Cartesian coordinates and energies of the TS employing the model catalyst TS-1 B3LYP/6-31G(d,p) Energy = -2993.101851 B3LYP/6-31G(d,p) Free Energy = -2992.759802 M06-2X/6-31G(d,p) Derived free energy = -2992.061936 Number of Imaginary Frequencies = 1 (-140.15) B3LYP/6-31G(d,p) Geometry C -0.42812 5.15889 -1.48571 C -0.68235 5.81232 -0.20746 C -0.62942 3.87650 -1.82013 C -1.00283 5.29345 0.99148 O -1.15917 2.91005 -0.99121 O -1.16732 3.98605 1.36094 P -0.55113 2.69486 0.53636 O -1.28920 1.49594 1.09503 O 0.94868 2.71922 0.52577 S 1.92959 -0.73583 3.18418 C 1.82211 -0.08176 1.57494 C 0.15606 -0.51147 3.56230 C -0.61437 -1.29954 2.49017 N -0.16986 -0.83306 1.17375 C 2.81454 -0.41078 0.57769 C 3.53321 -1.62549 0.57925 C 4.51168 -1.86065 -0.37341 C 4.76800 -0.88060 -1.33980 C 4.05752 0.32144 -1.37495 C 3.07353 0.55287 -0.42299 Cl 6.00401 -1.17877 -2.54106 S -0.19422 -1.96972 -0.12628 O 0.22929 -1.20178 -1.29482 O 0.57858 -3.12252 0.34988 C -1.90848 -2.49367 -0.30047 C -2.16466 -3.80286 0.05825 C -3.46865 -4.32877 -0.06034 C -4.48626 -3.53179 -0.52913 C -4.25623 -2.18216 -0.90498 C -2.93321 -1.62475 -0.80340 C -5.31805 -1.36915 -1.38224 C -5.09755 -0.05918 -1.73799 C -3.79950 0.48892 -1.63503 C -2.74138 -0.27192 -1.18927 H -0.03384 5.79187 -2.27579 H -0.60670 6.89609 -0.21238 H -0.41337 3.49640 -2.81345 H -1.19214 5.94672 1.83724 H 1.36754 0.90476 1.47340 H -0.10647 0.54816 3.52236 H -0.03014 -0.90034 4.56539 H -1.68756 -1.11372 2.60937 H -0.41352 -2.36861 2.58863 H -0.64018 0.11638 0.95137 H 3.29678 -2.39114 1.30973 H 5.06508 -2.79221 -0.38613 H 4.27284 1.05781 -2.14033 H 2.49989 1.47714 -0.42099 H -1.35185 -4.42221 0.41856 H -3.65614 -5.36045 0.21878 H -5.49406 -3.92798 -0.62098 H -6.31062 -1.80492 -1.45665 H -5.91784 0.55610 -2.09492 H -3.62053 1.52601 -1.89833 H -1.76551 0.18573 -1.13028 Pre TS-1 B3LYP/6-31G(d,p) Energy = -2993.104178 B3LYP/6-31G(d,p) Free Energy = -2992.766144 M06-2X/6-31G(d,p) Derived free energy = -2992.062580 Number of Imaginary Frequencies = 0 B3LYP/6-31G(d,p) Geometry C 0.75004 4.84606 -1.49333 C 0.85880 5.59769 -0.24893 C 0.10930 3.68953 -1.71790 C 0.49865 5.26910 1.00504 O -0.61126 2.97803 -0.78478 O -0.06199 4.11423 1.47590 P 0.02881 2.65036 0.71155 O -0.97300 1.76770 1.40748 O 1.46640 2.22204 0.57783 S 1.78718 -1.36809 2.94855 C 2.08306 -0.53278 1.51382 C 0.16006 -0.68795 3.44962 C -0.96431 -1.29691 2.58600 N -0.77719 -0.89491 1.20981 C 3.06546 -0.91077 0.55569 C 3.74451 -2.15611 0.56968 C 4.69397 -2.44357 -0.39029 C 4.97115 -1.48791 -1.38312 C 4.30697 -0.25962 -1.43166 C 3.35018 0.02896 -0.46947 Cl 6.16865 -1.85976 -2.59237 S -0.97580 -1.94749 -0.06591 O -0.33676 -1.30046 -1.21436 O -0.51424 -3.25912 0.41278 C -2.74645 -2.08591 -0.38506 C -3.30414 -3.33176 -0.18942 C -4.68443 -3.53660 -0.41084 C -5.47649 -2.48796 -0.81275 C -4.93349 -1.19171 -1.02059 C -3.52829 -0.96509 -0.81742 C -5.75949 -0.11035 -1.42721 C -5.23378 1.14583 -1.62065 C -3.85232 1.36892 -1.42331 C -3.01808 0.34226 -1.04044 H 1.23884 5.28396 -2.35933 H 1.29321 6.58959 -0.33772 H 0.08125 3.22705 -2.69953 H 0.62261 5.98289 1.81349 H 1.57072 0.42147 1.33743 H 0.17321 0.39838 3.33285 H 0.04282 -0.94595 4.50525 H -1.91394 -0.92396 2.99390 H -0.95824 -2.38730 2.65230 H -0.93896 0.12596 1.04354 H 3.49913 -2.90112 1.31974 H 5.21272 -3.39482 -0.39751 H 4.53655 0.45145 -2.21640 H 2.81072 0.97460 -0.46877 H -2.66870 -4.14870 0.13176 H -5.10920 -4.52372 -0.25827 H -6.54048 -2.63538 -0.97855 H -6.81926 -0.29708 -1.57920 H -5.87635 1.96667 -1.92486 H -3.43092 2.35845 -1.56665 H -1.96499 0.55240 -0.92086 Post TS-1 B3LYP/6-31G(d,p) Energy = -2993.119624 B3LYP/6-31G(d,p) Free Energy = -2992.776912 M06-2X/6-31G(d,p) Derived free energy = -2992.093403 Number of Imaginary Frequencies = 0 B3LYP/6-31G(d,p) Geometry C -2.48491 4.83589 -1.22610 C -3.11193 5.11386 0.06099 C -2.02132 3.66153 -1.66850 C -3.11487 4.40252 1.20034 O -2.11671 2.47804 -0.94127 O -2.49576 3.20795 1.49127 P -1.42854 2.43540 0.53846 O -1.68833 0.95689 1.01550 O -0.04122 2.95190 0.57922 S 2.08489 -0.24369 3.13682 C 1.55275 0.14346 1.41382 C 0.37068 -0.72673 3.53316 C -0.06009 -1.55470 2.32894 N 0.37027 -0.81426 1.09654 C 2.73178 0.22918 0.46838 C 3.75914 -0.72352 0.44404 C 4.85564 -0.56307 -0.39919 C 4.92548 0.56370 -1.21700 C 3.92193 1.52975 -1.20322 C 2.82883 1.35808 -0.35658 Cl 6.31262 0.77314 -2.27936 S 0.60159 -1.91022 -0.26688 O 0.74920 -1.05872 -1.44650 O 1.63112 -2.89712 0.08263 C -0.97065 -2.80452 -0.33015 C -0.91766 -4.09746 0.15462 C -2.06731 -4.91460 0.14222 C -3.24836 -4.42143 -0.35835 C -3.33365 -3.10625 -0.88497 C -2.17073 -2.25701 -0.89395 C -4.55707 -2.61975 -1.41704 C -4.64325 -1.35304 -1.94350 C -3.49994 -0.52365 -1.96504 C -2.29446 -0.96091 -1.46238 H -2.39237 5.67330 -1.91138 H -3.66308 6.04746 0.12592 H -1.55812 3.52255 -2.63807 H -3.65799 4.74663 2.07246 H 1.08464 1.12750 1.43549 H -0.26145 0.15580 3.66617 H 0.35574 -1.32106 4.44881 H -1.14442 -1.68928 2.29662 H 0.42678 -2.53373 2.37036 H -0.91393 0.31762 0.89793 H 3.69906 -1.60043 1.07731 H 5.64830 -1.30210 -0.42090 H 3.99683 2.40363 -1.84026 H 2.04440 2.10872 -0.32949 H 0.02145 -4.48095 0.53502 H -2.00747 -5.92703 0.52783 H -4.14152 -5.04038 -0.36805 H -5.42439 -3.27397 -1.40065 H -5.58384 -0.98942 -2.34565 H -3.56630 0.47758 -2.37677 H -1.43110 -0.31392 -1.51524 TS-2 B3LYP/6-31G(d,p) Energy = -2993.098863 B3LYP/6-31G(d,p) Free Energy = -2992.757699 M06-2X/6-31G(d,p) Derived free energy = -2992.059798 Number of Imaginary Frequencies = 1 (-121.82) B3LYP/6-31G(d,p) Geometry C 3.68803 -4.84743 -0.28514 C 4.63126 -3.74137 -0.39258 C 2.34294 -4.84842 -0.25989 C 4.37629 -2.46011 -0.69163 O 1.46645 -3.79980 -0.30914 O 3.13190 -1.94601 -0.99064 P 1.85542 -2.22315 0.02286 O 0.69347 -1.43370 -0.56190 O 2.23179 -2.03770 1.45853 S -1.82483 -0.98064 2.98620 C -1.76847 -1.06522 1.26040 C -0.02805 -0.69291 3.16898 C 0.32150 0.56857 2.35227 N -0.24884 0.46313 1.00595 C -2.93063 -0.88792 0.42365 C -4.10855 -0.24840 0.86109 C -5.20530 -0.14992 0.01935 C -5.11901 -0.67603 -1.27519 C -3.95261 -1.28632 -1.74398 C -2.85896 -1.38452 -0.89598 Cl -6.50218 -0.54934 -2.33579 S -0.84542 1.90162 0.26490 O -1.25732 1.48724 -1.07408 O -1.80756 2.46627 1.21690 C 0.55766 3.02420 0.16896 C 0.43624 4.18944 0.89969 C 1.46324 5.15683 0.86625 C 2.59069 4.92983 0.11291 C 2.74805 3.73853 -0.64376 C 1.70752 2.74511 -0.64093 C 3.92445 3.51014 -1.40533 C 4.08340 2.34944 -2.12546 C 3.06275 1.37229 -2.12031 C 1.89855 1.56471 -1.40815 H 4.13123 -5.83698 -0.21613 H 5.67603 -3.98386 -0.21919 H 1.79961 -5.78691 -0.20998 H 5.16027 -1.71211 -0.75277 H -0.97297 -1.66888 0.83157 H 0.54748 -1.54502 2.79435 H 0.17902 -0.54617 4.23106 H 1.41296 0.63223 2.29454 H -0.08228 1.46071 2.83560 H 0.28102 -0.17286 0.32864 H -4.15200 0.18408 1.85498 H -6.11630 0.33748 0.34601 H -3.90646 -1.66590 -2.75780 H -1.92949 -1.82611 -1.24366 H -0.45719 4.35277 1.49076 H 1.35417 6.07203 1.43883 H 3.38906 5.66669 0.08680 H 4.69974 4.27144 -1.40127 H 4.99051 2.18087 -2.69782 H 3.19145 0.44717 -2.67177 H 1.14004 0.79418 -1.44550 Pre TS-2 B3LYP/6-31G(d,p) Energy = -2993.101621 B3LYP/6-31G(d,p) Free Energy = -2992.764744 M06-2X/6-31G(d,p) Derived free energy = -2992.061110 Number of Imaginary Frequencies = 0 B3LYP/6-31G(d,p) Geometry C -0.60383 5.91623 -0.38561 C -1.98056 5.50461 -0.13956 C 0.50776 5.18146 -0.56783 C -2.50671 4.27213 -0.18542 O 0.66165 3.82151 -0.55915 O -1.82700 3.11826 -0.50706 P -0.37304 2.76940 0.19771 O 0.01905 1.40704 -0.34938 O -0.39992 2.99983 1.67607 S 2.02156 -0.18964 2.95100 C 2.15306 0.09054 1.29995 C 0.30772 0.39353 3.25789 C -0.74083 -0.58544 2.67933 N -0.55854 -0.78069 1.25834 C 3.19474 -0.35997 0.44136 C 4.29763 -1.14605 0.85634 C 5.25842 -1.53422 -0.05654 C 5.11855 -1.14959 -1.40139 C 4.03348 -0.38778 -1.84253 C 3.07276 0.00648 -0.92313 Cl 6.33307 -1.64798 -2.54588 S -0.56217 -2.27543 0.52765 O 0.20804 -2.11997 -0.70952 O -0.15018 -3.24183 1.55544 C -2.27427 -2.64386 0.09772 C -2.81890 -3.76669 0.68358 C -4.15437 -4.13672 0.40816 C -4.91761 -3.36671 -0.43595 C -4.38758 -2.20067 -1.05084 C -3.02411 -1.81831 -0.80253 C -5.18826 -1.40079 -1.90881 C -4.67938 -0.26454 -2.49286 C -3.33812 0.11012 -2.25183 C -2.52502 -0.64881 -1.43883 H -0.43788 6.98873 -0.43645 H -2.67949 6.30011 0.10322 H 1.45589 5.66704 -0.77718 H -3.55958 4.08866 0.00376 H 1.37963 0.70659 0.82855 H 0.19273 1.39618 2.82141 H 0.21450 0.45590 4.34532 H -1.72041 -0.14293 2.90815 H -0.67742 -1.55964 3.16909 H -0.56618 0.03656 0.61890 H 4.38995 -1.45201 1.89383 H 6.10824 -2.13438 0.24630 H 3.94665 -0.11818 -2.88829 H 2.20656 0.58638 -1.23172 H -2.20924 -4.35830 1.35635 H -4.56864 -5.02629 0.87191 H -5.94879 -3.63848 -0.64589 H -6.21608 -1.70418 -2.08945 H -5.30349 0.34477 -3.13972 H -2.93638 1.01190 -2.70223 H -1.49798 -0.33616 -1.30345 Post TS-2 B3LYP/6-31G(d,p) Energy = -2993.119138 B3LYP/6-31G(d,p) Free Energy = -2992.777272 M06-2X/6-31G(d,p) Derived free energy = -2992.094153 Number of Imaginary Frequencies = 0 B3LYP/6-31G(d,p) Geometry C 4.44858 -4.26324 -0.21282 C 5.22575 -3.03831 -0.36105 C 3.12580 -4.43920 -0.05954 C 4.77141 -1.82352 -0.68897 O 2.12119 -3.50382 0.03391 O 3.43860 -1.55770 -0.98614 P 2.31865 -1.88964 0.14574 O 0.98599 -1.40149 -0.54503 O 2.61014 -1.38180 1.50543 S -1.93308 -0.96159 2.98488 C -1.60455 -0.86007 1.17702 C -0.17755 -0.54238 3.26428 C 0.11340 0.58342 2.27466 N -0.56935 0.26205 0.96836 C -2.86429 -0.86315 0.33980 C -4.01332 -0.14828 0.70022 C -5.16863 -0.22532 -0.07413 C -5.17166 -1.02402 -1.21628 C -4.04116 -1.74536 -1.59557 C -2.89454 -1.66163 -0.81028 Cl -6.62983 -1.12870 -2.19333 S -1.17118 1.72598 0.18181 O -1.52932 1.33959 -1.18263 O -2.15582 2.37517 1.05680 C 0.29654 2.78112 0.15875 C 0.26863 3.83676 1.04874 C 1.34666 4.74459 1.11481 C 2.43250 4.57472 0.28981 C 2.48467 3.51288 -0.65094 C 1.38868 2.58508 -0.74955 C 3.60525 3.36127 -1.50990 C 3.65330 2.34569 -2.43526 C 2.57051 1.44460 -2.54457 C 1.46345 1.56144 -1.73267 H 5.01718 -5.18853 -0.22058 H 6.29695 -3.12009 -0.20185 H 2.69953 -5.43289 0.01221 H 5.40236 -0.94749 -0.78050 H -1.04179 -1.75927 0.91817 H 0.46734 -1.40501 3.08162 H -0.03910 -0.20370 4.29284 H 1.18675 0.67309 2.09826 H -0.28342 1.52033 2.67275 H 0.51244 -0.67023 -0.03569 H -4.00238 0.48216 1.58171 H -6.05749 0.32867 0.20502 H -4.06032 -2.36234 -2.48655 H -2.00763 -2.21710 -1.10184 H -0.59486 3.96306 1.69117 H 1.30923 5.56814 1.82021 H 3.27216 5.26279 0.33908 H 4.42399 4.07010 -1.42161 H 4.51448 2.23914 -3.08784 H 2.60588 0.64709 -3.27940 H 0.63672 0.87767 -1.86040 TS-3 B3LYP/6-31G(d,p) Energy = -2993.093931 B3LYP/6-31G(d,p) Free Energy = -2992.753121 M06-2X/6-31G(d,p) Derived free energy = -2992.057062 Number of Imaginary Frequencies = 1 (-121.59) B3LYP/6-31G(d,p) Geometry C 2.58438 3.13868 -0.02750 C 1.75845 4.13675 -0.37461 C 0.54917 4.59634 0.29615 C -0.11522 4.07537 1.34403 O 0.15420 2.94801 2.06649 O 2.46891 2.32956 1.07840 P 1.02322 1.64895 1.51582 O 1.26670 0.74401 2.67533 O 0.35196 1.11607 0.25686 C 3.16329 -0.98731 0.55014 C 2.30823 -1.90110 -0.10647 C 2.52940 -2.20340 -1.46904 C 3.60782 -1.65609 -2.14513 C 4.46032 -0.78106 -1.46156 C 4.24091 -0.43348 -0.12535 H 2.93976 -0.66822 1.56431 C 1.20831 -2.53662 0.56998 H 1.84509 -2.86538 -1.98953 H 3.78951 -1.88856 -3.18771 Cl 5.81853 -0.08416 -2.31261 H 4.88885 0.28099 0.36785 S 1.23923 -2.77377 2.28173 N -0.62557 -1.26491 0.57003 H 0.59953 -3.23096 0.00175 S -1.56720 -1.89016 -0.72039 H -0.22766 -0.25958 0.39063 O -1.73020 -3.32362 -0.41786 O -0.86924 -1.47735 -1.93821 C -5.83541 -0.22295 -0.56353 C -3.20268 -1.13876 -0.63383 C -4.23485 -2.01182 -0.34854 C -5.56717 -1.54807 -0.31467 H -6.85858 0.14258 -0.53904 H -4.01081 -3.05612 -0.16722 H -6.36956 -2.24465 -0.09493 C -4.79670 0.69998 -0.85497 C -3.43006 0.25146 -0.90140 C -2.41541 1.20327 -1.18353 C -2.73740 2.52616 -1.39656 C -4.07963 2.96582 -1.36126 C -5.08750 2.06824 -1.09783 H -1.37397 0.91643 -1.21126 H -1.93761 3.23696 -1.57647 H -4.31148 4.01189 -1.53732 H -6.12435 2.39134 -1.06416 C -1.10137 -1.47664 1.94020 H -0.71120 -0.64594 2.53397 H -2.19670 -1.47485 1.98870 C -0.57239 -2.81241 2.50373 H -0.76361 -2.89951 3.57558 H -1.00302 -3.66599 1.97804 H 3.47085 2.90703 -0.60987 H 2.04185 4.68059 -1.27143 H -0.98650 4.58308 1.74650 H 0.11717 5.51498 -0.09161 Pre TS-3 B3LYP/6-31G(d,p) Energy = -2993.096296 B3LYP/6-31G(d,p) Free Energy = -2992.758027 M06-2X/6-31G(d,p) Derived free energy = -2992.058225 Number of Imaginary Frequencies = 0 B3LYP/6-31G(d,p) Geometry C 2.24120 2.99158 -0.95210 C 1.64097 4.18883 -1.01837 C 1.01055 4.94456 0.05623 C 0.71136 4.58277 1.31750 O 0.89589 3.38738 1.95060 O 2.40304 2.23735 0.18731 P 1.11749 1.92928 1.19551 O 1.60519 0.97203 2.23770 O -0.10541 1.62176 0.35716 C 3.49545 -0.91354 0.62576 C 2.61958 -1.93480 0.17597 C 2.85493 -2.55640 -1.07675 C 3.96811 -2.22332 -1.82651 C 4.83806 -1.23548 -1.34234 C 4.60056 -0.56819 -0.13532 H 3.23854 -0.33630 1.51142 C 1.47430 -2.33511 0.92134 H 2.15816 -3.30375 -1.44309 H 4.16485 -2.70060 -2.77909 Cl 6.23380 -0.80357 -2.29332 H 5.25777 0.23237 0.18210 S 1.28203 -2.04958 2.56344 N -0.91811 -0.88181 0.68567 H 0.70337 -2.92190 0.42769 S -1.65610 -1.75566 -0.51989 H -0.59905 0.10360 0.44357 O -1.57438 -3.17170 -0.09752 O -1.02973 -1.33963 -1.77582 C -6.15465 -0.84050 -0.58256 C -3.40520 -1.31844 -0.53739 C -4.29293 -2.34371 -0.28411 C -5.68453 -2.10259 -0.30933 H -7.22368 -0.64553 -0.60214 H -3.90772 -3.33462 -0.07476 H -6.37211 -2.91895 -0.11269 C -5.26701 0.23754 -0.84339 C -3.84656 0.01348 -0.83199 C -2.98620 1.11489 -1.09089 C -3.50677 2.36606 -1.33901 C -4.90270 2.58550 -1.35576 C -5.76302 1.54019 -1.11455 H -1.91134 0.99774 -1.09007 H -2.82561 3.19210 -1.51619 H -5.29197 3.57916 -1.55636 H -6.83879 1.69359 -1.12353 C -1.26905 -1.08324 2.07886 H -1.00501 -0.16007 2.59870 H -2.34410 -1.26152 2.22005 C -0.52443 -2.27760 2.72460 H -0.72527 -2.32992 3.79757 H -0.81227 -3.21594 2.24843 H 2.68890 2.52618 -1.82509 H 1.63770 4.65671 -1.99909 H 0.27216 5.30403 2.00015 H 0.74149 5.96929 -0.18522 Post TS-3 B3LYP/6-31G(d,p) Energy = -2993.127303 B3LYP/6-31G(d,p) Free Energy = -2992.786393 M06-2X/6-31G(d,p) Derived free energy = -2992.103943 Number of Imaginary Frequencies = 0 B3LYP/6-31G(d,p) Geometry C -3.17436 2.43364 -0.21093 C -3.21892 3.72892 -0.54823 C -2.69783 4.27809 -1.79288 C -1.62152 3.81526 -2.44214 O -0.78514 2.83541 -1.93558 O -2.73964 1.44056 -1.07194 P -1.23262 1.30232 -1.65441 O -1.19179 0.35892 -2.79078 O -0.27631 0.98904 -0.42491 C -2.02887 -2.06014 -0.48671 C -0.98186 -2.44525 0.36018 C -1.21722 -2.50839 1.73995 C -2.46358 -2.18330 2.27413 C -3.48233 -1.78659 1.41067 C -3.27716 -1.72157 0.03313 H -1.87448 -2.01650 -1.55916 C 0.40563 -2.78508 -0.14837 H -0.41588 -2.81441 2.40684 H -2.64263 -2.23943 3.34196 Cl -5.05736 -1.35989 2.07187 H -4.07907 -1.40882 -0.62511 S 0.38070 -3.93650 -1.61727 N 1.20077 -1.56406 -0.54072 H 0.94122 -3.28068 0.65969 S 2.74009 -1.48511 0.33436 H 0.12103 0.08472 -0.41374 O 3.80159 -2.07755 -0.49049 O 2.47117 -2.02774 1.67135 C 3.74521 2.98714 0.43554 C 3.05289 0.28497 0.43340 C 4.02424 0.75630 -0.42811 C 4.37156 2.12363 -0.43062 H 4.00468 4.04230 0.44109 H 4.52779 0.06217 -1.09048 H 5.13413 2.47984 -1.11521 C 2.75670 2.53121 1.34653 C 2.38514 1.14233 1.36888 C 1.40179 0.72665 2.30716 C 0.82047 1.63306 3.16529 C 1.18342 2.99836 3.14025 C 2.13297 3.43428 2.24767 H 1.11656 -0.31473 2.35652 H 0.07176 1.29037 3.87299 H 0.71362 3.69667 3.82600 H 2.42555 4.48012 2.21667 C 1.39876 -1.52070 -2.02325 H 0.49671 -1.08815 -2.46272 H 2.23816 -0.86044 -2.25287 C 1.61747 -2.94238 -2.53411 H 1.40078 -3.01762 -3.60221 H 2.62873 -3.29657 -2.33119 H -3.55890 2.03721 0.72213 H -3.69520 4.40569 0.15570 H -1.25796 4.23073 -3.37537 H -3.20461 5.13342 -2.23126 Cartesian coordinates and energies of the TS employing TRIP TS-4Re B3LYP/6-31G(d,p) Energy = -4777.531976 B3LYP/6-31G(d,p) Free Energy = -4776.387011 M06-2X/6-31G(d,p) Derived free energy = -4774.910350 M06-2X/6-31G(d,p) Derived free energy in solution = -4774.920965 Number of Imaginary Frequencies = 1 (-173.85) B3LYP/6-31G(d,p) Geometry C 2.96082 6.72310 -0.76986 C 4.21789 6.49581 -1.37668 C 4.67582 5.20847 -1.53026 C 3.90888 4.10046 -1.07922 C 2.65634 4.32740 -0.42288 C 2.20288 5.67118 -0.30515 C 4.35079 2.77100 -1.29245 C 3.58862 1.67743 -0.93896 C 2.34990 1.92101 -0.27407 C 1.90356 3.19509 0.05109 C 0.64408 3.37778 0.83083 