Gaussian 16 GINC-COMET-01-52 TSUIK Title Card Required ES64L-G16RevC.01 UwB97XD 6-311++G(d,p) FTS # opt=(calcfc,ts,noeigen) freq uwb97xd/6-311++g(d,p) scrf=(cpcm,solvent=dichloromethane) scf=xqc guess=(mix,always) g16 /opt/gaussian/16.C.01/g16/l1.exe "/scratch/tsuik/36148570/Gau-31128.inp" -scrdir="/scratch/tsuik/36148570/" 2.0263 0.000 0.000 0.000 0.000 0.000 0.000 271.563 22.955 281.426 8.184 5.718 237.355 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 C C C C C H H H H H H H H O O C O C N Si C H C H C C H H H C H H H C H H H C H H H C H H H C H H H C H 13 13 13 13 13 1 1 1 1 1 1 1 1 17 17 13 17 13 14 29 13 1 13 1 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 0.00643 -0.00020 0.00297 0.01233 0.00012 0.00056 0.00146 0.00064 0.00065 0.00021 0.00013 0.00011 0.00109 0.00070 0.00109 -0.00714 0.00657 -0.01501 0.08182 -0.06140 0.01671 -0.00016 0.00618 -0.00011 0.07859 -0.01018 0.00191 0.00348 0.01645 -0.00902 0.00254 0.00296 0.01566 0.00395 0.00110 0.00017 -0.00007 -0.00026 -0.00000 0.00002 0.00033 -0.00085 -0.00004 -0.00001 0.00003 0.00145 0.00033 0.00012 0.00007 0.25934 -0.02941 3.61210 -0.11398 1.67200 6.93327 0.06803 1.24817 3.25816 1.43702 1.45405 0.47578 0.28566 0.25059 2.43698 -0.21233 -0.33164 -4.01131 -1.99086 -8.43690 13.21815 27.28195 9.39377 -0.36169 3.47655 -0.23632 44.17249 -5.72137 4.27504 7.77278 36.75409 -5.07150 5.67774 6.60993 35.00699 2.22114 2.44841 0.37464 -0.15892 -0.14713 -0.00007 0.05111 0.72857 -0.47500 -0.08371 -0.02220 0.06014 0.81451 0.73761 0.26962 0.15150 145.77180 -65.72723 1.28889 -0.04067 0.59661 2.47396 0.02428 0.44538 1.16259 0.51276 0.51884 0.16977 0.10193 0.08942 0.86958 -0.07577 -0.11834 -1.43134 -0.71039 -3.01050 4.71657 9.73488 3.35193 -0.12906 1.24052 -0.08432 15.76184 -2.04153 1.52544 2.77352 13.11477 -1.80964 2.02596 2.35859 12.49136 0.79256 0.87365 0.13368 -0.05671 -0.05250 -0.00002 0.01824 0.25997 -0.16949 -0.02987 -0.00792 0.02146 0.29064 0.26320 0.09621 0.05406 52.01500 -23.45311 1.20487 -0.03802 0.55772 2.31269 0.02269 0.41634 1.08681 0.47934 0.48502 0.15870 0.09529 0.08359 0.81289 -0.07083 -0.11062 -1.33803 -0.66408 -2.81425 4.40910 9.10028 3.13342 -0.12065 1.15965 -0.07883 14.73436 -1.90844 1.42600 2.59272 12.25985 -1.69167 1.89389 2.20484 11.67707 0.74089 0.81670 0.12496 -0.05301 -0.04908 -0.00002 0.01705 0.24303 -0.15844 -0.02792 -0.00740 0.02006 0.27169 0.24604 