Gaussian 16 GINC-COMET-10-08 VOLGA Volga benzyl cation radical ES64L-G16RevC.01 UB3LYP 6-31G(d) FOpt # opt freq=noraman ub3lyp/6-31g(d) scrf=(iefpcm,solvent=benzene) int=ultrafine scf=xqc g16 Output=P8-b.log 0.7774 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 H C C C C C C H H C C H N S O O C C C C C C H H H H C H H H C H H H 1 13 13 13 13 13 13 1 1 13 13 1 14 33 17 17 13 13 13 13 13 13 1 1 1 1 13 1 1 1 13 1 1 1 0.00046 -0.00437 0.00255 0.00856 0.00319 -0.00346 -0.00513 -0.00033 0.00042 -0.03820 0.05211 -0.00755 0.02197 0.01442 0.00053 0.00095 0.00451 0.00082 0.00140 0.00077 -0.00030 -0.00006 0.00013 -0.00003 0.00007 0.00005 -0.00017 0.00023 0.00003 0.00008 0.07422 -0.01102 -0.01073 -0.00028 2.06980 -4.91036 2.86982 9.62036 3.58276 -3.88413 -5.76956 -1.46485 1.86335 -42.94467 58.58226 -33.75564 7.09718 4.95440 -0.32296 -0.57760 5.07310 0.92484 1.57504 0.86583 -0.34164 -0.07096 0.56948 -0.15542 0.29407 0.22202 -0.18676 1.02068 0.12802 0.34828 83.44286 -49.24699 -47.95157 -1.26233 0.73855 -1.75214 1.02402 3.43278 1.27842 -1.38595 -2.05872 -0.52269 0.66489 -15.32373 20.90361 -12.04485 2.53245 1.76785 -0.11524 -0.20610 1.81021 0.33000 0.56201 0.30895 -0.12191 -0.02532 0.20320 -0.05546 0.10493 0.07922 -0.06664 0.36420 0.04568 0.12427 29.77449 -17.57255 -17.11031 -0.45043 0.69041 -1.63792 0.95727 3.20901 1.19508 -1.29561 -1.92452 -0.48862 0.62155 -14.32480 19.54094 -11.25967 2.36736 1.65261 -0.10773 -0.19267 1.69220 0.30849 0.52538 0.28881 -0.11396 -0.02367 0.18996 -0.05184 0.09809 0.07406 -0.06230 0.34046 0.04270 0.11617 27.83354 -16.42703 -15.99492 -0.42107 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 -0.002064 -0.012216 0.005110 0.016924 0.007133 -0.011243 -0.011448 -0.000313 0.000154 -0.050490 0.192578 -0.003545 -0.023985 -0.006055 -0.007116 -0.002114 0.000198 0.002739 0.001742 0.000737 0.000820 0.000545 0.004045 0.000142 0.000310 0.001178 0.000549 0.000499 0.000269 0.000429 0.262807 0.018841 -0.018262 -0.001006 0.004252 0.005320 -0.001139 -0.004353 -0.001106 0.003627 0.004297 0.001611 0.000438 0.001985 -0.066331 0.022964 0.005289 0.002235 0.011952 -0.000150 0.000820 -0.000926 -0.000202 0.001117 -0.000646 -0.000130 -0.002363 -0.000540 -0.000104 -0.000568 -0.000167 -0.000196 0.000039 -0.000172 -0.080629 0.011659 0.022730 -0.000756 -0.002188 0.006896 -0.003971 -0.012572 -0.006027 0.007616 0.007151 -0.001297 -0.000592 0.048505 -0.126246 -0.019419 0.018696 0.003821 -0.004836 0.002265 -0.001018 -0.001813 -0.001540 -0.001854 -0.000175 -0.000415 -0.001682 0.000398 -0.000205 -0.000611 -0.000383 -0.000303 -0.000308 -0.000257 -0.182178 -0.030500 -0.004468 0.001762 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 0.002805 0.019073 -0.010470 -0.023977 -0.010953 0.016944 0.019203 0.001099 0.000976 0.088015 -0.302452 0.013899 -0.087207 0.033555 -0.000269 0.000111 -0.008483 0.003566 0.002563 0.003191 -0.002682 -0.002525 0.000702 -0.000505 -0.000576 -0.000426 -0.000405 -0.000282 -0.000439 -0.000428 -0.418951 0.027867 -0.000775 -0.000261 -0.002094 0.012664 -0.007759 -0.018648 -0.010532 0.012614 0.011479 -0.000864 0.000359 0.089136 -0.246555 -0.016304 -0.087780 0.032219 -0.002954 0.005023 -0.003862 0.004052 0.003136 0.003712 -0.001185 -0.001309 0.000419 0.000761 0.000231 -0.000274 0.000105 0.000033 