C -0.54124 2.80677 0.38434 C -1.81736 3.13626 0.93203 C -1.84209 3.97505 2.02681 C -0.65619 4.45959 2.63478 C 0.61057 4.15715 2.03945 C -0.70209 5.23844 3.82238 C 0.45285 5.68114 4.42410 C 1.70762 5.35502 3.85845 C 1.78467 4.61795 2.69738 O -0.51673 1.96125 -0.70890 O 1.61249 0.82781 0.13892 C -3.09684 2.65439 0.31135 C 4.07584 0.28969 -1.23903 C 4.09197 -0.18516 -2.57223 C 4.62880 -1.45513 -2.82671 C 5.14400 -2.27014 -1.81764 C 5.10357 -1.78393 -0.50702 C 4.58731 -0.52119 -0.19689 C -3.93247 1.74494 1.00080 C -5.16014 1.38623 0.42604 C -5.59017 1.89066 -0.80185 C -4.74215 2.77893 -1.46856 C -3.50860 3.17257 -0.94251 C 4.65157 -0.04087 1.25284 C 3.58481 0.64399 -3.75443 C 5.78383 -3.61260 -2.15366 C -3.56108 1.14400 2.35687 C -6.95605 1.51700 -1.36516 C -2.67747 4.18475 -1.73130 P 0.16703 0.46336 -0.58951 O -0.55726 -0.40512 0.42318 O 0.33751 -0.05371 -1.98562 C -3.40573 5.53834 -1.84944 C -2.27549 3.64520 -3.11680 C -3.60413 -0.39386 2.34564 C -4.45195 1.70602 3.48266 C -6.88056 0.97696 -2.80457 C -7.93716 2.70250 -1.27678 C 6.11045 0.10463 1.72870 C 3.84370 -0.94542 2.19987 C 5.20551 -4.77994 -1.33423 C 7.31646 -3.54829 -2.00156 C 2.50515 -0.08389 -4.57620 C 4.75406 1.08767 -4.65646 H 2.58557 7.73781 -0.67396 H 4.80876 7.33488 -1.73179 H 5.62916 5.01473 -2.01505 H 1.23866 5.86600 0.14749 H 5.31104 2.61279 -1.77541 H -2.79964 4.26609 2.44898 H -1.67300 5.46785 4.25383 H 0.40543 6.27000 5.33535 H 2.61991 5.68617 4.34613 H 2.75351 4.37020 2.28029 H 4.65962 -1.81541 -3.85245 H 5.51223 -2.39130 0.29638 H -5.80954 0.69963 0.96433 H -5.05387 3.19305 -2.42338 H 4.20201 0.95386 1.29932 H 3.11720 1.54638 -3.35403 H 5.56845 -3.81522 -3.21139 H -2.52953 1.43103 2.57649 H -7.35709 0.71416 -0.73115 H -1.75327 4.37238 -1.18029 H -3.65346 5.94404 -0.86325 H -2.77390 6.26809 -2.36785 H -4.33910 5.44701 -2.41554 H -1.71995 2.70878 -3.02487 H -3.15268 3.46610 -3.74864 H -1.63871 4.37043 -3.63555 H -2.94991 -0.79867 1.57171 H -3.26758 -0.78994 3.31001 H -4.61679 -0.77618 2.17646 H -4.39655 2.79789 3.53791 H -5.50282 1.43697 3.32802 H -4.14516 1.30197 4.45390 H -6.20426 0.11960 -2.87742 H -7.87051 0.65861 -3.14859 H -6.52046 1.74158 -3.50097 H -8.03237 3.06052 -0.24715 H -7.59297 3.54210 -1.89060 H -8.93227 2.41251 -1.63210 H 6.67350 0.78127 1.07817 H 6.14290 0.50718 2.74715 H 6.63043 -0.85952 1.73577 H 3.88978 -0.56586 3.22630 H 2.79188 -0.97513 1.90382 H 4.23299 -1.96989 2.21180 H 4.12239 -4.86977 -1.46988 H 5.66030 -5.72822 -1.64021 H 5.39679 -4.65437 -0.26315 H 7.73905 -2.74687 -2.61482 H 7.60002 -3.35574 -0.96101 H 7.77940 -4.49341 -2.30664 H 2.18527 0.54964 -5.41128 H 1.62918 -0.29207 -3.95827 H 2.87768 -1.02124 -5.00556 H 5.50839 1.64814 -4.09500 H 5.25476 0.22610 -5.11250 H 4.38999 1.72843 -5.46694 C -3.20058 -4.40729 -1.94128 C -2.65934 -3.12471 -1.72280 C -3.51555 -2.06800 -1.35194 C -4.88279 -2.27656 -1.23153 C -5.39630 -3.55123 -1.48015 C -4.56649 -4.62119 -1.83163 H -2.54294 -5.23767 -2.17354 C -1.24733 -2.83170 -1.86118 H -3.10105 -1.08634 -1.14559 H -5.53821 -1.46522 -0.93973 Cl -7.11852 -3.82372 -1.33406 H -4.99084 -5.60397 -1.99973 S -0.18420 -3.80921 -2.82602 N -0.17470 -3.00158 -0.05751 H -0.95756 -1.78161 -1.82690 S -0.94288 -4.09715 1.05493 H -0.28444 -1.97900 0.24068 O -2.15616 -3.40624 1.48233 O -1.00531 -5.38122 0.35042 C 1.87233 -4.86745 4.59018 C 0.19195 -4.29406 2.44073 C 0.72423 -5.56026 2.58792 C 1.57501 -5.84990 3.67567 H 2.52484 -5.08254 5.43214 H 0.46947 -6.32909 1.86816 H 1.98359 -6.84932 3.78279 C 1.34205 -3.55621 4.46632 C 0.47136 -3.23542 3.36664 C -0.03083 -1.91024 3.26758 C 0.30947 -0.96069 4.20673 C 1.15436 -1.27829 5.29392 C 1.65982 -2.55108 5.41775 H -0.67613 -1.61921 2.45096 H -0.07493 0.04835 4.09849 H 1.40543 -0.51560 6.02461 H 2.31443 -2.81007 6.24536 C 1.17380 -3.37525 -0.52007 H 1.92840 -2.78362 0.00772 H 1.33897 -4.43376 -0.31062 C 1.30822 -3.11355 -2.03529 H 1.35002 -2.04163 -2.24029 H 2.18870 -3.60781 -2.44691 Pre TS-4Re B3LYP/6-31G(d,p) Energy = -4777.534806 B3LYP/6-31G(d,p) Free Energy = -4776.394197 M06-2X/6-31G(d,p) Derived free energy in solution = -4774.925533 Number of Imaginary Frequencies = 0 B3LYP/6-31G(d,p) Geometry C 2.32016 6.93858 -0.72434 C 3.58226 6.83847 -1.35471 C 4.15259 5.60135 -1.54179 C 3.49684 4.41965 -1.10272 C 2.23934 4.51870 -0.42470 C 1.66847 5.81316 -0.27087 C 4.05447 3.13995 -1.34653 C 3.39894 1.97509 -1.00671 C 2.15053 2.09112 -0.32505 C 1.59909 3.31412 0.03481 C 0.34620 3.36724 0.84363 C -0.79322 2.70301 0.40705 C -2.07660 2.89059 1.00223 C -2.14872 3.69488 2.12077 C -0.99756 4.27665 2.70935 C 0.27468 4.10848 2.07416 C -1.08309 5.01973 3.91756 C 0.04199 5.55335 4.50167 C 1.30573 5.35798 3.89691 C 1.41896 4.65909 2.71547 O -0.71733 1.89938 -0.71481 O 1.51916 0.92834 0.06925 C -3.32551 2.30174 0.41248 C 4.01174 0.64547 -1.33800 C 4.06596 0.20355 -2.68121 C 4.72847 -0.99859 -2.96819 C 5.33679 -1.77612 -1.98172 C 5.25527 -1.32600 -0.65969 C 4.61006 -0.13268 -0.31686 C -4.03944 1.29376 1.10256 C -5.25774 0.84595 0.57098 C -5.79137 1.35218 -0.61550 C -5.05718 2.33239 -1.28804 C -3.84022 2.81955 -0.80246 C 4.62814 0.31513 1.14453 C 3.46351 0.99923 -3.84098 C 6.11251 -3.03517 -2.35201 C -3.54968 0.68451 2.41690 C -7.15240 0.88581 -1.11926 C -3.13883 3.92537 -1.59135 P 0.08991 0.45687 -0.63626 O -0.54203 -0.48890 0.36000 O 0.28255 -0.00696 -2.05127 C -3.99714 5.20408 -1.65392 C -2.73307 3.45449 -3.00061 C -3.44991 -0.84991 2.35416 C -4.43452 1.12383 3.60070 C -7.13716 0.46989 -2.60083 C -8.23199 1.95635 -0.86434 C 6.06395 0.61465 1.61862 C 3.93456 -0.69875 2.07159 C 5.63665 -4.28267 -1.58658 C 7.62852 -2.82806 -2.16572 C 2.43590 0.18540 -4.64943 C 4.56786 1.55948 -4.75954 H 1.85651 7.91300 -0.60095 H 4.08864 7.73461 -1.70084 H 5.11169 5.50465 -2.04404 H 0.69862 5.91025 0.20095 H 5.01915 3.07870 -1.84264 H -3.11642 3.87942 2.57834 H -2.05891 5.14703 4.37913 H -0.03454 6.11328 5.42903 H 2.19664 5.75966 4.37090 H 2.39492 4.51151 2.26878 H 4.78779 -1.33009 -4.00241 H 5.73237 -1.90381 0.12765 H -5.81914 0.08887 1.11436 H -5.44922 2.74651 -2.21269 H 4.06812 1.25033 1.21798 H 2.92484 1.85069 -3.41910 H 5.93636 -3.21777 -3.42063 H -2.53966 1.05952 2.60045 H -7.42779 -0.00005 -0.53002 H -2.21895 4.18979 -1.06521 H -4.25354 5.55966 -0.65077 H -3.45365 6.00371 -2.16923 H -4.93349 5.03701 -2.19744 H -2.08090 2.57954 -2.94481 H -3.60909 3.19561 -3.60614 H -2.19265 4.25002 -3.52562 H -2.77800 -1.16847 1.55521 H -3.04996 -1.24090 3.29570 H -4.42791 -1.31978 2.20016 H -4.47623 2.21362 3.69489 H -5.46272 0.76375 3.48242 H -4.04645 0.71724 4.54113 H -6.37905 -0.29487 -2.79633 H -8.11154 0.06647 -2.89650 H -6.92327 1.32168 -3.25491 H -8.28194 2.22186 0.19596 H -8.01466 2.87100 -1.42678 H -9.21960 1.59698 -1.17456 H 6.54168 1.36833 0.98460 H 6.05657 0.99142 2.64734 H 6.69102 -0.28352 1.59861 H 3.93096 -0.33433 3.10446 H 2.89517 -0.85310 1.77121 H 4.44646 -1.66789 2.06838 H 4.57083 -4.47321 -1.75109 H 6.18920 -5.17023 -1.91317 H 5.79257 -4.17670 -0.50781 H 7.98209 -1.96778 -2.74186 H 7.87424 -2.64759 -1.11355 H 8.18620 -3.71243 -2.49351 H 2.04459 0.79432 -5.47229 H 1.59510 -0.10338 -4.01492 H 2.88187 -0.71232 -5.09359 H 5.27938 2.17896 -4.20413 H 5.13582 0.75447 -5.23946 H 4.12983 2.17577 -5.55225 C -3.02062 -4.38465 -2.56824 C -2.48476 -3.17391 -2.06361 C -3.34742 -2.24283 -1.43499 C -4.70554 -2.50140 -1.32989 C -5.20751 -3.69502 -1.85458 C -4.37410 -4.64206 -2.47330 H -2.36563 -5.12272 -3.02007 C -1.10394 -2.83619 -2.11011 H -2.93292 -1.33273 -1.01275 H -5.36112 -1.79208 -0.84041 Cl -6.91188 -4.03352 -1.72825 H -4.79586 -5.56460 -2.85422 S 0.11960 -3.74189 -2.82847 N 0.49135 -3.06611 0.17735 H -0.80233 -1.86552 -1.71923 S -0.23204 -4.23333 1.12313 H 0.19269 -2.08597 0.36457 O -1.57573 -3.73002 1.41727 O -0.04318 -5.51062 0.41995 C 2.16071 -4.72121 5.01640 C 0.70346 -4.34082 2.66370 C 1.28931 -5.56062 2.93003 C 2.02407 -5.75430 4.12092 H 2.72693 -4.86004 5.93365 H 1.17383 -6.36702 2.21557 H 2.47606 -6.72113 4.31832 C 1.57215 -3.45177 4.77107 C 0.81124 -3.23608 3.57037 C 0.23811 -1.95237 3.35698 C 0.41735 -0.94181 4.27669 C 1.16325 -1.15512 5.45814 C 1.72550 -2.38684 5.69827 H -0.34816 -1.74542 2.47211 H -0.01879 0.03284 4.08182 H 1.29024 -0.34619 6.17126 H 2.30082 -2.56662 6.60254 C 1.70369 -3.32949 -0.57237 H 2.55414 -2.75877 -0.17843 H 1.93367 -4.39412 -0.49418 C 1.56666 -2.92102 -2.05944 H 1.41843 -1.84158 -2.16437 H 2.44481 -3.22712 -2.63079 Post TS-4Re B3LYP/6-31G(d,p) Energy = -4777.547603 B3LYP/6-31G(d,p) Free Energy = -4776.401807 M06-2X/6-31G(d,p) Derived free energy in solution = -4774.947064 Number of Imaginary Frequencies = 0 B3LYP/6-31G(d,p) Geometry C 3.33448 6.54031 -0.85155 C 4.58437 6.24045 -1.44131 C 4.97957 4.93006 -1.57107 C 4.15342 3.86874 -1.11199 C 2.90757 4.16998 -0.47297 C 2.51991 5.53546 -0.37886 C 4.53189 2.51604 -1.30138 C 3.71418 1.46425 -0.94383 C 2.48700 1.78954 -0.29877 C 2.09403 3.08260 0.00709 C 0.83896 3.33712 0.77416 C -0.37555 2.82875 0.33653 C -1.63733 3.23504 0.86050 C -1.61784 4.09640 1.93841 C -0.41080 4.52186 2.54814 C 0.84118 4.13700 1.97052 C -0.42143 5.32451 3.72084 C 0.75268 5.70906 4.32488 C 1.99104 5.29951 3.77763 C 2.03519 4.53883 2.63030 O -0.39970 1.95374 -0.75104 O 1.66745 0.73525 0.11418 C -2.93774 2.81927 0.23552 C 4.12657 0.04693 -1.21562 C 4.10070 -0.46103 -2.53621 C 4.54705 -1.77068 -2.75820 C 5.01745 -2.58945 -1.73075 C 5.03281 -2.06291 -0.43578 C 4.60159 -0.76242 -0.15593 C -3.84178 1.98820 0.93889 C -5.08026 1.69180 0.35291 C -5.45604 2.18215 -0.89799 C -4.54416 2.99708 -1.57368 C -3.29716 3.32918 -1.03802 C 4.71768 -0.24433 1.27721 C 3.65422 0.37469 -3.73746 C 5.54466 -3.98746 -2.03097 C -3.53638 1.41201 2.32229 C -6.82775 1.86685 -1.48150 C -2.39949 4.27505 -1.83683 P 0.26995 0.48118 -0.68329 O -0.56182 -0.33405 0.38973 O 0.37839 -0.12222 -2.02975 C -3.03826 5.67224 -1.96595 C -2.03451 3.69993 -3.21816 C -3.73730 -0.11269 2.38585 C -4.37497 2.10590 3.41498 C -6.74503 1.24668 -2.88804 C -7.73320 3.11406 -1.48349 C 6.19245 -0.14790 1.71556 C 3.89654 -1.08469 2.27024 C 4.86690 -5.07726 -1.18171 C 7.07703 -4.04934 -1.87689 C 2.57513 -0.31797 -4.58960 C 4.86563 0.76607 -4.60851 H 3.01014 7.57386 -0.77519 H 5.21978 7.04335 -1.80261 H 5.92653 4.68186 -2.04279 H 1.56276 5.78586 0.06105 H 5.48815 2.30420 -1.77068 H -2.55954 4.45291 2.34438 H -1.38051 5.61798 4.13912 H 0.73261 6.31591 5.22508 H 2.91661 5.58450 4.26898 H 2.99151 4.22714 2.22777 H 4.53845 -2.16255 -3.77217 H 5.41084 -2.67296 0.38019 H -5.78016 1.06206 0.89637 H -4.81511 3.39956 -2.54562 H 4.31289 0.77079 1.30522 H 3.21056 1.29880 -3.35804 H 5.31225 -4.19855 -3.08315 H -2.48240 1.60751 2.54026 H -7.29541 1.12495 -0.82021 H -1.46412 4.40867 -1.28837 H -3.25749 6.10092 -0.98278 H -2.36212 6.35528 -2.49194 H -3.97683 5.63479 -2.52919 H -1.54876 2.72571 -3.12190 H -2.91985 3.57857 -3.85170 H -1.34677 4.37442 -3.74007 H -3.16391 -0.62776 1.61292 H -3.41439 -0.49732 3.35927 H -4.78806 -0.39457 2.26281 H -4.21095 3.18784 3.43083 H -5.44541 1.93784 3.25398 H -4.12101 1.71029 4.40470 H -6.12173 0.34752 -2.89433 H -7.74299 0.96999 -3.24420 H -6.32041 1.95051 -3.61187 H -7.83155 3.53392 -0.47768 H -7.32391 3.89595 -2.13269 H -8.73526 2.86546 -1.84988 H 6.76794 0.48643 1.03400 H 6.26687 0.27911 2.72182 H 6.67056 -1.13325 1.73590 H 3.97357 -0.66807 3.28002 H 2.83889 -1.09563 1.99409 H 4.24942 -2.12085 2.31425 H 3.77977 -5.06620 -1.31000 H 5.22996 -6.07013 -1.46801 H 5.07719 -4.94481 -0.11500 H 7.56789 -3.30624 -2.51255 H 7.37651 -3.85192 -0.84170 H 7.45648 -5.03946 -2.15264 H 2.28709 0.33330 -5.42227 H 1.68198 -0.51906 -3.99517 H 2.93411 -1.25760 -5.02379 H 5.62390 1.30485 -4.03137 H 5.34642 -0.12004 -5.03776 H 4.55028 1.40937 -5.43719 C -3.55660 -4.38004 -1.41953 C -2.93688 -3.12792 -1.31920 C -3.73463 -1.99005 -1.14624 C -5.12058 -2.09289 -1.05507 C -5.71231 -3.35019 -1.15557 C -4.94255 -4.49675 -1.34052 H -2.95288 -5.27156 -1.54312 C -1.44216 -2.94485 -1.45283 H -3.27398 -1.00943 -1.07305 H -5.72861 -1.20837 -0.90845 Cl -7.46329 -3.49143 -1.05205 H -5.41968 -5.46692 -1.41857 S -0.66436 -4.03571 -2.71386 N -0.57151 -3.03493 -0.18271 H -1.25221 -1.92606 -1.79690 S -1.23661 -4.06724 1.09677 H -0.55665 -1.33398 0.24739 O -2.37911 -3.33706 1.64639 O -1.40109 -5.43133 0.57939 C 2.06553 -4.56274 4.25909 C 0.08779 -4.13621 2.33176 C 0.74725 -5.34814 2.40200 C 1.75022 -5.56268 3.37068 H 2.83429 -4.71855 5.01121 H 0.47323 -6.13881 1.71348 H 2.25942 -6.52006 3.40900 C 1.39350 -3.31289 4.22976 C 0.36773 -3.07055 3.24924 C -0.29267 -1.81258 3.26909 C 0.05209 -0.84987 4.19222 C 1.06139 -1.08735 5.15207 C 1.71470 -2.29673 5.16882 H -1.08778 -1.61238 2.56733 H -0.46473 0.10455 4.18051 H 1.31483 -0.31675 5.87356 H 2.48903 -2.49839 5.90384 C 0.82130 -3.46514 -0.57456 H 1.54764 -2.79650 -0.10482 H 1.00303 -4.48156 -0.22054 C 0.94868 -3.43977 -2.10073 H 1.13672 -2.42956 -2.46661 H 1.74467 -4.10617 -2.43685 TS-4Si B3LYP/6-31G(d,p) Energy = -4777.530205 B3LYP/6-31G(d,p) Free Energy = -4776.384030 M06-2X/6-31G(d,p) Derived free energy = -4774.905504 M06-2X/6-31G(d,p) Derived free energy in solution = -4774.916014 Number of Imaginary Frequencies = 1 (-185.26) B3LYP/6-31G(d,p) Geometry C -3.47313 5.81989 2.50071 C -4.80550 5.35407 2.59470 C -5.17282 4.20513 1.93456 C -4.23373 3.48008 1.15230 C -2.89565 3.97017 1.01923 C -2.54631 5.15069 1.73265 C -4.58984 2.26804 0.51202 C -3.66921 1.49413 -0.16418 C -2.33403 1.98976 -0.27621 C -1.96158 3.24090 0.20220 C -0.62779 3.81730 -0.13187 C 0.53491 3.10756 0.13470 C 1.83782 3.67073 -0.01127 C 1.92369 4.96074 -0.49309 C 0.78406 5.69234 -0.90890 C -0.51503 5.11249 -0.75099 C 0.91132 6.97974 -1.49706 C -0.19277 7.66313 -1.94948 C -1.47427 7.07558 -1.83577 C -1.63194 5.83861 -1.25095 O 0.43289 1.82766 0.65513 O -1.43189 1.23446 -0.99525 C 3.08652 2.92889 0.36293 C -4.09915 0.19163 -0.77182 C -4.20926 0.05980 -2.17653 C -4.69559 -1.14148 -2.70843 C -5.08491 -2.21525 -1.90503 C -4.95972 -2.06534 -0.52098 C -4.48124 -0.88680 0.06557 C 3.39228 2.69819 1.72416 C 4.60559 2.08327 2.05163 C 5.53298 1.69582 1.08439 C 5.20611 1.92453 -0.25484 C 4.00584 2.53335 -0.64099 C -4.40194 -0.81881 1.59190 C -3.88268 1.20329 -3.13749 C -5.68989 -3.46968 -2.52543 C 2.47024 3.13897 2.86032 C 6.87140 1.09377 1.49445 C 3.75884 2.76957 -2.13299 P -0.05101 0.59077 -0.32480 O 0.87629 0.34241 -1.47620 O -0.38973 -0.55651 0.60769 C 3.73831 1.45803 -2.93901 C 4.78182 3.76292 -2.71864 C 3.14427 4.19456 3.75825 C 1.96761 1.94057 3.68662 C 8.03374 2.06225 1.20194 C 7.12784 -0.28035 0.85245 C -3.37335 -1.81474 2.15464 C -5.78354 -1.01319 2.24569 C -7.20568 -3.54351 -2.25378 C -4.99414 -4.76626 -2.07501 C -5.14053 1.66444 -3.90052 C -2.74293 0.84538 -4.10908 H -3.17600 6.71241 3.04364 H -5.52848 5.89620 3.19695 H -6.18713 3.82227 2.01275 H -1.52853 5.51737 1.67911 H -5.61806 1.92380 0.58406 H 2.90194 5.42385 -0.58690 H 1.90575 7.40705 -1.59651 H -0.08346 8.64272 -2.40530 H -2.34349 7.60281 -2.21812 H -2.62060 5.40196 -1.18113 H -4.80085 -1.23349 -3.78716 H -5.26363 -2.88113 0.12970 H 4.84628 1.91593 3.09886 H 5.91335 1.63738 -1.02896 H -4.05249 0.17777 1.86720 H -3.54233 2.05582 -2.54539 H -5.55669 -3.38615 -3.61238 H 1.59097 3.61485 2.41987 H 6.83466 0.94385 2.58159 H 2.76925 3.21738 -2.24469 H 2.92306 0.81839 -2.59404 H 3.57539 1.67261 -4.00150 H 4.68599 0.91333 -2.85711 H 4.55285 3.97329 -3.76919 H 4.77867 4.71331 -2.17480 H 5.80104 3.36310 -2.67510 H 3.46765 5.06195 3.17400 H 2.44724 4.54454 4.52793 H 4.02515 3.78985 4.26819 H 1.43644 1.23296 3.04483 H 2.79603 1.41587 4.17622 H 1.27905 2.28011 4.46905 H 8.12438 2.25562 0.12738 H 8.98574 1.64494 1.54874 H 7.88000 3.02424 1.70029 H 6.31862 -0.98072 1.08105 H 7.21310 -0.19805 -0.23729 H 8.06476 -0.71227 1.22057 H -2.37543 -1.58897 1.76956 H -3.33267 -1.74464 3.24695 H -3.63046 -2.85050 1.90194 H -5.71070 -0.88858 3.33159 H -6.51221 -0.28741 1.87002 H -6.18639 -2.01407 2.05523 H -7.71334 -2.64233 -2.61025 H -7.65054 -4.40908 -2.75717 H -7.40864 -3.63762 -1.18136 H -3.92447 -4.75284 -2.30977 H -5.09694 -4.92525 -0.99632 H -5.43421 -5.63397 -2.57794 H -4.90720 2.52855 -4.53202 H -5.93922 1.95394 -3.21019 H -5.53226 0.87487 -4.55115 H -1.82234 0.61791 -3.56560 H -3.00246 -0.01391 -4.73818 H -2.53588 1.68903 -4.77658 S 0.85331 -4.21242 0.67478 N 0.11794 -2.99013 -0.33928 S 0.17401 -3.27443 -3.20526 C -1.30628 -2.69924 -2.30913 H -1.31984 -1.60877 -2.27325 H -2.19787 -3.04506 -2.83260 C -1.20897 -3.30946 -0.90210 H -1.99112 -2.88566 -0.26681 H -1.32171 -4.39349 -0.96035 H 0.07603 -2.02698 0.13145 O 2.09831 -3.60436 1.13514 O 0.84870 -5.42689 -0.14609 C -1.91067 -5.23276 4.18228 C -1.80061 -6.05340 3.08474 C -0.95776 -5.68228 2.01697 C -0.25406 -4.49346 2.06587 H -2.55046 -5.51418 5.01440 H -2.34530 -6.99044 3.03523 H -0.83489 -6.33655 1.16237 C -0.34138 -3.59845 3.18374 C -1.19859 -4.00791 4.26524 C -1.32361 -3.17554 5.40900 C -0.64336 -1.98383 5.48994 C 0.18858 -1.57616 4.42327 C 0.34136 -2.35788 3.29941 H -1.97119 -3.50161 6.21822 H -0.74628 -1.35246 6.36707 H 0.71390 -0.62892 4.48246 H 0.98069 -2.01069 2.50052 C 1.27144 -2.61458 -2.01562 H 1.13141 -1.54880 -1.80921 C 5.30698 -3.88393 -1.89873 C 4.33565 -4.80102 -2.31119 C 3.00490 -4.40911 -2.32983 C 2.63925 -3.10309 -1.94885 C 3.63497 -2.20552 -1.51527 C 4.96949 -2.58974 -1.49759 Cl 6.98712 -4.37572 -1.87690 H 4.62425 -5.80482 -2.60015 H 2.23831 -5.12068 -2.61474 H 3.35348 -1.20366 -1.20714 H 5.73922 -1.90092 -1.17293 Pre TS-4Si B3LYP/6-31G(d,p) Energy = -4777.534400 B3LYP/6-31G(d,p) Free Energy = -4776.391457 M06-2X/6-31G(d,p) Derived free energy in solution = -4774.920017 Number of Imaginary Frequencies = 0 B3LYP/6-31G(d,p) Geometry C -3.81462 5.71119 2.44916 C -5.12481 5.18317 2.52191 C -5.42480 4.01424 1.86273 C -4.43839 3.33033 1.10212 C -3.12267 3.88286 0.99009 C -2.84297 5.08240 1.70257 C -4.72744 2.09995 0.46219 C -3.76134 1.36848 -0.19707 C -2.44906 1.92518 -0.28535 C -2.14032 3.19147 0.19692 C -0.81956 3.81498 -0.10389 C 0.36214 3.15024 0.19894 C 1.64378 3.77147 0.10402 C 1.69463 5.06491 -0.37325 C 0.54119 5.74859 -0.83056 C -0.73723 5.11426 -0.71864 C 0.63449 7.04170 -1.41246 C -0.48109 7.67980 -1.90158 C -1.74018 7.03916 -1.83251 C -1.86573 5.79500 -1.25514 O 0.30711 1.87475 0.72345 O -1.49071 1.21063 -0.97373 C 2.90479 3.07941 0.52791 C -4.11991 0.05204 -0.82121 C -4.20495 -0.06719 -2.22862 C -4.62400 -1.28379 -2.78279 C -4.97712 -2.38301 -1.99738 C -4.88128 -2.24353 -0.60959 C -4.46101 -1.05350 -0.00148 C 3.15136 2.82786 1.89793 C 4.37584 2.26487 2.27310 C 5.36915 1.94561 1.34744 C 5.09831 2.18669 -0.00217 C 3.89064 2.74804 -0.43524 C -4.40837 -1.00037 1.52679 C -3.92167 1.10306 -3.17082 C -5.50220 -3.66188 -2.63969 C 2.15512 3.19380 2.99762 C 6.71348 1.40293 1.81638 C 3.69615 2.98372 -1.93514 P -0.16076 0.57911 -0.19160 O 0.80755 0.25630 -1.29737 O -0.55792 -0.48685 0.79806 C 3.67189 1.66310 -2.72643 C 4.74925 3.95489 -2.50231 C 2.72752 4.27411 3.93644 C 1.69097 1.95598 3.78855 C 7.84037 2.43121 1.59908 C 7.07162 0.05426 1.16876 C -3.43181 -2.03748 2.10908 C -5.81284 -1.15186 2.14329 C -6.99838 -3.86680 -2.33198 C -4.68958 -4.90797 -2.24474 C -5.19091 1.51665 -3.94198 C -2.75622 0.81099 -4.13367 H -3.57015 6.61975 2.99176 H -5.88371 5.69354 3.10752 H -6.42099 3.58386 1.92514 H -1.84303 5.49690 1.66568 H -5.73991 1.70965 0.51820 H 2.65522 5.56983 -0.42860 H 1.61286 7.51096 -1.47649 H -0.39726 8.66458 -2.35164 H -2.61718 7.53108 -2.24315 H -2.83690 5.31688 -1.21881 H -4.70853 -1.36736 -3.86414 H -5.15719 -3.08038 0.02667 H 4.57058 2.08485 3.32763 H 5.85545 1.94911 -0.74542 H -4.02927 -0.01833 1.81638 H -3.62627 1.96207 -2.56434 H -5.40584 -3.53771 -3.72670 H 1.26841 3.62328 2.52617 H 6.62871 1.23167 2.89748 H 2.71874 3.44804 -2.07963 H 2.84155 1.03760 -2.38822 H 3.53496 1.86505 -3.79524 H 4.61043 1.10702 -2.61504 H 4.54837 4.16123 -3.55941 H 4.74624 4.90891 -1.96489 H 5.76171 3.54187 -2.43346 H 3.02218 5.16859 3.37823 H 1.97952 4.56935 4.68066 H 3.60924 3.91388 4.47756 H 1.23002 1.22376 3.12086 H 2.52661 1.47594 4.31037 H 0.95123 2.24591 4.54353 H 7.97994 2.64337 0.53329 H 8.79179 2.05718 1.99370 H 7.61162 3.37746 2.09855 H 6.28586 -0.68770 1.34321 H 7.21295 0.16190 0.08682 H 8.00701 -0.33922 1.58121 H -2.41798 -1.84580 1.75137 H -3.41611 -1.97171 3.20234 H -3.71838 -3.06268 1.84727 H -5.76346 -1.04992 3.23284 H -6.50489 -0.39296 1.76373 H -6.24669 -2.13350 1.92209 H -7.58782 -3.00112 -2.64853 H -7.38478 -4.75188 -2.84949 H -7.16406 -4.00764 -1.25837 H -3.63304 -4.79868 -2.51140 H -4.74325 -5.09770 -1.16749 H -5.07314 -5.79767 -2.75578 H -4.99142 2.39891 -4.56001 H -6.00890 1.76029 -3.25668 H -5.53954 0.71837 -4.60636 H -1.83570 0.61259 -3.57892 H -2.97110 -0.04770 -4.78047 H -2.57600 1.67406 -4.78391 S 0.86775 -4.19233 0.56108 N -0.03306 -2.98310 -0.15467 S 0.50983 -3.15287 -3.23908 C -0.99578 -2.55450 -2.38753 H -0.90180 -1.47471 -2.26066 H -1.83898 -2.76718 -3.04762 C -1.15714 -3.27096 -1.02575 H -2.09215 -2.90291 -0.58909 H -1.24036 -4.34899 -1.17794 H -0.09486 -2.06527 0.34605 O 2.10174 -3.54899 1.02109 O 0.91503 -5.29282 -0.41406 C -1.44445 -5.93052 4.13126 C -1.22125 -6.66508 2.99174 C -0.51059 -6.09228 1.91376 C -0.03740 -4.79952 2.00001 H -1.99139 -6.36241 4.96525 H -1.58394 -7.68486 2.91079 H -0.31996 -6.66368 1.01313 C -0.23882 -3.99616 3.17004 C -0.96983 -4.59720 4.25274 C -1.20653 -3.84530 5.43401 C -0.75084 -2.55310 5.55108 C -0.03497 -1.96067 4.48631 C 0.22054 -2.66011 3.32757 H -1.75792 -4.31424 6.24457 H -0.93973 -1.98594 6.45758 H 0.31724 -0.93799 4.57549 H 0.77663 -2.17686 2.53640 C 1.68846 -2.38669 -2.31028 H 1.37393 -1.48628 -1.76395 C 5.77716 -3.34833 -2.15271 C 4.92306 -4.21281 -2.85577 C 3.57450 -3.91987 -2.91539 C 3.06358 -2.75574 -2.28964 C 3.94579 -1.91468 -1.56889 C 5.29986 -2.20588 -1.50474 Cl 7.47679 -3.72512 -2.07527 H 5.32348 -5.10282 -3.32649 H 2.90115 -4.60097 -3.42521 H 3.55012 -1.03682 -1.06885 H 5.97818 -1.56735 -0.95323 Post TS-4Si B3LYP/6-31G(d,p) Energy = -4777.537241 B3LYP/6-31G(d,p) Free Energy = -4776.391941 M06-2X/6-31G(d,p) Derived free energy in solution = -4774.934477 Number of Imaginary Frequencies = 0 B3LYP/6-31G(d,p) Geometry C -2.62196 6.13517 2.54240 C -4.00848 5.86788 2.62804 C -4.53766 4.79393 1.95183 C -3.71143 3.94992 1.16145 C -2.31615 4.24085 1.03698 C -1.80019 5.34834 1.76631 C -4.23764 2.81137 0.50451 C -3.43813 1.91690 -0.17786 C -2.04512 2.21641 -0.28263 C -1.49676 3.39559 0.20856 C -0.09919 3.78911 -0.12878 C 0.95990 2.92802 0.12029 C 2.32569 3.31140 -0.03184 C 2.57764 4.58501 -0.49941 C 1.54397 5.46803 -0.89639 C 0.18047 5.06587 -0.73371 C 1.83892 6.73431 -1.47015 C 0.83302 7.56485 -1.90464 C -0.51481 7.15249 -1.78752 C -0.83288 5.94045 -1.21600 O 0.68068 1.65830 0.61749 O -1.26499 1.34603 -1.01717 C 3.47286 2.41252 0.32323 C -4.05513 0.69471 -0.79048 C -4.14595 0.56225 -2.19768 C -4.80741 -0.55035 -2.73096 C -5.39354 -1.53361 -1.93011 C -5.28402 -1.38704 -0.54546 C -4.63240 -0.29551 0.04366 C 3.76581 2.14793 1.68064 C 4.89308 1.38148 1.99444 C 5.75139 0.87864 1.01652 C 5.44211 1.15158 -0.31896 C 4.32451 1.90857 -0.69205 C -4.57489 -0.23144 1.57143 C -3.60971 1.61997 -3.16256 C -6.18968 -2.66716 -2.56787 C 2.92950 2.71578 2.82647 C 7.00783 0.11380 1.41470 C 4.10356 2.19817 -2.17901 P 0.05886 0.54786 -0.42567 O 0.93860 0.24405 -1.59255 O -0.39374 -0.61489 0.46574 C 3.96403 0.91914 -3.02351 C 5.22054 3.10368 -2.73643 C 3.75463 3.67085 3.71065 C 2.27900 1.60064 3.66458 C 8.27719 0.93988 1.12898 C 7.09906 -1.27449 0.75918 C -3.71504 -1.36613 2.15384 C -5.97992 -0.21611 2.20288 C -7.69704 -2.33967 -2.56117 C -5.93571 -4.04308 -1.93001 C -4.75748 2.28468 -3.94892 C -2.53782 1.05547 -4.11323 H -2.19968 6.96763 3.09758 H -4.64650 6.50223 3.23613 H -5.59737 4.56274 2.02268 H -0.73990 5.56434 1.71780 H -5.30537 2.62048 0.56916 H 3.60808 4.91449 -0.59635 H 2.88084 7.02562 -1.57360 H 1.06923 8.52675 -2.34982 H -1.30800 7.79580 -2.15710 H -1.87048 5.63886 -1.14431 H -4.89049 -0.64226 -3.81153 H -5.73276 -2.13326 0.10415 H 5.12408 1.18660 3.03913 H 6.10114 0.78214 -1.10035 H -4.08666 0.70275 1.85356 H -3.13329 2.40697 -2.57409 H -5.87379 -2.72806 -3.61811 H 2.11769 3.30696 2.39565 H 6.95479 -0.04067 2.50061 H 3.16073 2.73984 -2.28065 H 3.08829 0.34946 -2.70784 H 3.83229 1.18203 -4.07927 H 4.85244 0.28120 -2.95523 H 5.01919 3.35993 -3.78240 H 5.30716 4.03678 -2.17008 H 6.19550 2.60511 -2.69832 H 4.18666 4.48344 3.11809 H 3.12292 4.11577 4.48769 H 4.57800 3.14960 4.21057 H 1.64784 0.97368 3.02959 H 3.03252 0.96487 4.14274 H 1.65527 2.03292 4.45596 H 8.39119 1.12701 0.05553 H 9.17229 0.40964 1.47293 H 8.23956 1.91032 1.63343 H 6.20814 -1.87373 0.96893 H 7.20778 -1.19609 -0.32839 H 7.97149 -1.82147 1.13264 H -2.68919 -1.29614 1.78145 H -3.67659 -1.29645 3.24612 H -4.11911 -2.35343 1.90018 H -5.90740 -0.09729 3.28950 H -6.58578 0.60796 1.81241 H -6.52522 -1.14625 2.00901 H -7.89555 -1.38650 -3.06003 H -8.26938 -3.12061 -3.07417 H -8.07313 -2.26320 -1.53496 H -4.87187 -4.30268 -1.93250 H -6.28482 -4.08008 -0.89262 H -6.47147 -4.82324 -2.48065 H -4.36831 3.08657 -4.58561 H -5.50251 2.71829 -3.27411 H -5.27225 1.56718 -4.59721 H -1.68445 0.66306 -3.55448 H -2.93924 0.25716 -4.74783 H -2.16717 1.84504 -4.77586 S 0.46905 -4.21451 0.80696 N -0.19377 -2.98832 -0.40492 S -0.42152 -3.54199 -3.06981 C -1.87064 -2.87082 -2.19094 H -1.93726 -1.78737 -2.31035 H -2.78355 -3.32349 -2.57901 C -1.63897 -3.27204 -0.73804 H -2.26445 -2.70670 -0.04637 H -1.81787 -4.34202 -0.62225 H -0.17967 -1.92851 0.04701 O 1.71209 -3.62598 1.28532 O 0.42394 -5.49119 0.09666 C -2.53736 -4.79592 4.20381 C -2.46418 -5.66508 3.14075 C -1.55191 -5.41290 2.09776 C -0.74987 -4.28486 2.12857 H -3.22687 -4.98860 5.02124 H -3.08729 -6.55219 3.10308 H -1.45111 -6.11667 1.28064 C -0.79354 -3.34224 3.21009 C -1.72018 -3.63863 4.27269 C -1.80749 -2.76356 5.38755 C -1.02482 -1.63639 5.45919 C -0.12692 -1.33829 4.41021 C -0.00786 -2.16359 3.31330 H -2.50793 -3.00595 6.18180 H -1.09685 -0.97172 6.31439 H 0.47891 -0.44060 4.46186 H 0.68139 -1.89671 2.52547 C 0.64989 -2.87247 -1.74992 H 0.69998 -1.78600 -1.86768 C 4.70212 -4.26829 -1.92683 C 3.67632 -5.17009 -2.20616 C 2.35483 -4.73915 -2.12579 C 2.05545 -3.41731 -1.76957 C 3.10393 -2.52780 -1.49893 C 4.42926 -2.94848 -1.57285 Cl 6.37276 -4.80713 -2.03245 H 3.90887 -6.19203 -2.48267 H 1.55348 -5.43880 -2.33246 H 2.87962 -1.49831 -1.23862 H 5.23663 -2.25801 -1.36373 TS-5Re B3LYP/6-31G(d,p) Energy = -4777.523919 B3LYP/6-31G(d,p) Free Energy = -4776.378766 M06-2X/6-31G(d,p) Derived free energy = -4774.902767 M06-2X/6-31G(d,p) Derived free energy in solution = -4774.914582 Number of Imaginary Frequencies = 1 (-118.14) B3LYP/6-31G(d,p) Geometry C 0.93130 6.14454 2.38532 C -0.35286 6.42957 2.90594 C -1.43488 5.68619 2.49570 C -1.28418 4.63589 1.55046 C 0.00746 4.36518 0.99638 C 1.10668 5.14399 1.45507 C -2.38836 3.84839 1.14075 C -2.25263 2.76709 0.29366 C -0.94777 2.48082 -0.21103 C 0.14317 3.30706 0.03289 C 1.42270 3.09256 -0.70191 C 2.05745 1.85908 -0.64352 C 3.34942 1.63274 -1.20876 C 3.93880 2.67513 -1.89465 C 3.28980 3.91941 -2.09206 C 2.00555 4.13762 -1.49950 C 3.88596 4.94602 -2.87273 C 3.23385 6.13677 -3.09159 C 1.94815 6.34291 -2.53910 C 1.35152 5.37344 -1.76400 O 1.44279 0.83578 0.05579 O -0.80367 1.40402 -1.06165 C 4.11090 0.34843 -1.03318 C -3.47458 1.99342 -0.10839 C -4.01031 2.15174 -1.41114 C -5.23065 1.54224 -1.72199 C -5.94447 0.78116 -0.79083 C -5.38197 0.61616 0.47441 C -4.16389 1.20370 0.84111 C 4.84370 0.13673 0.16097 C 5.65087 -1.00049 0.27305 C 5.75792 -1.93984 -0.75837 C 5.01679 -1.71468 -1.92035 C 4.19896 -0.58755 -2.08952 C -3.64467 0.97253 2.26070 C -3.33142 3.00698 -2.48152 C -7.31135 0.19128 -1.11656 C 4.85170 1.17386 1.28606 C 6.71000 -3.12784 -0.66673 C 3.50400 -0.37215 -3.43525 P 0.11767 0.08723 -0.64487 O 0.48547 -0.62487 -1.90205 O -0.52715 -0.66206 0.50899 C 2.75971 -1.61686 -3.94857 C 4.51664 0.11912 -4.49068 C 6.09175 2.08394 1.16856 C 4.76535 0.56558 2.69608 C 6.52722 -3.95960 0.61460 C 8.17471 -2.66890 -0.81223 C -3.43980 -0.52265 2.56241 C -4.56391 1.62648 3.31119 C -7.29331 -0.71426 -2.36027 C -8.37240 1.30007 -1.26068 C -4.20390 4.21387 -2.87833 C -2.93534 2.17432 -3.71491 H 1.78868 6.71849 2.72496 H -0.47839 7.22604 3.63345 H -2.42553 5.88338 2.89719 H 2.09792 4.93485 1.07077 H -3.37540 4.09985 1.51847 H 4.93115 2.53562 -2.31413 H 4.86635 4.76460 -3.30567 H 3.69531 6.91228 -3.69570 H 1.42284 7.27367 -2.73257 H 0.36224 5.54580 -1.35804 H -5.64563 1.68876 -2.71578 H -5.91692 0.01751 1.20744 H 6.23175 -1.14299 1.17946 H 5.10395 -2.42610 -2.73772 H -2.66435 1.44881 2.34065 H -2.40782 3.41059 -2.06072 H -7.60209 -0.43258 -0.26106 H 3.97076 1.80925 1.16085 H 6.48665 -3.78292 -1.51956 H 2.74885 0.40559 -3.30011 H 1.97350 -1.90559 -3.24995 H 2.27911 -1.38644 -4.90552 H 3.43282 -2.46466 -4.12172 H 5.29278 -0.63334 -4.67272 H 4.01129 0.31643 -5.44241 H 5.01568 1.04088 -4.17769 H 6.12339 2.58706 0.19793 H 6.08345 2.85277 1.94928 H 7.01449 1.50272 1.27631 H 3.88872 -0.07972 2.80262 H 5.65163 -0.02597 2.94914 H 4.68849 1.36375 3.44224 H 7.19484 -4.82797 0.60816 H 5.50059 -4.32663 0.71454 H 6.75869 -3.37545 1.51149 H 8.46333 -2.01303 0.01645 H 8.32265 -2.11330 -1.74306 H 8.85522 -3.52770 -0.81404 H -2.70068 -0.95585 1.88662 H -3.07613 -0.65439 3.58755 H -4.37042 -1.09249 2.47125 H -4.68379 2.69990 3.13167 H -4.14913 1.49607 4.31695 H -5.56330 1.17734 3.30347 H -7.03055 -0.14961 -3.26192 H -8.28121 -1.15749 -2.52767 H -6.56938 -1.52667 -2.25007 H -8.14096 1.95730 -2.10611 H -8.42000 1.92083 -0.36071 H -9.36530 0.86955 -1.43282 H -3.67464 4.84717 -3.59888 H -4.45306 4.82700 -2.00631 H -5.14438 3.89842 -3.34313 H -2.26495 1.35798 -3.43402 H -3.81481 1.74813 -4.21161 H -2.41597 2.80228 -4.44736 C -0.11606 -2.66262 4.44616 C 0.62223 -2.12078 3.37054 C 0.78226 -0.71978 3.27660 C 0.26747 0.10819 4.26335 C -0.42344 -0.45880 5.33908 C -0.62913 -1.83958 5.43633 H -0.27636 -3.73472 4.49960 C 1.19937 -3.02909 2.41374 H 1.26266 -0.28546 2.40755 H 0.37818 1.18387 4.19415 Cl -1.06717 0.58396 6.58422 H -1.18620 -2.24966 6.27031 S 2.62001 -2.62520 1.52575 N -0.04046 -3.24967 0.58040 H 0.99757 -4.08692 2.55045 S -1.20509 -4.45160 0.94424 H -0.40323 -2.24196 0.53580 O -2.20418 -3.77834 1.77390 O -0.43155 -5.58159 1.48835 C -2.94515 -6.03763 -2.98439 C -1.90945 -4.99101 -0.61983 C -1.75381 -6.33245 -0.91003 C -2.28826 -6.86386 -2.10293 H -3.34754 -6.43616 -3.91192 H -1.21901 -6.96716 -0.21360 H -2.16787 -7.92054 -2.31800 C -3.11228 -4.65337 -2.71752 C -2.60366 -4.09357 -1.49393 C -2.79908 -2.70885 -1.25052 C -3.43680 -1.91561 -2.17888 C -3.92448 -2.46366 -3.38740 C -3.77252 -3.80565 -3.64533 H -2.44857 -2.25181 -0.33527 H -3.56423 -0.85808 -1.97494 H -4.42032 -1.82019 -4.10714 H -4.14885 -4.24004 -4.56743 C 0.97713 -3.52998 -0.44114 H 0.67888 -4.37805 -1.06578 H 1.04938 -2.64226 -1.07571 C 2.34391 -3.85209 0.20753 H 2.35651 -4.85805 0.63408 H 3.15842 -3.74093 -0.51050 Pre TS-5Re B3LYP/6-31G(d,p) Energy = -4777.524733 B3LYP/6-31G(d,p) Free Energy = -4776.383731 M06-2X/6-31G(d,p) Derived free energy in solution = -4774.918390 Number of Imaginary Frequencies = 0 B3LYP/6-31G(d,p) Geometry C -2.19578 -6.00937 1.97136 C -1.00174 -6.56105 2.49230 C 0.21079 -6.01437 2.14196 C 0.28480 -4.90356 1.25872 C -0.91854 -4.36381 0.70177 C -2.15597 -4.94404 1.09905 C 1.52752 -4.31282 0.92027 C 1.62048 -3.17947 0.13779 C 0.40715 -2.63356 -0.38114 C -0.82682 -3.24824 -0.20021 C -2.02486 -2.74519 -0.93225 C -2.40613 -1.41562 -0.80392 C -3.61860 -0.90726 -1.36256 C -4.39057 -1.77122 -2.11182 C -3.99435 -3.10544 -2.37989 C -2.78790 -3.60615 -1.79489 C -4.76662 -3.94778 -3.22412 C -4.35677 -5.22880 -3.51069 C -3.14612 -5.71571 -2.96467 C -2.38441 -4.92911 -2.12940 O -1.61908 -0.57395 -0.04138 O 0.48773 -1.51214 -1.17787 C -4.10881 0.49156 -1.10960 C 2.97547 -2.61135 -0.17165 C 3.53372 -2.77523 -1.46326 C 4.85772 -2.38102 -1.68644 C 5.65386 -1.83110 -0.67680 C 5.06854 -1.64375 0.57532 C 3.74818 -2.01898 0.85466 C -4.82247 0.76938 0.08251 C -5.36861 2.04384 0.26915 C -5.22933 3.05797 -0.68461 C -4.51536 2.76192 -1.84765 C -3.95607 1.49856 -2.09110 C 3.20976 -1.77816 2.26542 C 2.76074 -3.41137 -2.61843 C 7.12737 -1.50926 -0.89800 C -5.08767 -0.31750 1.12613 C -5.88975 4.42044 -0.50511 C -3.28190 1.22830 -3.43725 P -0.14711 -0.05977 -0.67769 O -0.34447 0.78248 -1.89318 O 0.59820 0.46494 0.53063 C -2.32060 2.34233 -3.88375 C -4.34541 0.97603 -4.52688 C -6.48634 -0.93420 0.91890 C -4.92601 0.16235 2.57869 C -5.50658 5.10748 0.81753 C -7.42173 4.31561 -0.64001 C 3.27263 -0.29108 2.65729 C 3.93634 -2.65376 3.30537 C 7.37652 -0.58660 -2.10313 C 7.95796 -2.80254 -1.01867 C 3.42612 -4.71619 -3.09792 C 2.56191 -2.42325 -3.78297 H -3.15422 -6.42844 2.26410 H -1.04661 -7.40600 3.17307 H 1.13616 -6.41711 2.54570 H -3.08010 -4.53049 0.71305 H 2.43844 -4.76178 