0.08994 0.05053 48.62424 -21.92424 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 0.022667 0.007465 0.008728 0.041333 0.006252 0.001482 0.000465 -0.000537 0.004875 0.005161 0.003623 0.001726 0.002099 0.021756 0.008516 0.024607 -0.070201 0.048920 -0.257953 0.018076 0.009457 0.000804 -0.000282 -0.000665 0.605826 0.002297 -0.005140 -0.006885 0.002676 -0.005004 -0.006302 -0.006919 0.001569 0.011180 0.001870 0.004230 0.004343 0.000808 0.001139 -0.000548 0.000315 0.002787 0.001067 0.002378 0.003494 0.000802 -0.001131 -0.005006 -0.000716 -0.553421 0.023961 -0.010674 -0.000354 -0.003553 -0.017373 -0.004801 0.000543 0.000961 -0.001210 -0.001986 -0.004730 -0.002255 -0.004740 0.006170 -0.008432 -0.039767 -0.003536 -0.085527 0.020134 -0.179846 -0.011437 0.014489 0.003747 -0.011296 -0.001737 -0.284388 -0.015605 -0.002615 -0.007141 -0.006853 0.020739 0.012322 0.011996 0.006256 -0.004844 0.000440 -0.001414 -0.001807 0.002842 -0.000296 0.003987 0.002050 -0.003028 -0.001598 -0.002144 -0.002636 -0.006512 -0.002502 -0.007505 -0.002400 0.408202 -0.022487 -0.011993 -0.007111 -0.005175 -0.023960 -0.001450 -0.002025 -0.001425 0.001747 -0.002889 -0.000431 -0.001368 0.003014 -0.008270 -0.013323 0.031252 -0.021070 0.155728 -0.069054 0.437798 -0.006638 -0.023946 -0.004550 0.011578 0.002402 -0.321439 0.013307 0.007755 0.014025 0.004177 -0.015735 -0.006020 -0.005077 -0.007825 -0.006336 -0.002310 -0.002815 -0.002536 -0.003650 -0.000843 -0.003440 -0.002365 0.000240 0.000530 -0.000234 -0.000857 0.005709 0.003633 0.012512 0.003116 0.145219 -0.001474 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 -0.012012 -0.010322 -0.005431 -0.014749 -0.001244 -0.003810 -0.011243 -0.002609 -0.001720 -0.001356 -0.000941 0.001085 -0.011988 -0.005074 0.005930 0.011109 0.003547 0.041126 0.045967 0.013819 -0.034195 -0.006803 0.003401 0.005127 0.200976 -0.000573 -0.000933 0.001281 0.002038 0.020145 -0.000348 0.004115 0.007196 -0.005276 -0.002596 -0.003269 -0.001847 -0.004449 -0.003027 -0.005145 -0.003044 0.000809 0.000902 -0.000401 0.001480 -0.000172 0.000506 0.000300 -0.001241 -0.303005 0.079032 0.012205 -0.000122 -0.005570 0.001843 0.007449 -0.001598 0.012547 0.003473 -0.001583 -0.006869 0.003513 0.008173 -0.003431 0.000246 -0.032762 0.001468 -0.031113 -0.045883 -0.028428 -0.013428 0.005182 0.003388 -0.013424 -0.005766 0.088706 0.022785 0.007309 0.000863 0.007800 