Gaussian 16 GINC-COMET-05-11 TSUIK Title Card Required ES64L-G16RevC.01 UwB97XD 6-311++G(d,p) FOpt # opt freq uwb97xd/6-311++g(d,p) scrf=(cpcm,solvent=dichloromethane) guess=(mix,always) g16 /opt/gaussian/16.C.01/g16/l1.exe "/scratch/tsuik/37122886/Gau-7762.inp" -scrdir="/scratch/tsuik/37122886/" 2.0328 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 C C C C H H H H H H H H O C C N C Si C H C H C H C H H H C H H H C H H H C H H H C H H H C H H H 13 13 13 13 1 1 1 1 1 1 1 1 17 13 13 14 13 29 13 1 13 1 13 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.03204 0.03155 -0.02707 -0.02133 0.00164 -0.00086 0.00212 0.01307 0.00078 0.01014 0.00093 -0.00071 0.00803 0.07176 0.08134 0.06319 -0.06888 -0.00808 0.01163 -0.00009 0.00125 0.00012 0.01374 -0.00018 -0.00054 0.00029 0.00001 0.00003 0.00667 -0.00009 0.00030 0.00049 0.00066 0.00002 0.00011 0.00004 0.00014 0.00014 -0.00000 0.00014 0.00264 -0.00001 -0.00002 0.00054 -0.00003 -0.00007 0.00010 0.00001 18.01048 17.73341 -15.21434 -11.98950 3.66921 -1.92828 4.74542 29.20798 1.73622 22.66740 2.08095 -1.59364 -2.43352 40.33661 45.72224 10.20841 -38.71932 3.58915 6.53611 -0.20138 0.70103 0.27333 7.72089 -0.40695 -0.30590 0.65911 0.02957 0.07466 3.75098 -0.19793 0.66720 1.10113 0.36959 0.03883 0.24788 0.08031 0.07707 0.31663 -0.00808 0.30465 1.48495 -0.02710 -0.03793 1.20312 -0.01598 -0.14577 0.21863 0.02204 6.42659 6.32772 -5.42885 -4.27815 1.30927 -0.68806 1.69328 10.42213 0.61953 8.08829 0.74254 -0.56865 -0.86834 14.39311 16.31483 3.64262 -13.81602 1.28070 2.33225 -0.07186 0.25014 0.09753 2.75501 -0.14521 -0.10915 0.23519 0.01055 0.02664 1.33844 -0.07063 0.23807 0.39291 0.13188 0.01386 0.08845 0.02866 0.02750 0.11298 -0.00288 0.10871 0.52987 -0.00967 -0.01354 0.42930 -0.00570 -0.05202 0.07801 0.00786 6.00765 5.91523 -5.07496 -3.99927 1.22392 -0.64321 1.58290 9.74273 0.57914 7.56103 0.69413 -0.53158 -0.81173 13.45484 15.25130 3.40516 -12.91538 1.19721 2.18021 -0.06717 0.23384 0.09117 2.57541 -0.13575 -0.10204 0.21986 0.00986 0.02491 1.25119 -0.06602 0.22255 0.36730 0.12328 0.01295 0.08268 0.02679 0.02571 0.10561 -0.00270 0.10162 0.49533 -0.00904 -0.01265 0.40132 -0.00533 -0.04862 0.07293 0.00735 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 -0.027675 -0.023650 -0.005964 -0.013331 -0.000449 -0.002140 -0.002700 0.010135 -0.002079 0.005754 -0.005116 -0.001953 -0.017890 -0.292330 -0.270472 -0.638838 0.139990 0.020800 -0.002194 -0.001214 0.008581 0.003343 -0.007397 -0.002230 0.002456 0.000952 0.002799 0.001211 0.010141 0.005176 0.000218 -0.000367 0.002538 0.002285 0.001645 0.001086 0.007016 0.003449 0.005291 0.009684 -0.002140 -0.000923 0.000285 -0.000905 -0.002701 -0.001837 -0.001597 -0.004675 0.046597 0.032348 0.008266 -0.001575 0.003702 0.000296 -0.003370 -0.006079 -0.001419 -0.008220 -0.007080 0.011200 0.030486 0.566288 0.372470 0.725812 -0.166072 -0.029650 -0.009775 -0.003502 -0.004796 -0.001812 0.018231 0.004463 -0.002060 -0.001291 -0.001726 -0.000713 -0.008061 -0.003054 -0.001969 -0.004764 -0.000339 -0.000763 -0.000588 0.000644 -0.004018 -0.002234 -0.002702 -0.005778 0.003287 0.000479 0.001236 0.001960 0.007456 0.004374 0.003776 0.009589 -0.018922 -0.008697 -0.002302 0.014907 -0.003253 0.001844 0.006071 -0.004057 0.003499 0.002466 0.012196 -0.009246 -0.012596 -0.273958 -0.101998 -0.086975 0.026082 0.008850 0.011969 0.004716 -0.003785 -0.001531 -0.010834 -0.002233 -0.000395 0.000339 -0.001074 -0.000498 -0.002080 -0.002122 0.001751 0.005130 -0.002200 -0.001522 -0.001057 -0.001730 -0.002998 -0.001215 -0.002589 -0.003906 -0.001147 0.000444 -0.001521 -0.001055 -0.004755 -0.002537 -0.002179 -0.004913 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 -0.031485 -0.028921 0.003688 -0.000248 -0.007057 0.002438 -0.001200 -0.007069 -0.005584 0.004026 0.000354 -0.000350 0.007807 0.422004 -0.242873 -0.071851 -0.045455 0.003551 0.000641 0.001099 0.004761 0.006306 -0.006192 0.001236 0.001210 0.000497 0.000702 0.001527 0.001137 -0.004316 -0.001212 -0.004453 0.002974 0.001792 0.001572 0.002581 0.000434 0.000205 -0.000388 -0.003123 0.004258 0.001504 0.002354 0.000845 0.002998 0.000500 0.002529 0.000582 -0.017604 -0.014431 0.006283 -0.007521 0.002740 -0.000971 -0.006943 0.007436 0.005639 -0.012792 -0.002311 0.001185 0.002549 0.184435 0.121172 -0.061518 -0.009854 0.027885 0.013830 0.003968 -0.004778 -0.005156 -0.002144 -0.000598 0.003306 0.001956 0.001712 0.001869 0.011332 0.003958 0.003642 0.010577 -0.000591 0.000215 -0.000935 -0.000467 -0.002781 -0.002269 -0.000379 -0.005008 0.002679 0.001685 0.000672 0.000580 0.000546 0.000119 -0.000586 0.000040 0.040242 0.042021 0.005428 0.016745 -0.002421 0.009608 0.001988 -0.003649 -0.008689 -0.004083 -0.006499 0.001732 0.030547 0.455163 -0.494010 -0.969135 0.061390 0.010991 -0.002426 0.003004 -0.001056 -0.003414 0.011078 0.007252 0.000809 0.000258 0.000247 0.000924 -0.001666 -0.001578 -0.002047 -0.009432 -0.000332 0.000104 -0.000441 -0.000317 -0.000082 -0.000006 0.000069 0.001385 0.004959 0.002139 0.001143 0.001664 0.000056 -0.000055 -0.001401 -0.004159 0.7887 0.0011 0.6147 -0.5233 -0.5235 0.6723 -0.3226 0.852 0.4124 -0.0414 -0.0366 0.078 -5.561 -4.905 10.466 -1.984 -1.75 3.735 -1.855 -1.636 3.491 1 C 13 0.6587 0.5677 -0.4938 0.678 -0.1634 0.7167 -0.3262 0.8069 0.4926 -0.0378 -0.0319 0.0697 -5.067 -4.285 9.352 -1.808 -1.529 3.337 -1.69 -1.429 3.119 2 C 13 0.7938 0.0196 -0.6078 0.5186 -0.5438 0.6598 0.3176 0.839 0.4418 -0.0107 -0.0018 0.0125 -1.434 -0.246 1.68 -0.512 -0.088 0.6 -0.478 -0.082 0.56 3 C 13 0.799 -0.435 0.4153 0.5788 0.7437 -0.3346 -0.1633 0.5077 0.8459 -0.0171 -0.0093 0.0264 -2.295 -1.248 3.544 -0.819 -0.445 1.264 -0.766 -0.416 1.182 4 C 13 0.7951 0.4873 -0.3611 0.1485 0.4208 0.8949 -0.588 0.7651 -0.2622 -0.006 -0.0039 0.01 -3.211 -2.101 5.312 -1.146 -0.75 1.895 -1.071 -0.701 1.772 5 H 1 -0.3215 0.706 -0.631 0.944 0.1867 -0.2721 0.0743 0.6831 0.7265 -0.0094 -0.0014 0.0108 -5.016 -0.735 5.751 -1.79 -0.262 2.052 -1.673 -0.245 1.918 6 H 1 0.8775 0.0324 0.4784 0.0522 0.9854 -0.1624 -0.4767 0.1674 0.863 -0.0065 -0.0038 0.0103 -3.484 -2.007 5.491 -1.243 -0.716 1.959 -1.162 -0.669 1.832 7 H 1 0.1832 0.904 0.3862 -0.4717 -0.2638 0.8414 0.8625 -0.3363 0.3781 -0.0091 -0.0071 0.0162 -4.84 -3.778 8.618 -1.727 -1.348 3.075 -1.614 -1.26 2.875 8 H 1 0.3342 0.8291 0.4482 0.8326 -0.0368 -0.5527 0.4417 -0.5579 0.7026 -0.0084 -0.0056 0.0139 -4.465 -2.975 7.44 -1.593 -1.061 2.655 -1.489 -0.992 2.482 9 H 1 0.1357 0.8865 0.4424 0.6679 -0.4117 0.62 0.7318 0.2113 -0.648 -0.0096 -0.0086 0.0182 -5.144 -4.59 9.734 -1.836 -1.638 3.473 -1.716 -1.531 3.247 10 H 1 0.0894 0.9499 0.2996 0.9891 -0.1201 0.0857 -0.1174 -0.2887 0.9502 -0.0091 -0.0054 0.0145 -4.854 -2.86 7.713 -1.732 -1.02 2.752 -1.619 -0.954 2.573 11 H 1 -0.1567 -0.0846 0.984 0.9875 0.0056 0.1577 -0.0189 0.9964 0.0827 -0.0096 -0.0018 0.0113 -5.114 -0.942 6.056 -1.825 -0.336 2.161 -1.706 -0.314 2.02 12 H 1 0.1339 -0.4689 0.873 0.9833 -0.0468 -0.176 0.1234 0.882 0.4548 -0.0286 -0.0187 0.0473 2.07 1.354 -3.425 0.739 0.483 -1.222 0.691 0.452 -1.142 13 O 17 0.032 -0.4117 0.9107 0.936 -0.3073 -0.1718 0.3506 0.8579 0.3756 -0.4733 -0.4647 0.938 -63.507 -62.361 125.868 -22.661 -22.252 44.913 -21.184 -20.801 41.985 14 C 13 0.3005 0.5686 0.7658 0.9191 0.042 -0.3918 -0.255 0.8216 -0.5099 -0.4212 -0.3332 0.7545 -56.526 -44.717 101.243 -20.17 -15.956 36.126 -18.855 -14.916 33.771 15 C 13 0.5233 0.4771 0.7061 0.8521 -0.2804 -0.442 -0.0128 0.8329 -0.5532 -0.7874 -0.5833 1.3706 -30.367 -22.496 52.863 -10.836 -8.027 18.863 -10.129 -7.504 17.633 16 N 14 0.124 0.9557 -0.267 0.2013 0.2392 0.9499 0.9717 -0.1715 -0.1627 -0.1891 0.0395 0.1497 -25.378 5.294 20.083 -9.055 1.889 7.166 -8.465 1.766 6.699 17 C 13 0.1015 0.9434 -0.3158 -0.6395 0.305 0.7057 0.7621 0.1303 0.6342 -0.0329 -0.0117 0.0446 3.495 1.238 -4.733 1.247 0.442 -1.689 1.166 0.413 -1.579 18 Si 29 0.6461 -0.6277 -0.4343 0.5607 0.7763 -0.2881 0.5179 -0.0574 0.8535 -0.0121 -0.0084 0.0205 -1.625 -1.129 2.754 -0.58 -0.403 0.983 -0.542 -0.377 0.919 19 C 13 0.1138 0.9292 -0.3517 0.8992 -0.2468 -0.3612 0.4225 0.2752 0.8636 -0.0045 -0.0031 0.0076 -2.403 -1.659 4.063 -0.858 -0.592 1.45 -0.802 -0.553 1.355 20 H 1 -0.3789 0.8631 -0.334 0.1656 0.4183 0.8931 0.9105 0.2831 -0.3014 -0.0065 -0.0052 0.0116 -0.869 -0.693 1.562 -0.31 -0.247 0.557 -0.29 -0.231 0.521 21 C 13 -0.5662 0.8239 -0.0235 0.36 0.2728 0.8922 0.7415 0.4967 -0.4511 -0.006 -0.0047 0.0107 -3.227 -2.484 5.711 -1.151 -0.886 2.038 -1.076 -0.829 1.905 22 H 1 0.0083 -0.3185 0.9479 0.978 0.2001 0.0586 -0.2083 0.9266 0.3132 -0.0146 -0.0088 0.0234 -1.956 -1.18 3.136 -0.698 -0.421 1.119 -0.652 -0.394 1.046 23 C 13 0.2326 -0.5328 0.8137 0.9705 0.0725 -0.23 0.0636 0.8431 0.5339 -0.0072 -0.002 0.0091 -3.816 -1.065 4.881 -1.362 -0.38 1.742 -1.273 -0.355 1.628 24 H 1 -0.5401 -0.0514 0.84 -0.1989 0.9777 -0.068 0.8178 0.2038 0.5383 -0.0026 -0.0024 0.0049 -0.345 -0.317 0.662 -0.123 -0.113 0.236 -0.115 -0.106 0.221 25 C 13 -0.5052 0.7433 0.4386 0.4169 0.6552 -0.63 0.7556 0.1355 0.6409 -0.0015 -0.0012 0.0027 -0.788 -0.653 1.44 -0.281 -0.233 0.514 -0.263 -0.218 0.48 26 H 1 -0.1831 0.9786 0.0943 -0.3296 -0.1515 0.9319 0.9262 0.1395 0.3503 -0.0018 -0.0017 0.0036 -0.978 -0.917 1.895 -0.349 -0.327 0.676 -0.326 -0.306 0.632 27 H 1 -0.6019 0.2066 0.7714 -0.2177 0.8869 -0.4074 0.7684 0.4131 0.4888 -0.0017 -0.0015 0.0032 -0.912 -0.807 1.719 -0.325 -0.288 0.613 -0.304 -0.269 0.573 28 H 1 -0.3979 0.6362 0.6611 0.3226 0.7715 -0.5483 0.8589 0.0049 0.5122 -0.0105 -0.0064 0.0169 -1.409 -0.859 2.269 -0.503 -0.307 0.809 -0.47 -0.287 0.757 29 C 13 0.4197 0.9037 -0.0844 -0.3004 0.226 0.9267 0.8565 -0.3636 0.3663 -0.0049 -0.0038 0.0087 -2.621 -2.022 4.642 -0.935 -0.721 1.657 -0.874 -0.674 1.549 30 H 1 -0.4313 0.6652 0.6095 0.6822 0.6826 -0.2622 0.5905 -0.3027 0.7481 -0.0031 -0.0024 0.0055 -1.632 -1.278 2.91 -0.582 -0.456 1.038 -0.544 -0.426 0.971 31 H 1 -0.3236 0.7099 0.6255 0.7844 0.571 -0.2424 0.5292 -0.4122 0.7416 -0.011 -0.0069 0.0179 -5.893 -3.669 9.562 -2.103 -1.309 3.412 -1.966 -1.224 3.19 32 H 1 0.2831 -0.2764 0.9184 -0.4571 0.8029 0.3826 0.8431 0.5281 -0.101 -0.0023 -0.0022 0.0045 -0.306 -0.294 0.6 -0.109 -0.105 0.214 -0.102 -0.098 0.2 33 C 13 -0.4156 0.907 -0.0676 -0.0749 0.0399 0.9964 0.9064 0.4192 0.0514 -0.0016 -0.0015 0.0031 -0.849 -0.818 1.668 -0.303 -0.292 0.595 -0.283 -0.273 0.556 34 H 1 -0.5125 0.7579 -0.4035 0.0213 0.481 0.8764 0.8584 0.4406 -0.2627 -0.0014 -0.0013 0.0027 -0.755 -0.706 1.461 -0.27 -0.252 0.521 -0.252 -0.235 0.487 35 H 1 0.4435 -0.3549 0.8231 -0.5149 0.6508 0.558 0.7336 0.6712 -0.1059 -0.0018 -0.0017 0.0035 -0.984 -0.891 1.875 -0.351 -0.318 0.669 -0.328 -0.297 0.626 36 H 1 -0.0592 0.995 -0.08 0.2462 0.0922 0.9648 0.9674 0.0374 -0.2505 -0.004 -0.0037 0.0078 -0.542 -0.499 1.04 -0.193 -0.178 0.371 -0.181 -0.166 0.347 37 C 13 -0.1954 0.8897 -0.4126 0.3225 0.4556 0.8297 0.9262 0.0291 -0.3759 -0.0023 -0.0021 0.0044 -1.215 -1.121 2.335 -0.433 -0.4 0.833 -0.405 -0.374 0.779 38 H 1 0.0284 0.9344 -0.355 0.0623 0.3528 0.9336 0.9977 -0.0486 -0.0482 -0.0027 -0.0026 0.0053 -1.462 -1.381 2.843 -0.522 -0.493 1.014 -0.488 -0.461 0.948 39 H 1 0.0681 0.9306 -0.3596 0.3563 0.314 0.88 0.9319 -0.1881 -0.3102 -0.0065 -0.0054 0.012 -3.491 -2.902 6.392 -1.246 -1.035 2.281 -1.164 -0.968 2.132 40 H 1 0.8077 -0.5602 0.1841 -0.4165 -0.321 0.8506 0.4174 0.7637 0.4925 -0.0045 -0.0043 0.0088 -0.602 -0.581 1.183 -0.215 -0.207 0.422 -0.201 -0.194 0.394 41 C 13 0.857 -0.0784 -0.5093 -0.2707 0.7725 -0.5745 0.4385 0.6302 0.6408 -0.0021 -0.0016 0.0037 -1.1 -0.874 1.974 -0.393 -0.312 0.705 -0.367 -0.292 0.659 42 H 1 0.2565 -0.4851 0.836 0.7539 -0.4409 -0.4871 0.6049 0.7551 0.2526 -0.002 -0.0015 0.0035 -1.055 -0.814 1.869 -0.376 -0.291 0.667 -0.352 -0.272 0.624 43 H 1 -0.2544 -0.3398 0.9054 0.9335 -0.3308 0.1382 0.2526 0.8804 0.4013 -0.0018 -0.0011 0.003 -0.983 -0.597 1.58 -0.351 -0.213 0.564 -0.328 -0.199 0.527 44 H 1 -0.3306 0.0757 0.9407 0.9061 -0.2535 0.3389 0.2641 0.9644 0.0152 -0.0049 -0.0033 0.0083 -0.663 -0.448 1.111 -0.237 -0.16 0.396 -0.221 -0.149 0.371 45 C 13 -0.1765 0.0205 0.9841 0.9811 -0.0772 0.1775 0.0796 0.9968 -0.0065 -0.0026 -0.0019 0.0044 -1.366 -0.99 2.355 -0.487 -0.353 0.84 -0.456 -0.33 0.786 46 H 1 0.9202 -0.313 0.2348 -0.1497 0.2729 0.9503 0.3616 0.9097 -0.2043 -0.0026 -0.0025 0.0051 -1.391 -1.328 2.719 -0.496 -0.474 0.97 -0.464 -0.443 0.907 47 H 1 2.0315 2.0283 2.0285 2.0286 2.0286 2.0287 2.0289 2.0290 2.0290 2.0290 2.0290 2.0288 2.0287 2.0287 2.0287 2.0287 2.0287 2.0287 2.0287 2.0285 2.0285 2.0285 2.0285 2.0285 2.0285 2.0284 2.0285 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 C C C C H H H H H H H H O C C N C Si C H C H C H C H H H C H H H C H H H C H H H C H H H C H H H 13 13 13 13 1 1 1 1 1 1 1 1 17 13 13 14 13 29 13 1 13 1 13 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.02110 0.02001 -0.02026 -0.02143 0.00074 -0.00050 0.00094 0.01692 0.00059 0.01659 0.00057 -0.00046 0.00592 0.03913 0.07287 0.06926 -0.06100 -0.01027 0.01188 -0.00017 0.01611 0.00010 -0.00047 -0.00016 -0.00025 0.00015 -0.00001 0.00003 0.00179 0.00003 -0.00005 0.00018 0.00361 -0.00005 0.00061 0.00005 -0.00028 0.00016 0.00003 0.00012 -0.00022 -0.00001 0.00006 0.00011 0.00190 -0.00001 0.00009 0.00012 11.85919 11.24963 -11.38592 -12.04561 1.65877 -1.12784 2.10372 37.81601 1.31644 37.07573 1.28481 -1.02230 -1.79302 21.99390 40.96208 11.18832 -34.28967 4.56522 6.67769 -0.39010 9.05363 0.21584 -0.26511 -0.35807 -0.14138 0.34215 -0.02503 0.06291 1.00881 0.06177 -0.10246 0.40105 2.02876 -0.10997 1.36856 0.12285 -0.15699 0.36194 0.06425 0.26969 -0.12592 -0.02324 0.14308 0.25053 1.06601 -0.01517 0.19576 0.27416 4.23166 4.01415 -4.06278 -4.29817 0.59189 -0.40244 0.75066 13.49369 0.46974 13.22954 0.45845 -0.36478 -0.63980 7.84797 14.61629 3.99227 -12.23541 1.62898 2.38277 -0.13920 3.23056 0.07702 -0.09460 -0.12777 -0.05045 0.12209 -0.00893 0.02245 0.35997 0.02204 -0.03656 0.14311 0.72391 -0.03924 0.48834 0.04384 -0.05602 0.12915 0.02293 0.09623 -0.04493 -0.00829 0.05105 0.08940 0.38038 -0.00541 0.06985 0.09783 3.95580 3.75247 -3.79793 -4.01798 0.55331 -0.37621 0.70173 12.61406 0.43912 12.36713 0.42856 -0.34100 -0.59809 7.33638 13.66348 3.73202 -11.43780 1.52279 2.22744 -0.13012 3.01996 0.07200 -0.08843 -0.11944 -0.04716 0.11413 -0.00835 0.02099 0.33650 0.02061 -0.03418 0.13378 0.67672 -0.03668 0.45650 0.04098 -0.05237 0.12073 0.02143 0.08996 -0.04200 -0.00775 0.04773 0.08357 0.35558 -0.00506 0.06530 0.09145 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 0.018972 0.017628 0.000907 -0.011434 0.006322 -0.003772 -0.001248 0.011197 0.004893 -0.001498 -0.004629 0.001453 -0.003357 -0.401343 -0.392372 -0.770682 0.104205 0.036744 0.012523 0.003085 -0.000792 -0.001220 -0.002726 -0.003829 0.004854 0.002294 0.003432 0.002254 0.012029 0.006188 0.003161 0.007730 0.002348 0.002443 0.000365 -0.000009 0.003889 0.001017 0.003850 0.005472 -0.000395 0.000296 0.000219 -0.000567 -0.002937 -0.001839 -0.001856 -0.003187 -0.006119 -0.001084 -0.006151 0.005621 -0.003294 0.004791 0.004672 -0.004464 0.000665 0.000050 0.010008 -0.006098 -0.003474 -0.161629 -0.241981 -0.398662 -0.009843 -0.012284 -0.009474 -0.003066 -0.016179 -0.005193 0.005721 0.007940 -0.002309 -0.001318 -0.001817 -0.000669 -0.006622 -0.002490 -0.002233 -0.004935 -0.000794 -0.001341 -0.001154 0.000914 -0.003554 -0.002104 -0.002320 -0.004560 0.002391 0.001189 0.001397 0.001978 0.008374 0.004534 0.003253 0.009048 -0.012853 -0.016544 0.005245 0.005814 -0.003028 -0.001019 -0.003424 -0.006733 -0.005558 0.001447 -0.005379 0.004645 0.006831 0.562972 0.634352 1.169344 -0.094362 -0.024460 -0.003049 -0.000019 0.016971 0.006413 -0.002995 -0.004111 -0.002545 -0.000976 -0.001616 -0.001584 -0.005407 -0.003697 -0.000927 -0.002795 -0.001554 -0.001102 0.000789 -0.000905 -0.000335 0.001086 -0.001530 -0.000912 -0.001996 -0.001485 -0.001616 -0.001411 -0.005437 -0.002696 -0.001396 -0.005860 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 -0.031658 -0.029656 0.004666 -0.007283 0.001615 -0.005518 -0.005689 0.008049 0.007122 -0.006149 -0.001232 -0.001791 -0.015969 0.032985 -0.061292 -0.033839 -0.049375 0.009929 -0.000401 0.003540 0.000916 0.003522 0.004169 0.003638 0.001737 0.000721 0.000637 0.001954 -0.000604 -0.003558 -0.001276 -0.006593 0.005291 0.001823 0.001220 0.002170 -0.000418 -0.000464 -0.001148 -0.003970 0.002644 0.002395 0.002289 0.001509 0.003961 0.000695 0.001784 0.000957 0.025576 0.022267 0.003929 -0.001276 0.004543 0.000967 -0.000402 -0.002994 0.005940 -0.007900 0.000723 0.006682 0.014903 -0.073263 0.157937 0.028864 -0.006348 0.025078 0.012269 0.004707 -0.021248 -0.004650 -0.001216 0.001219 0.000426 0.000984 -0.000257 0.000371 0.001572 0.001004 0.002991 0.009469 -0.005241 -0.001389 -0.002110 -0.001796 -0.005701 -0.003574 -0.002882 -0.008507 0.000330 0.000799 -0.000234 0.000215 -0.000780 -0.000256 -0.001149 -0.000254 -0.014423 -0.016067 -0.009444 -0.006389 0.000257 -0.006509 0.002098 -0.000363 0.006043 0.008524 0.008017 -0.003901 -0.021778 -0.496018 -0.419350 -0.898855 0.066338 0.017324 -0.001988 0.002767 0.002326 -0.005092 0.004302 0.004202 0.000098 0.000088 -0.000031 0.000082 -0.001946 0.000057 -0.000924 -0.004786 -0.003998 -0.000715 -0.000883 -0.001780 0.000839 0.000738 0.000422 0.003536 0.000662 0.000961 -0.000257 0.000454 -0.003214 -0.000909 -0.003119 -0.006209 PT334216.100S 2020-11-23T08:18:05.000+01:00 0.6454 0.5675 -0.5113 0.0282 0.6512 0.7583 0.7633 -0.5039 0.4043 -0.0291 -0.0243 0.0534 -3.909 -3.259 7.168 -1.395 -1.163 2.558 -1.304 -1.087 2.391 1 C 13 -0.3279 0.1924 0.9249 0.5782 0.8151 0.0355 0.7471 -0.5464 0.3785 -0.0278 -0.0228 0.0506 -3.728 -3.062 6.79 -1.33 -1.093 2.423 -1.243 -1.021 2.265 2 C 13 -0.376 0.7983 0.4705 0.9166 0.3949 0.0625 0.136 -0.4548 0.8802 -0.0139 0.0032 0.0107 -1.867 0.427 1.44 -0.666 0.153 0.514 -0.623 0.143 0.48 3 C 13 0.9084 0.38 0.1746 -0.3725 0.5456 0.7507 -0.19 0.7469 -0.6372 -0.0147 0.0018 0.0129 -1.976 0.242 1.734 -0.705 0.086 0.619 -0.659 0.081 0.578 4 C 13 -0.3919 0.2424 0.8875 -0.0306 0.9607 -0.2759 0.9195 0.1353 0.3691 -0.005 -0.0034 0.0084 -2.649 -1.825 4.473 -0.945 -0.651 1.596 -0.883 -0.609 1.492 5 H 1 0.7008 0.553 0.4506 -0.6282 0.1792 0.7571 -0.3379 0.8137 -0.473 -0.0075 -0.0034 0.0109 -4.004 -1.794 5.798 -1.429 -0.64 2.069 -1.336 -0.598 1.934 6 H 1 0.7127 0.5166 -0.4744 0.4883 0.1201 0.8644 -0.5035 0.8478 0.1667 -0.0051 -0.0034 0.0085 -2.723 -1.793 4.516 -0.972 -0.64 1.611 -0.908 -0.598 1.506 7 H 1 -0.3894 0.7476 -0.538 -0.106 0.5439 0.8324 0.915 0.3812 -0.1325 -0.0084 -0.0066 0.015 -4.479 -3.515 7.994 -1.598 -1.254 2.853 -1.494 -1.173 2.667 8 H 1 -0.1616 -0.4192 0.8934 -0.6766 0.7061 0.2089 0.7184 0.5707 0.3978 -0.0095 -0.0044 0.0138 -5.052 -2.333 7.385 -1.803 -0.833 2.635 -1.685 -0.778 2.463 9 H 1 0.5331 -0.3775 0.7572 0.6734 0.7312 -0.1095 -0.5123 0.5682 0.6439 -0.0084 -0.0069 0.0153 -4.463 -3.676 8.139 -1.592 -1.312 2.904 -1.489 -1.226 2.715 10 H 1 -0.2507 -0.3884 0.8868 0.9669 -0.0559 0.2489 -0.0471 0.9198 0.3895 -0.0091 -0.0044 0.0135 -4.852 -2.333 7.185 -1.731 -0.832 2.564 -1.619 -0.778 2.397 11 H 1 -0.0685 0.9373 0.3418 0.8054 0.2542 -0.5355 0.5887 -0.2386 0.7723 -0.0074 -0.0036 0.0109 -3.943 -1.896 5.839 -1.407 -0.677 2.084 -1.315 -0.633 1.948 12 H 1 0.3556 0.8248 0.4397 0.8002 -0.0256 -0.5992 0.4829 -0.5649 0.6691 -0.022 -0.014 0.036 1.59 1.013 -2.603 0.567 0.362 -0.929 0.53 0.338 -0.868 13 O 17 0.3998 0.8051 0.4382 0.9142 -0.3845 -0.1278 -0.0656 -0.4517 0.8898 -0.4152 -0.405 0.8202 -55.718 -54.343 110.062 -19.882 -19.391 39.273 -18.586 -18.127 36.713 14 C 13 0.9456 -0.2273 -0.2328 0.2948 0.9013 0.3174 0.1377 -0.3688 0.9193 -0.4165 -0.4097 0.8262 -55.894 -54.979 110.873 -19.944 -19.618 39.562 -18.644 -18.339 36.983 15 C 13 0.3932 0.8397 0.3746 0.9193 -0.3514 -0.1772 0.0171 -0.414 0.9101 -0.8155 -0.7633 1.5788 -31.45 -29.439 60.889 -11.222 -10.505 21.727 -10.491 -9.82 20.31 16 N 14 -0.0813 -0.5001 0.8622 0.4154 0.7693 0.4854 0.906 -0.3976 -0.1452 -0.1322 0.0053 0.1269 -17.745 0.718 17.028 -6.332 0.256 6.076 -5.919 0.239 5.68 17 C 13 -0.222 -0.457 0.8613 -0.3772 0.8548 0.3563 0.8991 0.2458 0.3621 -0.0401 -0.0094 0.0496 4.256 1.002 -5.257 1.518 0.358 -1.876 1.419 0.334 -1.754 18 Si 29 -0.3292 0.6761 0.6591 0.3568 0.7354 -0.5761 0.8742 -0.0455 0.4834 -0.0112 -0.0081 0.0193 -1.505 -1.088 2.594 -0.537 -0.388 0.925 -0.502 -0.363 0.865 19 C 13 -0.2333 0.9245 -0.3016 -0.6187 0.0982 0.7795 0.7502 0.3684 0.5491 -0.0049 -0.0034 0.0083 -2.594 -1.818 4.412 -0.926 -0.649 1.574 -0.865 -0.606 1.472 20 H 1 -0.48 0.8054 -0.3479 0.6812 0.592 0.4308 -0.5529 0.0302 0.8327 -0.0177 -0.0134 0.0312 -2.379 -1.802 4.182 -0.849 -0.643 1.492 -0.794 -0.601 1.395 21 C 13 -0.3403 0.9148 0.2177 0.8403 0.1919 0.507 -0.422 -0.3554 0.834 -0.0077 -0.0032 0.0109 -4.116 -1.719 5.835 -1.469 -0.613 2.082 -1.373 -0.573 1.946 22 H 1 0.617 -0.4281 0.6603 0.7272 -0.0107 -0.6864 0.301 0.9036 0.3047 -0.0069 -0.0016 0.0086 -0.929 -0.22 1.149 -0.331 -0.079 0.41 -0.31 -0.073 0.383 23 C 13 -0.1169 -0.2685 0.9562 0.958 -0.2845 0.0372 0.262 0.9203 0.2904 -0.0054 -0.0049 0.0103 -2.903 -2.594 5.497 -1.036 -0.926 1.961 -0.968 -0.865 1.833 24 H 1 -0.2237 0.9747 -0.0021 -0.0549 -0.0104 0.9984 0.9731 0.2235 0.0558 -0.0027 -0.0026 0.0053 -0.363 -0.345 0.708 -0.13 -0.123 0.253 -0.121 -0.115 0.236 25 C 13 -0.2608 0.9026 0.3426 -0.1732 -0.3928 0.9031 0.9497 0.1762 0.2588 -0.0015 -0.0012 0.0027 -0.797 -0.642 1.438 -0.284 -0.229 0.513 -0.266 -0.214 0.48 26 H 1 -0.1186 0.9929 0.0027 0.0503 0.0032 0.9987 0.9917 0.1186 -0.0503 -0.0019 -0.0016 0.0035 -1.01 -0.869 1.879 -0.36 -0.31 0.67 -0.337 -0.29 0.627 27 H 1 -0.387 0.6672 0.6364 0.2326 -0.5972 0.7676 