1.30605 H -5.32945 -1.41612 -2.52719 H -5.68474 -3.55236 -3.65104 H -4.95069 -5.86193 -4.16318 H -2.81027 -6.71875 -3.21124 H -1.45505 -5.31463 -1.72841 H 5.28582 -2.53692 -2.67315 H 5.66723 -1.20161 1.36788 H -5.93682 2.24337 1.17301 H -4.41705 3.53407 -2.60639 H 2.15483 -2.06347 2.27445 H 1.76620 -3.68043 -2.25557 H 7.47587 -0.97821 -0.00232 H -4.35601 -1.11530 0.97065 H -5.53267 5.05985 -1.32354 H -2.67808 0.32422 -3.33057 H -1.51959 2.47051 -3.15507 H -1.85498 2.06229 -4.83457 H -2.83240 3.29820 -4.04500 H -4.97256 1.86273 -4.67639 H -3.86435 0.74007 -5.48239 H -5.00503 0.14288 -4.26824 H -6.58830 -1.35471 -0.08545 H -6.66812 -1.73683 1.64247 H -7.26931 -0.17851 1.04823 H -3.94296 0.61192 2.74825 H -5.68495 0.90023 2.85954 H -5.03119 -0.68389 3.26605 H -5.96100 6.10205 0.88136 H -4.42195 5.22770 0.90863 H -5.85075 4.53282 1.68397 H -7.84442 3.69204 0.15540 H -7.70294 3.86833 -1.59805 H -7.88780 5.30503 -0.57407 H 2.67655 0.31412 1.97259 H 2.87388 -0.15103 3.66878 H 4.29814 0.09270 2.65695 H 3.86257 -3.71842 3.06094 H 3.50411 -2.50534 4.30147 H 5.00102 -2.40220 3.36521 H 7.06051 -1.05639 -3.04124 H 8.44383 -0.35715 -2.19573 H 6.83512 0.35774 -1.99896 H 7.66124 -3.37825 -1.90237 H 7.81982 -3.44389 -0.14280 H 9.02566 -2.57329 -1.11034 H 2.82262 -5.18687 -3.88198 H 3.53357 -5.43200 -2.27654 H 4.42334 -4.53419 -3.51326 H 2.03318 -1.52821 -3.44592 H 3.52045 -2.11778 -4.21814 H 1.97060 -2.88773 -4.58005 C 0.26185 2.00901 4.66927 C -0.48476 1.73410 3.49628 C -0.91235 0.40588 3.24025 C -0.65431 -0.59557 4.16104 C 0.04289 -0.28352 5.33522 C 0.51319 1.01122 5.59427 H 0.63166 3.01446 4.84366 C -0.75279 2.81100 2.60492 H -1.38272 0.15835 2.29481 H -0.96140 -1.61635 3.96648 Cl 0.36274 -1.54453 6.49379 H 1.07271 1.21514 6.49935 S -1.95701 2.78177 1.42670 N 0.92404 3.14392 0.50231 H -0.22007 3.74797 2.74936 S 2.10997 4.09530 1.16555 H 1.04114 2.10187 0.50430 O 2.95077 3.20032 1.96488 O 1.42195 5.22947 1.81706 C 4.41657 6.00420 -2.31070 C 3.04410 4.77769 -0.21427 C 3.10306 6.15366 -0.29395 C 3.80722 6.77457 -1.34916 H 4.94728 6.47374 -3.13471 H 2.59809 6.74754 0.45877 H 3.85167 7.85781 -1.39755 C 4.36759 4.58546 -2.26067 C 3.68496 3.93223 -1.17728 C 3.67235 2.51153 -1.14580 C 4.26965 1.78021 -2.14870 C 4.92604 2.42438 -3.22293 C 4.98121 3.79740 -3.27010 H 3.19846 1.98510 -0.32852 H 4.23530 0.69637 -2.10758 H 5.38902 1.83056 -4.00492 H 5.49136 4.30421 -4.08476 C -0.08536 3.67459 -0.39309 H 0.29452 4.53745 -0.95305 H -0.32873 2.88059 -1.10499 C -1.36231 4.13701 0.35629 H -1.16188 5.01589 0.97244 H -2.17650 4.34317 -0.34189 Post TS-5Re B3LYP/6-31G(d,p) Energy = -4777.553232 B3LYP/6-31G(d,p) Free Energy = -4776.408665 M06-2X/6-31G(d,p) Derived free energy in solution = -4774.954271 Number of Imaginary Frequencies = 0 B3LYP/6-31G(d,p) Geometry C 0.97958 5.71990 3.53770 C -0.32098 5.95129 4.04354 C -1.39935 5.32112 3.46831 C -1.22694 4.44026 2.36674 C 0.08257 4.23080 1.83009 C 1.17672 4.88714 2.45867 C -2.32848 3.76723 1.78300 C -2.17915 2.83413 0.77722 C -0.85650 2.60066 0.29887 C 0.24027 3.34561 0.70656 C 1.54333 3.24661 -0.01115 C 2.17463 2.02241 -0.15795 C 3.48699 1.87397 -0.69170 C 4.11153 3.01815 -1.14566 C 3.47620 4.28475 -1.14453 C 2.16645 4.41164 -0.58179 C 4.11293 5.42688 -1.70083 C 3.47587 6.64491 -1.73288 C 2.16646 6.76590 -1.21193 C 1.52996 5.68194 -0.64936 O 1.51474 0.88346 0.31707 O -0.70099 1.65051 -0.71469 C 4.22350 0.56580 -0.72518 C -3.39345 2.18738 0.17567 C -3.85765 2.62409 -1.09063 C -5.04971 2.09361 -1.59456 C -5.80171 1.14785 -0.89077 C -5.32186 0.73355 0.35122 C -4.13600 1.23145 0.90710 C 4.81217 0.06913 0.46405 C 5.60039 -1.08411 0.39840 C 5.82979 -1.76227 -0.80325 C 5.23062 -1.25771 -1.95803 C 4.43005 -0.10722 -1.95189 C -3.71852 0.74770 2.29625 C -3.13638 3.69843 -1.90634 C -7.11587 0.60416 -1.43688 C 4.68842 0.80765 1.79734 C 6.74291 -2.98055 -0.87262 C 3.85169 0.39408 -3.27643 P 0.24142 0.33837 -0.54640 O 0.56083 -0.28103 -1.84938 O -0.49074 -0.58066 0.52109 C 3.06061 -0.68898 -4.03257 C 4.96021 0.98152 -4.17329 C 5.98567 1.58251 2.10643 C 4.30352 -0.11193 2.96877 C 6.36053 -4.07778 0.13621 C 8.22035 -2.57390 -0.70452 C -3.70547 -0.78577 2.41592 C -4.62093 1.35886 3.38814 C -6.94732 -0.07218 -2.80923 C -8.19912 1.69855 -1.49059 C -3.99688 4.97040 -2.03907 C -2.69085 3.18245 -3.28719 H 1.83252 6.19996 4.00813 H -0.46219 6.61573 4.89061 H -2.40254 5.47590 3.85624 H 2.18041 4.71443 2.08950 H -3.32665 3.98933 2.14772 H 5.12220 2.94377 -1.53621 H 5.11177 5.31367 -2.11362 H 3.96827 7.50994 -2.16678 H 1.65518 7.72276 -1.26001 H 0.52441 5.79216 -0.26256 H -5.40849 2.44331 -2.55904 H -5.89549 -0.00026 0.91073 H 6.06502 -1.44990 1.30919 H 5.40332 -1.77187 -2.90033 H -2.69701 1.09400 2.47865 H -2.23046 3.98628 -1.36746 H -7.45973 -0.16461 -0.73269 H 3.88939 1.54738 1.70178 H 6.63284 -3.40501 -1.87960 H 3.14602 1.19815 -3.05175 H 2.22006 -1.04164 -3.43225 H 2.65584 -0.27134 -4.96109 H 3.69104 -1.54200 -4.30742 H 5.69434 0.21564 -4.44749 H 4.53290 1.38169 -5.09926 H 5.50021 1.79152 -3.67310 H 6.22651 2.29043 1.30707 H 5.88587 2.14603 3.04080 H 6.83544 0.89949 2.21487 H 3.38720 -0.66681 2.75145 H 5.09040 -0.83873 3.19740 H 4.14035 0.48333 3.87376 H 6.99430 -4.96076 -0.00009 H 5.31722 -4.38740 0.02138 H 6.49012 -3.73791 1.16906 H 8.39776 -2.14248 0.28676 H 8.51275 -1.82767 -1.44963 H 8.87823 -3.44315 -0.81431 H -3.06276 -1.24697 1.66477 H -3.33166 -1.08079 3.40153 H -4.70750 -1.21431 2.30897 H -4.60701 2.45290 3.36664 H -4.29245 1.03571 4.38195 H -5.66115 1.03947 3.26026 H -6.63915 0.64915 -3.57439 H -7.89344 -0.51578 -3.13814 H -6.19269 -0.86311 -2.77252 H -7.91903 2.49818 -2.18528 H -8.35351 2.15172 -0.50651 H -9.15462 1.28260 -1.82879 H -3.44617 5.75215 -2.57383 H -4.27681 5.36339 -1.05655 H -4.92052 4.77531 -2.59455 H -2.03319 2.31453 -3.18803 H -3.54849 2.89640 -3.90661 H -2.14229 3.96242 -3.82659 C -0.60902 -4.64316 3.46767 C -0.03175 -3.60257 2.72978 C -0.04482 -2.30660 3.26319 C -0.62696 -2.05415 4.50265 C -1.19442 -3.10894 5.21781 C -1.19312 -4.40573 4.71110 H -0.61690 -5.64864 3.05925 C 0.63274 -3.92884 1.40948 H 0.40553 -1.48823 2.71355 H -0.63333 -1.05146 4.91466 Cl -1.91922 -2.79474 6.78991 H -1.63972 -5.21478 5.27758 S 2.34642 -3.23470 1.29952 N -0.05533 -3.38963 0.17721 H 0.70069 -5.01501 1.31181 S -1.58380 -4.30193 -0.06567 H -0.37808 -1.56287 0.36822 O -2.62705 -3.50901 0.58396 O -1.33711 -5.68698 0.36618 C -2.22754 -4.68123 -4.59239 C -1.84446 -4.34531 -1.85118 C -1.61360 -5.57352 -2.44008 C -1.81074 -5.74406 -3.82640 H -2.37463 -4.80112 -5.66240 H -1.28904 -6.40397 -1.82485 H -1.62918 -6.71466 -4.27607 C -2.48177 -3.40958 -4.01573 C -2.30334 -3.21410 -2.60086 C -2.58738 -1.93373 -2.05732 C -3.00618 -0.90214 -2.86833 C -3.17030 -1.09203 -4.25920 C -2.91684 -2.32195 -4.81798 H -2.49075 -1.76534 -0.99411 H -3.21712 0.06579 -2.42786 H -3.49869 -0.26467 -4.88044 H -3.04443 -2.48439 -5.88469 C 0.90042 -3.57858 -0.95796 H 1.02319 -4.64633 -1.18030 H 0.51746 -3.06182 -1.83836 C 2.23160 -2.97168 -0.51954 H 3.06552 -3.46093 -1.02431 H 2.27570 -1.90488 -0.73294 TS-5Si B3LYP/6-31G(d,p) Energy = -4777.525584 B3LYP/6-31G(d,p) Free Energy = -4776.381920 M06-2X/6-31G(d,p) Derived free energy = -4774.906470 M06-2X/6-31G(d,p) Derived free energy in solution = -4774.917257 Number of Imaginary Frequencies = 1 (-168.03) B3LYP/6-31G(d,p) Geometry C 0.15908 4.97988 3.72028 C -1.06468 4.85744 4.41992 C -2.08747 4.11122 3.88045 C -1.93546 3.45864 2.62714 C -0.70645 3.60044 1.90457 C 0.33187 4.37248 2.49572 C -2.98104 2.67675 2.07035 C -2.81974 1.95725 0.90422 C -1.55516 2.04378 0.24724 C -0.55958 2.92669 0.64286 C 0.61476 3.17178 -0.24545 C 1.41924 2.11661 -0.65702 C 2.63045 2.31354 -1.38660 C 2.94987 3.59934 -1.76928 C 2.10562 4.70317 -1.49015 C 0.91490 4.49582 -0.72249 C 2.42058 6.00689 -1.95861 C 1.58515 7.07003 -1.70769 C 0.39044 6.86441 -0.97931 C 0.06496 5.61533 -0.49895 O 1.09590 0.83364 -0.26774 O -1.36585 1.28725 -0.89081 C 3.59914 1.19647 -1.65865 C -3.97873 1.20836 0.30995 C -4.44462 0.00740 0.89020 C -5.59711 -0.59296 0.36645 C -6.29891 -0.05494 -0.71187 C -5.80619 1.12146 -1.28244 C -4.66474 1.76577 -0.79761 C 3.62266 0.54560 -2.91427 C 4.62092 -0.40781 -3.15671 C 5.59225 -0.74051 -2.20770 C 5.53255 -0.09927 -0.96684 C 4.56111 0.86607 -0.67433 C -4.21867 3.05904 -1.48051 C -3.74163 -0.66089 2.07020 C -7.57469 -0.71561 -1.21875 C 2.64050 0.90624 -4.02870 C 6.72017 -1.70247 -2.56913 C 4.59998 1.55530 0.69073 P -0.25529 0.06008 -0.88480 O -0.05881 -0.36694 -2.29967 O -0.58815 -0.95300 0.19870 C 5.93656 2.28506 0.92468 C 4.29295 0.57674 1.83909 C 2.05427 -0.32091 -4.74618 C 3.29973 1.86456 -5.04201 C 7.03241 -2.73602 -1.47409 C 7.99396 -0.92212 -2.95316 C -5.30400 4.15021 -1.40609 C -3.77753 2.80578 -2.93485 C -7.53036 -1.01270 -2.72797 C -8.81707 0.12320 -0.86065 C -3.40028 -2.13427 1.78522 C -4.56462 -0.52929 3.36656 H 0.97099 5.55703 4.15337 H -1.19193 5.34849 5.38024 H -3.03006 4.00142 4.41049 H 1.27701 4.46878 1.97457 H -3.93890 2.64571 2.58195 H 3.87921 3.77696 -2.30339 H 3.33380 6.14438 -2.53191 H 1.83215 8.06123 -2.07619 H -0.28123 7.69925 -0.80157 H -0.85927 5.47651 0.04829 H -5.96031 -1.51288 0.81760 H -6.33112 1.56076 -2.12631 H 4.65887 -0.89159 -4.12945 H 6.27759 -0.33190 -0.21096 H -3.34813 3.44586 -0.94545 H -2.79207 -0.14143 2.22430 H -7.66578 -1.67793 -0.69784 H 1.79726 1.42824 -3.56914 H 6.39542 -2.25566 -3.46081 H 3.81636 2.31664 0.70457 H 6.13806 3.00747 0.12758 H 5.91391 2.82768 1.87616 H 6.78029 1.58742 0.96268 H 3.30090 0.13311 1.71821 H 5.03122 -0.23231 1.88905 H 4.30809 1.09780 2.80249 H 1.32015 0.00651 -5.49005 H 2.81968 -0.89639 -5.27951 H 1.53698 -0.96701 -4.03529 H 3.66006 2.77869 -4.56076 H 4.15473 1.38810 -5.53580 H 2.58199 2.15251 -5.81781 H 6.14766 -3.32016 -1.20101 H 7.80134 -3.43576 -1.81818 H 7.41104 -2.26031 -0.56331 H 7.79468 -0.21874 -3.76699 H 8.36929 -0.34686 -2.09963 H 8.78810 -1.60444 -3.27636 H -5.59078 4.35490 -0.36954 H -4.93814 5.08361 -1.84810 H -6.20927 3.86032 -1.95032 H -4.60839 2.43612 -3.54632 H -3.41604 3.73375 -3.39212 H -2.97078 2.06942 -2.97159 H -6.66480 -1.63056 -2.98400 H -8.43458 -1.54590 -3.04205 H -7.47171 -0.09144 -3.31743 H -8.87711 0.30054 0.21762 H -8.78803 1.09940 -1.35724 H -9.73532 -0.38546 -1.17542 H -2.82355 -2.55955 2.61271 H -2.79424 -2.21835 0.88115 H -4.30198 -2.74502 1.66355 H -4.76387 0.51819 3.61518 H -5.53216 -1.03557 3.27418 H -4.03045 -0.98238 4.20926 C -1.55257 -3.24279 -2.07508 C -0.95137 -4.21790 -1.24857 C -1.75219 -5.21641 -0.65237 C -3.11018 -5.28446 -0.92052 C -3.67647 -4.33091 -1.77305 C -2.91466 -3.30402 -2.33806 H -0.96614 -2.41334 -2.46593 C 0.47198 -4.25712 -1.00810 H -1.29814 -5.94181 0.01509 H -3.72877 -6.05677 -0.47907 Cl -5.38610 -4.42486 -2.12576 H -3.38779 -2.55431 -2.96109 S 1.58893 -3.67559 -2.20191 N 1.10103 -2.91807 0.54625 H 0.83858 -5.05972 -0.37643 S 1.04226 -3.84396 2.00698 H 0.36041 -2.12898 0.48486 O 1.81550 -5.06060 1.70570 O -0.37772 -3.93827 2.34096 C 3.42599 -1.80108 5.34447 C 1.94703 -2.93962 3.27518 C 3.06238 -3.58872 3.76993 C 3.80880 -3.01281 4.81928 H 3.99626 -1.35009 6.15218 H 3.34832 -4.54601 3.35127 H 4.67920 -3.53409 5.20380 C 2.28971 -1.10663 4.85303 C 1.50526 -1.67694 3.78968 C 0.38142 -0.95106 3.31461 C 0.05977 0.27363 3.85848 C 0.82638 0.83345 4.90516 C 1.91699 0.15294 5.39288 H -0.22733 -1.33293 2.50675 H -0.79193 0.82030 3.46889 H 0.55334 1.80280 5.30987 H 2.51811 0.56971 6.19642 C 2.42523 -2.48438 0.07131 H 2.32022 -1.47364 -0.32557 H 3.14410 -2.44583 0.89573 C 2.95643 -3.43217 -1.02216 H 3.78401 -2.97128 -1.56358 H 3.26694 -4.39122 -0.60193 Pre TS-5Si B3LYP/6-31G(d,p) Energy = -4777.527850 B3LYP/6-31G(d,p) Free Energy = -4776.389251 M06-2X/6-31G(d,p) Derived free energy in solution = -4774.921295 Number of Imaginary Frequencies = 0 B3LYP/6-31G(d,p) Geometry C 0.26144 4.90975 3.81742 C -0.93479 4.75389 4.55645 C -1.96849 4.01141 4.03319 C -1.85535 3.39625 2.75714 C -0.65521 3.57370 1.99483 C 0.39608 4.33959 2.57057 C -2.91239 2.61829 2.21667 C -2.78860 1.93829 1.02297 C -1.55307 2.06405 0.31998 C -0.54972 2.94002 0.70882 C 0.59547 3.20963 -0.20960 C 1.38869 2.16617 -0.67141 C 2.58090 2.38903 -1.42561 C 2.88859 3.68423 -1.78412 C 2.04800 4.77745 -1.45665 C 0.87900 4.54553 -0.66277 C 2.34438 6.09349 -1.90198 C 1.51120 7.14616 -1.60367 C 0.33777 6.91718 -0.84810 C 0.03113 5.65534 -0.38908 O 1.08862 0.87220 -0.30884 O -1.39057 1.34353 -0.84640 C 3.53724 1.27708 -1.75187 C -3.96007 1.19111 0.45125 C -4.36888 -0.04797 0.99352 C -5.53612 -0.64640 0.50093 C -6.30481 -0.07142 -0.51104 C -5.86618 1.14139 -1.04819 C -4.71359 1.78632 -0.59045 C 3.53206 0.66929 -3.02887 C 4.50596 -0.29630 -3.31644 C 5.48524 -0.67670 -2.39323 C 5.45876 -0.07188 -1.13314 C 4.50902 0.90049 -0.79413 C -4.32603 3.11997 -1.22979 C -3.59065 -0.75398 2.10288 C -7.59660 -0.73136 -0.97728 C 2.55042 1.09413 -4.12117 C 6.59080 -1.64322 -2.80827 C 4.59164 1.56027 0.58384 P -0.29914 0.09576 -0.84664 O -0.15717 -0.35666 -2.26525 O -0.60499 -0.88310 0.26536 C 5.92448 2.31189 0.76727 C 4.35663 0.55959 1.73003 C 1.87858 -0.09136 -4.83392 C 3.24630 2.02178 -5.13833 C 6.95528 -2.68000 -1.73283 C 7.84639 -0.86471 -3.25240 C -5.42982 4.18135 -1.05976 C -3.94190 2.94386 -2.71142 C -7.65441 -0.92083 -2.50319 C -8.82966 0.04537 -0.47518 C -3.27525 -2.21957 1.75445 C -4.32785 -0.66053 3.45332 H 1.08293 5.48251 4.23811 H -1.03186 5.21530 5.53483 H -2.88984 3.87527 4.59364 H 1.32102 4.46092 2.01927 H -3.84867 2.55916 2.76447 H 3.80292 3.87752 -2.33852 H 3.24153 6.24937 -2.49562 H 1.74381 8.14711 -1.95481 H -0.33240 7.74413 -0.63191 H -0.87710 5.49838 0.17975 H -5.85918 -1.59394 0.92484 H -6.44321 1.60983 -1.84086 H 4.52182 -0.74809 -4.30540 H 6.21370 -0.33841 -0.39870 H -3.44166 3.50135 -0.71369 H -2.62946 -0.24397 2.20661 H -7.62882 -1.72971 -0.52089 H 1.74958 1.66398 -3.64275 H 6.22219 -2.19348 -3.68482 H 3.79562 2.30608 0.64578 H 6.07346 3.05226 -0.02495 H 5.93825 2.83641 1.72894 H 6.78105 1.62908 0.75029 H 3.36319 0.10877 1.65955 H 5.10303 -0.24321 1.72760 H 4.42151 1.06634 2.69891 H 1.17793 0.28271 -5.58843 H 2.60295 -0.72886 -5.35420 H 1.30866 -0.68698 -4.11886 H 3.67342 2.90473 -4.65320 H 4.05968 1.50009 -5.65590 H 2.53231 2.36480 -5.89507 H 6.08404 -3.26048 -1.41203 H 7.70047 -3.38309 -2.11937 H 7.38603 -2.20820 -0.84351 H 7.60963 -0.15967 -4.05469 H 8.26266 -0.29104 -2.41698 H 8.62300 -1.54782 -3.61431 H -5.67820 4.32985 -0.00393 H -5.10142 5.14274 -1.47016 H -6.35034 3.89774 -1.58134 H -4.78925 2.57966 -3.30341 H -3.62339 3.90049 -3.14075 H -3.11953 2.23142 -2.81569 H -6.79369 -1.49091 -2.86528 H -8.56458 -1.45922 -2.79010 H -7.66395 0.04048 -3.02797 H -8.81821 0.14231 0.61478 H -8.85520 1.05560 -0.89847 H -9.75658 -0.46314 -0.76396 H -2.63964 -2.66634 2.52502 H -2.73229 -2.27736 0.80930 H -4.18470 -2.82733 1.68277 H -4.50341 0.37900 3.74847 H -5.30266 -1.15936 3.40639 H -3.74336 -1.14327 4.24449 C -1.69810 -3.14538 -2.41331 C -1.06170 -4.16275 -1.65501 C -1.83887 -5.20657 -1.09150 C -3.19696 -5.28241 -1.33936 C -3.79442 -4.29026 -2.12889 C -3.06136 -3.21513 -2.64798 H -1.13546 -2.26892 -2.73360 C 0.33859 -4.17165 -1.40905 H -1.35917 -5.95298 -0.46642 H -3.79825 -6.08286 -0.92528 Cl -5.50415 -4.38752 -2.44592 H -3.56513 -2.43365 -3.20430 S 1.46632 -3.30286 -2.31268 N 1.25819 -2.75273 0.70140 H 0.72978 -4.85640 -0.66168 S 1.18535 -3.86445 1.93541 H 0.48584 -2.03471 0.64079 O 1.95028 -5.03772 1.46551 O -0.23277 -4.00947 2.27259 C 3.56530 -2.29297 5.53087 C 2.08391 -3.17592 3.33742 C 3.14365 -3.92462 3.80620 C 3.89022 -3.48039 4.91978 H 4.13844 -1.94056 6.38439 H 3.39178 -4.85566 3.31037 H 4.71841 -4.08098 5.28195 C 2.48419 -1.49585 5.06860 C 1.69905 -1.93700 3.94755 C 0.62353 -1.11535 3.51199 C 0.35379 0.07998 4.14231 C 1.12737 0.51453 5.24248 C 2.16727 -0.26195 5.69687 H 0.00260 -1.40885 2.67653 H -0.46186 0.69839 3.78213 H 0.89769 1.46233 5.71931 H 2.76945 0.05748 6.54323 C 2.52079 -2.40570 0.07609 H 2.45822 -1.36451 -0.24539 H 3.35784 -2.48146 0.78027 C 2.86123 -3.31025 -1.13482 H 3.71816 -2.91067 -1.68057 H 3.05735 -4.33481 -0.81367 Post TS-5Si B3LYP/6-31G(d,p) Energy = -4777.548594 B3LYP/6-31G(d,p) Free Energy = -4776.404006 M06-2X/6-31G(d,p) Derived free energy in solution = -4774.949230 Number of Imaginary Frequencies = 0 B3LYP/6-31G(d,p) Geometry C -0.47312 5.21594 3.79294 C -1.71768 5.00124 4.42985 C -2.63076 4.13609 3.87302 C -2.34355 3.45131 2.66180 C -1.09537 