4896 -0.521 0.6992 0.8104 0.024 0.5853 -0.0088 -0.0028 0.0116 -4.7 -1.487 6.187 -1.677 -0.531 2.207 -1.568 -0.496 2.064 12 H 1 -0.3877 0.9197 -0.0612 -0.5844 -0.194 0.7879 0.7128 0.3412 0.6127 -0.0355 -0.0107 0.0462 2.567 0.774 -3.341 0.916 0.276 -1.192 0.856 0.258 -1.115 13 O 17 -0.0764 0.2696 0.9599 -0.521 0.8101 -0.269 0.8501 0.5207 -0.0786 -0.0148 -0.0075 0.0223 -1.983 -1.01 2.993 -0.708 -0.36 1.068 -0.661 -0.337 0.998 14 C 13 -0.5596 0.8261 0.0659 0.8065 0.5612 -0.1859 0.1905 0.0509 0.9804 -0.0649 -0.0436 0.1085 4.697 3.155 -7.852 1.676 1.126 -2.802 1.567 1.052 -2.619 15 O 17 -0.3267 0.7356 0.5935 -0.1184 -0.6548 0.7465 0.9377 0.1736 0.301 -0.0036 -0.002 0.0056 -1.93 -1.075 3.006 -0.689 -0.384 1.072 -0.644 -0.359 1.003 16 H 1 -0.6682 0.2124 0.713 -0.3792 0.7273 -0.572 0.6401 0.6526 0.4054 -0.0482 -0.0108 0.059 -6.469 -1.447 7.916 -2.308 -0.516 2.825 -2.158 -0.483 2.641 17 C 13 0.9366 -0.3414 -0.0784 0.3492 0.9278 0.1313 0.0279 -0.1504 0.9882 -0.2047 -0.0963 0.301 -7.893 -3.716 11.609 -2.817 -1.326 4.142 -2.633 -1.239 3.872 18 N 14 0.8477 0.5023 0.1705 0.0403 -0.3815 0.9235 -0.5289 0.776 0.3437 -0.6578 -0.2055 0.8633 -88.271 -27.581 115.852 -31.497 -9.842 41.339 -29.444 -9.2 38.644 19 C 13 0.8288 -0.3895 -0.4016 0.4945 0.8457 0.2004 0.2616 -0.3647 0.8936 -0.1286 -0.0492 0.1777 13.638 5.218 -18.856 4.867 1.862 -6.728 4.549 1.741 -6.29 20 Si 29 -0.1539 -0.5072 0.848 0.5142 0.6917 0.5071 0.8437 -0.5141 -0.1543 -0.0225 -0.0202 0.0427 -3.018 -2.71 5.727 -1.077 -0.967 2.044 -1.007 -0.904 1.91 21 C 13 0.0782 0.9443 0.3195 0.2917 -0.3282 0.8985 0.9533 0.023 -0.3011 -0.0058 -0.0042 0.0101 -0.783 -0.566 1.349 -0.279 -0.202 0.481 -0.261 -0.189 0.45 22 C 13 -0.1413 -0.2826 0.9488 0.491 0.8122 0.3151 0.8596 -0.5103 -0.024 -0.0065 -0.0026 0.009 -0.867 -0.344 1.212 -0.309 -0.123 0.432 -0.289 -0.115 0.404 23 C 13 0.13 -0.338 0.9321 0.4751 0.8464 0.2406 0.8703 -0.4116 -0.2706 -0.0028 -0.0021 0.0049 -0.377 -0.286 0.662 -0.134 -0.102 0.236 -0.126 -0.095 0.221 24 C 13 -0.0253 0.4677 0.8835 -0.2278 0.8579 -0.4606 0.9734 0.2129 -0.0848 -0.0029 -0.0022 0.005 -1.527 -1.166 2.694 -0.545 -0.416 0.961 -0.509 -0.389 0.899 25 H 1 0.2302 0.2149 0.9491 0.5937 0.7418 -0.3119 0.7711 -0.6353 -0.0432 -0.0027 -0.0018 0.0045 -0.367 -0.235 0.601 -0.131 -0.084 0.215 -0.122 -0.078 0.201 26 C 13 0.1816 0.2316 0.9557 0.7414 0.6063 -0.2878 -0.6461 0.7608 -0.0616 -0.0088 -0.0055 0.0143 -4.684 -2.96 7.644 -1.671 -1.056 2.728 -1.562 -0.987 2.55 27 H 1 0.4734 