0.000032 0.000616 0.001772 0.000543 0.004371 0.001093 0.003070 -0.001125 -0.001587 -0.002432 -0.002539 -0.000348 -0.003721 -0.002425 -0.002878 -0.003289 -0.005434 -0.002791 -0.005380 -0.004220 0.273389 0.090889 -0.006244 0.001384 0.002963 -0.000166 -0.002083 0.001935 -0.015449 -0.003936 0.000573 0.001653 -0.000829 0.000191 0.007399 -0.001752 -0.002548 0.000906 0.030568 -0.017975 0.148607 0.004694 -0.004976 -0.006491 -0.003385 -0.005637 0.026865 -0.001375 -0.007974 0.004543 -0.000769 -0.000659 0.007013 -0.007366 -0.000925 -0.000084 -0.000741 0.000290 0.000238 0.003453 0.002320 0.004749 0.000963 -0.000149 -0.000656 0.000417 -0.000388 0.000622 -0.000723 0.000694 0.002357 -0.328742 0.084479 PT227506.800S 2020-09-29T23:25:33.000+02:00 -0.06 0.6051 0.7939 0.4262 0.7347 -0.5278 0.9026 -0.3067 0.302 -0.0177 -0.0132 0.0308 -2.372 -1.765 4.137 -0.846 -0.63 1.476 -0.791 -0.589 1.38 1 C 13 -0.4112 -0.6396 0.6495 0.3959 0.5165 0.7593 0.8211 -0.5694 -0.0409 -0.0084 -0.0062 0.0146 -1.127 -0.836 1.963 -0.402 -0.298 0.7 -0.376 -0.279 0.655 2 C 13 0.1572 -0.4358 0.8862 0.4508 0.8301 0.3283 0.8787 -0.3479 -0.3269 -0.0076 -0.0053 0.013 -1.023 -0.715 1.738 -0.365 -0.255 0.62 -0.341 -0.239 0.58 3 C 13 -0.045 -0.0748 0.9962 0.2277 0.9702 0.0831 0.9727 -0.2305 0.0266 -0.024 -0.0208 0.0449 -3.225 -2.798 6.022 -1.151 -0.998 2.149 -1.076 -0.933 2.009 4 C 13 -0.3722 0.5569 0.7425 0.3911 0.8196 -0.4187 0.8417 -0.1345 0.5229 -0.0067 -0.0043 0.0111 -0.905 -0.581 1.486 -0.323 -0.207 0.53 -0.302 -0.194 0.496 5 C 13 -0.3133 -0.6681 0.6749 0.6382 0.3782 0.6706 0.7032 -0.6408 -0.3079 -0.0032 -0.0025 0.0057 -1.707 -1.31 3.017 -0.609 -0.467 1.076 -0.569 -0.437 1.006 6 H 1 -0.2027 0.5815 0.7879 0.8125 0.549 -0.1961 -0.5466 0.6004 -0.5837 -0.0161 -0.0102 0.0262 -8.566 -5.421 13.987 -3.056 -1.934 4.991 -2.857 -1.808 4.666 7 H 1 0.1392 0.8527 0.5034 0.8547 0.1533 -0.496 0.5002 -0.4993 0.7075 -0.004 -0.003 0.007 -2.113 -1.612 3.724 -0.754 -0.575 1.329 -0.705 -0.538 1.242 8 H 1 0.1335 -0.2509 0.9588 0.2695 0.9402 0.2085 0.9537 -0.2305 -0.1931 -0.0033 -0.0024 0.0056 -1.739 -1.255 2.994 -0.62 -0.448 1.068 -0.58 -0.419 0.999 9 H 1 -0.3248 0.6899 -0.647 0.4734 0.7108 0.5203 0.8188 -0.1373 -0.5575 -0.0056 -0.0044 0.0101 -3.01 -2.36 5.37 -1.074 -0.842 1.916 -1.004 -0.787 1.791 10 H 1 -0.3911 0.3319 0.8584 0.2832 0.9309 -0.2309 0.8757 -0.1528 0.4581 -0.0033 -0.0023 0.0056 -1.755 -1.246 3.001 -0.626 -0.445 1.071 -0.585 -0.416 1.001 11 H 1 0.6755 -0.4381 -0.5931 0.2866 0.8971 -0.3362 0.6794 0.0571 0.7316 -0.0062 -0.0045 0.0106 -3.283 -2.382 5.666 -1.172 -0.85 2.022 -1.095 -0.795 1.89 12 H 1 -0.2209 -0.4953 0.8402 0.7679 0.4428 0.4629 -0.6013 0.7474 0.2825 -0.0117 -0.0069 0.0186 -6.258 -3.672 9.93 -2.233 -1.31 3.543 -2.088 -1.225 3.312 13 H 1 0.0415 0.3373 0.9405 0.1575 0.9273 -0.3396 0.9867 -0.1622 0.0147 -0.0139 -0.0087 0.0226 1.009 0.626 -1.635 0.36 0.223 -0.583 0.336 0.209 -0.545 14 O 17 -0.1384 0.99 -0.028 0.802 0.1287 0.5833 -0.581 -0.0583 0.8118 -0.0405 -0.0144 0.0549 2.932 1.039 -3.971 1.046 0.371 -1.417 0.978 0.347 -1.325 15 O 17 -0.0231 -0.0369 0.9991 -0.3291 0.9439 0.0272 0.944 0.3281 0.0339 -0.0211 -0.0074 0.0285 -2.836 -0.991 3.827 -1.012 -0.354 1.366 -0.946 -0.33 1.277 16 C 13 -0.3713 0.9148 -0.1593 0.9195 0.3861 0.0741 -0.1293 0.119 0.9844 -0.0923 -0.0712 0.1635 6.678 5.153 -11.831 2.383 1.839 -4.222 2.228 1.719 -3.947 17 O 17 0.313 0.0398 0.9489 -0.5112 0.8491 0.133 0.8004 0.5268 -0.2861 -0.0849 -0.0074 0.0924 -11.399 -0.999 12.398 -4.067 -0.356 4.424 -3.802 -0.333 4.135 18 C 13 0.8365 -0.5297 0.1405 0.5475 0.819 -0.1717 -0.0241 0.2206 0.9751 -0.2918 -0.1803 0.4721 -11.256 -6.953 18.208 -4.016 -2.481 6.497 -3.754 -2.319 6.074 19 N 14 -0.4214 0.7212 -0.5497 0.0739 0.6315 0.7718 0.9038 0.2847 -0.3194 -0.0231 -0.0041 0.0272 2.449 0.433 -2.883 0.874 0.155 -1.029 0.817 0.145 -0.962 20 Si 29 -0.1887 -0.04 0.9812 0.7108 0.6839 0.1646 -0.6777 0.7285 -0.1006 -0.0247 -0.0222 0.047 -3.32 -2.985 6.305 -1.185 -1.065 2.25 -1.107 -0.996 2.103 21 C 13 0.057 0.504 0.8618 0.8327 0.4522 -0.3196 -0.5508 0.7358 -0.3939 -0.0081 -0.0042 0.0123 -4.334 -2.237 6.57 -1.546 -0.798 2.344 -1.446 -0.746 2.192 22 H 1 -0.3188 0.9467 -0.0451 0.776 0.288 0.5611 -0.5442 -0.1439 0.8265 -0.0123 -0.0087 0.021 -1.648 -1.171 2.819 -0.588 -0.418 1.006 -0.55 -0.391 0.94 23 C 13 -0.5863 0.7999 0.1282 0.6026 0.3249 0.7289 -0.5414 -0.5046 0.6725 -0.0064 -0.0049 0.0113 -3.414 -2.602 6.016 -1.218 -0.928 2.147 -1.139 -0.868 2.007 24 H 1 0.0666 -0.6475 0.7592 -0.2204 0.7325 0.6441 0.9731 0.2103 0.0939 -0.3366 -0.3212 0.6578 -45.164 -43.108 88.272 -16.116 -15.382 31.498 -15.065 -14.379 29.444 25 C 13 -0.5386 0.7114 0.4515 0.5726 0.7021 -0.4232 0.618 -0.0306 0.7856 -0.016 -0.0152 0.0313 -2.153 -2.045 4.198 -0.768 -0.73 1.498 -0.718 -0.682 