3.68692 2.00116 C -0.17149 4.58071 2.60860 C -3.28034 2.56138 2.07663 C -2.98848 1.81925 0.95064 C -1.69486 1.99360 0.37970 C -0.81320 2.98748 0.77660 C 0.35719 3.34649 -0.07750 C 1.28812 2.38734 -0.43912 C 2.47446 2.67324 -1.17362 C 2.65416 3.97643 -1.58906 C 1.69300 4.99026 -1.34918 C 0.51650 4.68112 -0.59354 C 1.87402 6.30530 -1.85617 C 0.92195 7.27697 -1.65672 C -0.25895 6.96550 -0.94368 C -0.45643 5.70518 -0.42469 O 1.08343 1.07849 0.00937 O -1.37394 1.18779 -0.71522 C 3.54239 1.64622 -1.42470 C -4.05575 0.99330 0.28978 C -4.49492 -0.22506 0.85307 C -5.58060 -0.88789 0.26693 C -6.24342 -0.39294 -0.85662 C -5.77643 0.80232 -1.40807 C -4.69986 1.50775 -0.86324 C 3.65063 1.00128 -2.67893 C 4.71388 0.11102 -2.88204 C 5.66683 -0.16119 -1.89760 C 5.53489 0.48918 -0.66790 C 4.49770 1.39230 -0.41247 C -4.28979 2.82264 -1.52797 C -3.83781 -0.84056 2.08731 C -7.46330 -1.11284 -1.41769 C 2.69167 1.29648 -3.83296 C 6.83990 -1.08963 -2.18988 C 4.45453 2.09737 0.94291 P -0.08999 0.20080 -0.70668 O 0.21762 -0.30036 -2.06200 O -0.38754 -0.88712 0.41428 C 5.72284 2.93656 1.18980 C 4.20984 1.10533 2.09254 C 2.23632 0.03766 -4.59143 C 3.31953 2.31083 -4.81178 C 7.01270 -2.19387 -1.13228 C 8.14669 -0.29052 -2.36358 C -5.42814 3.86061 -1.48673 C -3.78981 2.59988 -2.96816 C -7.41002 -1.29542 -2.94392 C -8.76223 -0.39686 -0.99601 C -3.40435 -2.29807 1.84592 C -4.75858 -0.74257 3.31998 H 0.25317 5.88572 4.24379 H -1.94568 5.51445 5.35923 H -3.58713 3.95532 4.35646 H 0.78886 4.74863 2.13545 H -4.26542 2.47054 2.52507 H 3.56187 4.23691 -2.12535 H 2.77806 6.52362 -2.41823 H 1.06692 8.27673 -2.05469 H -1.02140 7.72672 -0.80781 H -1.37108 5.48520 0.11142 H -5.92422 -1.82293 0.70120 H -6.27203 1.20934 -2.28463 H 4.81326 -0.37559 -3.84860 H 6.27008 0.30601 0.11103 H -3.45721 3.24961 -0.96381 H -2.93162 -0.26610 2.30306 H -7.47655 -2.11399 -0.96834 H 1.79225 1.75208 -3.40929 H 6.62768 -1.58228 -3.14807 H 3.61199 2.79358 0.93525 H 5.87729 3.66699 0.38941 H 5.64193 3.48227 2.13638 H 6.61935 2.30977 1.24517 H 3.27616 0.55610 1.94381 H 5.02210 0.37558 2.17427 H 4.14209 1.63480 3.04953 H 1.49150 0.31399 -5.34527 H 3.06401 -0.44671 -5.12151 H 1.77273 -0.68269 -3.91568 H 3.58679 3.24732 -4.31348 H 4.23052 1.90358 -5.26490 H 2.61902 2.54706 -5.62022 H 6.10045 -2.78786 -1.01936 H 7.82415 -2.87273 -1.41528 H 7.26317 -1.77565 -0.15136 H 8.04560 0.46636 -3.14725 H 8.41736 0.22509 -1.43553 H 8.97591 -0.95377 -2.63346 H -5.75715 4.04773 -0.45952 H -5.09398 4.81179 -1.91569 H -6.30005 3.52778 -2.05974 H -4.58177 2.20000 -3.61072 H -3.45332 3.54602 -3.40640 H -2.95190 1.89783 -2.98715 H -6.49857 -1.81641 -3.24956 H -8.26833 -1.88315 -3.28699 H -7.44395 -0.33434 -3.46846 H -8.83045 -0.30727 0.09266 H -8.80597 0.61406 -1.41662 H -9.64199 -0.94618 -1.34948 H -2.88930 -2.69602 2.72752 H -2.72774 -2.36979 0.99147 H -4.26063 -2.95190 1.65312 H -5.02895 0.29500 3.54012 H -5.68819 -1.30030 3.16312 H -4.26839 -1.15988 4.20740 C -1.37183 -3.27065 -1.90628 C -0.76202 -4.25756 -1.11966 C -1.55702 -5.25975 -0.54889 C -2.93212 -5.29841 -0.76798 C -3.51325 -4.31462 -1.56422 C -2.74939 -3.29164 -2.12476 H -0.77500 -2.48419 -2.35733 C 0.73366 -4.33112 -0.90968 H -1.09676 -6.01698 0.07802 H -3.54179 -6.08319 -0.33488 Cl -5.24501 -4.37879 -1.87276 H -3.22117 -2.52745 -2.73164 S 1.67203 -4.18374 -2.49940 N 1.31472 -3.29213 0.05889 H 0.96101 -5.31902 -0.50709 S 1.81691 -4.21199 1.48696 H 0.08770 -1.74873 0.29458 O 2.92821 -5.09409 1.09545 O 0.58318 -4.80403 2.01301 C 3.72811 -1.45550 4.61148 C 2.47895 -3.01708 2.66437 C 3.84848 -3.08225 2.83975 C 4.48052 -2.29139 3.82141 H 4.20443 -0.84566 5.37429 H 4.42743 -3.76633 2.23125 H 5.55583 -2.35776 3.94968 C 2.31918 -1.37070 4.46349 C 1.65018 -2.17233 3.47286 C 0.23577 -2.08285 3.38036 C -0.46884 -1.23856 4.20971 C 0.18915 -0.44140 5.17294 C 1.55581 -0.51054 5.29638 H -0.29535 -2.69745 2.66691 H -1.54862 -1.18701 4.12118 H -0.38697 0.22018 5.81217 H 2.07736 0.09075 6.03580 C 2.46042 -2.56382 -0.58315 H 2.04982 -1.67979 -1.07313 H 3.16064 -2.23192 0.18688 C 3.10890 -3.45409 -1.63782 H 3.68321 -2.85856 -2.35028 H 3.73702 -4.23117 -1.19855 Cartesian coordinates and energies of the TS employing AdDIP TS-6Re ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2839.243931 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2837.716943 M06-2X/6-31G(d,p) Derived free energy = -5317.490003 M06-2X/6-31G(d,p) Derived free energy in solution = -5317.500028 Number of Imaginary Frequencies = 1 (-163.18) ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C 0.35299 5.29617 2.05566 C -0.67042 4.46332 1.55513 C 0.13296 6.09134 3.18238 C -1.91342 4.42589 2.23503 C -0.48544 3.65768 0.40385 C -2.12302 5.23931 3.35986 C -2.93159 3.57857 1.78453 C -1.10268 6.06784 3.82877 C -1.46101 2.69745 0.06620 C 0.71147 3.79584 -0.47663 C -2.70566 2.68958 0.72628 O -1.24289 1.85016 -0.99015 C -3.79839 1.77192 0.30124 C 1.55257 2.67780 -0.64892 C 1.02979 5.01485 -1.12872 C 2.26917 5.13649 -1.80734 C 0.14387 6.11379 -1.13249 C 3.15243 4.05221 -1.85097 C 2.61357 6.34719 -2.42914 C 2.79458 2.82017 -1.29281 C 3.76222 1.69519 -1.32646 O 1.23101 1.48389 -0.05733 C 0.49772 7.30889 -1.76253 C 1.73073 7.42751 -2.40326 P -0.09007 0.71100 -0.70848 C -4.23995 0.72724 1.16405 C -4.45802 1.97660 -0.94259 C 4.47176 1.34196 -0.14717 C 4.02061 0.99919 -2.53998 C -5.50507 1.11433 -1.31214 C -4.11570 3.14172 -1.87569 C -5.97270 0.09471 -0.46673 C -5.33037 -0.07235 0.77322 C -7.16289 -0.78248 -0.91768 C -3.58919 0.45327 2.52295 C 4.95813 -0.05129 -2.53887 C 3.36689 1.40142 -3.86649 C 5.63584 -0.44756 -1.36911 C 5.37639 0.26835 -0.18920 C 6.67168 -1.59438 -1.34738 C 4.32902 2.12459 1.16095 C -3.11507 -1.00072 2.64986 C -4.54587 0.80459 3.66948 C -5.30795 4.09591 -2.02596 C -3.63901 2.64043 -3.24617 C 3.77828 1.23794 2.28299 C 5.66144 2.76520 1.57154 C 2.67927 0.22084 -4.56914 C 4.40047 2.04687 -4.79791 O -0.53649 -0.18676 0.44263 O 0.23846 0.06489 -2.01950 C 7.43174 -4.48161 -1.59241 C 7.31276 -3.79320 -0.21806 C 7.86810 -3.44599 -2.64798 C 6.25647 -2.67023 -0.29502 C 8.67745 -3.19075 0.17949 C 6.81982 -2.31547 -2.72683 C 8.06977 -1.02448 -0.95998 C 9.23495 -2.84955 -2.25424 C 9.11633 -2.15808 -0.88083 C -9.17642 -1.46177 -3.01113 C -9.58857 -0.73340 -1.71348 C -7.97475 -2.38851 -2.72615 C -8.40512 0.11780 -1.20212 C -9.97940 -1.77121 -0.64258 C -6.78274 -1.54584 -2.22255 C -7.59051 -1.84369 0.14989 C -8.36509 -3.42383 -1.65217 C -8.77555 -2.69140 -0.35843 C -1.33326 -5.05328 -0.50730 C -1.24338 -3.65939 -0.68505 C -2.39723 -2.86422 -0.53391 C -3.61953 -3.44780 -0.24024 C -3.69068 -4.83381 -0.09479 C -2.55625 -5.64383 -0.22187 C -0.02280 -2.96557 -1.02817 S 1.33563 -3.70245 -1.80990 C 2.39932 -2.27151 -1.40753 C 2.40843 -2.12328 0.13051 N 1.03749 -2.23265 0.65608 S 0.84368 -3.15989 2.10178 C 1.84768 -2.33604 3.35644 Cl -5.23483 -5.57234 0.26807 O -0.57069 -3.05214 2.44453 O 1.45890 -4.46265 1.82562 C 1.52678 -1.04091 3.88540 C 2.37384 -0.54773 4.93903 C 3.46256 -1.33400 5.40005 C 3.73584 -2.56578 4.85556 C 2.91776 -3.07318 3.82338 C 0.47063 -0.20918 3.42639 C 0.27341 1.03910 3.97580 C 1.09271 1.51645 5.02217 C 2.11942 0.73378 5.49537 H 1.33052 5.32743 1.59286 H 0.92508 6.72668 3.55715 H -3.07209 5.22597 3.88270 H -3.89684 3.58633 2.27625 H -1.26766 6.68750 4.70071 H -0.82924 6.05518 -0.66344 H 4.11850 4.15892 -2.33049 H 3.56231 6.45526 -2.94150 H -0.18877 8.14572 -1.75609 H 1.99977 8.35684 -2.88850 H -5.98398 1.26535 -2.26802 H -3.29417 3.76037 -1.46664 H -5.66783 -0.83051 1.45941 H -2.68203 1.07288 2.65695 H 5.15674 -0.54626 -3.47389 H 2.56912 2.15328 -3.70190 H 5.90573 0.00488 0.71423 H 3.61639 2.96593 1.05363 H -2.47223 -1.26436 1.78938 H -2.51961 -1.12472 3.57954 H -3.96550 -1.71241 2.69035 H -4.89450 1.85373 3.57510 H -5.43279 0.13608 3.67034 H -4.02419 0.70011 4.64484 H -5.64335 4.44346 -1.02529 H -5.00936 4.98633 -2.61969 H -6.16061 3.60386 -2.53945 H -2.80842 1.91413 -3.12378 H -4.46125 2.14819 -3.80653 H -3.26618 3.49352 -3.85237 H 4.48151 0.41839 2.54035 H 3.60236 1.84842 3.19366 H 2.81065 0.79395 1.97323 H 6.41852 1.99698 1.83467 H 6.05460 3.38817 0.73973 H 5.51044 3.42225 2.45469 H 1.95566 -0.26686 -3.89037 H 2.11769 0.58637 -5.45540 H 3.41120 -0.53656 -4.91791 H 4.88767 2.90767 -4.29379 H 5.18468 1.31670 -5.09087 H 3.90376 2.42141 -5.71839 H 6.45520 -4.93005 -1.87977 H 8.17418 -5.30816 -1.54081 H 7.00270 -4.54143 0.54365 H 7.95324 -3.94232 -3.63921 H 6.14405 -2.22815 0.71726 H 5.27483 -3.11203 -0.56570 H 9.43877 -3.99744 0.26130 H 8.60233 -2.70382 1.17669 H 7.14644 -1.59414 -3.50859 H 5.84454 -2.74908 -3.04243 H 8.03446 -0.50974 0.02399 H 8.39325 -0.26922 -1.71048 H 9.56654 -2.11637 -3.02214 H 10.00239 -3.65343 -2.21051 H 10.10280 -1.73178 -0.59589 H -8.90722 -0.71978 -3.79478 H -10.03134 -2.05790 -3.39947 H -10.45797 -0.07211 -1.92068 H -7.68555 -2.91725 -3.66042 H -8.70415 0.65595 -0.27519 H -8.17970 0.89093 -1.96651 H -10.84465 -2.37468 -0.99512 H -10.29346 -1.25507 0.29129 H -5.91004 -2.20941 -2.03703 H -6.48665 -0.84029 -3.02798 H -7.89227 -1.34013 1.09536 H -6.74869 -2.52927 0.38280 H -7.50837 -4.10365 -1.45014 H -9.20750 -4.05149 -2.01738 H -9.05602 -3.43850 0.41577 H -0.44030 -5.66619 -0.57592 H -2.31161 -1.78611 -0.62142 H -4.50184 -2.83712 -0.11332 H -2.63831 -6.71563 -0.08517 H -0.13575 -1.91132 -1.28038 H 1.95934 -1.38223 -1.86474 H 3.39524 -2.45449 -1.81006 H 2.82184 -1.14315 0.38466 H 3.02338 -2.90490 0.57973 H 0.44863 -1.31700 0.67327 H 4.08463 -0.93665 6.19764 H 4.57104 -3.15794 5.21502 H 3.11135 -4.05120 3.39886 H -0.17384 -0.52248 2.61813 H -0.52148 1.66767 3.58825 H 0.91457 2.50115 5.44376 H 2.76456 1.08839 6.29441 Pre TS-6Re ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2839.248027 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2837.722800 M06-2X/6-31G(d,p) Derived free energy in solution = -5317.503935 Number of Imaginary Frequencies = 0 ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C 0.44167 5.30880 1.48061 C -0.60019 4.43891 1.09481 C 0.25973 6.21093 2.53090 C -1.82346 4.47903 1.80947 C -0.45031 3.51736 0.02894 C -1.99518 5.39967 2.85518 C -2.85650 3.59543 1.47709 C -0.95627 6.26040 3.21217 C -1.43719 2.53330 -0.18151 C 0.72013 3.55700 -0.89421 C -2.66328 2.60241 0.50822 O -1.25389 1.58529 -1.15600 C -3.77784 1.66818 0.19238 C 1.55502 2.42374 -0.96862 C 1.01522 4.69565 -1.68717 C 2.22769 4.73494 -2.42147 C 0.13108 5.79227 -1.77922 C 3.10840 3.64898 -2.37590 C 2.54950 5.86732 -3.18643 C 2.77451 2.49071 -1.66637 C 3.75390 1.37894 -1.59498 O 1.24440 1.29935 -0.24746 C 0.46188 6.90825 -2.55103 C 1.66951 6.94848 -3.24740 P -0.09170 0.47066 -0.79657 C -4.21117 0.70714 1.15192 C -4.47264 1.78590 -1.04340 C 4.54178 1.21135 -0.42544 C 3.95883 0.52342 -2.71204 C -5.55868 0.93256 -1.30136 C -4.13048 2.85610 -2.08468 C -6.02829 0.00686 -0.35544 C -5.33472 -0.09129 0.86477 C -7.29221 -0.82481 -0.67141 C -3.53314 0.54565 2.51592 C 4.93482 -0.48738 -2.62956 C 3.18751 0.69827 -4.02324 C 5.68642 -0.70526 -1.45867 C 5.47350 0.16140 -0.37389 C 6.73079 -1.83650 -1.33167 C 4.44036 2.15873 0.77255 C -3.06140 -0.89350 2.76765 C -4.46211 1.00840 3.64573 C -5.29996 3.83009 -2.28061 C -3.71318 2.22382 -3.41968 C 3.95048 1.42002 2.02157 C 5.77618 2.86516 1.03909 C 2.55236 -0.61435 -4.51104 C 4.10051 1.28195 -5.10817 O -0.51438 -0.33905 0.42218 O 0.21528 -0.27510 -2.06135 C 7.49421 -4.73177 -1.24273 C 7.41294 -3.87900 0.03921 C 7.89428 -3.83386 -2.43078 C 6.35040 -2.77415 -0.14415 C 8.78671 -3.23201 0.31811 C 6.83877 -2.72231 -2.61559 C 8.13836 -1.22303 -1.06161 C 9.27009 -3.19366 -2.15529 C 9.19042 -2.33844 -0.87456 C -9.47536 -1.50730 -2.58603 C -9.75694 -0.66792 -1.32098 C -8.31855 -2.49135 -2.30810 C -8.49252 0.13439 -0.94457 C -10.14069 -1.60191 -0.15600 C -7.04497 -1.69959 -1.93792 C -7.71321 -1.78096 0.49290 C -8.70521 -3.42267 -1.14199 C -8.98070 -2.57941 0.11943 C -1.64459 -5.21284 -0.75396 C -1.45820 -3.81211 -0.66441 C -2.56192 -2.98012 -0.35462 C -3.81352 -3.53037 -0.13069 C -3.96940 -4.91513 -0.22373 C -2.89375 -5.76274 -0.54032 C -0.21206 -3.14510 -0.81967 S 1.26537 -3.83034 -1.21753 C 2.36295 -2.38834 -0.91214 C 2.64589 -2.18059 0.58950 N 1.42125 -2.03008 1.34893 S 1.29222 -2.60326 2.90499 C 2.12619 -1.41937 3.98964 Cl -5.53284 -5.61993 0.07574 O -0.13605 -2.59628 3.22387 O 2.07236 -3.84801 2.95547 C 1.65983 -0.07466 4.16508 C 2.41098 0.76343 5.06101 C 3.54940 0.24133 5.73114 C 3.95905 -1.05438 5.53224 C 3.24021 -1.89188 4.65038 C 0.54343 0.49273 3.49102 C 0.21034 1.81496 3.68506 C 0.94478 2.63772 4.56647 C 2.01959 2.11618 5.24623 H 1.40527 5.28606 0.98892 H 1.06649 6.87221 2.81963 H -2.92788 5.44416 3.40495 H -3.80740 3.65863 1.99250 H -1.09130 6.96215 4.02502 H -0.82337 5.79155 -1.26998 H 4.05812 3.69978 -2.89541 H 3.47830 5.91298 -3.74286 H -0.22286 7.74434 -2.61154 H 1.92086 7.81677 -3.84271 H -6.07265 1.02495 -2.24640 H -3.27921 3.48316 -1.75832 H -5.66637 -0.78246 1.62125 H -2.62188 1.16766 2.57535 H 5.09394 -1.10257 -3.49862 H 2.34596 1.40862 -3.88990 H 6.05133 0.02873 0.52862 H 3.70820 2.96929 0.58693 H -2.37981 -1.21977 1.96069 H -2.49984 -0.94396 3.72505 H -3.91163 -1.60365 2.82933 H -4.81320 2.04428 3.45785 H -5.34797 0.34431 3.73331 H -3.91715 0.99888 4.61389 H -5.59403 4.26991 -1.30351 H -4.99522 4.65844 -2.95550 H -6.18164 3.32358 -2.72638 H -2.89386 1.49187 -3.25942 H -4.56484 1.70339 -3.90573 H -3.34390 3.01026 -4.11209 H 4.67514 0.64582 2.35034 H 3.80546 2.14179 2.85266 H 2.97626 0.93270 1.81163 H 6.55661 2.14906 1.37170 H 6.12548 3.37606 0.11632 H 5.64771 3.63264 1.83218 H 2.00314 -1.11385 -3.69053 H 1.83162 -0.40184 -5.32935 H 3.31529 -1.31847 -4.90375 H 4.53635 2.24434 -4.76839 H 4.92980 0.58302 -5.34897 H 3.51773 1.47428 -6.03425 H 6.51164 -5.21315 -1.44295 H 8.24154 -5.54507 -1.11182 H 7.12842 -4.52746 0.89636 H 7.95128 -4.44849 -3.35549 H 6.26494 -2.20911 0.80815 H 5.36154 -3.24430 -0.33289 H 9.55302 -4.02245 0.47637 H 8.73942 -2.62545 1.24925 H 7.13333 -2.10143 -3.49084 H 5.85701 -3.19534 -2.84215 H 8.13379 -0.59052 -0.14854 H 8.43573 -0.56701 -1.90981 H 9.57559 -2.56071 -3.01735 H 10.04145 -3.98610 -2.03614 H 10.18359 -1.88069 -0.67416 H -9.21075 -0.83917 -3.43500 H -10.38922 -2.06926 -2.87942 H -10.59497 0.03449 -1.52206 H -8.12419 -3.10036 -3.21771 H -8.69697 0.75304 -0.04245 H -8.26926 0.83745 -1.77463 H -11.06344 -2.16830 -0.41058 H -10.35970 -1.00357 0.75570 H -6.20664 -2.40709 -1.75601 H -6.75643 -1.07385 -2.80903 H -7.92162 -1.19639 1.41666 H -6.89969 -2.50230 0.72133 H -7.88508 -4.14573 -0.94575 H -9.60909 -4.01277 -1.40995 H -9.25624 -3.25221 0.96060 H -0.80319 -5.86241 -0.97450 H -2.39863 -1.90969 -0.27148 H -4.65346 -2.90141 0.12873 H -3.05094 -6.83329 -0.59789 H -0.22675 -2.06366 -0.68906 H 1.86265 -1.52456 -1.36562 H 3.28538 -2.60194 -1.45577 H 3.28728 -1.29205 0.65336 H 3.19543 -3.03132 0.99879 H 0.76076 -1.25900 1.10409 H 4.09851 0.89542 6.40332 H 4.83226 -1.44370 6.04612 H 3.55115 -2.91691 4.48693 H -0.05145 -0.09652 2.80618 H -0.63133 2.23288 3.14690 H 0.65883 3.67674 4.70183 H 2.59832 2.73386 5.92771 Post TS-6Re ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2839.264198 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2837.737296 M06-2X/6-31G(d,p) Derived free energy in solution = -5317.526110 Number of Imaginary Frequencies = 0 ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C 0.34006 5.25387 2.16346 C -0.68673 4.41641 1.67701 C 0.15156 6.00679 3.32443 C -1.89919 4.33003 2.40685 C -0.53281 3.65105 0.49332 C -2.07734 5.10138 3.56623 C -2.92054 3.47996 1.96873 C -1.05504 5.93569 4.02017 C -1.50541 2.68184 0.16547 C 0.63251 3.83591 -0.42210 C -2.72497 2.63832 0.86775 O -1.31990 1.85610 -0.91572 C -3.83213 1.74855 0.42414 C 1.48835 2.73980 -0.64487 C 0.91484 5.07725 -1.04728 C 2.13421 5.23752 -1.75504 C 0.01240 6.16096 -0.99552 C 3.03724 4.17144 -1.84521 C 2.44153 6.46998 -2.35292 C 2.71591 2.92143 -1.30522 C 3.71619 1.82601 -1.33969 O 1.18612 1.51967 -0.09883 C 0.32974 7.37821 -1.60222 C 1.54224 7.53419 -2.27367 P -0.11363 0.77854 -0.77248 C -4.23050 0.63606 1.21909 C -4.54423 2.04552 -0.77096 C 4.43430 1.50026 -0.15872 C 3.97811 1.11513 -2.54273 C -5.60138 1.20663 -1.16439 C -4.24201 3.28112 -1.62401 C -6.02104 0.11365 -0.38843 C -5.32852 -0.14288 0.80858 C -7.21739 -0.74246 -0.86207 C -3.52961 0.27151 2.53026 C 4.90868 0.05711 -2.52191 C 3.34764 1.51960 -3.87935 C 5.58897 -0.31745 -1.34551 C 5.33699 0.42525 -0.18091 C 6.63128 -1.45825 -1.30317 C 4.29988 2.31489 1.13008 C -3.06818 -1.19319 2.55049 C -4.43907 0.55881 3.73136 C -5.44385 4.23445 -1.66002 C -3.81007 2.88839 -3.04343 C 3.75206 1.45543 2.27195 C 5.63558 2.96143 1.52058 C 2.64282 0.34978 -4.58067 C 4.40515 2.13820 -4.80176 O -0.55923 -0.14575 0.43281 O 0.15525 0.11775 -2.06741 C 7.40411 -4.34695 -1.47586 C 7.29727 -3.62153 -0.11970 C 7.82387 -3.33895 -2.56446 C 6.23479 -2.50665 -0.21598 C 8.66268 -3.00123 0.24599 C 6.76938 -2.21573 -2.66391 C 8.03022 -0.87052 -0.94655 C 9.19177 -2.72521 -2.20205 C 9.08406 -1.99607 -0.84731 C -9.32497 -1.26713 -2.90697 C -9.68080 -0.67203 -1.52735 C -8.09436 -2.18995 -2.77167 C -8.48674 0.15357 -0.99811 C -9.99750 -1.81422 -0.54126 C -6.89282 -1.37167 -2.25134 C -7.57015 -1.90842 0.11992 C -8.40953 -3.32974 -1.78211 C -8.76492 -2.73081 -0.40628 C -1.24254 -5.05700 -0.16345 C -1.16612 -3.70234 -0.51012 C -2.35183 -2.97093 -0.65229 C -3.59095 -3.56217 -0.42893 C -3.64255 -4.90786 -0.07605 C -2.47806 -5.66382 0.05446 C 0.12951 -2.99031 -0.80774 S 1.32675 -3.91179 -1.85809 C 2.43023 -2.47527 -1.62085 C 2.33365 -2.12516 -0.12770 N 0.93234 -2.40022 0.36021 S 0.91867 -3.34725 1.85562 C 2.08494 -2.46901 2.93124 Cl -5.20755 -5.66186 0.20044 O -0.43085 -3.21370 2.40113 O 1.49008 -4.67428 1.59656 C 1.75462 -1.25776 3.62464 C 2.72361 -0.76556 4.56779 C 3.94696 -1.46072 4.75498 C 4.22704 -2.61116 4.05769 C 3.27941 -3.12763 3.14863 C 0.55945 -0.51165 3.44480 C 0.33957 0.65131 4.14893 C 1.28550 1.12675 5.08414 C 2.45042 0.42663 5.29038 H 1.29715 5.32086 1.66336 H 0.94599 6.64598 3.68762 H -3.00332 5.05106 4.12690 H -3.86679 3.45599 2.49569 H -1.19560 6.52272 4.91857 H -0.94546 6.07322 -0.50013 H 3.99137 4.30770 -2.34144 H 3.37453 6.60815 -2.88651 H -0.36908 8.20337 -1.55344 H 1.78295 8.48071 -2.74026 H -6.12422 1.43155 -2.08203 H -3.40940 3.87375 -1.19860 H -5.63490 -0.95365 1.44692 H -2.61181 0.87669 2.66505 H 5.10691 -0.45483 -3.44790 H 2.56501 2.29024 -3.73100 H 5.87233 0.18372 0.72508 H 3.58924 3.15590 1.00713 H -2.44858 -1.40919 1.65939 H -2.45676 -1.38338 3.45786 H -3.92361 -1.89939 2.56839 H -4.77569 1.61599 3.71774 H -5.33482 -0.09791 3.72045 H -3.88438 0.38502 4.67821 H -5.74726 4.50052 -0.62474 H -5.17014 5.17073 -2.19197 H -6.31056 3.77725 -2.18200 H -2.96337 2.17138 -3.00301 H -4.64510 2.42189 -3.60693 H -3.47394 3.78936 -3.59982 H 4.46717 0.65507 2.55518 H 3.56259 2.09043 3.16311 H 2.79255 0.98727 1.96919 H 6.39268 2.19788 1.79692 H 6.02596 3.56546 0.67366 H 5.48986 3.63771 2.39002 H 1.87422 -0.08767 -3.91793 H 2.12899 0.71393 -5.49599 H 3.35624 -0.44451 -4.88205 H 4.90131 2.99315 -4.29544 H 5.17853 1.39100 -5.08019 H 3.92775 2.51669 -5.73082 H 6.42645 -4.80731 -1.73976 H 8.15088 -5.16854 -1.40979 H 6.99925 -4.34974 0.66594 H 7.90113 -3.86239 -3.54231 H 6.13030 -2.03861 0.78541 H 5.25471 -2.96182 -0.46318 H 9.42923 -3.80140 0.34175 H 8.59557 -2.48726 1.23014 H 7.08603 -1.51471 -3.46785 H 5.79356 -2.66105 -2.95959 H 8.00208 -0.32890 0.02318 H 8.34168 -0.13460 -1.72096 H 9.51167 -2.01229 -2.99359 H 9.96364 -3.52394 -2.14398 H 10.07113 -1.55679 -0.58513 H -9.10992 -0.44956 -3.62980 H -10.18881 -1.84299 -3.30601 H -10.57096 -0.01343 -1.62704 H -7.84522 -2.62232 -3.76517 H -8.74644 0.59651 -0.01089 H -8.31181 0.99915 -1.69651 H -10.86960 -2.40068 -0.90542 H -10.27134 -1.39483 0.45186 H -5.99988 -2.02924 -2.17469 H -6.65271 -0.58813 -3.00120 H -7.83429 -1.50294 1.12209 H -6.70245 -2.59097 0.24538 H -7.53123 -4.00594 -1.68786 H -9.25862 -3.93935 -2.16215 H -8.99191 -3.55298 0.30696 H -0.33373 -5.63712 -0.04534 H -2.30810 -1.92250 -0.92949 H -4.50045 -2.98596 -0.53114 H -2.53723 -6.71156 0.32604 H -0.11298 -2.09728 -1.38788 H 2.07241 -1.64531 -2.22942 H 3.44765 -2.73129 -1.91516 H 2.56598 -1.07096 0.04746 H 3.03767 -2.73446 0.43867 H 0.01581 -0.97305 0.52289 H 4.66413 -1.06155 5.46708 H 5.16380 -3.13735 4.20871 H 3.47138 -4.05900 2.62857 H -0.18841 -0.85918 2.75124 H -0.57769 1.20776 3.98551 H 1.09078 2.04229 5.63425 H 3.19148 0.78149 6.00113 TS-7Si ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2839.242550 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2837.719334 M06-2X/6-31G(d,p) Derived free energy = -5317.488164 M06-2X/6-31G(d,p) Derived free energy in solution = -5317.498770 Number of Imaginary Frequencies = 1 (-117.97) ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C 0.31780 4.89331 1.68319 C -0.72982 4.01680 1.33126 C 0.21935 5.69220 2.82438 C -1.87494 3.94876 2.16475 C -0.65885 3.18909 0.18418 C -1.96397 4.76691 3.30167 C -2.91978 3.07263 1.84605 C -0.91909 5.63263 3.62845 C -1.63193 2.19302 -0.01172 C 0.40919 3.34355 -0.84154 C -2.80471 2.19502 0.76184 O -1.49304 1.29605 -1.03832 C -3.96169 1.34329 0.39140 C 1.30402 2.27623 -1.04083 C 0.56695 4.53685 -1.59004 C 1.71103 4.69316 -2.41396 C -0.38891 5.57396 -1.54958 C 2.67654 3.68084 -2.46789 C 1.89096 5.87663 -3.14711 C 2.48633 2.48319 -1.77089 C 3.60425 1.51676 -1.67381 O 1.11212 1.08890 -0.38343 C -0.19926 6.74203 -2.29138 C 0.93822 6.89466 -3.08435 P -0.25334 0.22540 -0.83827 C -4.30226 0.20870 1.17533 C -4.78310 1.71167 -0.70777 C 3.86983 0.60335 -2.72585 C 4.43618 1.53081 -0.52375 C -5.92375 0.94347 -0.99476 C -4.49321 2.94030 -1.57500 C -6.31772 -0.14147 -0.19354 C -5.48763 -0.49333 0.88809 C -7.62690 -0.89180 -0.52426 C -3.42524 -0.26860 2.33257 C 5.48194 0.59932 -0.42524 C 4.23989 2.53633 0.61350 C 5.76133 -0.32271 -1.44717 C 4.95393 -0.28684 -2.60184 C 6.94048 -1.30637 -1.27675 C 3.02984 0.57591 -4.00292 C -3.02737 -1.74307 2.17713 C -4.11597 -0.03092 3.67967 C -5.64166 3.95556 -1.50453 C -4.20176 2.53658 -3.02581 C 2.49259 -0.83036 -4.30469 C 3.83546 1.11625 -5.18933 C 5.49515 3.39119 0.83300 C 3.82392 1.82412 1.90209 O -0.49039 -0.60007 0.43055 O -0.06492 -0.46249 -2.14866 C 9.23577 -2.27698 0.36413 C 9.46317 -1.46508 -0.92920 C 7.94005 -3.10624 0.23401 C 8.27219 -0.50642 -1.15254 C 9.58287 -2.42924 -2.12692 C 6.74211 -2.15765 0.01702 C 7.09258 -2.29690 -2.47681 C 8.05878 -4.06726 -0.96559 C 8.28459 -3.25217 -2.25476 C -9.12737 -3.36126 -1.30518 C -8.83782 -2.23782 -2.32105 C -9.26601 -2.75423 0.10593 C -7.52032 -1.52556 -1.94398 C -9.99680 -1.21761 -2.30579 C -7.95369 -2.03730 0.48853 C -8.82773 0.10462 -0.50383 C -10.42772 -1.74073 0.12187 C -10.13853 -0.61509 -0.89102 C -1.50917 -3.21092 -1.26349 C -0.77759 -3.94588 -0.30062 C -1.46117 -4.79167 0.60220 C -2.82865 -4.97853 0.49062 C -3.52181 -4.29145 -0.51276 C -2.88126 -3.39152 -1.37002 C 0.65585 -3.90324 -0.23225 S 1.59502 -3.56951 -1.63619 C 3.07931 -3.00378 -0.74802 C 2.65367 -1.80564 0.13241 N 1.46534 -2.12882 0.92480 S 1.70386 -2.74232 2.48772 C 2.51484 -1.46863 3.47498 Cl -5.23731 -4.56684 -0.68654 O 0.36496 -3.00877 3.01639 O 2.66678 -3.85005 2.33816 C 1.84559 -0.27265 3.89751 C 2.58557 0.60537 4.76505 C 3.91230 0.27315 5.14751 C 4.51852 -0.87578 4.70011 C 3.80933 -1.75903 3.85815 C 0.53565 0.11345 3.50356 C -0.00436 1.29820 3.95476 C 0.71779 2.15709 4.81212 C 1.98805 1.81442 5.20873 H 1.22359 4.95287 1.09398 H 1.03087 6.35813 3.08792 H -2.83668 4.72905 3.94280 H -3.82388 3.06553 2.44408 H -0.98944 6.25490 4.51116 H -1.29191 5.48492 -0.95993 H 3.58961 3.82881 -3.03385 H 2.76695 6.01303 -3.77025 H -0.93900 7.53126 -2.25293 H 1.08043 7.80338 -3.65487 H -6.53113 1.22025 -1.84358 H -3.59664 3.48489 -1.22095 H -5.74709 -1.32080 1.52699 H -2.47365 0.29508 2.35359 H 6.09737 0.60748 0.46180 H 3.42962 3.25636 0.38436 H 5.15033 -0.95454 -3.42360 H 2.13652 1.22574 -3.90080 H -2.60474 -1.91689 1.16799 H -2.25409 -2.00807 2.92871 H -3.89429 -2.42093 2.32128 H -4.38053 1.04170 3.78966 H -5.04182 -0.63812 3.76711 H -3.43152 -0.30504 4.51083 H -5.84941 4.21940 -0.44538 H -5.35970 4.88511 -2.04393 H -6.56924 3.55449 -1.96407 H -3.37447 1.79595 -3.05601 H -5.09705 2.09343 -3.51031 H -3.89001 3.42718 -3.61235 H 2.03078 -1.26420 -3.39654 H 1.71812 -0.77737 -5.09938 H 3.29728 -1.51132 -4.65244 H 4.18828 2.14671 -4.97105 H 4.71673 0.47369 -5.40009 H 3.19752 1.15328 -6.09813 H 5.79818 3.87152 -0.12195 H 5.28224 4.19333 1.57176 H 6.34171 2.78382 1.21584 H 2.90808 1.22427 1.71852 H 3.59774 2.57072 2.69284 H 4.62646 1.15034 2.26883 H 9.16217 -1.59057 1.23626 H 10.10114 -2.95164 0.54580 H 10.40071 -0.87495 -0.83537 H 7.78237 -3.69474 1.16407 H 8.44281 0.09277 -2.07457 H 8.23219 0.20882 -0.30320 H 10.45138 -3.10899 -1.98287 H 9.76353 -1.85434 -3.06179 H 5.81030 -2.75554 -0.05698 H 6.64134 -1.51530 0.91697 H 7.26733 -1.73667 -3.42221 H 6.16594 -2.90066 -2.59974 H 7.13321 -4.67734 -1.05784 H 8.90562 -4.77063 -0.80697 H 8.37016 -3.94543 -3.11975 H -8.30475 -4.10930 -1.31970 H -10.06346 -3.89347 -1.58369 H -8.74363 -2.67566 -3.33864 H -9.47281 -3.56491 0.83815 H -7.30685 -0.75288 -2.71311 H -6.67942 -2.25254 -1.97440 H -10.94547 -1.71678 -2.60234 H -9.80258 -0.41003 -3.04556 H -8.05757 -1.62502 1.51705 H -7.13628 -2.78850 0.50394 H -8.67159 0.94356 -1.21425 H -8.93205 0.55300 0.50924 H -10.54718 -1.31376 1.14194 H -11.38136 -2.25077 -0.13805 H -10.97791 0.11392 -0.88192 H -1.00820 -2.46528 -1.87976 H -0.90546 -5.30522 1.37990 H -3.35997 -5.64182 1.16262 H -3.45626 -2.83207 -2.09854 H 1.14291 -4.48077 0.54571 H 3.80825 -2.71103 -1.50562 H 3.48409 -3.81215 -0.13675 H 2.40514 -0.94578 -0.49023 H 3.49733 -1.52399 0.77290 H 0.58930 -1.42775 0.78064 H 4.44742 0.95741 5.80045 H 5.53485 -1.11751 4.99355 H 4.26428 -2.68312 3.52214 H -0.04321 -0.50385 2.83014 H -1.00452 1.57936 3.64681 H 0.26841 3.08581 5.15046 H 2.56169 2.46661 5.86143 Pre TS-7Si ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2839.243570 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2837.720622 M06-2X/6-31G(d,p) Derived free energy in solution = -5317.500858 Number of Imaginary Frequencies = 0 ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C 0.34337 4.86044 1.63484 C -0.70740 3.98786 1.28208 C 0.24676 5.66070 2.77530 C -1.85233 3.92346 2.11570 C -0.64011 3.16093 0.13379 C -1.93953 4.74266 3.25208 C -2.89764 3.04748 1.79974 C -0.89254 5.60592 3.57839 C -1.61831 2.17185 -0.06632 C 0.42953 3.31067 -0.89011 C -2.78642 2.17039 0.71480 O -1.48090 1.28085 -1.09821 C -3.94422 1.31608 0.35636 C 1.32223 2.24058 -1.09013 C 0.59755 4.50883 -1.62865 C 1.75315 4.67105 -2.43452 C -0.35856 5.54603 -1.59387 C 2.72070 3.66067 -2.47824 C 1.94275 5.85889 -3.15806 C 2.51875 2.45684 -1.79482 C 3.63418 1.48799 -1.69192 O 1.12557 1.04705 -0.44380 C -0.15930 6.71864 -2.32585 C 0.98861 6.87609 -3.10271 P -0.25749 0.19010 -0.87387 C -4.26811 0.17725 1.14085 C -4.79324 1.69680 -0.71679 C 3.93052 0.60593 -2.76260 C 4.43109 1.46573 -0.51654 C -5.95056 0.94232 -0.97177 C -4.51481 2.92492 -1.58809 C -6.32758 -0.14651 -0.16761 C -5.46500 -0.51617 0.88229 C -7.65827 -0.87627 -0.45542 C -3.36152 -0.31219 2.27021 C 5.47682 0.53404 -0.41778 C 4.19874 2.43261 0.64759 C 5.78461 -0.35877 -1.45752 C 5.00602 -0.29343 -2.63058 C 6.96580 -1.34014 -1.28713 C 3.13533 0.62382 -4.06881 C -2.98358 -1.79034 2.09696 C -4.01023 -0.07421 3.63799 C -5.64699 3.95477 -1.47847 C -4.27337 2.52211 -3.04816 C 2.56764 -0.76011 -4.41110 C 3.99644 1.15867 -5.21855 C 5.44291 3.28612 0.92695 C 3.75326 1.67899 1.90382 O -0.50381 -0.61404 0.39475 O -0.07946 -0.50751 -2.18721 C 9.22892 -2.34241 0.37909 C 9.48082 -1.49114 -0.88397 C 7.94338 -3.17685 0.19335 C 8.28814 -0.53497 -1.10735 C 9.63637 -2.41823 -2.10656 C 6.74299 -2.23140 -0.02470 C 7.15384 -2.29362 -2.51172 C 8.09868 -4.10103 -1.03080 C 8.34804 -3.24637 -2.28964 C -9.22319 -3.31181 -1.21683 C -8.96631 -2.17098 -2.22194 C -9.28972 -2.73271 0.21102 C -7.62452 -1.48135 -1.89143 C -10.11071 -1.13812 -2.13311 C -7.95270 -2.03898 0.54770 C -8.84398 0.13333 -0.36070 C -10.43670 -1.70617 0.30069 C -10.18003 -0.56314 -0.70161 C -1.61869 -3.19552 -1.45134 C -0.88930 -3.95296 -0.49738 C -1.57910 -4.80799 0.39790 C -2.94481 -4.98773 0.28034 C -3.63299 -4.28415 -0.71749 C -2.98909 -3.36932 -1.55973 C 0.52726 -3.89219 -0.40222 S 1.51255 -3.32605 -1.64916 C 3.02176 -2.94395 -0.70191 C 2.75110 -1.74079 0.24036 N 1.60329 -1.96495 1.09657 S 1.78418 -2.68706 2.57714 C 2.53400 -1.47003 3.67523 Cl -5.34453 -4.55316 -0.89798 O 0.43494 -3.00980 3.05043 O 2.77049 -3.76932 2.38876 C 1.85766 -0.26009 4.04163 C 2.55863 0.63038 4.92676 C 3.85475 0.28644 5.39609 C 4.46371 -0.88470 5.01548 C 3.79534 -1.77277 4.14377 C 0.57340 0.12818 3.57000 C 0.02315 1.32970 3.95863 C 0.71079 2.20509 4.82801 C 1.95311 1.85846 5.30316 H 1.25005 4.91642 1.04677 H 1.06043 6.32385 3.03912 H -2.81212 4.70705 3.89345 H -3.79949 3.03963 2.40116 H -0.96139 6.22884 4.46078 H -1.26932 5.45314 -1.01678 H 3.64294 3.81345 -3.02798 H 2.82736 5.99938 -3.76800 H -0.89970 7.50751 -2.29244 H 1.13802 7.78810 -3.66612 H -6.58492 1.23429 -1.79539 H -3.59996 3.45588 -1.26119 H -5.70968 -1.34823 1.52106 H -2.40437 0.24408 2.26664 H 6.06800 0.51696 0.48550 H 3.39118 3.15581 0.41933 H 5.22274 -0.94038 -3.46379 H 2.25818 1.29791 -3.98923 H -2.61239 -1.96953 1.06841 H -2.17770 -2.06135 2.81108 H -3.84846 -2.46063 2.28317 H -4.25754 1.00095 3.76199 H -4.94100 -0.67007 3.74843 H -3.30567 -0.36220 4.44741 H -5.81779 4.21761 -0.41247 H -5.36978 4.88243 -2.02355 H -6.59372 3.56752 -1.90987 H -3.45506 1.77290 -3.10515 H -5.18803 2.08954 -3.50530 H -3.97061 3.41083 -3.64219 H 2.02757 -1.17375 -3.53778 H 1.85075 -0.67719 -5.25573 H 3.36751 -1.47123 -4.70510 H 4.37942 2.17069 -4.96716 H 4.85968 0.48878 -5.41803 H 3.38847 1.23832 -6.14498 H 5.76843 3.79772 -0.00403 H 5.20617 4.06357 1.68463 H 6.28233 2.67084 1.31290 H 2.84360 1.08292 1.68214 H 3.50549 2.40120 2.71043 H 4.54786 0.99602 2.27133 H 9.12891 -1.68260 1.26895 H 10.09506 -3.01580 0.56178 H 10.41118 -0.89734 -0.75029 H 7.76832 -3.79382 1.10159 H 8.47598 0.09269 -2.00682 H 8.22260 0.15435 -0.23838 H 10.50664 -3.09561 -1.96206 H 9.83445 -1.81437 -3.01939 H 5.81906 -2.83536 -0.14034 H 6.61426 -1.61699 0.89105 H 7.34621 -1.70451 -3.43592 H 6.23459 -2.89989 -2.67352 H 7.18085 -4.71536 -1.16314 H 8.94749 -4.80216 -0.87271 H 8.45955 -3.91294 -3.17245 H -8.41174 -4.06895 -1.28416 H -10.17762 -3.82723 -1.46275 H -8.92396 -2.58874 -3.25138 H -9.47309 -3.55595 0.93543 H -7.43825 -0.69583 -2.65436 H -6.79448 -2.21572 -1.97626 H -11.07806 -1.62022 -2.39558 H -9.94056 -0.31779 -2.86474 H -8.00669 -1.64702 1.58793 H -7.14327 -2.79862 0.51146 H -8.70805 0.98450 -1.06093 H -8.89665 0.56230 0.66472 H -10.50405 -1.29902 1.33356 H -11.40758 -2.19961 0.07474 H -11.00894 0.17519 -0.63932 H -1.11389 -2.42638 -2.03775 H -1.02620 -5.32839 1.17323 H -3.48277 -5.65341 0.94446 H -3.56434 -2.79160 -2.27366 H 1.01536 -4.35267 0.44997 H 3.78286 -2.70666 -1.44858 H 3.32860 -3.81825 -0.12524 H 2.55040 -0.83994 -0.34066 H 3.66526 -1.57299 0.82235 H 0.72094 -1.36924 0.91044 H 4.36265 0.97801 6.06304 H 5.45524 -1.13646 5.37790 H 4.26026 -2.70310 3.83945 H 0.01666 -0.50485 2.89216 H -0.95760 1.60727 3.59049 H 0.25681 3.14830 5.11643 H 2.49760 2.52185 5.96962 Post TS-7Si ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2839.271760 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2837.744998 M06-2X/6-31G(d,p) Derived free energy in solution = -5317.528312 Number of Imaginary Frequencies = 0 ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C 0.32983 4.88052 1.81438 C -0.71663 3.99467 1.48212 C 0.28590 5.61488 3.00138 C -1.80464 3.85275 2.38038 C -0.69493 3.22350 0.29448 C -1.83999 4.60716 3.56341 C -2.85083 2.97306 2.07685 C -0.79654 5.48152 3.87120 C -1.65377 2.20740 0.11053 C 0.33198 3.42895 -0.76322 C -2.78525 2.15681 0.94206 O -1.54446 1.33244 -0.94264 C -3.96152 1.33073 0.57487 C 1.23891 2.38540 -1.00616 C 0.43819 4.63366 -1.49988 C 1.53658 4.81322 -2.38085 C -0.52473 5.65847 -1.39311 C 2.51438 3.81548 -2.49284 C 1.66318 6.00748 -3.10734 C 2.38023 2.61280 -1.79060 C 3.53751 1.69819 -1.68120 O 1.06715 1.18193 -0.37298 C -0.38803 6.83762 -2.12912 C 0.70313 7.01292 -2.98079 P -0.24879 0.34314 -0.90495 C -4.25295 0.13267 1.27920 C -4.85089 1.78811 -0.43418 C 3.79037 0.70746 -2.66440 C 4.40008 1.82203 -0.56200 C -6.00759 1.04145 -0.71462 C -4.61225 3.08597 -1.21158 C -6.34213 -0.11972 0.00232 C -5.44856 -0.55467 0.99970 C -7.66063 -0.85722 -0.32011 C -3.31141 -0.42984 2.34255 C 5.43236 0.88810 -0.39041 C 4.25289 2.95529 0.45844 C 5.69029 -0.12159 -1.33234 C 4.87953 -0.16817 -2.48497 C 6.84255 -1.11635 -1.07306 C 2.95600 0.61188 -3.94229 C -2.93495 -1.89013 2.05598 C -3.91833 -0.28928 3.74232 C -5.75401 4.08709 -0.99081 C -4.40513 2.80401 -2.70474 C 2.49193 -0.82342 -4.24033 C 3.74076 1.17991 -5.12935 C 5.53002 3.80159 0.54533 C 3.85961 2.40825 1.82973 O -0.50611 -0.57776 0.35803 O -0.05582 -0.30025 -2.22006 C 9.06442 -2.03549 0.69226 C 9.34994 -1.31867 -0.64545 C 7.74894 -2.83607 0.58091 C 8.19366 -0.34536 -0.96694 C 9.47394 -2.36386 -1.77229 C 6.58658 -1.87106 0.26794 C 6.99868 -2.18749 -2.20107 C 7.87128 -3.87790 -0.54896 C 8.15622 -3.15745 -1.88250 C -9.17919 -3.25456 -1.27370 C -8.98385 -2.01479 -2.16937 C -9.22016 -2.81802 0.20475 C -7.65261 -1.32019 -1.80889 C -10.15287 -1.03004 -1.95023 C -7.89352 -2.12027 0.57198 C -8.86927 0.10287 -0.09720 C -10.39145 -1.83940 0.42425 C -10.19544 -0.59759 -0.46847 C -1.32582 -3.20179 -1.43683 C -0.72559 -3.93228 -0.40197 C -1.52201 -4.76650 0.39283 C -2.88929 -4.89259 0.15671 C -3.46042 -4.16687 -0.88610 C -2.69459 -3.31084 -1.67645 C 0.76558 -3.92112 -0.15122 S 1.72246 -4.18165 -1.71412 C 3.13700 -3.23047 -1.06593 C 2.47110 -2.10060 -0.28801 N 1.33092 -2.65346 0.51378 S 1.79601 -3.13261 2.16126 C 2.69982 -1.75165 2.90503 Cl -5.17676 -4.35072 -1.21854 O 0.52757 -3.33721 2.86330 O 2.75309 -4.24499 2.04601 C 2.06475 -0.59655 3.47193 C 2.90913 0.29714 4.22123 C 4.29424 0.01984 4.36075 C 4.86359 -1.08456 3.77520 C 4.05511 -1.98434 3.05143 C 0.68699 -0.27123 3.35167 C 0.18672 0.88175 3.91747 C 1.01846 1.76502 4.64030 C 2.35119 1.47025 4.79553 H 1.19437 4.99665 1.17397 H 1.09647 6.28798 3.24914 H -2.66966 4.51346 4.25405 H -3.72014 2.91971 2.72240 H -0.82508 6.05451 4.78896 H -1.39138 5.55172 -0.75374 H 3.40118 3.98628 -3.09292 H 2.50363 6.16258 -3.77350 H -1.13262 7.61813 -2.04001 H 0.80435 7.93029 -3.54621 H -6.67188 1.39186 -1.49049 H -3.69590 3.60339 -0.86715 H -5.66620 -1.43651 1.57837 H -2.35741 0.12977 2.34460 H 6.05384 0.96396 0.48939 H 3.45088 3.66302 0.17028 H 5.07757 -0.89085 -3.25818 H 2.03081 1.21744 -3.84796 H -2.59197 -1.99150 1.00740 H -2.11011 -2.21001 2.72664 H -3.79212 -2.57620 2.21785 H -4.16135 0.77435 3.94811 H -4.84574 -0.89298 3.83799 H -3.19002 -0.63204 4.50817 H -5.90070 4.26028 0.09687 H -5.50240 5.05974 -1.46533 H -6.70661 3.72268 -1.42907 H -3.57592 2.07756 -2.84232 H -5.32487 2.39108 -3.16985 H -4.13419 3.74227 -3.23450 H 2.05057 -1.28773 -3.33752 H 1.71636 -0.81013 -5.03560 H 3.32943 -1.46108 -4.59244 H 4.02994 2.23293 -4.92571 H 4.66124 0.58660 -5.31700 H 3.11286 1.16398 -6.04573 H 5.81097 4.16802 -0.46523 H 5.35614 4.68405 1.19771 H 6.37709 3.22049 0.96624 H 2.93747 1.79559 1.73902 H 3.65279 3.24458 2.53126 H 4.67341 1.78473 2.25235 H 8.98759 -1.29025 1.51444 H 9.90460 -2.71973 0.94306 H 10.30131 -0.74917 -0.56411 H 7.54872 -3.35590 1.54321 H 8.40487 0.18413 -1.92257 H 8.15642 0.42711 -0.16979 H 10.31800 -3.05586 -1.55827 H 9.69639 -1.85823 -2.73768 H 5.63623 -2.44158 0.20899 H 6.48465 -1.16338 1.11740 H 7.21002 -1.69467 -3.17613 H 6.06320 -2.77712 -2.31020 H 6.93049 -4.46640 -0.62725 H 8.69211 -4.59253 -0.31981 H 8.24472 -3.90918 -2.69686 H -8.34864 -3.97616 -1.43547 H -10.12554 -3.77298 -1.54333 H -8.96016 -2.32976 -3.23534 H -9.35980 -3.71240 0.85029 H -7.51101 -0.46036 -2.49750 H -6.80579 -2.01759 -1.98675 H -11.11401 -1.51357 -2.23215 H -10.02692 -0.13847 -2.60321 H -7.93007 -1.83294 1.64654 H -7.06347 -2.84738 0.44057 H -8.77502 1.02076 -0.71545 H -8.90372 0.42969 0.96594 H -10.43962 -1.53611 1.49328 H -11.35474 -2.33754 0.17719 H -11.04201 0.10604 -0.31270 H -0.73296 -2.53885 -2.05814 H -1.07111 -5.32374 1.20841 H -3.50114 -5.54624 0.76762 H -3.15880 -2.74345 -2.47496 H 1.00332 -4.75904 0.50500 H 3.71196 -2.84770 -1.91018 H 3.76928 -3.85706 -0.43400 H 2.04691 -1.37583 -0.98375 H 3.15779 -1.56724 0.37337 H 0.10627 -1.36611 0.44062 H 4.90355 0.71309 4.93416 H 5.92489 -1.28502 3.87787 H 4.48515 -2.88610 2.63330 H 0.02354 -0.93112 2.81337 H -0.86694 1.11722 3.81781 H 0.60071 2.66902 5.07286 H 3.00662 2.13615 5.34973 TS-6Si ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2839.238241 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2837.711941 M06-2X/6-31G(d,p) Derived free energy = -5317.486204 M06-2X/6-31G(d,p) Derived free energy in solution = -5317.496343 Number of Imaginary Frequencies = 1 (-161.01) ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C -0.28987 6.03261 1.76540 C -1.16145 5.05195 1.24246 C -0.76185 7.00440 2.65053 C -2.51234 5.04741 1.67050 C -0.72237 4.07166 0.31326 C -2.97439 6.03634 2.55370 C -3.38366 4.05146 1.22139 C -2.10154 7.01151 3.03696 C -1.57722 2.99386 -0.01288 C 0.61936 4.15301 -0.33745 C -2.91755 3.00414 0.41844 O -1.16223 2.01802 -0.88475 C -3.85102 1.90639 0.05378 C 1.50978 3.07238 -0.17726 C 1.03117 5.29091 -1.07845 C 2.38612 5.40504 -1.47869 C 0.13023 6.31745 -1.43522 C 3.28964 4.37762 -1.18843 C 2.82066 6.54662 -2.17105 C 2.85358 3.19252 -0.58313 C 3.82532 2.08601 -0.36748 O 1.09915 1.95353 0.50018 C 0.57561 7.44291 -2.13193 C 1.91772 7.56097 -2.49193 P 0.04663 1.01871 -0.34618 C -4.33729 1.78647 -1.27726 C -4.31855 1.01074 1.05537 C 4.25143 1.75743 0.94945 C 4.38594 1.39206 -1.48039 C -5.26457 0.03124 0.70976 C -3.84745 1.08542 2.51023 C -5.73515 -0.12687 -0.60359 C -5.24775 0.75745 -1.58475 C -6.78025 -1.22394 -0.90788 C -3.96124 2.78185 -2.37884 C 5.36349 0.40450 -1.25073 C 4.01218 1.72269 -2.93103 C 5.78495 0.05735 0.04605 C 5.19315 0.73002 1.12735 C 6.87925 -1.00004 0.31802 C 3.77603 2.52422 2.18691 C -5.19416 3.55523 -2.86471 C -3.25393 2.08701 -3.55092 C -3.23884 -0.24056 2.97805 C -4.99398 1.50932 3.43698 C 3.05159 1.59811 3.17382 C 4.94418 3.24706 2.87057 C 3.50434 0.49464 -3.70060 C 5.20069 2.35773 -3.66550 O -0.50940 0.04393 0.68278 O 0.66619 0.46447 -1.59817 C 9.70192 -1.99517 0.14069 C 8.56295 -2.66825 -0.65063 C 9.13596 -1.40011 1.44526 C 7.48147 -1.61950 -0.98637 C 7.93955 -3.79640 0.19642 C 8.05676 -0.34781 1.10823 C 6.28328 -2.16265 1.16824 C 8.50929 -2.52542 2.29686 C 7.37281 -3.20480 1.50262 C -7.64541 -3.75915 -2.24851 C -8.23256 -2.39428 -2.66077 C -7.27014 -3.72486 -0.75341 C -7.18487 -1.28686 -2.41689 C -9.49396 -2.09937 -1.82376 C -6.21521 -2.62381 -0.51300 C -8.07492 -0.95164 -0.08317 C -8.52857 -3.42616 0.08936 C -9.11984 -2.06251 -0.32817 C 2.30603 -2.43841 -1.79057 C 1.11336 -3.09378 -2.15905 C 1.15970 -4.43976 -2.57111 C 2.37565 -5.10264 -2.65941 C 3.54853 -4.41939 -2.31956 C 3.52347 -3.09476 -1.88045 C -0.09801 -2.30423 -2.10085 S -1.50649 -2.68981 -3.04575 C -2.59475 -1.66529 -1.99715 C -2.47303 -2.23441 -0.57039 N -1.05188 -2.31678 -0.20353 S -0.56661 -3.70418 0.70920 C -1.45622 -3.64677 2.27603 Cl 5.08495 -5.24949 -2.43940 O -1.07287 -4.85881 -0.04184 O 0.86333 -3.52074 0.94493 C -1.05446 -2.80707 3.36813 C -1.80328 -2.94412 4.59009 C -2.89159 -3.85270 4.65844 C -3.25069 -4.62269 3.57812 C -2.51751 -4.52584 2.37726 C -0.00217 -1.85152 3.32748 C 0.29662 -1.09417 4.43846 C -0.42231 -1.24655 5.64489 C -1.45346 -2.15232 5.71560 H 0.76081 6.04833 1.50868 H -0.08463 7.75311 3.04094 H -4.00794 6.04781 2.87935 H -4.42191 4.06121 1.53257 H -2.46197 7.76762 3.72248 H -0.92184 6.25336 -1.19142 H 4.33122 4.47975 -1.46890 H 3.85627 6.64932 -2.47325 H -0.12389 8.22565 -2.39578 H 2.25725 8.43618 -3.03067 H -5.63900 -0.62063 1.48464 H -3.04136 1.83551 2.63280 H -5.59194 0.68171 -2.60242 H -3.25775 3.55061 -2.00400 H 5.80105 -0.07841 -2.10805 H 3.18131 2.45400 -2.97184 H 5.49652 0.47843 2.13255 H 3.05543 3.32003 1.91814 H -5.69855 4.04392 -2.00364 H -4.88804 4.34724 -3.58128 H -5.91935 2.88575 -3.37330 H -2.36255 1.53421 -3.18992 H -3.92908 1.37564 -4.07063 H -2.91114 2.84387 -4.28836 H -2.44066 -0.55562 2.27892 H -2.78692 -0.11093 3.98393 H -3.99868 -1.04716 3.04074 H -5.43192 2.46927 3.09207 H -5.79575 0.74124 3.46156 H -4.61355 1.65418 4.47070 H 3.75094 0.87120 3.63738 H 2.58464 2.19786 3.98402 H 2.24945 1.03445 2.65366 H 5.68077 2.52771 3.28618 H 5.45971 3.90770 2.14091 H 4.56528 3.87876 3.70237 H 2.61196 0.07439 -3.20231 H 3.20351 0.79031 -4.72844 H 4.27907 -0.29520 -3.78309 H 5.58060 3.23450 -3.10092 H 6.03031 1.62990 -3.78981 H 4.88445 2.70608 -4.67194 H 10.16986 -1.19346 -0.47207 H 10.49463 -2.73956 0.37432 H 8.97006 -3.09572 -1.59281 H 9.95797 -0.91736 2.01740 H 6.69189 -2.11595 -1.58807 H 7.93922 -0.82381 -1.61559 H 8.70793 -4.56602 0.42940 H 7.12972 -4.29937 -0.37528 H 7.70695 0.10405 2.06017 H 8.50877 0.47257 0.50743 H 5.45409 -2.65525 0.61517 H 5.85550 -1.78422 2.12110 H 8.11153 -2.10665 3.24742 H 9.28565 -3.27542 2.56486 H 6.92945 -4.01996 2.11501 H -6.74610 -3.98784 -2.86192 H -8.38853 -4.56522 -2.43580 H -8.50205 -2.41860 -3.73915 H -6.85066 -4.71052 -0.45559 H -7.62085 -0.31601 -2.74206 H -6.29154 -1.49302 -3.04793 H -10.26228 -2.88303 -2.00454 H -9.93555 -1.12546 -2.12982 H -5.91373 -2.65525 0.55531 H -5.30972 -2.85125 -1.11290 H -8.50507 0.03485 -0.36621 H -7.85673 -0.91011 1.00533 H -8.26787 -3.41304 1.17058 H -9.28400 -4.22878 -0.05955 H -10.03023 -1.85386 0.27492 H 2.25234 -1.41046 -1.44546 H 0.24033 -4.96727 -2.80215 H 2.42431 -6.13752 -2.97720 H 4.44003 -2.58832 -1.61468 H 0.06060 -1.23373 -1.92148 H -3.61350 -1.73686 -2.38078 H -2.26842 -0.62391 -2.03591 H -2.91820 -3.23019 -0.53401 H -2.99192 -1.57431 0.12878 H -0.71314 -1.35907 0.22262 H -3.44166 -3.92853 5.59261 H -4.08256 -5.31638 3.64278 H -2.76201 -5.16016 1.53358 H 0.55811 -1.69474 2.41732 H 1.09560 -0.36327 4.38134 H -0.16478 -0.64046 6.50808 H -2.02598 -2.27248 6.63113 Pre TS-6Si ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2839.240690 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2837.716936 M06-2X/6-31G(d,p) Derived free energy in solution = -5317.499257 Number of Imaginary Frequencies = 0 ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C -0.30956 6.00751 1.76385 C -1.17735 5.01563 1.25745 C -0.78589 6.99237 2.63196 C -2.52982 5.01480 1.68087 C -0.73384 4.02261 0.34554 C -2.99602 6.01640 2.54740 C -3.40057 4.01588 1.23504 C -2.12628 7.00149 3.01661 C -1.58579 2.94270 0.02893 C 0.60199 4.09969 -0.31728 C -2.93236 2.96250 0.44064 O -1.14980 1.94934 -0.81091 C -3.87679 1.88628 0.04003 C 1.50174 3.02570 -0.15240 C 0.99408 5.22500 -1.08834 C 2.34084 5.33870 -1.51503 C 0.08073 6.23849 -1.45197 C 3.25504 4.32247 -1.22124 C 2.75652 6.46808 -2.23822 C 2.83759 3.14882 -0.58200 C 3.82239 2.05548 -0.36222 O 1.12192 1.92421 0.57035 C 0.50723 7.35177 -2.17943 C 1.84229 7.47040 -2.56425 P 0.01916 0.95485 -0.17433 C -4.32583 1.78998 -1.30655 C -4.39797 0.99445 1.01890 C 4.29369 1.77114 0.94949 C 4.35631 1.33681 -1.47173 C -5.36463 0.04871 0.63670 C -3.95691 1.03260 2.48475 C -5.79387 -0.08964 -0.69340 C -5.25250 0.78814 -1.65085 C -6.83770 -1.17291 -1.04619 C -3.88638 2.77820 -2.39122 C 5.35647 0.37123 -1.24611 C 3.92714 1.61800 -2.91744 C 5.83576 0.07910 0.04452 C 5.26769 0.77353 1.12496 C 6.97217 -0.93550 0.30827 C 3.82972 2.55350 2.18142 C -5.08082 3.58352 -2.91954 C -3.15539 2.06638 -3.53844 C -3.41993 -0.32568 2.95460 C -5.10500 1.49711 3.38979 C 3.15563 1.63059 3.20692 C 4.99439 3.32310 2.81840 C 3.38907 0.36435 -3.62063 C 5.08491 2.22736 -3.71956 O -0.56224 0.10960 0.93695 O 0.61183 0.27849 -1.38612 C 9.81188 -1.85702 0.03277 C 8.65668 -2.59654 -0.67119 C 9.29233 -1.22085 1.33737 C 7.52938 -1.59433 -0.99695 C 8.10924 -3.70327 0.25298 C 8.16556 -0.21568 1.01044 C 6.45541 -2.07540 1.23835 C 8.74388 -2.32538 2.26641 C 7.59093 -3.07095 1.56029 C -7.67738 -3.67669 -2.46069 C -8.25102 -2.30143 -2.85772 C -7.33633 -3.67461 -0.95697 C -7.20589 -1.20306 -2.56567 C -9.53107 -2.02070 -2.04476 C -6.28465 -2.58154 -0.66945 C -8.15154 -0.91379 -0.24757 C -8.61346 -3.39016 -0.13762 C -9.19233 -2.01663 -0.54041 C 2.40464 -2.49670 -1.75562 C 1.28314 -3.08624 -2.38822 C 1.42917 -4.33278 -3.04291 C 2.66489 -4.94990 -3.09829 C 3.76483 -4.33105 -2.48116 C 3.64183 -3.11580 -1.80541 C 0.06763 -2.35562 -2.27886 S -1.41567 -2.76460 -2.97059 C -2.48520 -1.68044 -1.94834 C -2.58132 -2.24876 -0.51233 N -1.27546 -2.31327 0.11159 S -0.76803 -3.70665 0.88252 C -1.54161 -3.74639 2.51447 Cl 5.32359 -5.10847 -2.55502 O -1.32785 -4.82799 0.11182 O 0.68112 -3.56758 1.04908 C -1.15749 -2.85411 3.56952 C -1.85059 -2.99497 4.82217 C -2.86289 -3.98084 4.96427 C -3.19902 -4.81225 3.92343 C -2.52893 -4.69456 2.68594 C -0.17040 -1.83707 3.45668 C 0.11167 -1.01227 4.52290 C -0.55790 -1.16167 5.75790 C -1.51922 -2.13411 5.90167 H 0.74089 6.02239 1.50552 H -0.11174 7.75021 3.00988 H -4.03079 6.03182 2.86899 H -4.44290 4.03649 1.53101 H -2.49011 7.76829 3.68829 H -0.96707 6.17331 -1.19093 H 4.29048 4.42319 -1.52508 H 3.78615 6.57026 -2.56042 H -0.20156 8.12442 -2.44813 H 2.16738 8.33620 -3.12658 H -5.77688 -0.60257 1.39269 H -3.12144 1.74621 2.63032 H -5.56410 0.72732 -2.67995 H -3.17849 3.52914 -1.99049 H 5.76837 -0.13458 -2.10309 H 3.09539 2.34858 -2.95276 H 5.61493 0.56351 2.12553 H 3.08060 3.32287 1.91381 H -5.60458 4.08214 -2.07594 H -4.72842 4.36961 -3.62123 H -5.80309 2.93430 -3.45762 H -2.30009 1.47949 -3.14511 H -3.83284 1.38213 -4.09066 H -2.75640 2.81529 -4.25544 H -2.63616 -0.68503 2.26097 H -2.96869 -0.22244 3.96400 H -4.22146 -1.09121 3.01219 H -5.49158 2.47983 3.04851 H -5.94098 0.76593 3.38426 H -4.74342 1.61136 4.43406 H 3.88581 0.93099 3.66498 H 2.69647 2.23567 4.01761 H 2.35328 1.03648 2.72155 H 5.75976 2.63383 3.23291 H 5.47428 3.97897 2.06067 H 4.61890 3.96479 3.64407 H 2.50942 -0.02589 -3.07647 H 3.05795 0.61962 -4.64997 H 4.15622 -0.43394 -3.69296 H 5.48401 3.12365 -3.20025 H 5.91034 1.49627 -3.85186 H 4.72879 2.54075 -4.72417 H 10.22494 -1.07036 -0.63633 H 10.63728 -2.56768 0.25815 H 9.03021 -3.05349 -1.61346 H 10.12606 -0.68983 1.84628 H 6.72693 -2.13688 -1.53885 H 7.93373 -0.81456 -1.68036 H 8.91056 -4.44071 0.47890 H 7.28692 -4.25257 -0.25556 H 7.84661 0.26724 1.95822 H 8.56238 0.59034 0.35381 H 5.61430 -2.61587 0.75409 H 6.06634 -1.66753 2.19546 H 8.38106 -1.87706 3.21748 H 9.55526 -3.04048 2.52594 H 7.20345 -3.87058 2.22853 H -6.76495 -3.89579 -3.05798 H -8.41831 -4.47626 -2.68160 H -8.49491 -2.30213 -3.94244 H -6.92599 -4.66737 -0.67025 H -7.62780 -0.22286 -2.88135 H -6.29883 -1.40253 -3.17915 H -10.29671 -2.79820 -2.26015 H -9.96288 -1.03927 -2.34049 H -6.00648 -2.63492 0.40453 H -5.36600 -2.79559 -1.25600 H -8.57229 0.07946 -0.52083 H -7.96149 -0.89554 0.84659 H -8.37787 -3.40003 0.94939 H -9.36681 -4.18769 -0.32052 H -10.11632 -1.81856 0.04532 H 2.27212 -1.54949 -1.24069 H 0.56814 -4.81370 -3.49642 H 2.79283 -5.90263 -3.59835 H 4.49831 -2.66682 -1.32563 H 0.13406 -1.36739 -1.79112 H -3.46389 -1.65614 -2.43337 H -2.05665 -0.67605 -1.95071 H -3.02262 -3.24703 -0.53899 H -3.24812 -1.58592 0.04743 H -0.91757 -1.39304 0.50935 H -3.37205 -4.06426 5.92087 H -3.97266 -5.56412 4.04299 H -2.77245 -5.35565 1.86273 H 0.35321 -1.68368 2.52430 H 0.85470 -0.23077 4.40392 H -0.31695 -0.50338 6.58727 H -2.04856 -2.25646 6.84282 Post TS-6Si ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2839.258303 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2837.731566 M06-2X/6-31G(d,p) Derived free energy in solution = -5317.523036 Number of Imaginary Frequencies = 0 ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C -0.27673 6.17001 1.62902 C -1.14206 5.18161 1.10812 C -0.76091 7.16190 2.48452 C -2.49823 5.18711 1.51920 C -0.69035 4.18198 0.20297 C -2.97263 6.19594 2.37297 C -3.36047 4.17465 1.09382 C -2.10663 7.18103 2.84739 C -1.54462 3.09398 -0.10917 C 0.67258 4.24699 -0.40753 C -2.88299 3.10713 0.32694 O -1.14277 2.09578 -0.96536 C -3.79360 1.96918 0.03986 C 1.55031 3.16606 -0.19767 C 1.12576 5.37752 -1.13508 C 2.50070 5.48517 -1.46466 C 0.24762 6.40407 -1.54339 C 3.38533 4.45685 -1.12085 C 2.97377 6.62121 -2.14047 C 2.91277 3.27583 -0.53546 C 3.85664 2.15322 -0.28068 O 1.09056 2.03551 0.42524 C 0.73206 7.52395 -2.22294 C 2.09152 7.63594 -2.51378 P 0.11419 1.15466 -0.52282 C -4.33116 1.78359 -1.26249 C -4.18614 1.09903 1.09350 C 4.19227 1.79087 1.05365 C 4.45854 1.45600 -1.36945 C -5.11722 0.08122 0.82948 C -3.65344 1.24797 2.52103 C -5.65076 -0.13310 -0.45149 C -5.22824 0.72128 -1.48880 C -6.69845 -1.25062 -0.65718 C -4.02643 2.74551 -2.41416 C 5.38832 0.43400 -1.09914 C 4.16499 1.80234 -2.83415 C 5.70573 0.04075 0.21361 C 5.07689 0.72062 1.26958 C 6.70733 -1.09319 0.52916 C 3.67722 2.56170 2.27284 C -5.29930 3.46342 -2.88173 C -3.34083 2.02757 -3.58454 C -2.99796 -0.04346 3.01796 C -4.76739 1.69090 3.47796 C 2.86600 1.65559 3.21036 C 4.83329 3.23177 3.02694 C 3.68463 0.58426 -3.63726 C 5.39739 2.42762 -3.50092 O -0.42566 0.12028 0.54967 O 0.72834 0.58667 -1.74335 C 9.46462 -2.27109 0.54249 