0.874 -0.1094 0.0748 0.0838 0.9937 0.8776 -0.4786 -0.0257 -0.0021 -2.0E-4 0.0023 -0.278 -0.028 0.306 -0.099 -0.01 0.109 -0.093 -0.009 0.102 28 C 13 0.1477 0.071 0.9865 0.1166 0.9892 -0.0886 0.9821 -0.1281 -0.1378 -0.0011 -0.001 0.0021 -0.602 -0.539 1.141 -0.215 -0.192 0.407 -0.201 -0.18 0.381 29 H 1 0.2717 0.2187 0.9372 0.6889 0.6358 -0.3481 -0.672 0.7402 0.0221 -0.0017 -0.0014 0.0031 -0.888 -0.76 1.647 -0.317 -0.271 0.588 -0.296 -0.253 0.549 30 H 1 0.5329 0.8428 0.0755 0.0558 -0.1241 0.9907 0.8443 -0.5238 -0.1132 -9.0E-4 -9.0E-4 0.0018 -0.496 -0.469 0.965 -0.177 -0.167 0.344 -0.165 -0.156 0.322 31 H 1 0.7129 0.4752 -0.5157 -0.2192 0.8496 0.4798 0.6661 -0.229 0.7098 -0.1447 0.046 0.0986 -19.411 6.178 13.233 -6.926 2.204 4.722 -6.475 2.061 4.414 32 C 13 -0.5516 0.7938 -0.2562 0.1501 0.3966 0.9056 0.8205 0.4611 -0.3379 -0.176 -0.1575 0.3335 -23.619 -21.138 44.756 -8.428 -7.542 15.97 -7.878 -7.051 14.929 33 C 13 0.1052 0.5059 0.8561 -0.5454 0.7492 -0.3757 0.8315 0.4274 -0.3548 -0.1866 -0.1522 0.3387 -25.034 -20.419 45.453 -8.933 -7.286 16.219 -8.35 -6.811 15.161 34 C 13 0.8264 0.4402 -0.351 -0.1864 0.8022 0.5672 0.5313 -0.4033 0.745 -0.1446 0.0616 0.083 -19.402 8.268 11.134 -6.923 2.95 3.973 -6.472 2.758 3.714 35 C 13 0.636 0.3018 0.7102 -0.5824 -0.4161 0.6984 -0.5063 0.8578 0.0889 -0.0202 -0.0015 0.0217 -10.756 -0.816 11.572 -3.838 -0.291 4.129 -3.588 -0.272 3.86 36 H 1 0.8249 0.431 -0.3659 -0.3876 0.9023 0.189 0.4116 -0.0141 0.9113 -0.1493 0.0625 0.0868 -20.035 8.39 11.645 -7.149 2.994 4.155 -6.683 2.798 3.884 37 C 13 0.8194 -0.2967 0.4905 -0.57 -0.5129 0.642 -0.0611 0.8056 0.5894 -0.022 -0.0025 0.0245 -11.739 -1.331 13.07 -4.189 -0.475 4.664 -3.916 -0.444 4.36 38 H 1 -0.2998 0.8794 0.37 0.4934 -0.189 0.849 0.8165 0.4371 -0.3772 -0.2137 -0.194 0.4076 -28.671 -26.032 54.703 -10.23 -9.289 19.519 -9.564 -8.683 18.247 39 C 13 0.7791 0.6118 -0.1364 -0.3594 0.6142 0.7025 0.5136 -0.4983 0.6985 -0.0064 -0.0023 0.0088 -3.441 -1.234 4.674 -1.228 -0.44 1.668 -1.148 -0.412 1.559 40 H 1 0.9323 0.1522 -0.328 -0.173 0.9843 -0.0349 0.3176 0.0893 0.944 -0.0068 -0.0021 0.0088 -3.609 -1.109 4.718 -1.288 -0.396 1.684 -1.204 -0.37 1.574 41 H 1 -0.3012 0.8788 0.3702 0.8206 0.4366 -0.3687 0.4857 -0.1928 0.8526 -0.0298 -0.0012 0.0311 -15.907 -0.665 16.572 -5.676 -0.237 5.913 -5.306 -0.222 5.528 42 H 1 -0.4759 0.7632 -0.437 0.7478 0.0896 -0.6578 0.4629 0.6399 0.6134 -0.015 -0.0121 0.0271 -2.011 -1.625 3.636 -0.718 -0.58 1.297 -0.671 -0.542 1.213 43 