0.8922 0.4451 0.0759 -0.0017 -0.0015 0.0033 -0.92 -0.819 1.739 -0.328 -0.292 0.621 -0.307 -0.273 0.58 28 H 1 -0.0229 0.8 0.5996 -0.0996 -0.5986 0.7948 0.9948 -0.0416 0.0934 -0.0081 -0.0041 0.0122 -1.082 -0.555 1.637 -0.386 -0.198 0.584 -0.361 -0.185 0.546 29 C 13 -0.2897 -0.6421 0.7098 0.1834 0.6906 0.6996 0.9394 -0.3329 0.0823 -0.0042 -0.0034 0.0075 -2.219 -1.802 4.021 -0.792 -0.643 1.435 -0.74 -0.601 1.341 30 H 1 -0.171 0.7379 0.6528 0.4773 0.6417 -0.6004 0.862 -0.2089 0.4619 -0.0028 -0.0023 0.0051 -1.47 -1.237 2.707 -0.524 -0.441 0.966 -0.49 -0.413 0.903 31 H 1 -0.2151 0.5821 0.7842 0.5605 0.7312 -0.3889 0.7997 -0.3558 0.4835 -0.0089 -0.0074 0.0164 -4.773 -3.971 8.744 -1.703 -1.417 3.12 -1.592 -1.325 2.917 32 H 1 0.33 0.3791 0.8645 -0.6384 0.7642 -0.0914 0.6954 0.5218 -0.4942 -0.0053 -0.0047 0.01 -0.712 -0.636 1.348 -0.254 -0.227 0.481 -0.238 -0.212 0.45 33 C 13 -0.2929 0.9228 0.2504 0.3763 -0.1295 0.9174 0.879 0.3629 -0.3093 -0.0021 -0.0016 0.0037 -1.128 -0.838 1.966 -0.402 -0.299 0.701 -0.376 -0.28 0.656 34 H 1 -0.6322 0.7314 -0.2557 0.4207 0.6012 0.6794 -0.6507 -0.322 0.6877 -0.0019 -0.0013 0.0032 -1.014 -0.693 1.707 -0.362 -0.247 0.609 -0.338 -0.231 0.569 35 H 1 0.5773 0.0611 0.8142 -0.5787 0.7341 0.3552 0.576 0.6763 -0.4592 -0.0023 -0.0017 0.004 -1.233 -0.885 2.118 -0.44 -0.316 0.756 -0.411 -0.295 0.707 36 H 1 0.4883 -0.4414 0.7529 0.3064 0.8945 0.3257 0.8172 -0.0716 -0.5719 -0.0045 -0.0034 0.0079 -0.607 -0.455 1.062 -0.217 -0.162 0.379 -0.202 -0.152 0.354 37 C 13 0.6083 -0.4219 0.6723 0.3815 0.8982 0.2185 -0.696 0.1236 0.7073 -0.0026 -0.0021 0.0047 -1.393 -1.132 2.524 -0.497 -0.404 0.901 -0.465 -0.378 0.842 38 H 1 0.4203 0.2342 0.8766 0.0469 0.9592 -0.2787 0.9061 -0.1583 -0.3922 -0.0028 -0.0025 0.0053 -1.493 -1.333 2.826 -0.533 -0.476 1.009 -0.498 -0.445 0.943 39 H 1 0.3724 -0.4952 0.7849 0.5005 0.8194 0.2795 0.7816 -0.2888 -0.553 -0.0072 -0.0058 0.013 -3.83 -3.083 6.913 -1.367 -1.1 2.467 -1.278 -1.028 2.306 40 H 1 0.3149 -0.3163 0.8949 0.7993 -0.4201 -0.4297 0.5119 0.8505 0.1205 -0.0021 -0.002 0.0041 -0.284 -0.263 0.547 -0.101 -0.094 0.195 -0.095 -0.088 0.182 41 C 13 -0.156 -0.1871 0.9699 0.7691 -0.6391 4.0E-4 0.6198 0.746 0.2436 -0.0018 -0.0017 0.0035 -0.96 -0.904 1.863 -0.342 -0.322 0.665 -0.32 -0.301 0.622 42 H 1 0.2634 -0.117 0.9576 0.7462 -0.6044 -0.2792 0.6114 0.7881 -0.0719 -0.0016 -0.0015 0.0032 -0.88 -0.826 1.706 -0.314 -0.295 0.609 -0.293 -0.275 0.569 43 H 1 -0.0653 -0.1021 0.9926 0.9058 -0.4234 0.016 0.4186 0.9002 0.1201 -0.0015 -0.0013 0.0027 -0.785 -0.677 1.462 -0.28 -0.242 0.522 -0.262 -0.226 0.488 44 H 1 -0.0441 0.2273 0.9728 0.9556 -0.2744 0.1075 0.2914 0.9344 -0.2051 -0.0062 -0.0042 0.0103 -0.826 -0.558 1.384 -0.295 -0.199 0.494 -0.275 -0.186 0.462 45 C 13 0.1784 0.1038 0.9785 0.9779 -0.1291 -0.1646 0.1092 0.9862 -0.1245 -0.0028 -0.0019 0.0047 -1.515 -1.007 2.522 -0.54 -0.359 0.9 -0.505 -0.336 0.841 46 H 1 0.3409 0.338 0.8773 0.898 -0.3933 -0.1974 0.2783 0.8551 -0.4375 -0.003 -0.0024 0.0054 -1.624 -1.273 2.897 -0.58 -0.454 1.034 -0.542 -0.424 0.966 47 H 1 0 3-A -1046.4986687 2.028453 0. 2.000232 1.135E-9 3.835E-6 1.6613339,-4.4316794,2.7703455,3.0961318,1.0488814,-1.6736223 C01 [X(C16H29N1O1Si1)] -0.4769647 1.1283079 0.6303216 250.26279999999986 AuxInfo=1/0/N:25,29,33,37,41,45,3,4,2,1,19,21,23,14,17,15,16,13,18/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12,13)/CRV:14.3,15.3,16.3,17.2/rA:48CCCCHHHHHHHHOC3C3N2C3SiCHCHCHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s1;s2;s1;s1;s3;s3;s4;s4;s2;s1s2;s3s4;;s15;s14s15s16;s15;s18;s19;s18;s21;s18;s23;s19;s25;s25;s25;s19;s29;s29;s29;s21;s33;s33;s33;s21;s37;s37;s37;s23;s41;s41;s41;s23;s45;s45;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-05-11 TSUIK Title Card Required 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) 1/10=4,29=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=-58,116=2,140=1/1,2,3 4/5=101/1 5/5=2,38=6,98=1/2 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 Title Card Required Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/scratch/tsuik/37122886/Gau-7765.chk" 2.0285 329.130 -3.153 282.188 1.162 6.957 254.360 247.489 -1.477 231.469 -0.679 7.337 216.093 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 C C C C H H H H H H H H O C C N C Si C H C H C H C H H H C H H H C H H H C H H H C H H H C H H H 13 13 13 13 1 1 1 1 1 1 1 1 17 13 13 14 13 29 13 1 13 1 13 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.02110 0.02001 -0.02026 -0.02143 0.00074 -0.00050 0.00094 0.01692 0.00059 0.01659 0.00057 -0.00046 0.00592 0.03913 0.07287 0.06926 -0.06100 -0.01027 0.01188 -0.00017 0.01611 0.00010 -0.00047 -0.00016 -0.00025 0.00015 -0.00001 0.00003 0.00179 0.00003 -0.00005 0.00018 0.00361 -0.00005 0.00061 0.00005 -0.00028 0.00016 0.00003 0.00012 -0.00022 -0.00001 0.00006 0.00011 0.00190 -0.00001 0.00009 0.00012 11.85919 11.24963 -11.38592 -12.04561 1.65877 -1.12784 2.10372 37.81601 1.31644 37.07573 1.28481 -1.02230 -1.79302 21.99390 40.96209 11.18832 -34.28968 4.56522 6.67769 -0.39010 9.05363 0.21584 -0.26511 -0.35807 -0.14138 0.34215 -0.02503 0.06291 1.00881 0.06177 -0.10246 0.40105 2.02876 -0.10997 1.36856 0.12285 -0.15699 0.36194 0.06425 0.26969 -0.12592 -0.02324 0.14308 0.25053 1.06601 -0.01517 0.19576 0.27416 4.23166 4.01415 -4.06278 -4.29817 0.59189 -0.40244 0.75066 13.49369 0.46974 13.22954 0.45845 -0.36478 -0.63980 7.84797 14.61629 3.99227 -12.23541 1.62899 2.38277 -0.13920 3.23056 0.07702 -0.09460 -0.12777 -0.05045 0.12209 -0.00893 0.02245 0.35997 0.02204 -0.03656 0.14311 0.72391 -0.03924 0.48834 0.04384 -0.05602 0.12915 0.02293 0.09623 -0.04493 -0.00829 0.05105 0.08940 0.38038 -0.00541 0.06985 0.09783 3.95580 3.75247 -3.79793 -4.01798 0.55331 -0.37621 0.70173 12.61406 0.43912 12.36713 0.42857 -0.34100 -0.59809 7.33638 13.66348 3.73202 -11.43780 1.52279 2.22744 -0.13012 3.01996 0.07200 -0.08843 -0.11944 -0.04716 0.11413 -0.00835 0.02099 0.33650 0.02061 -0.03418 0.13378 0.67672 -0.03668 0.45650 0.04098 -0.05237 0.12073 0.02143 0.08996 -0.04200 -0.00775 0.04773 0.08357 0.35558 -0.00506 0.06530 0.09145 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 0.018972 0.017628 0.000907 -0.011434 0.006322 -0.003772 -0.001248 0.011197 0.004893 -0.001498 -0.004629 0.001453 -0.003357 -0.401343 -0.392372 -0.770682 0.104205 0.036744 0.012523 0.003085 -0.000792 -0.001220 -0.002726 -0.003829 0.004854 0.002294 0.003432 0.002254 0.012029 0.006188 0.003161 0.007730 0.002348 0.002443 0.000365 -0.000009 0.003889 0.001017 0.003850 0.005472 -0.000395 0.000296 0.000219 -0.000567 -0.002937 -0.001839 -0.001856 -0.003187 -0.006119 -0.001084 -0.006151 0.005621 -0.003294 0.004791 0.004672 -0.004464 0.000665 0.000050 0.010008 -0.006098 -0.003474 -0.161629 -0.241981 -0.398662 -0.009843 -0.012284 -0.009474 -0.003066 -0.016179 -0.005193 0.005721 0.007940 -0.002309 -0.001318 -0.001817 -0.000669 -0.006622 -0.002490 -0.002233 -0.004935 -0.000794 -0.001341 -0.001154 0.000914 -0.003554 -0.002104 -0.002320 -0.004560 0.002391 0.001189 0.001397 0.001978 0.008374 0.004534 0.003253 0.009048 -0.012853 -0.016544 0.005245 0.005814 -0.003028 -0.001019 -0.003424 -0.006733 -0.005558 0.001447 -0.005379 0.004645 0.006831 0.562972 0.634352 1.169344 -0.094362 -0.024460 -0.003049 -0.000019 0.016971 0.006413 -0.002995 -0.004111 -0.002545 -0.000976 -0.001616 -0.001584 -0.005407 -0.003697 -0.000927 -0.002795 -0.001554 -0.001102 0.000789 -0.000905 -0.000335 0.001086 -0.001530 -0.000912 -0.001996 -0.001485 -0.001616 -0.001411 -0.005437 -0.002696 -0.001396 -0.005860 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 -0.031658 -0.029656 0.004666 -0.007283 0.001615 -0.005518 -0.005689 0.008049 0.007122 -0.006149 -0.001232 -0.001791 -0.015969 0.032985 -0.061292 -0.033839 -0.049375 0.009929 -0.000401 0.003540 0.000916 0.003522 0.004169 0.003638 0.001737 0.000721 0.000637 0.001954 -0.000604 -0.003558 -0.001276 -0.006593 0.005291 0.001823 0.001220 0.002170 -0.000418 -0.000464 -0.001148 -0.003970 0.002644 0.002395 0.002289 0.001509 0.003961 0.000695 0.001784 0.000957 0.025576 0.022267 0.003929 -0.001276 0.004543 0.000967 -0.000402 -0.002994 0.005940 -0.007900 0.000723 0.006682 0.014903 -0.073263 0.157937 0.028864 -0.006348 0.025078 0.012269 0.004707 -0.021248 -0.004650 -0.001216 0.001219 0.000426 0.000984 -0.000257 0.000371 0.001572 0.001004 0.002991 0.009469 -0.005241 -0.001389 -0.002110 -0.001796 -0.005701 -0.003574 -0.002882 -0.008507 0.000330 0.000799 -0.000234 0.000215 -0.000780 -0.000256 -0.001149 -0.000254 -0.014423 -0.016067 -0.009444 -0.006389 0.000257 -0.006509 0.002098 -0.000363 0.006043 0.008524 0.008017 -0.003901 -0.021778 -0.496018 -0.419350 -0.898855 0.066338 0.017324 -0.001988 0.002767 0.002326 -0.005092 0.004302 0.004202 0.000098 0.000088 -0.000031 0.000082 -0.001946 0.000057 -0.000924 -0.004786 -0.003998 -0.000715 -0.000883 -0.001780 0.000839 0.000738 0.000422 0.003536 0.000662 0.000961 -0.000257 0.000454 -0.003214 -0.000909 -0.003119 -0.006209 PT145050.200S 2020-11-23T13:20:21.000+01:00 0.6454 0.5675 -0.5113 0.0282 0.6512 0.7583 0.7633 -0.5039 0.4043 -0.0291 -0.0243 0.0534 -3.909 -3.259 7.168 -1.395 -1.163 2.558 -1.304 -1.087 2.391 1 C 13 -0.3279 0.1924 0.9249 0.5782 0.8151 0.0355 0.7471 -0.5464 0.3785 -0.0278 -0.0228 0.0506 -3.728 -3.062 6.79 -1.33 -1.093 2.423 -1.243 -1.021 2.265 2 C 13 -0.376 0.7983 0.4705 0.9166 0.3949 0.0625 0.136 -0.4548 0.8802 -0.0139 0.0032 0.0107 -1.867 0.427 1.44 -0.666 0.153 0.514 -0.623 0.143 0.48 3 C 13 0.9084 0.38 0.1746 -0.3725 0.5456 0.7507 -0.19 0.7469 -0.6372 -0.0147 0.0018 0.0129 -1.976 0.242 1.734 -0.705 0.086 0.619 -0.659 0.081 0.578 4 C 13 -0.3919 0.2424 0.8875 -0.0306 0.9607 -0.2759 0.9195 0.1353 0.3691 -0.005 -0.0034 0.0084 -2.649 -1.825 4.473 -0.945 -0.651 1.596 -0.883 -0.609 1.492 5 H 1 0.7008 0.553 0.4506 -0.6282 0.1792 0.7571 -0.3379 0.8137 -0.473 -0.0075 -0.0034 0.0109 -4.004 -1.794 5.798 -1.429 -0.64 2.069 -1.336 -0.598 1.934 6 H 1 0.7127 0.5166 -0.4744 0.4883 0.1201 0.8644 -0.5035 0.8478 0.1667 -0.0051 -0.0034 0.0085 -2.723 -1.793 4.516 -0.972 -0.64 1.611 -0.908 -0.598 1.506 7 H 1 -0.3894 0.7476 -0.538 -0.106 0.5439 0.8324 0.915 0.3812 -0.1325 -0.0084 -0.0066 0.015 -4.479 -3.515 7.994 -1.598 -1.254 2.853 -1.494 -1.173 2.667 8 H 1 -0.1616 -0.4192 0.8934 -0.6766 0.7061 0.2089 0.7184 0.5707 0.3978 -0.0095 -0.0044 0.0138 -5.052 -2.333 7.385 -1.803 -0.833 2.635 -1.685 -0.778 2.463 9 H 1 0.5331 -0.3775 0.7572 0.6734 0.7312 -0.1095 -0.5123 0.5682 0.6439 -0.0084 -0.0069 0.0153 -4.463 -3.676 8.139 -1.592 -1.312 2.904 -1.489 -1.226 2.715 10 H 1 -0.2507 -0.3884 0.8868 0.9669 -0.0559 0.2489 -0.0471 0.9198 0.3895 -0.0091 -0.0044 0.0135 -4.852 -2.333 7.185 -1.731 -0.832 2.564 -1.619 -0.778 2.397 11 H 1 -0.0685 0.9373 0.3418 0.8054 0.2542 -0.5355 0.5887 -0.2386 0.7723 -0.0074 -0.0036 0.0109 -3.943 -1.896 5.839 -1.407 -0.677 2.084 -1.315 -0.633 1.948 12 H 1 0.3556 0.8248 0.4397 0.8002 -0.0256 -0.5992 0.4829 -0.5649 0.6691 -0.022 -0.014 0.036 1.59 1.013 -2.603 0.567 0.362 -0.929 0.53 0.338 -0.868 13 O 17 0.3998 0.8051 0.4382 0.9142 -0.3845 -0.1278 -0.0656 -0.4517 0.8898 -0.4152 -0.405 0.8202 -55.718 -54.343 110.062 -19.882 -19.391 39.273 -18.586 -18.127 36.713 14 C 13 0.9456 -0.2273 -0.2328 0.2948 0.9013 0.3174 0.1377 -0.3688 0.9193 -0.4165 -0.4097 0.8262 -55.894 -54.979 110.873 -19.944 -19.618 39.562 -18.644 -18.339 36.983 15 C 13 0.3932 0.8397 0.3746 0.9193 -0.3514 -0.1772 0.0171 -0.414 0.9101 -0.8155 -0.7633 1.5788 -31.45 -29.439 60.889 -11.222 -10.505 21.727 -10.491 -9.82 20.31 16 N 14 -0.0813 -0.5001 0.8622 0.4154 0.7693 0.4854 0.906 -0.3976 -0.1452 -0.1322 0.0053 0.1269 -17.745 0.718 17.028 -6.332 0.256 6.076 -5.919 0.239 5.68 17 C 13 -0.222 -0.457 0.8613 -0.3772 0.8548 0.3563 0.8991 0.2458 0.3621 -0.0401 -0.0094 0.0496 4.256 1.002 -5.257 1.518 0.358 -1.876 1.419 0.334 -1.754 18 Si 29 -0.3292 0.6761 0.6591 0.3568 0.7354 -0.5761 0.8742 -0.0455 0.4834 -0.0112 -0.0081 0.0193 -1.505 -1.088 2.594 -0.537 -0.388 0.925 -0.502 -0.363 0.865 19 C 13 -0.2333 0.9245 -0.3016 -0.6187 0.0982 0.7795 0.7502 0.3684 0.5491 -0.0049 -0.0034 0.0083 -2.594 -1.818 4.412 -0.926 -0.649 1.574 -0.865 -0.606 1.472 20 H 1 -0.48 0.8054 -0.3479 0.6812 0.592 0.4308 -0.5529 0.0302 0.8327 -0.0177 -0.0134 0.0312 -2.379 -1.802 4.182 -0.849 -0.643 1.492 -0.794 -0.601 1.395 21 C 13 -0.3403 0.9148 0.2177 0.8403 0.1919 0.507 -0.422 -0.3554 0.834 -0.0077 -0.0032 0.0109 -4.116 -1.719 5.835 -1.469 -0.613 2.082 -1.373 -0.573 1.946 22 H 1 0.617 -0.4281 0.6603 0.7272 -0.0107 -0.6864 0.301 0.9036 0.3047 -0.0069 -0.0016 0.0086 -0.929 -0.22 1.149 -0.331 -0.079 0.41 -0.31 -0.073 0.383 23 C 13 -0.1169 -0.2685 0.9562 0.958 -0.2845 0.0372 0.262 0.9203 0.2904 -0.0054 -0.0049 0.0103 -2.903 -2.594 5.497 -1.036 -0.926 1.961 -0.968 -0.865 1.833 24 H 1 -0.2237 0.9747 -0.0021 -0.0549 -0.0104 0.9984 0.9731 0.2235 0.0558 -0.0027 -0.0026 0.0053 -0.363 -0.345 0.708 -0.13 -0.123 0.253 -0.121 -0.115 0.236 25 C 13 -0.2608 0.9026 0.3426 -0.1732 -0.3928 0.9031 0.9497 0.1762 0.2588 -0.0015 -0.0012 0.0027 -0.797 -0.642 1.438 -0.284 -0.229 0.513 -0.266 -0.214 0.48 26 H 1 -0.1186 0.9929 0.0027 0.0503 0.0032 0.9987 0.9917 0.1186 -0.0503 -0.0019 -0.0016 0.0035 -1.01 -0.869 1.879 -0.36 -0.31 0.67 -0.337 -0.29 0.627 27 H 1 -0.387 0.6672 0.6364 0.2326 -0.5972 0.7676 0.8922 0.4451 0.0759 -0.0017 -0.0015 0.0033 -0.92 -0.819 1.739 -0.328 -0.292 0.621 -0.307 -0.273 0.58 28 H 1 -0.0229 0.8 0.5996 -0.0996 -0.5986 0.7948 0.9948 -0.0416 0.0934 -0.0081 -0.0041 0.0122 -1.082 -0.555 1.637 -0.386 -0.198 0.584 -0.361 -0.185 0.546 29 C 13 -0.2897 -0.6421 0.7098 0.1834 0.6906 0.6996 0.9394 -0.3329 0.0823 -0.0042 -0.0034 0.0075 -2.219 -1.802 4.021 -0.792 -0.643 1.435 -0.74 -0.601 1.341 30 H 1 -0.171 0.7379 0.6528 0.4773 0.6417 -0.6004 0.862 -0.2089 0.4619 -0.0028 -0.0023 0.0051 -1.47 -1.237 2.707 -0.524 -0.441 0.966 -0.49 -0.413 0.903 31 H 1 -0.2151 0.5821 0.7842 0.5605 0.7312 -0.3889 0.7997 -0.3558 0.4835 -0.0089 -0.0074 0.0164 -4.773 -3.971 8.744 -1.703 -1.417 3.12 -1.592 -1.325 2.917 32 H 1 0.33 0.3791 0.8645 -0.6384 0.7642 -0.0914 0.6954 0.5218 -0.4942 -0.0053 -0.0047 0.01 -0.712 -0.636 1.348 -0.254 -0.227 0.481 -0.238 -0.212 0.45 33 C 13 -0.2929 0.9228 0.2504 0.3763 -0.1295 0.9174 0.879 0.3629 -0.3093 -0.0021 -0.0016 0.0037 -1.128 -0.838 1.966 -0.402 -0.299 0.701 -0.376 -0.28 0.656 34 H 1 -0.6322 0.7314 -0.2557 0.4207 0.6012 0.6794 -0.6507 -0.322 0.6877 -0.0019 -0.0013 0.0032 -1.014 -0.693 1.707 -0.362 -0.247 0.609 -0.338 -0.231 0.569 35 H 1 0.5773 0.0611 0.8142 -0.5787 0.7341 0.3552 0.576 0.6763 -0.4592 -0.0023 -0.0017 0.004 -1.233 -0.885 2.118 -0.44 -0.316 0.756 -0.411 -0.295 0.707 36 H 1 0.4883 -0.4414 0.7529 0.3064 0.8945 0.3257 0.8172 -0.0716 -0.5719 -0.0045 -0.0034 0.0079 -0.607 -0.455 1.062 -0.217 -0.162 0.379 -0.202 -0.152 0.354 37 C 13 0.6083 -0.4219 0.6723 0.3815 0.8982 0.2185 -0.696 0.1236 0.7073 -0.0026 -0.0021 0.0047 -1.393 -1.132 2.524 -0.497 -0.404 0.901 -0.465 -0.378 0.842 38 H 1 0.4203 0.2342 0.8766 0.0469 0.9592 -0.2787 0.9061 -0.1583 -0.3922 -0.0028 -0.0025 0.0053 -1.493 -1.333 2.826 -0.533 -0.476 1.009 -0.498 -0.445 0.943 39 H 1 0.3724 -0.4952 0.7849 0.5005 0.8194 0.2795 0.7816 -0.2888 -0.553 -0.0072 -0.0058 0.013 -3.83 -3.083 6.913 -1.367 -1.1 2.467 -1.278 -1.028 2.306 40 H 1 0.3149 -0.3163 0.8949 0.7993 -0.4201 -0.4297 0.5119 0.8505 0.1205 -0.0021 -0.002 0.0041 -0.284 -0.263 0.547 -0.101 -0.094 0.195 -0.095 -0.088 0.182 41 C 13 -0.156 -0.1871 0.9699 0.7691 -0.6391 4.0E-4 0.6198 0.746 0.2436 -0.0018 -0.0017 0.0035 -0.96 -0.904 1.863 -0.342 -0.322 0.665 -0.32 -0.301 0.622 42 H 1 0.2634 -0.117 0.9576 0.7462 -0.6044 -0.2792 0.6114 0.7881 -0.0719 -0.0016 -0.0015 0.0032 -0.88 -0.826 1.706 -0.314 -0.295 0.609 -0.293 -0.275 0.569 43 H 1 -0.0653 -0.1021 0.9926 0.9058 -0.4234 0.016 0.4186 0.9002 0.1201 -0.0015 -0.0013 0.0027 -0.785 -0.677 1.462 -0.28 -0.242 0.522 -0.262 -0.226 0.488 44 H 1 -0.0441 0.2273 0.9728 0.9556 -0.2744 0.1075 0.2914 0.9344 -0.2051 -0.0062 -0.0042 0.0103 -0.826 -0.558 1.384 -0.295 -0.199 0.494 -0.275 -0.186 0.462 45 C 13 0.1784 0.1038 0.9785 0.9779 -0.1291 -0.1646 0.1092 0.9862 -0.1245 -0.0028 -0.0019 0.0047 -1.515 -1.007 2.522 -0.54 -0.359 0.9 -0.505 -0.336 0.841 46 H 1 0.3409 0.338 0.8773 0.898 -0.3933 -0.1974 0.2783 0.8551 -0.4375 -0.003 -0.0024 0.0054 -1.624 -1.273 2.897 -0.58 -0.454 1.034 -0.542 -0.424 0.966 47 H 1 0 3-A -1046.4986687 2.028453 0. 