0.000092 -0.000128 -0.344198 0.006979 -0.023194 0.000805 -0.003593 -0.012746 0.003400 0.008343 0.005075 -0.009338 -0.014931 -0.000755 0.000445 -0.041784 0.166867 -0.013039 0.102070 0.030406 -0.001587 -0.000954 0.003035 0.002901 0.003742 0.002410 -0.001593 -0.000405 -0.000531 -0.000970 -0.000197 0.000027 0.000064 0.000014 -0.000043 0.000107 0.233526 0.032115 -0.035061 -0.001349 0.5579 0.1589 0.8146 0.7526 -0.5106 -0.4159 0.3498 0.845 -0.4044 -0.0043 -0.0028 0.0071 -2.306 -1.499 3.805 -0.823 -0.535 1.358 -0.769 -0.5 1.269 1 H 1 0.7499 -0.5187 -0.4105 0.6025 0.2792 0.7477 0.2732 0.8081 -0.5219 -0.0323 0.0123 0.02 -4.34 1.656 2.684 -1.549 0.591 0.958 -1.448 0.552 0.895 2 C 13 0.6491 0.5659 0.5084 -0.0546 -0.6319 0.7731 0.7587 -0.5296 -0.3793 -0.0101 -0.0062 0.0163 -1.355 -0.832 2.187 -0.483 -0.297 0.78 -0.452 -0.278 0.729 3 C 13 0.5826 0.4416 0.6824 0.1785 0.7495 -0.6375 0.7929 -0.4932 -0.3578 -0.0231 -0.0172 0.0403 -3.099 -2.303 5.401 -1.106 -0.822 1.927 -1.034 -0.768 1.802 4 C 13 0.5471 0.1678 0.8201 0.3398 0.8508 -0.4008 0.765 -0.4979 -0.4085 -0.012 -0.0079 0.0199 -1.612 -1.056 2.668 -0.575 -0.377 0.952 -0.538 -0.352 0.89 5 C 13 0.7651 -0.5097 -0.3934 0.6027 0.352 0.7161 0.2265 0.785 -0.5765 -0.029 0.0136 0.0154 -3.894 1.831 2.063 -1.389 0.653 0.736 -1.299 0.611 0.688 6 C 13 0.7259 -0.5475 -0.4162 0.6454 0.3332 0.6874 0.2377 0.7676 -0.5952 -0.0325 0.0107 0.0218 -4.363 1.435 2.928 -1.557 0.512 1.045 -1.455 0.479 0.977 7 C 13 0.4791 0.0397 0.8769 0.7631 -0.5125 -0.3938 0.4338 0.8578 -0.2758 -0.0018 -6.0E-4 0.0024 -0.962 -0.323 1.285 -0.343 -0.115 0.459 -0.321 -0.108 0.429 8 H 1 0.0336 -0.3723 0.9275 0.7776 -0.5733 -0.2583 0.6279 0.7299 0.2702 -8.0E-4 -7.0E-4 0.0014 -0.404 -0.366 0.77 -0.144 -0.13 0.275 -0.135 -0.122 0.257 9 H 1 0.7485 -0.5125 -0.4209 0.3501 0.8444 -0.4055 0.5632 0.1561 0.8114 -0.1609 0.0585 0.1023 -21.588 7.856 13.732 -7.703 2.803 4.9 -7.201 2.621 4.581 10 C 13 0.3184 0.841 -0.4373 0.5683 0.1998 0.7982 0.7587 -0.5027 -0.4144 -0.2676 -0.26 0.5276 -35.912 -34.893 70.805 -12.814 -12.451 25.265 -11.979 -11.639 23.618 11 C 13 0.4911 0.0847 0.867 0.7535 -0.5407 -0.374 0.4371 0.8369 -0.3294 -0.0299 -0.0054 0.0354 -15.968 -2.895 18.863 -5.698 -1.033 6.731 -5.327 -0.966 6.292 12 H 1 0.7973 0.5988 0.076 0.329 -0.5368 0.7769 -0.5061 0.5944 0.625 -0.0979 -0.089 0.1869 -3.774 -3.432 7.207 -1.347 -1.225 2.571 -1.259 -1.145 2.404 13 N 14 0.8271 -0.4767 -0.2978 -0.1063 -0.653 0.7499 0.5519 0.5886 0.5907 -0.037 -0.0272 0.0642 -1.517 -1.116 2.633 -0.541 -0.398 0.939 -0.506 -0.372 0.878 14 S 33 0.818 0.0534 0.5728 -0.5753 0.0766 0.8144 4.0E-4 0.9956 -0.0934 -0.0092 -0.0029 0.0121 0.666 0.21 -0.876 0.238 0.075 -0.312 0.222 0.07 -0.292 15 O 17 0.8266 -0.1159 -0.5507 0.1665 0.9851 0.0425 0.5376 -0.1268 0.8336 -0.0055 -2.0E-4 0.0056 0.396 0.012 -0.409 0.141 0.004 -0.146 0.132 0.004 -0.136 16 O 17 0.7379 0.6645 0.1183 0.1724 -0.355 0.9188 -0.6526 0.6576 0.3765 -0.0081 -0.0029 0.011 -1.082 -0.391 1.473 -0.386 -0.14 0.526 -0.361 -0.13 0.491 17 C 13 -0.2722 -0.4259 0.8629 -0.6086 0.7708 0.1884 0.7453 0.4738 0.469 -0.0045 -0.003 0.0076 -0.607 -0.407 1.014 -0.217 -0.145 0.362 -0.202 -0.136 0.338 18 C 13 -0.1661 -0.565 0.8082 0.7375 -0.6152 -0.2785 0.6546 0.5498 0.5189 -0.0048 -0.0016 0.0064 -0.644 -0.212 0.856 -0.23 -0.076 0.305 -0.215 -0.071 0.286 19 C 13 -0.565 -0.0328 0.8244 -0.5129 0.7966 -0.3198 0.6463 0.6036 0.467 -0.0045 -0.0019 0.0064 -0.603 -0.256 0.859 -0.215 -0.091 0.306 -0.201 -0.085 0.286 20 C 13 0.5303 0.6976 0.4819 -0.3012 -0.3763 0.8762 0.7925 -0.6097 0.0105 -0.0038 9.0E-4 0.0029 -0.508 0.123 0.385 -0.181 0.044 0.137 -0.169 0.041 0.128 21 C 13 0.6331 0.6393 0.4364 -0.1181 -0.4775 0.8707 0.765 -0.6028 -0.2268 -0.0029 -0.0 0.0029 -0.39 -0.002 0.392 -0.139 -0.001 0.14 -0.13 -0.001 0.131 22 C 13 -0.1193 0.8697 0.4789 -0.0051 -0.4829 0.8757 0.9928 0.102 0.062 -0.0028 -0.0014 0.0041 -1.468 -0.742 2.211 -0.524 -0.265 0.789 -0.49 -0.248 0.737 23 H 1 0.0258 0.8526 0.5219 0.8445 0.2608 -0.4678 0.535 -0.4528 0.7132 -0.0011 -4.0E-4 0.0016 -0.613 -0.232 0.846 -0.219 -0.083 0.302 -0.205 -0.077 0.282 24 H 1 0.5464 0.8287 0.1209 -0.3047 0.0623 0.9504 0.7801 -0.5562 0.2865 -5.0E-4 -3.0E-4 8.0E-4 -0.274 -0.156 0.43 -0.098 -0.056 0.153 -0.091 -0.052 0.143 25 H 1 0.2596 0.7471 0.612 -0.0301 -0.6271 0.7783 0.9653 -0.2205 -0.1403 -7.0E-4 -6.0E-4 0.0013 -0.37 -0.332 0.702 -0.132 -0.118 0.25 -0.123 -0.111 0.234 26 H 1 -0.3033 -0.5646 0.7677 0.2752 0.7194 0.6378 0.9123 -0.4047 0.0628 -5.0E-4 -3.0E-4 7.0E-4 -0.063 -0.036 0.099 -0.023 -0.013 0.035 -0.021 -0.012 0.033 27 C 13 -0.2379 -0.6049 0.76 0.2351 0.7233 0.6493 0.9424 -0.3331 0.0298 -3.0E-4 -3.0E-4 6.0E-4 -0.173 -0.147 0.32 -0.062 -0.052 0.114 -0.058 -0.049 0.107 28 H 1 -0.4106 -0.3893 0.8245 0.4579 0.6939 0.5557 0.7885 -0.6058 0.1067 -3.0E-4 -3.0E-4 6.0E-4 -0.178 -0.152 0.33 -0.063 -0.054 0.118 -0.059 -0.051 0.11 29 H 1 0.4046 0.8714 -0.2774 0.2771 0.1722 0.9453 0.8715 -0.4593 -0.1718 -4.0E-4 -3.0E-4 7.0E-4 -0.216 -0.147 0.363 -0.077 -0.052 0.129 -0.072 -0.049 0.121 30 H 1 0.2281 -0.3882 0.8929 0.6141 0.769 0.1774 0.7556 -0.5079 -0.4138 -0.3716 -0.3613 0.7329 -49.869 -48.482 98.351 -17.794 -17.3 35.094 -16.634 -16.172 32.806 31 C 13 0.1222 -0.5095 0.8517 0.7559 -0.5084 -0.4126 0.6432 0.6942 0.323 -0.0487 -0.0037 0.0524 -25.99 -1.98 27.97 -9.274 -0.707 9.98 -8.669 -0.661 9.33 32 H 1 0.6253 0.3676 0.6884 0.7556 -0.5058 -0.4162 0.1952 0.7804 -0.594 -0.0443 -0.005 0.0492 -23.612 -2.65 26.262 -8.425 -0.946 9.371 -7.876 -0.884 8.76 33 H 1 0.7774 0.7774 0.7774 0.7774 0.7774 0.7774 0.7774 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 H C C C C C C H H C C H N S O O C C C C C C H H H H C H H H C H H H 1 13 13 13 13 13 13 1 1 13 13 1 14 33 17 17 13 13 13 13 13 13 1 1 1 1 13 1 1 1 13 1 1 1 0.00046 -0.00437 0.00257 0.00860 0.00320 -0.00345 -0.00517 -0.00033 0.00042 -0.03818 0.05193 -0.00752 0.02126 0.01361 0.00055 0.00098 0.00447 0.00080 0.00140 0.00073 -0.00030 -0.00004 0.00013 -0.00003 0.00006 0.00005 -0.00016 0.00022 0.00003 0.00008 0.07421 -0.01101 -0.01073 -0.00028 2.06739 -4.91687 2.88967 9.66368 3.60108 -3.88362 -5.80677 -1.47887 1.86134 -42.91701 58.38276 -33.61917 6.86928 4.67384 -0.33076 -0.59706 5.02812 0.89581 1.57012 0.81664 -0.33177 -0.04954 0.57985 -0.14391 0.28078 0.21916 -0.18148 0.98895 0.12440 0.33737 83.43153 -49.23220 -47.94943 -1.27286 0.73770 -1.75446 1.03111 3.44824 1.28496 -1.38577 -2.07200 -0.52770 0.66417 -15.31386 20.83242 -11.99616 2.45113 1.66774 -0.11802 -0.21305 1.79416 0.31965 0.56026 0.29140 -0.11838 -0.01768 0.20690 -0.05135 0.10019 0.07820 -0.06476 0.35288 0.04439 0.12038 29.77044 -17.56727 -17.10955 -0.45419 0.68961 -1.64009 0.96389 3.22346 1.20119 -1.29544 -1.93693 -0.49330 0.62088 -14.31557 19.47439 -11.21415 2.29134 1.55902 -0.11033 -0.19916 1.67720 0.29881 0.52374 0.27240 -0.11067 -0.01652 0.19342 -0.04800 0.09366 0.07310 -0.06054 0.32988 0.04149 0.11253 27.82976 -16.42210 -15.99421 -0.42458 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 -0.002006 -0.012231 0.005222 0.017192 0.007299 -0.011293 -0.011496 -0.000284 0.000153 -0.051070 0.194673 -0.003256 -0.021941 -0.006649 -0.007190 -0.002348 0.000179 0.002661 0.001710 0.000777 0.000849 0.000558 0.003976 0.000138 0.000305 0.001182 0.000545 0.000495 0.000268 0.000434 0.264180 0.019034 -0.018016 -0.001026 0.004161 0.004872 -0.000916 -0.004074 -0.000884 0.003185 0.003887 0.001595 0.000443 0.000597 -0.063255 0.022820 0.007241 0.002702 0.012084 -0.000019 0.000809 -0.001003 -0.000402 0.000906 -0.000602 -0.000095 -0.002309 -0.000535 -0.000097 -0.000570 -0.000166 -0.000194 0.000040 -0.000172 -0.074020 0.011848 0.022214 -0.000787 -0.002155 0.007359 -0.004306 -0.013118 -0.006416 0.008108 0.007609 -0.001311 -0.000596 0.050473 -0.131418 -0.019564 0.014700 0.003947 -0.004894 0.002368 -0.000987 -0.001658 -0.001308 -0.001683 -0.000248 -0.000463 -0.001667 0.000396 -0.000208 -0.000612 -0.000379 -0.000301 -0.000307 -0.000261 -0.190160 -0.030882 -0.004198 0.001812 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 0.002844 0.019409 -0.010727 -0.024463 -0.011283 0.017274 0.019409 0.001114 0.000974 0.088982 -0.304901 0.013947 -0.089829 0.032716 -0.000108 0.000122 -0.008262 0.003366 0.002410 0.003004 -0.002591 -0.002425 0.000736 -0.000520 -0.000580 -0.000414 -0.000411 -0.000284 -0.000440 -0.000430 -0.424308 0.027684 -0.000675 -0.000233 -0.002130 0.012240 -0.007511 -0.018287 -0.010324 0.012117 0.011036 -0.000873 0.000361 0.087316 -0.241727 -0.016209 -0.087674 0.031159 -0.002948 0.004889 -0.003780 0.004030 0.003141 0.003732 -0.001131 -0.001274 0.000451 0.000777 0.000241 -0.000264 0.000111 0.000040 0.000095 -0.000123 -0.337279 0.007243 -0.023357 0.000783 -0.003620 -0.012635 0.003282 0.008225 0.005015 -0.009158 -0.014727 -0.000772 0.000435 -0.040941 0.164404 -0.013045 0.101756 0.030035 -0.001500 -0.000964 0.003068 0.002831 0.003706 0.002340 -0.001577 -0.000365 -0.000522 -0.000976 -0.000206 0.000025 0.000059 0.000011 -0.000045 0.000104 0.231222 0.031950 -0.035226 -0.001327 PT5506.100S 2020-05-30T22:38:40.000+02:00 0.5516 0.1641 0.8178 0.754 -0.5174 -0.4047 0.3567 0.8399 -0.4091 -0.0043 -0.0028 0.0071 -2.304 -1.502 3.805 -0.822 -0.536 1.358 -0.768 -0.501 1.269 1 H 1 0.7506 -0.5267 -0.3989 0.5974 0.283 0.7504 0.2824 0.8016 -0.527 -0.0324 0.0123 0.02 -4.342 1.656 2.686 -1.549 0.591 0.958 -1.448 0.552 0.896 2 C 13 0.6456 0.5684 0.51 -0.0698 -0.6211 0.7806 0.7605 -0.5396 -0.3614 -0.0102 -0.0062 0.0164 -1.363 -0.838 2.201 -0.486 -0.299 0.785 -0.455 -0.28 0.734 3 C 13 0.5785 0.445 0.6836 0.1868 0.7435 -0.6421 0.794 -0.4991 -0.347 -0.0232 -0.0173 0.0406 -3.118 -2.325 5.443 -1.113 -0.829 1.942 -1.04 -0.775 1.816 4 C 13 0.5392 0.1738 0.824 0.3491 0.8443 -0.4065 0.7664 -0.5069 -0.3946 -0.0121 -0.008 0.0201 -1.626 -1.069 2.694 -0.58 -0.381 0.961 -0.542 -0.357 0.899 5 C 13 0.7662 -0.5192 -0.3785 0.5965 0.3557 0.7195 