C 13 -0.6686 0.2272 0.708 0.0076 0.9542 -0.2991 0.7436 0.1946 0.6397 -0.0045 -0.004 0.0085 -0.604 -0.539 1.143 -0.215 -0.192 0.408 -0.201 -0.18 0.381 44 C 13 0.662 -0.5788 -0.4761 0.3603 0.8028 -0.475 0.6572 0.1429 0.7401 -0.0032 -0.0026 0.0058 -1.71 -1.397 3.107 -0.61 -0.498 1.109 -0.57 -0.466 1.036 45 H 1 -0.5346 -0.3276 0.779 -0.5529 0.8327 -0.0292 0.6391 0.4464 0.6263 -0.0019 -0.0016 0.0035 -1.033 -0.855 1.888 -0.369 -0.305 0.674 -0.345 -0.285 0.63 46 H 1 0.1653 0.7205 -0.6735 -0.4693 0.6581 0.5888 0.8674 0.2188 0.4469 -0.0025 -0.002 0.0046 -1.351 -1.086 2.437 -0.482 -0.388 0.87 -0.451 -0.362 0.813 47 H 1 -0.6016 0.2925 0.7433 -0.401 0.6942 -0.5978 0.6908 0.6577 0.3003 -0.0035 -0.0018 0.0054 -0.474 -0.247 0.721 -0.169 -0.088 0.257 -0.158 -0.082 0.241 48 C 13 -0.5542 0.7028 0.446 0.2086 -0.4014 0.8918 0.8058 0.5873 0.0758 -0.0026 -0.0023 0.0049 -1.411 -1.203 2.614 -0.503 -0.429 0.933 -0.471 -0.401 0.872 49 H 1 0.7539 -0.4027 -0.5191 0.2798 -0.518 0.8083 0.5944 0.7546 0.2779 -0.002 -0.0017 0.0037 -1.055 -0.897 1.952 -0.377 -0.32 0.697 -0.352 -0.299 0.651 50 H 1 0.6858 -0.4079 -0.6028 0.4321 -0.4382 0.7882 0.5857 0.801 0.1242 -0.0043 -0.0026 0.007 -2.321 -1.413 3.734 -0.828 -0.504 1.332 -0.774 -0.471 1.246 51 H 1 -0.5949 0.6602 -0.4584 -0.6875 -0.1225 0.7158 0.4165 0.741 0.5267 -0.0071 -0.0042 0.0113 -0.953 -0.562 1.515 -0.34 -0.2 0.54 -0.318 -0.187 0.505 52 C 13 0.8976 -0.4335 0.0802 0.3945 0.7086 -0.585 0.1968 0.5567 0.807 -0.0074 -0.0059 0.0133 -3.971 -3.134 7.105 -1.417 -1.118 2.535 -1.325 -1.045 2.37 53 H 1 0.9936 -0.0492 -0.1012 0.0684 -0.4498 0.8905 0.0893 0.8918 0.4436 -0.0067 -0.0048 0.0115 -3.55 -2.571 6.12 -1.267 -0.917 2.184 -1.184 -0.857 2.042 54 H 1 0 3-A -1425.3503755 2.055298 0. 2.00166 1.465E-9 7.964E-7 0.4553054 0.4815276 -1424.8688479 -1424.8679037 -1424.9523822 9.8262261,-16.2835511,6.4573249,-18.1916058,2.3112325,7.4371751 C01 [X(C24H27N1O2Si1)] -1.5700045 -4.1888954 0.207025 0.1600796 -0.0048953 -0.0416113 0.0115048 0.0699341 -0.0397297 -0.1054544 0.0082081 0.055467 0.1585467 -0.0026535 -0.0445776 0.007906 0.0512125 -0.0006565 0.0027245 -0.0244879 0.0267565 0.0894791 -0.0000496 0.058341 -0.0488868 -0.018551 0.0390579 -0.0459035 -0.01415 0.0986152 0.1746476 0.4471509 -0.0821598 0.07212 0.7695899 -0.053086 0.0184841 0.0349673 0.3786034 0.0588608 0.0221501 0.0016721 -0.0216354 0.0138157 -0.0083984 0.0582203 -0.0060298 -0.0433291 0.0871 -0.0598206 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