1.4 26 C 13 0.7117 -0.4787 -0.514 0.6177 0.775 0.1334 0.3345 -0.4125 0.8473 -0.0098 -0.0047 0.0145 -5.224 -2.524 7.748 -1.864 -0.901 2.765 -1.743 -0.842 2.585 27 H 1 -0.5165 0.8433 -0.1488 0.8548 0.4975 -0.1476 0.0504 0.2034 0.9778 -0.0087 -0.0063 0.015 -4.656 -3.355 8.011 -1.661 -1.197 2.859 -1.553 -1.119 2.672 28 H 1 -0.3861 0.8717 0.3018 0.6277 0.488 -0.6065 0.676 0.0447 0.7356 -0.008 -0.0033 0.0113 -4.28 -1.748 6.028 -1.527 -0.624 2.151 -1.428 -0.583 2.011 29 H 1 0.7295 -0.4069 -0.5498 0.487 -0.2554 0.8352 0.4803 0.877 -0.0118 -0.0163 -0.0155 0.0318 -2.183 -2.082 4.265 -0.779 -0.743 1.522 -0.728 -0.694 1.423 30 C 13 -0.2891 -0.3085 0.9062 0.9573 -0.087 0.2758 -0.0063 0.9472 0.3205 -0.0086 -0.0061 0.0147 -4.591 -3.251 7.842 -1.638 -1.16 2.798 -1.531 -1.084 2.616 31 H 1 0.6765 -0.3357 -0.6555 0.7216 0.1239 0.6812 0.1475 0.9338 -0.326 -0.0107 -0.0045 0.0152 -5.698 -2.422 8.119 -2.033 -0.864 2.897 -1.9 -0.808 2.708 32 H 1 -0.1638 0.1454 0.9757 0.7935 -0.5683 0.2178 0.5862 0.8099 -0.0223 -0.0081 -0.0034 0.0115 -4.297 -1.833 6.13 -1.533 -0.654 2.187 -1.433 -0.611 2.045 33 H 1 -0.3213 -0.5091 0.7985 0.1097 0.8175 0.5654 0.9406 -0.2692 0.2068 -0.008 -0.0056 0.0137 -1.079 -0.753 1.832 -0.385 -0.269 0.654 -0.36 -0.251 0.611 34 C 13 -0.2005 0.0673 0.9774 0.5917 0.8034 0.0661 0.7808 -0.5916 0.2009 -0.0026 -0.0015 0.0041 -1.379 -0.818 2.197 -0.492 -0.292 0.784 -0.46 -0.273 0.733 35 H 1 -0.4354 -0.4892 0.7557 0.1318 0.7958 0.5911 0.8905 -0.357 0.282 -0.0048 -0.0017 0.0065 -2.546 -0.929 3.474 -0.908 -0.331 1.24 -0.849 -0.31 1.159 36 H 1 0.1883 0.1269 0.9739 0.2368 0.9565 -0.1704 0.9531 -0.2627 -0.15 -0.0027 -0.0023 0.005 -1.453 -1.23 2.683 -0.518 -0.439 0.957 -0.485 -0.41 0.895 37 H 1 -0.0846 -0.4337 0.8971 0.8172 0.4849 0.3115 -0.5701 0.7594 0.3134 -0.0052 -0.0024 0.0076 -0.694 -0.327 1.021 -0.248 -0.117 0.364 -0.231 -0.109 0.341 38 C 13 0.2081 0.7678 -0.606 0.7049 0.3118 0.6371 0.6781 -0.5597 -0.4763 -0.0029 -0.0024 0.0053 -1.573 -1.279 2.852 -0.561 -0.457 1.018 -0.525 -0.427 0.951 39 H 1 0.0113 -0.4333 0.9012 0.8696 0.4492 0.205 -0.4937 0.7813 0.3819 -0.0058 -0.0038 0.0096 -3.071 -2.03 5.1 -1.096 -0.724 1.82 -1.024 -0.677 1.701 40 H 1 -0.2545 -0.3502 0.9014 0.7654 0.4968 0.4092 -0.5911 0.794 0.1416 -0.0026 -0.0018 0.0045 -1.409 -0.985 2.395 -0.503 -0.352 0.854 -0.47 -0.329 0.799 41 H 1 -0.2909 0.9174 -0.2717 0.5049 0.3884 0.7709 