2.000232 1.975E-9 3.835E-6 0.4222927 0.4460372 -1046.0526315 -1046.0516873 -1046.130438 1.6613339,-4.4316794,2.7703455,3.0961317,1.0488814,-1.6736223 C01 [X(C16H29N1O1Si1)] -0.4769648 1.1283079 0.6303216 0.8657349 0.0827946 0.2638989 0.0152474 0.6127678 0.045708 0.4607539 -0.085557 0.6037111 0.5079986 -0.1521666 -0.1499605 -0.421086 0.7769302 0.1039254 -0.1343589 0.1672726 0.7472978 -0.2423225 0.1377536 -0.1361559 0.2735482 -0.1186805 -0.0134044 -0.2045042 0.0813665 -0.0102363 -0.1728571 0.1686097 -0.0342305 0.3160353 -0.1856713 0.0038703 -0.085612 -0.0356422 -0.0428387 -0.1273856 -0.0186729 -0.1452315 0.0249616 0.0283054 -0.0407393 -0.103802 -0.0392623 -0.0194134 -0.0712141 -0.1316168 0.0203848 -0.061491 -0.051766 0.0444524 0.0768358 0.1473947 -0.0661669 -0.0257026 0.1058935 0.0523975 0.0878416 -0.0483507 -0.0982609 0.0131291 -0.1051455 -0.040083 -0.0699694 -0.090671 0.0451109 -0.1065544 0.0448112 0.0383137 0.0233209 0.0765351 0.0070235 0.0710144 0.0699651 0.0695092 0.0237883 0.0185079 -0.0819105 0.0071699 -0.0946734 -0.0431604 -0.0225485 -0.0643645 0.1069376 -0.0297302 0.0147711 0.0502423 0.1308824 0.0182876 0.0052291 -0.0042832 -0.0509101 -0.1318489 -0.0211662 0.0364797 -0.0540637 -0.0824467 -0.043827 0.0139122 -0.03403 -0.0567684 0.1695405 -0.0470152 -0.091149 0.111026 0.0512076 0.0322731 -0.0681704 -0.9565103 0.0690157 -0.172683 0.0637328 -0.8974981 -0.2794994 -0.1763272 -0.2830555 -1.026532 0.215356 -0.0532942 0.056827 -0.0264841 0.0655072 0.2451523 -0.029883 0.2517208 0.1979223 -1.2167725 -0.1806141 -0.2476383 0.2102639 -0.5349801 0.0229655 0.0894044 -0.0626552 -0.4844292 -0.7553799 0.0718483 -0.0281299 -0.4216071 -0.526448 -0.1493119 -0.5359757 -0.129037 -0.5720499 1.128352 -0.114158 0.1213745 -0.091209 0.3358885 -0.017627 0.308066 0.0315928 0.3021728 2.3344979 0.0038243 0.1889138 0.2308597 1.6948028 0.0681905 0.2231372 0.0270752 1.7240324 -0.3844601 0.0544414 -0.0921404 0.0478707 -0.3603911 0.0478124 -0.0164857 0.0314297 -0.2347032 -0.0024624 0.0073642 0.0604824 -0.0220869 0.031096 -0.0106611 0.1245303 -0.0578022 -0.1966107 -0.4167081 -0.0151372 0.0537268 -0.0695429 -0.3109314 -0.0364053 -0.005303 -0.0084915 -0.3488392 -0.0761583 0.0402093 -0.0746901 0.0884927 -0.0249653 0.0510758 -0.1820595 0.0764061 -0.0459496 -0.3553309 0.0670921 -0.0367936 0.0153814 -0.3749231 -0.0586582 -0.0621962 -0.0411888 -0.3034311 -0.1152039 -0.0817119 0.11302 -0.0180505 0.0115074 0.0202124 0.1289638 0.095819 -0.0760278 0.0634909 -0.0764432 0.0320159 0.0853532 0.0410443 0.0263294 -0.1013661 -0.0439897 0.1152774 -0.112546 0.0484939 -0.1211639 0.1039946 0.003278 0.1346006 -0.1663965 0.1175502 -0.0828981 -0.0052824 -0.0107051 0.0815926 0.0126321 0.0723664 -0.0617778 0.1592361 -0.0434638 -0.1168416 0.0605838 -0.0322745 0.0052162 -0.0801837 -0.1781591 -0.0574375 -0.0035479 -0.0460091 0.0823395 0.0531218 0.0468099 -0.0129136 -0.0725406 0.0657811 -0.0677063 -0.0443304 0.0889851 0.1207721 0.034238 0.0375913 0.0995365 -0.0063507 0.0440547 -0.0243794 0.1048917 -0.0989969 -0.1181807 -0.0184201 0.1354087 -0.1259424 0.1005476 -0.1182189 0.0934804 -0.1293241 0.1404864 -0.06189 -0.1485874 -0.1306145 0.0041672 -0.1015453 0.0180328 -0.0303814 0.0137963 -0.0193942 0.0932742 0.0871463 -0.025608 -0.0495938 0.0085504 0.0496298 -0.0724315 0.1547942 0.0615016 0.1163625 -0.1001565 0.0134942 -0.0957532 0.0840655 0.0408134 0.0455102 -0.1389336 0.0157333 0.0153595 -0.0421756 -0.0905954 0.097561 -0.0874879 0.0330746 0.0392851 0.1628541 0.1034599 -0.1925708 0.04814 0.0866595 0.0240804 0.0426007 -0.1469343 -0.1023032 0.0101441 -0.1227058 0.0529872 0.0838592 0.000728 0.0254624 -0.1030552 0.0461683 0.0446679 0.0340516 -0.126933 0.09264 0.0271596 0.0268538 0.1257599 -0.0036284 0.0268628 0.0677073 0.1549464 -0.004129 -0.2396317 -0.0977985 0.1180059 -0.0906976 0.0781269 0.0157535 0.0134402 -0.1410779 0.0602787 0.0158037 -0.0039822 -0.1299619 -0.0285015 -0.0986596 -0.0696553 -0.0391724 -0.0147754 -0.015795 0.0912742 0.138658 0.0885409 0.0269913 -0.0803766 0.0765594 -0.0336476 -0.0971655 0.0178791 0.0835567 0.0021331 0.0264426 -0.1051403 0.0639958 -0.0041094 0.1435675 -0.1121805 0.0973573 -0.0588968 -0.0895271 -0.0922742 0.0589615 -0.0799718 0.0490907 0.0285515 0.1293829 0.0756149 -0.0138871 -0.0047624 0.1060138 0.0508654 0.0322802 -0.1632318 -0.1842308 -0.0002433 -0.1524233 -0.021425 0.062145 -0.0000261 -0.0958737 0.0398078 0.0621312 0.0697425 0.0068141 -0.080915 0.0884949 -0.0015258 0.1548547 0.0411068 0.1478647 -0.1533572 -0.0610014 0.0687799 -0.1112473 -0.0159304 -0.0501171 -0.1227125 0.116087 -0.0539486 0.0218999 0.0842345 0.0693782 0.0946104 -0.0288794 -0.0594491 -0.0474078 -0.1364452 -0.0940711 0.0215046 -0.0690532 -0.1381756 -0.0582906 -0.0397696 325.9404655|-9.9136774|273.5791815|12.2981353|13.2845842|266.1589552 250.26279999999986 AuxInfo=1/0/N:25,29,33,37,41,45,3,4,2,1,19,21,23,14,17,15,16,13,18/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12,13)/CRV:14.3,15.3,16.3,17.2/rA:48CCCCHHHHHHHHOC3C3N2C3SiCHCHCHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s1;s2;s1;s1;s3;s3;s4;s4;s2;s1s2;s3s4;;s15;s14s15s16;s15;s18;s19;s18;s21;s18;s23;s19;s25;s25;s25;s19;s29;s29;s29;s21;s33;s33;s33;s21;s37;s37;s37;s23;s41;s41;s41;s23;s45;s45;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;