0.2389 0.7771 -0.5823 -0.029 0.0136 0.0154 -3.889 1.828 2.061 -1.388 0.652 0.735 -1.297 0.61 0.687 6 C 13 0.7279 -0.5536 -0.4046 0.6406 0.3385 0.6892 0.2446 0.7609 -0.6011 -0.0324 0.0106 0.0218 -4.347 1.427 2.92 -1.551 0.509 1.042 -1.45 0.476 0.974 7 C 13 0.4689 0.0465 0.882 0.7653 -0.5198 -0.3795 0.4409 0.853 -0.2794 -0.0018 -6.0E-4 0.0024 -0.969 -0.325 1.293 -0.346 -0.116 0.461 -0.323 -0.108 0.431 8 H 1 -0.0639 -0.2941 0.9536 0.7754 -0.6162 -0.1381 0.6282 0.7306 0.2674 -8.0E-4 -7.0E-4 0.0014 -0.403 -0.366 0.768 -0.144 -0.13 0.274 -0.134 -0.122 0.256 9 H 1 0.7498 -0.5186 -0.411 0.357 0.84 -0.4086 0.5571 0.1596 0.8149 -0.1605 0.0583 0.1021 -21.535 7.828 13.707 -7.684 2.793 4.891 -7.183 2.611 4.572 10 C 13 0.3232 0.838 -0.4397 0.5629 0.2033 0.8012 0.7608 -0.5064 -0.406 -0.2671 -0.2595 0.5266 -35.841 -34.826 70.667 -12.789 -12.427 25.216 -11.955 -11.617 23.572 11 C 13 0.4841 0.0874 0.8706 0.7561 -0.5425 -0.366 0.4404 0.8355 -0.3287 -0.0299 -0.0054 0.0353 -15.946 -2.891 18.837 -5.69 -1.031 6.721 -5.319 -0.964 6.283 12 H 1 0.7884 0.6123 0.0603 0.3391 -0.5142 0.7878 -0.5133 0.6007 0.6129 -0.0984 -0.0894 0.1878 -3.795 -3.45 7.245 -1.354 -1.231 2.585 -1.266 -1.151 2.417 13 N 14 0.8309 -0.4754 -0.2891 -0.1099 -0.6496 0.7523 0.5455 0.5933 0.592 -0.0362 -0.0265 0.0628 -1.485 -1.088 2.573 -0.53 -0.388 0.918 -0.495 -0.363 0.858 14 S 33 0.82 0.0443 0.5706 -0.5723 0.0773 0.8164 0.0079 0.996 -0.0887 -0.0092 -0.003 0.0122 0.669 0.215 -0.884 0.239 0.077 -0.315 0.223 0.072 -0.295 15 O 17 0.8373 -0.1129 -0.5349 0.1673 0.9844 0.0541 0.5205 -0.1348 0.8432 -0.0055 -1.0E-4 0.0055 0.397 0.004 -0.401 0.142 0.001 -0.143 0.132 0.001 -0.134 16 O 17 0.7378 0.6662 0.1088 0.1824 -0.3518 0.9181 -0.65 0.6575 0.3811 -0.0078 -0.0029 0.0108 -1.052 -0.391 1.443 -0.375 -0.14 0.515 -0.351 -0.13 0.481 17 C 13 -0.282 -0.4324 0.8564 -0.6039 0.7736 0.1917 0.7455 0.4632 0.4793 -0.0044 -0.0029 0.0073 -0.592 -0.393 0.986 -0.211 -0.14 0.352 -0.198 -0.131 0.329 18 C 13 -0.1669 -0.5871 0.7921 0.7376 -0.6075 -0.2948 0.6543 0.535 0.5345 -0.0047 -0.0015 0.0062 -0.633 -0.205 0.838 -0.226 -0.073 0.299 -0.211 -0.068 0.28 19 C 13 -0.5702 -0.0391 0.8206 -0.4973 0.8114 -0.3069 0.6538 0.5831 0.4821 -0.0044 -0.0018 0.0062 -0.589 -0.244 0.833 -0.21 -0.087 0.297 -0.196 -0.081 0.278 20 C 13 0.5225 0.6954 0.4935 -0.3164 -0.3793 0.8695 0.7918 -0.6104 0.0218 -0.0037 9.0E-4 0.0028 -0.492 0.114 0.378 -0.176 0.041 0.135 -0.164 0.038 0.126 21 C 13 0.6317 0.6327 0.448 -0.1254 -0.4869 0.8644 0.765 -0.6022 -0.2282 -0.0028 -1.0E-4 0.0028 -0.372 -0.01 0.382 -0.133 -0.003 0.136 -0.124 -0.003 0.127 22 C 13 -0.1279 0.864 0.487 -0.0057 -0.4917 0.8707 0.9918 0.1086 0.0678 -0.0027 -0.0014 0.0041 -1.447 -0.734 2.181 -0.516 -0.262 0.778 -0.483 -0.245 0.727 23 H 1 0.0286 0.8519 0.523 0.8432 0.2604 -0.4703 0.5368 -0.4544 0.7109 -0.0012 -5.0E-4 0.0016 -0.614 -0.243 0.857 -0.219 -0.087 0.306 -0.205 -0.081 0.286 24 H 1 0.5492 0.8265 0.1232 -0.3125 0.0665 0.9476 0.775 -0.5589 0.2949 -5.0E-4 -3.0E-4 8.0E-4 -0.274 -0.161 0.435 -0.098 -0.058 0.155 -0.091 -0.054 0.145 25 H 1 0.2518 0.7419 0.6214 -0.0329 -0.6352 0.7717 0.9672 -0.2147 -0.1355 -7.0E-4 -6.0E-4 0.0013 -0.368 -0.331 0.699 -0.131 -0.118 0.249 -0.123 -0.111 0.233 26 H 1 -0.315 -0.5728 0.7567 0.27 0.7103 0.65 0.9099 -0.4091 0.0691 -5.0E-4 -3.0E-4 7.0E-4 -0.063 -0.036 0.099 -0.023 -0.013 0.035 -0.021 -0.012 0.033 27 C 13 -0.2491 -0.6112 0.7512 0.2298 0.7162 0.659 0.9408 -0.3368 0.0379 -3.0E-4 -3.0E-4 6.0E-4 -0.173 -0.147 0.319 -0.062 -0.052 0.114 -0.058 -0.049 0.107 28 H 1 -0.4161 -0.3915 0.8208 0.4545 0.6922 0.5606 0.7876 -0.6063 0.1101 -3.0E-4 -3.0E-4 6.0E-4 -0.178 -0.152 0.331 -0.064 -0.054 0.118 -0.059 -0.051 0.11 29 H 1 0.4052 0.8707 -0.2789 0.2711 0.1769 0.9462 0.8731 -0.4589 -0.1643 -4.0E-4 -3.0E-4 7.0E-4 -0.216 -0.148 0.364 -0.077 -0.053 0.13 -0.072 -0.049 0.122 30 H 1 0.2221 -0.3807 0.8976 0.6153 0.7689 0.1739 0.7563 -0.5137 -0.405 -0.3717 -0.3613 0.733 -49.875 -48.484 98.359 -17.797 -17.3 35.097 -16.637 -16.173 32.809 31 C 13 0.1144 -0.5039 0.8562 0.7558 -0.5151 -0.4042 0.6447 0.6933 0.322 -0.0487 -0.0037 0.0524 -25.994 -1.977 27.972 -9.275 -0.706 9.981 -8.671 -0.66 9.33 32 H 1 0.6223 0.3714 0.689 0.7567 -0.5105 -0.4083 0.2002 0.7755 -0.5987 -0.0443 -0.005 0.0492 -23.625 -2.645 26.27 -8.43 -0.944 9.374 -7.88 -0.882 8.763 33 H 1 0 2-A -1221.422863 0.777359 0. 0.750203 4.477E-9 4.786E-6 7.4053534,-5.4810574,-1.924296,-2.0399257,-1.3732983,-7.5209315 C01 [X(C16H14N1O2S1)] -1.0647086 1.7897192 1.2562937 270.2416999999999 AuxInfo=1/0/N:27,31,5,6,2,3,21,22,20,19,11,18,10,17,4,7,13,15,16,14/E:(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34HC3C3C3C3C3C3HHC3C3HNSO1O1C3C3C3C3C3C3HHHHCHHHC3HHH/rB:s1;;s2;s2;s3s5;s3s4;s5;s6;s4;s10;s11;s7s11;s13;s14;s14;s14;;s17;s17;s18s20;s18s19;s19;s20;s21;s22;s18;s27;s27;s27;s10;s31;s31;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-10-08 VOLGA Volga benzyl cation radical ES64L-G16RevC.01 UB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq 1/10=4,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-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 1/10=4,30=1/3 99//99 Volga benzyl cation radical Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/scratch/volga/33769382/Gau-19593.chk" 0.7774 234.237 9.880 211.282 15.751 -34.572 225.614 278.561 21.329 314.604 23.523 -53.138 345.860 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 H C C C C C C H H C C H N S O O C C C C C C H H H H C H H H C H H H 1 13 13 13 13 13 13 1 1 13 13 1 14 33 17 17 13 13 13 13 13 13 1 1 1 1 13 1 1 1 13 1 1 1 0.00046 -0.00437 0.00257 0.00860 0.00320 -0.00345 -0.00517 -0.00033 0.00042 -0.03818 0.05193 -0.00752 0.02126 0.01361 0.00055 0.00098 0.00447 0.00080 0.00140 0.00073 -0.00030 -0.00004 0.00013 -0.00003 0.00006 0.00005 -0.00016 0.00022 0.00003 0.00008 0.07421 -0.01101 -0.01073 -0.00028 2.06740 -4.91688 2.88967 9.66368 3.60108 -3.88362 -5.80676 -1.47887 1.86134 -42.91703 58.38270 -33.61912 6.86926 4.67379 -0.33076 -0.59707 5.02817 0.89572 1.57005 0.81656 -0.33170 -0.04946 0.57989 -0.14386 0.28074 0.21913 -0.18146 0.98891 0.12439 0.33735 83.43168 -49.23231 -47.94953 -1.27286 0.73770 -1.75446 1.03110 3.44824 1.28496 -1.38577 -2.07200 -0.52770 0.66417 -15.31387 20.83240 -11.99614 2.45112 1.66772 -0.11802 -0.21305 1.79418 0.31962 0.56023 0.29137 -0.11836 -0.01765 0.20692 -0.05133 0.10017 0.07819 -0.06475 0.35287 0.04439 0.12038 29.77050 -17.56731 -17.10958 -0.45419 0.68961 -1.64009 0.96389 3.22346 1.20119 -1.29543 -1.93693 -0.49330 0.62088 -14.31558 19.47437 -11.21413 2.29134 1.55901 -0.11033 -0.19916 