0.8127 0.0871 -0.5761 -0.0032 -0.0023 0.0055 -0.435 -0.305 0.74 -0.155 -0.109 0.264 -0.145 -0.102 0.247 42 C 13 -0.4153 0.8929 -0.1742 0.5415 0.3965 0.7413 0.731 0.2135 -0.6482 -0.0019 -0.0016 0.0035 -1.008 -0.85 1.858 -0.36 -0.303 0.663 -0.336 -0.283 0.62 43 H 1 -0.2449 0.8237 -0.5115 0.4904 0.5603 0.6675 0.8364 -0.0874 -0.5411 -0.0023 -0.002 0.0043 -1.218 -1.066 2.285 -0.435 -0.38 0.815 -0.406 -0.356 0.762 44 H 1 -0.3928 0.8149 -0.4262 0.2974 0.5511 0.7796 0.8702 0.1794 -0.4588 -0.0031 -0.0024 0.0055 -1.679 -1.273 2.952 -0.599 -0.454 1.053 -0.56 -0.425 0.985 45 H 1 -0.0209 0.998 -0.0599 0.8404 0.05 0.5396 -0.5415 0.0391 0.8398 -0.0065 -0.0027 0.0092 -0.878 -0.362 1.24 -0.313 -0.129 0.443 -0.293 -0.121 0.414 46 C 13 -0.4915 0.8628 -0.1183 0.7639 0.4923 0.4172 -0.4182 -0.1147 0.9011 -0.0027 -0.0023 0.005 -1.436 -1.243 2.679 -0.512 -0.443 0.956 -0.479 -0.415 0.894 47 H 1 -0.3522 0.9275 -0.1255 0.8958 0.3729 0.242 -0.2712 0.0272 0.9621 -0.0077 -0.0063 0.014 -4.115 -3.38 7.495 -1.468 -1.206 2.675 -1.373 -1.127 2.5 48 H 1 0.6519 -0.485 0.5829 0.5575 0.8276 0.0651 -0.514 0.2825 0.8099 -0.0036 -0.0031 0.0066 -1.902 -1.628 3.53 -0.679 -0.581 1.26 -0.634 -0.543 1.177 49 H 1 0.952 0.1927 -0.2377 0.079 0.5959 0.7992 -0.2957 0.7796 -0.5521 -0.683 -0.0729 0.7559 -91.657 -9.779 101.436 -32.705 -3.489 36.195 -30.573 -3.262 33.835 50 C 13 0 3-A -1235.0584652 2.02629 0. 2.000323 2.557E-9 1.16E-6 -0.137328,-15.4342478,15.5715757,12.8742852,1.5878196,-4.6440441 C01 [X(C17H29N1O3Si1)] 2.8889338 -3.267744 0.0692331 0.|0.|0.|0.|0.|0. 294.27229999999986 AuxInfo=1/0/N:34,38,42,46,26,30,3,5,2,1,21,23,18,50,16,25,4,19,17,14,15,20,51/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:13.3,14.3,15.3,18.2,19.1,23.2/rA:51CCCCCHHHHHHHHOOC3O1C3N2SiCHCHCCHHHCHHHCHHHCHHHCHHHCHHHC3H2/rB:;s2;s3;s1s4;s2;s1;s1;s3;s3;s5;s5;s2;s1s2;s4;s15;s16;s4;s16s18;;s20;s21;s20;s23;s20;s25;s26;s26;s26;s25;s30;s30;s30;s21;s34;s34;s34;s21;s38;s38;s38;s23;s42;s42;s42;s23;s46;s46;s46;s18s20;s25s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-01-52 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) 1/5=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=-58,116=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=1,10=4,11=1,30=1/3 99//99 Title Card Required Redundant internal coordinates found in file. (old form). 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