1.67722 0.29878 0.52371 0.27237 -0.11064 -0.01650 0.19343 -0.04799 0.09364 0.07309 -0.06053 0.32987 0.04149 0.11253 27.82981 -16.42213 -15.99424 -0.42458 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 -0.002006 -0.012231 0.005222 0.017192 0.007299 -0.011293 -0.011496 -0.000284 0.000153 -0.051070 0.194673 -0.003256 -0.021940 -0.006648 -0.007190 -0.002348 0.000179 0.002661 0.001710 0.000777 0.000849 0.000558 0.003976 0.000138 0.000305 0.001182 0.000545 0.000495 0.000268 0.000434 0.264180 0.019034 -0.018016 -0.001026 0.004161 0.004872 -0.000916 -0.004074 -0.000884 0.003185 0.003887 0.001595 0.000443 0.000597 -0.063255 0.022820 0.007241 0.002702 0.012084 -0.000019 0.000808 -0.001003 -0.000402 0.000906 -0.000602 -0.000095 -0.002309 -0.000535 -0.000097 -0.000570 -0.000166 -0.000194 0.000040 -0.000172 -0.074020 0.011848 0.022214 -0.000787 -0.002155 0.007359 -0.004306 -0.013118 -0.006416 0.008108 0.007609 -0.001311 -0.000596 0.050473 -0.131418 -0.019564 0.014699 0.003947 -0.004894 0.002368 -0.000988 -0.001658 -0.001308 -0.001683 -0.000248 -0.000463 -0.001667 0.000396 -0.000208 -0.000612 -0.000379 -0.000301 -0.000307 -0.000261 -0.190160 -0.030883 -0.004198 0.001812 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 0.002844 0.019409 -0.010727 -0.024463 -0.011283 0.017274 0.019409 0.001114 0.000974 0.088982 -0.304901 0.013947 -0.089830 0.032716 -0.000108 0.000122 -0.008262 0.003366 0.002410 0.003004 -0.002591 -0.002424 0.000736 -0.000520 -0.000580 -0.000414 -0.000411 -0.000284 -0.000440 -0.000430 -0.424308 0.027684 -0.000675 -0.000233 -0.002130 0.012240 -0.007511 -0.018287 -0.010324 0.012117 0.011036 -0.000873 0.000361 0.087316 -0.241727 -0.016209 -0.087674 0.031159 -0.002948 0.004889 -0.003780 0.004030 0.003141 0.003732 -0.001131 -0.001274 0.000451 0.000777 0.000241 -0.000264 0.000111 0.000040 0.000095 -0.000123 -0.337279 0.007243 -0.023357 0.000783 -0.003620 -0.012635 0.003282 0.008225 0.005015 -0.009158 -0.014727 -0.000772 0.000435 -0.040941 0.164404 -0.013045 0.101756 0.030034 -0.001500 -0.000964 0.003068 0.002831 0.003706 0.002339 -0.001577 -0.000365 -0.000522 -0.000976 -0.000206 0.000025 0.000059 0.000011 -0.000045 0.000104 0.231223 0.031950 -0.035226 -0.001327 PT6861.800S 2020-05-30T22:46:03.000+02:00 0.5516 0.1641 0.8178 0.754 -0.5174 -0.4047 0.3567 0.8399 -0.4091 -0.0043 -0.0028 0.0071 -2.304 -1.502 3.805 -0.822 -0.536 1.358 -0.768 -0.501 1.269 1 H 1 0.7506 -0.5267 -0.3989 0.5974 0.283 0.7504 0.2824 0.8016 -0.527 -0.0324 0.0123 0.02 -4.342 1.656 2.686 -1.549 0.591 0.958 -1.448 0.552 0.896 2 C 13 0.6456 0.5684 0.51 -0.0698 -0.6211 0.7806 0.7605 -0.5396 -0.3614 -0.0102 -0.0062 0.0164 -1.363 -0.838 2.201 -0.486 -0.299 0.785 -0.455 -0.28 0.734 3 C 13 0.5785 0.445 0.6836 0.1868 0.7435 -0.6421 0.794 -0.4991 -0.347 -0.0232 -0.0173 0.0406 -3.118 -2.325 5.443 -1.113 -0.829 1.942 -1.04 -0.775 1.816 4 C 13 0.5392 0.1738 0.824 0.3491 0.8443 -0.4065 0.7664 -0.5069 -0.3946 -0.0121 -0.008 0.0201 -1.626 -1.069 2.694 -0.58 -0.381 0.961 -0.542 -0.357 0.899 5 C 13 0.7662 -0.5192 -0.3785 0.5965 0.3557 0.7195 0.2389 0.7771 -0.5823 -0.029 0.0136 0.0154 -3.889 1.828 2.061 -1.388 0.652 0.735 -1.297 0.61 0.687 6 C 13 0.7279 -0.5536 -0.4046 0.6406 0.3385 0.6892 0.2446 0.7609 -0.6011 -0.0324 0.0106 0.0218 -4.347 1.427 2.92 -1.551 0.509 1.042 -1.45 0.476 0.974 7 C 13 0.4689 0.0465 0.882 0.7653 -0.5198 -0.3795 0.4409 0.853 -0.2794 -0.0018 -6.0E-4 0.0024 -0.969 -0.325 1.293 -0.346 -0.116 0.461 -0.323 -0.108 0.431 8 H 1 -0.0639 -0.2941 0.9536 0.7754 -0.6162 -0.1381 0.6282 0.7306 0.2674 -8.0E-4 -7.0E-4 0.0014 -0.403 -0.366 0.768 -0.144 -0.13 0.274 -0.134 -0.122 0.256 9 H 1 0.7498 -0.5186 -0.411 0.357 0.84 -0.4086 0.5571 0.1596 0.8149 -0.1605 0.0583 0.1021 -21.535 7.828 13.707 -7.684 2.793 4.891 -7.183 2.611 4.572 10 C 13 0.3232 0.838 -0.4397 0.5629 0.2033 0.8012 0.7608 -0.5064 -0.406 -0.2671 -0.2595 0.5266 -35.841 -34.826 70.667 -12.789 -12.427 25.216 -11.955 -11.617 23.572 11 C 13 0.4841 0.0874 0.8706 0.7561 -0.5425 -0.366 0.4404 0.8355 -0.3287 -0.0299 -0.0054 0.0353 -15.946 -2.891 18.837 -5.69 -1.031 6.721 -5.319 -0.964 6.283 12 H 1 0.7884 0.6123 0.0603 0.3391 -0.5141 0.7878 -0.5134 0.6007 0.6129 -0.0984 -0.0894 0.1878 -3.795 -3.45 7.245 -1.354 -1.231 2.585 -1.266 -1.151 2.417 13 N 14 0.8309 -0.4754 -0.2891 -0.1099 -0.6496 0.7523 0.5455 0.5933 0.592 -0.0362 -0.0265 0.0628 -1.485 -1.088 2.573 -0.53 -0.388 0.918 -0.495 -0.363 0.858 14 S 33 0.82 0.0443 0.5706 -0.5723 0.0773 0.8164 0.0079 0.996 -0.0887 -0.0092 -0.003 0.0122 0.669 0.215 -0.884 0.239 0.077 -0.315 0.223 0.072 -0.295 15 O 17 0.8373 -0.1129 -0.5349 0.1673 0.9844 0.0541 0.5205 -0.1349 0.8432 -0.0055 -1.0E-4 0.0055 0.397 0.004 -0.401 0.142 0.001 -0.143 0.132 0.001 -0.134 16 O 17 0.7378 0.6663 0.1087 0.1824 -0.3518 0.9181 -0.65 0.6575 0.3811 -0.0078 -0.0029 0.0108 -1.052 -0.391 1.443 -0.375 -0.14 0.515 -0.351 -0.13 0.481 17 C 13 -0.282 -0.4324 0.8564 -0.6039 0.7736 0.1917 0.7455 0.4632 0.4793 -0.0044 -0.0029 0.0073 -0.592 -0.393 0.985 -0.211 -0.14 0.352 -0.198 -0.131 0.329 18 C 13 -0.1669 -0.5871 0.7921 0.7376 -0.6075 -0.2948 0.6543 0.535 0.5345 -0.0047 -0.0015 0.0062 -0.633 -0.205 0.838 -0.226 -0.073 0.299 -0.211 -0.068 0.28 19 C 13 -0.5702 -0.0391 0.8206 -0.4973 0.8114 -0.3069 0.6538 0.5831 0.4822 -0.0044 -0.0018 0.0062 -0.589 -0.244 0.833 -0.21 -0.087 0.297 -0.196 -0.081 0.278 20 C 13 0.5225 0.6954 0.4935 -0.3164 -0.3793 0.8695 0.7918 -0.6104 0.0218 -0.0037 9.0E-4 0.0028 -0.492 0.114 0.378 -0.176 0.041 0.135 -0.164 0.038 0.126 21 C 13 0.6317 0.6327 0.448 -0.1254 -0.4869 0.8644 0.765 -0.6022 -0.2282 -0.0028 -1.0E-4 0.0028 -0.372 -0.01 0.382 -0.133 -0.003 0.136 -0.124 -0.003 0.127 22 C 13 -0.1279 0.864 0.487 -0.0057 -0.4917 0.8707 0.9918 0.1086 0.0678 -0.0027 -0.0014 0.0041 -1.447 -0.734 2.181 -0.516 -0.262 0.778 -0.483 -0.245 0.727 23 H 1 0.0286 0.8518 0.523 0.8432 0.2605 -0.4703 0.5368 -0.4544 0.7109 -0.0012 -5.0E-4 0.0016 -0.614 -0.243 0.857 -0.219 -0.087 0.306 -0.205 -0.081 0.286 24 H 1 0.5492 0.8265 0.1232 -0.3126 0.0665 0.9476 0.775 -0.5589 0.2949 -5.0E-4 -3.0E-4 8.0E-4 -0.274 -0.161 0.435 -0.098 -0.058 0.155 -0.091 -0.054 0.145 25 H 1 0.2518 0.742 0.6213 -0.0329 -0.6351 0.7718 0.9672 -0.2147 -0.1355 -7.0E-4 -6.0E-4 0.0013 -0.368 -0.331 0.699 -0.131 -0.118 0.249 -0.123 -0.111 0.233 26 H 1 -0.315 -0.5728 0.7567 0.27 0.7103 0.6501 0.9099 -0.4091 0.0691 -5.0E-4 -3.0E-4 7.0E-4 -0.063 -0.036 0.099 -0.023 -0.013 0.035 -0.021 -0.012 0.033 27 C 13 -0.2491 -0.6112 0.7512 0.2298 0.7162 0.6589 0.9408 -0.3368 0.0379 -3.0E-4 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