C 8.35650 -2.83386 -0.36930 C 8.82865 -1.68912 1.82030 C 7.37752 -1.70207 -0.74676 C 7.59048 -3.94856 0.37232 C 7.85324 -0.55305 1.44132 C 5.96637 -2.24380 1.27400 C 8.05919 -2.80069 2.56667 C 6.95326 -3.37001 1.65179 C -7.60978 -3.84236 -1.85115 C -8.23315 -2.49893 -2.28095 C -7.15227 -3.74802 -0.38168 C -7.18545 -1.37355 -2.13770 C -9.44931 -2.18391 -1.38633 C -6.09776 -2.62964 -0.24336 C -7.94859 -0.95882 0.22784 C -8.36456 -3.42839 0.51869 C -8.99321 -2.08714 0.08361 C 2.25707 -2.48248 -1.84512 C 1.05663 -3.16344 -2.08057 C 1.10072 -4.49293 -2.51473 C 2.32317 -5.13445 -2.70849 C 3.50414 -4.43554 -2.46536 C 3.48248 -3.11091 -2.03503 C -0.22729 -2.39031 -1.90230 S -1.52652 -2.75481 -3.15681 C -2.63889 -1.72022 -2.14700 C -2.38840 -2.17715 -0.70780 N -0.91232 -2.41615 -0.52177 S -0.63102 -3.89516 0.41034 C -1.54707 -3.60600 1.94234 Cl 5.05290 -5.23372 -2.71443 O -1.28133 -5.01872 -0.27670 O 0.79826 -3.93666 0.71335 C -1.00037 -2.86774 3.04374 C -1.77355 -2.85502 4.25793 C -3.02392 -3.52514 4.31070 C -3.51497 -4.20765 3.22371 C -2.75810 -4.26405 2.03484 C 0.23096 -2.15594 3.02617 C 0.66884 -1.48221 4.14431 C -0.08643 -1.47821 5.33842 C -1.28267 -2.15258 5.39063 H 0.77910 6.17725 1.39554 H -0.08794 7.91641 2.87114 H -4.01038 6.21412 2.68474 H -4.39862 4.18189 1.40612 H -2.47650 7.95229 3.51063 H -0.81558 6.34383 -1.35173 H 4.44003 4.55259 -1.34919 H 4.02400 6.71939 -2.38889 H 0.04982 8.30736 -2.52684 H 2.46125 8.50702 -3.03916 H -5.43700 -0.54954 1.64526 H -2.85839 2.01777 2.57537 H -5.61644 0.59727 -2.48586 H -3.33180 3.54719 -2.09434 H 5.86093 -0.04916 -1.93733 H 3.34489 2.54275 -2.91136 H 5.29979 0.43431 2.28640 H 3.00313 3.38727 1.97387 H -5.78926 3.96599 -2.02030 H -5.04343 4.23918 -3.63481 H -6.01953 2.75463 -3.34175 H -2.40298 1.54479 -3.24143 H -4.00020 1.25478 -4.03177 H -3.07577 2.76079 -4.37592 H -2.24153 -0.39116 2.28789 H -2.48573 0.14341 3.98551 H -3.74544 -0.84923 3.17007 H -5.23460 2.63000 3.11454 H -5.55489 0.91262 3.56533 H -4.34703 1.88211 4.48842 H 3.51258 0.90098 3.70511 H 2.37868 2.26657 3.99986 H 2.07194 1.12516 2.64501 H 5.52065 2.47952 3.46814 H 5.40981 3.88270 2.33518 H 4.43485 3.86562 3.84790 H 2.79981 0.13137 -3.15365 H 3.38628 0.90009 -4.65981 H 4.47571 -0.18777 -3.73405 H 5.75200 3.30161 -2.91610 H 6.22707 1.69323 -3.57751 H 5.14068 2.77738 -4.52367 H 10.03442 -1.48043 0.00644 H 10.18432 -3.07640 0.80825 H 8.81423 -3.25150 -1.29249 H 9.62824 -1.28622 2.47944 H 6.61217 -2.12356 -1.43056 H 7.93479 -0.91517 -1.30249 H 8.28431 -4.77744 0.63416 H 6.80147 -4.37238 -0.28660 H 7.45561 -0.11517 2.38057 H 8.40707 0.25649 0.91582 H 5.15822 -2.65610 0.62995 H 5.48265 -1.87223 2.20285 H 7.60932 -2.39232 3.49833 H 8.75928 -3.61179 2.86510 H 6.40695 -4.17573 2.18881 H -6.74366 -4.08678 -2.50492 H -8.35362 -4.66122 -1.96606 H -8.56181 -2.56661 -3.34090 H -6.70573 -4.71774 -0.07092 H -7.64859 -0.41913 -2.47374 H -6.32666 -1.59560 -2.80977 H -10.21773 -2.98074 -1.49446 H -9.91791 -1.22630 -1.70335 H -5.73195 -2.61923 0.80520 H -5.23039 -2.87161 -0.88987 H -8.40456 0.01240 -0.06736 H -7.67141 -0.87416 1.30027 H -8.04360 -3.37133 1.58218 H -9.11819 -4.24285 0.44323 H -9.87089 -1.86369 0.72843 H 2.22634 -1.44886 -1.51750 H 0.17834 -5.03705 -2.68754 H 2.35927 -6.16470 -3.04369 H 4.40521 -2.57424 -1.86312 H 0.01494 -1.33555 -2.03405 H -3.67619 -1.88116 -2.44397 H -2.39323 -0.66415 -2.28214 H -2.92762 -3.10941 -0.53688 H -2.72139 -1.43045 0.01663 H -0.46111 -0.82636 0.22179 H -3.59023 -3.48836 5.23738 H -4.46974 -4.72064 3.27467 H -3.10794 -4.85057 1.19335 H 0.83865 -2.15894 2.13271 H 1.61446 -0.95180 4.10742 H 0.27954 -0.94199 6.20852 H -1.87949 -2.15410 6.29847 TS-8Re ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2343.952293 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2342.378285 M06-2X/6-31G(d,p) Derived free energy = -4822.176033 M06-2X/6-31G(d,p) Derived free energy in solution = -4822.186656 Number of Imaginary Frequencies = 1 (-90.78) ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C -0.15828 5.59838 2.42865 C -1.03487 4.65887 1.84421 C -0.60937 6.46403 3.42756 C -2.36917 4.58912 2.31215 C -0.61832 3.78805 0.80567 C -2.81123 5.47198 3.31037 C -3.24917 3.64898 1.76897 C -1.93309 6.40527 3.86295 C -1.46401 2.73421 0.39647 C 0.67234 3.98154 0.08856 C -2.80333 2.70583 0.83374 O -1.03407 1.83596 -0.55151 C -3.77941 1.71992 0.30048 C 1.59970 2.92156 0.08124 C 0.98167 5.19029 -0.58959 C 2.28429 5.37663 -1.11577 C 0.02692 6.21534 -0.76926 C 3.22947 4.35186 -1.01780 C 2.62166 6.58316 -1.74963 C 2.88175 3.11170 -0.46975 C 3.88448 2.02009 -0.46261 O 1.29552 1.75098 0.73197 C 0.37481 7.40671 -1.40958 C 1.67019 7.59381 -1.89036 P 0.15681 0.80862 -0.03753 C -4.26217 1.84263 -1.03154 C -4.34032 0.73556 1.16284 C 4.22954 1.35295 -1.67269 C 4.55808 1.68861 0.74261 C -5.41955 -0.04410 0.70418 C -3.83315 0.52016 2.59294 C -5.93367 0.08913 -0.60002 C -5.29659 0.99543 -1.46324 C -7.16729 -0.69544 -1.10278 C -3.75014 2.91083 -2.00209 C 5.50453 0.65056 0.73205 C 4.36525 2.49080 2.03321 C 5.82716 -0.05915 -0.43693 C 5.17474 0.31060 -1.62957 C 6.93393 -1.13763 -0.38926 C 3.71759 1.82348 -3.04231 C -4.87133 3.87735 -2.40734 C -3.10085 2.27219 -3.23722 C -3.35200 -0.91911 2.81577 C -4.90769 0.89284 3.62329 C 3.04728 0.70820 -3.85529 C 4.86133 2.45558 -3.84698 C 5.66426 3.19922 2.43971 C 3.84341 1.60866 3.17252 O -0.38350 -0.08181 1.07673 O 0.75839 0.14642 -1.23721 C 9.03913 -2.56915 1.16894 C 9.40929 -1.53579 0.08329 C 7.71376 -3.26452 0.79053 C 8.29276 -0.47169 -0.01911 C 9.56841 -2.25247 -1.27338 C 6.59247 -2.20935 0.69088 C 7.12501 -1.88218 -1.75119 C 7.87201 -3.97760 -0.56654 C 8.24076 -2.94335 -1.64803 C -9.02743 -1.36342 -3.33836 C -9.47876 -0.46341 -2.16765 C -7.97974 -2.38022 -2.83621 C -8.25965 0.30108 -1.60584 C -10.09808 -1.33460 -1.05729 C -6.75212 -1.62393 -2.28313 C -7.82804 -1.58209 0.00280 C -8.59717 -3.24875 -1.72107 C -9.04774 -2.34456 -0.55519 C 2.67834 -2.39169 -1.93420 C 2.90252 -2.89489 -0.63432 C 3.57101 -4.12621 -0.45973 C 4.06982 -4.79825 -1.56505 C 3.89139 -4.26433 -2.84821 C 3.18971 -3.07055 -3.03316 C 2.42178 -2.08613 0.45497 S 3.13611 -2.16154 2.03245 C 1.65997 -1.57137 2.93610 C 0.52822 -2.55816 2.60889 N 0.37345 -2.58793 1.15392 S -0.19319 -4.04296 0.42379 C -1.92591 -4.21042 0.90583 O -0.11293 -3.81237 -1.01510 O 0.60972 -5.10219 1.04258 C -2.31343 -5.17298 1.87072 C -3.67848 -5.27425 2.16836 C -4.64616 -4.48569 1.55107 C -4.21941 -3.55737 0.60119 C -2.87881 -3.37863 0.25914 H 0.87957 5.66187 2.12899 H 0.07107 7.18205 3.86692 H -3.83345 5.43499 3.66819 H -4.28468 3.63406 2.08795 H -2.27780 7.07998 4.63591 H -0.99430 6.10150 -0.43179 H 4.22963 4.49876 -1.40947 H 3.61769 6.73962 -2.14685 H -0.36475 8.18684 -1.53635 H 1.93420 8.51963 -2.38502 H -5.85671 -0.74958 1.39123 H -2.95221 1.16010 2.80180 H -5.64483 1.08551 -2.48121 H -2.97315 3.54482 -1.53590 H 6.02812 0.42308 1.64826 H 3.61522 3.29561 1.89984 H 5.42859 -0.17204 -2.55724 H 2.94016 2.60402 -2.93298 H -5.33934 4.31611 -1.50010 H -4.45474 4.70706 -3.01772 H -5.65511 3.36586 -3.00448 H -2.62708 3.05687 -3.86500 H -2.31242 1.55386 -2.92757 H -3.84947 1.73429 -3.85590 H -2.59406 -1.18833 2.05474 H -2.87775 -1.01060 3.81618 H -4.19227 -1.64177 2.76468 H -5.26702 1.92829 3.45028 H -5.77565 0.20242 3.56774 H -4.48394 0.84127 4.64895 H 3.72699 -0.14994 -4.02949 H 2.13408 0.36089 -3.34034 H 2.73070 1.09974 -4.84573 H 5.34797 3.26003 -3.25596 H 5.62743 1.69738 -4.11543 H 4.46760 2.90634 -4.78301 H 6.03622 3.82131 1.59749 H 5.47729 3.86789 3.30710 H 6.45237 2.47080 2.72437 H 2.88102 1.14952 2.87607 H 4.56368 0.80480 3.43155 H 3.66273 2.22443 4.07932 H 8.93632 -2.06476 2.15494 H 9.84961 -3.32458 1.26635 H 10.36757 -1.04166 0.35444 H 7.45098 -4.01142 1.57108 H 8.56711 0.28457 -0.78792 H 8.22286 0.06307 0.95268 H 10.38487 -3.00532 -1.21252 H 9.85220 -1.51915 -2.06003 H 5.63913 -2.70831 0.43433 H 6.45897 -1.75361 1.69389 H 7.41181 -1.16379 -2.55075 H 6.17657 -2.37811 -2.05546 H 6.92554 -4.49280 -0.83904 H 8.66442 -4.75493 -0.49757 H 8.35466 -3.45770 -2.62711 H -8.59395 -0.74082 -4.15177 H -9.90357 -1.90048 -3.76382 H -10.23676 0.26406 -2.53143 H -7.66337 -3.03223 -3.67934 H -8.58422 0.96188 -0.77141 H -7.87090 0.96222 -2.40835 H -10.98841 -1.87427 -1.44867 H -10.44196 -0.69261 -0.21663 H -5.98723 -2.35600 -1.94628 H -6.29570 -1.03836 -3.10977 H -8.15527 -0.95156 0.85949 H -7.10832 -2.32853 0.38892 H -7.85182 -3.99187 -1.36100 H -9.46640 -3.81699 -2.11919 H -9.49211 -2.97170 0.24823 H 2.09292 -1.48315 -2.03241 H 3.67774 -4.54375 0.53557 H 4.58850 -5.74290 -1.43761 H 3.03089 -2.68023 -4.03300 H 1.93902 -1.15648 0.16462 H 1.90423 -1.55886 4.00025 H 1.37352 -0.57584 2.59325 H -0.39294 -2.19934 3.08123 H 0.76742 -3.55954 2.97126 H -0.07792 -1.67118 0.84879 C -6.10562 -4.61522 1.90838 H -4.94539 -2.92769 0.10438 C -2.56370 -2.28862 -0.74384 C -1.39291 -6.12598 2.60618 H -3.98790 -6.00771 2.90789 H -1.98147 -6.72265 3.30720 H -0.87503 -6.80021 1.92200 H -0.61459 -5.60791 3.17048 H -3.49402 -1.81954 -1.07101 H -1.94396 -1.49835 -0.30806 H -2.03488 -2.67132 -1.61640 H -6.72370 -4.74964 1.01452 H -6.28160 -5.46507 2.57253 H -6.46506 -3.71320 2.41738 H 4.28660 -4.79650 -3.70881 Pre TS-8Re ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2343.956390 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2342.385038 M06-2X/6-31G(d,p) Derived free energy in solution = -4822.185952 Number of Imaginary Frequencies = 0 ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C 0.03897 5.57721 2.51505 C -0.87066 4.66155 1.94581 C -0.37582 6.45810 3.51648 C -2.20498 4.63643 2.42250 C -0.48840 3.77288 0.91028 C -2.60918 5.53370 3.42362 C -3.12488 3.73688 1.87218 C -1.69622 6.43930 3.96657 C -1.37194 2.75308 0.50999 C 0.77845 3.94173 0.14560 C -2.71615 2.79177 0.92301 O -0.95392 1.79765 -0.38316 C -3.72820 1.89362 0.31465 C 1.69617 2.86999 0.09568 C 1.06414 5.14213 -0.56054 C 2.33997 5.31299 -1.15380 C 0.10833 6.17226 -0.70895 C 3.28118 4.28290 -1.09227 C 2.65377 6.50879 -1.81934 C 2.95311 3.05435 -0.50960 C 3.94590 1.95635 -0.53813 O 1.44604 1.70664 0.78252 C 0.43230 7.35268 -1.38116 C 1.70367 7.52449 -1.92651 P 0.17372 0.76432 0.24820 C -4.15830 2.11255 -1.02261 C -4.32429 0.85917 1.08435 C 4.18980 1.24597 -1.74548 C 4.68529 1.63927 0.63108 C -5.34706 0.08039 0.51317 C -3.88284 0.55128 2.51615 C -5.76940 0.26428 -0.81697 C -5.14608 1.27484 -1.56769 C -6.87277 -0.59637 -1.47043 C -3.61738 3.25738 -1.88429 C 5.60175 0.57513 0.58980 C 4.58296 2.47333 1.91156 C 5.82852 -0.17429 -0.57774 C 5.10773 0.17956 -1.73527 C 6.89519 -1.29246 -0.56754 C 3.56422 1.66613 -3.08205 C -4.73556 4.23184 -2.27768 C -2.89099 2.72338 -3.12588 C -3.45450 -0.91345 2.66213 C -4.98958 0.89579 3.51995 C 2.76130 0.53753 -3.73553 C 4.64167 2.19056 -4.03996 C 5.92258 3.14677 2.23800 C 4.08995 1.63245 3.09465 O -0.32643 0.12661 1.52766 O 0.62162 -0.12581 -0.88028 C 9.01874 -2.78039 0.90907 C 9.37389 -1.78054 -0.21247 C 7.64988 -3.42863 0.60989 C 8.29602 -0.67473 -0.27845 C 9.43633 -2.52470 -1.56220 C 6.56630 -2.33179 0.54678 C 6.98827 -2.06517 -1.92406 C 7.71190 -4.16930 -0.74031 C 8.06566 -3.16806 -1.85767 C -8.49740 -1.26258 -3.88036 C -9.12159 -0.52664 -2.67477 C -7.37258 -2.20005 -3.39009 C -8.03662 0.31551 -1.96700 C -9.70196 -1.55824 -1.68646 C -6.27826 -1.36738 -2.68744 C -7.48765 -1.64929 -0.49367 C -7.95369 -3.22878 -2.39935 C -8.57434 -2.48883 -1.19694 C 2.11076 -2.57885 -2.20714 C 2.69501 -3.05499 -1.01025 C 3.59437 -4.14715 -1.05213 C 3.93684 -4.70941 -2.26894 C 3.38222 -4.20355 -3.45547 C 2.46617 -3.15090 -3.42355 C 2.30270 -2.37210 0.18204 S 3.00332 -2.62191 1.68616 C 2.04203 -1.54696 2.82945 C 0.81047 -2.22860 3.45356 N -0.31220 -2.38512 2.53910 S -0.50084 -3.80826 1.68881 C -2.29558 -3.98929 1.57891 O 0.02614 -3.68481 0.31349 O 0.07199 -4.87863 2.52189 C -2.98800 -4.41396 2.74008 C -4.35708 -4.66184 2.63169 C -5.05426 -4.49723 1.43326 C -4.34806 -4.02848 0.32794 C -2.97470 -3.74752 0.36161 H 1.07409 5.60901 2.20037 H 0.32997 7.15722 3.94619 H -3.62962 5.53206 3.78829 H -4.16200 3.76331 2.18588 H -2.01230 7.12609 4.74113 H -0.89754 6.07088 -0.32526 H 4.26024 4.41453 -1.54006 H 3.62988 6.65266 -2.26754 H -0.30790 8.13585 -1.48324 H 1.94917 8.44174 -2.44602 H -5.79878 -0.67942 1.12881 H -2.99454 1.15319 2.79582 H -5.44906 1.43310 -2.59203 H -2.87809 3.86753 -1.33047 H 6.17202 0.35228 1.47909 H 3.85310 3.29963 1.79616 H 5.27613 -0.34295 -2.66145 H 2.84027 2.49260 -2.94729 H -5.25861 4.59557 -1.36734 H -4.30524 5.11065 -2.80404 H -5.47668 3.75144 -2.95038 H -2.40725 3.56141 -3.67181 H -2.09996 2.00367 -2.82699 H -3.59367 2.21397 -3.81820 H -2.79213 -1.19162 1.81874 H -2.89937 -1.05832 3.61351 H -4.32937 -1.59668 2.66308 H -5.28264 1.96144 3.41661 H -5.88825 0.26303 3.36001 H -4.62479 0.73541 4.55698 H 3.39050 -0.35113 -3.94567 H 1.92204 0.25278 -3.07496 H 2.32458 0.88718 -4.69542 H 5.21591 3.00894 -3.55554 H 5.34570 1.38344 -4.33368 H 4.16980 2.59792 -4.95963 H 6.27382 3.73583 1.36376 H 5.79958 3.84178 3.09607 H 6.69907 2.39900 2.50366 H 3.08895 1.21639 2.86711 H 4.78638 0.79858 3.32226 H 3.99496 2.26823 4.00069 H 8.98541 -2.25616 1.88949 H 9.80308 -3.56577 0.97998 H 10.36317 -1.32064 0.00161 H 7.39810 -4.15176 1.41601 H 8.55995 0.05720 -1.07399 H 8.29760 -0.12179 0.68548 H 10.22486 -3.30840 -1.52847 H 9.70828 -1.81602 -2.37518 H 5.58209 -2.79615 0.34448 H 6.49934 -1.85378 1.54636 H 7.25892 -1.36979 -2.74938 H 6.00815 -2.52946 -2.17202 H 6.73349 -4.65116 -0.95546 H 8.47607 -4.97619 -0.69668 H 8.10968 -3.70225 -2.83175 H -8.08886 -0.52537 -4.60613 H -9.27771 -1.85160 -4.41067 H -9.93562 0.14185 -3.03050 H -6.93043 -2.73388 -4.25932 H -8.48663 0.85925 -1.10675 H -7.67292 1.08379 -2.68147 H -10.49881 -2.15462 -2.18291 H -10.16807 -1.03669 -0.82166 H -5.45858 -2.03826 -2.34854 H -5.83840 -0.66768 -3.42983 H -7.94129 -1.14308 0.38752 H -6.69712 -2.33418 -0.12597 H -7.15197 -3.91681 -2.05226 H -8.72665 -3.84881 -2.90435 H -8.99080 -3.23071 -0.48112 H 1.39433 -1.76586 -2.13364 H 4.00038 -4.55667 -0.13243 H 4.62699 -5.54579 -2.30682 H 2.02839 -2.77926 -4.34410 H 1.56077 -1.56876 0.05577 H 2.76578 -1.27753 3.60444 H 1.72756 -0.64979 2.29128 H 0.48550 -1.56518 4.26452 H 1.05724 -3.19862 3.89037 H -0.48977 -1.51161 1.98862 C -6.53381 -4.78616 1.35962 H -4.87399 -3.87118 -0.60936 C -2.36451 -3.18483 -0.90588 C -2.34704 -4.58322 4.09860 H -4.89267 -4.99377 3.51759 H -3.11886 -4.77245 4.84847 H -1.63008 -5.40607 4.11005 H -1.80302 -3.67931 4.38776 H -3.16549 -2.93961 -1.60761 H -1.77875 -2.28085 -0.72555 H -1.68977 -3.89969 -1.38185 H -6.86702 -4.91439 0.32655 H -6.78881 -5.69437 1.91437 H -7.11780 -3.96684 1.79663 H 3.66019 -4.64881 -4.40640 Post TS-8Re ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2343.979644 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2342.406659 M06-2X/6-31G(d,p) Derived free energy in solution = -4822.220772 Number of Imaginary Frequencies = 0 ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C -0.22110 5.66631 2.14809 C -1.13496 4.69414 1.68600 C -0.58421 6.55879 3.15905 C -2.41372 4.62058 2.29181 C -0.80595 3.78796 0.64442 C -2.76740 5.53012 3.30113 C -3.32871 3.65072 1.87260 C -1.85506 6.49500 3.72968 C -1.67470 2.71014 0.36059 C 0.42602 3.95662 -0.17593 C -2.96554 2.69387 0.91855 O -1.34897 1.77032 -0.58861 C -3.97946 1.70812 0.47008 C 1.37275 2.91758 -0.16947 C 0.68399 5.13385 -0.92336 C 1.96073 5.31482 -1.51266 C -0.29701 6.13142 -1.10819 C 2.94188 4.32724 -1.37084 C 2.24360 6.48897 -2.22835 C 2.65170 3.12411 -0.71728 C 3.72316 2.11136 -0.55916 O 1.07590 1.74106 0.46911 C -0.00299 7.29035 -1.83005 C 1.26462 7.47146 -2.38313 P -0.03553 0.84077 -0.31677 C -4.59834 1.85675 -0.80045 C -4.40157 0.66898 1.34274 C 4.14653 1.33271 -1.67084 C 4.38688 1.97677 0.68961 C -5.47361 -0.15752 0.95588 C -3.74004 0.43355 2.70348 C -6.10942 -0.01665 -0.29369 C -5.62473 0.97110 -1.16654 C -7.30740 -0.88872 -0.73143 C -4.22469 2.97905 -1.77306 C 5.43966 1.05306 0.80684 C 4.02743 2.83535 1.90597 C 5.87627 0.27176 -0.27678 C 5.21629 0.43315 -1.50958 C 7.06595 -0.69512 -0.08613 C 3.50967 1.47579 -3.05583 C -5.41806 3.90772 -2.03403 C -3.66992 2.41270 -3.08688 C -3.19387 -0.99474 2.83090 C -4.71197 0.74621 3.84783 C 3.04842 0.12550 -3.62270 C 4.47832 2.16071 -4.02747 C 5.21871 3.69369 2.35188 C 3.50693 1.97196 3.06215 O -0.45486 -0.16109 0.85357 O 0.39366 0.20832 -1.57926 C 9.16760 -1.82641 1.70223 C 9.52647 -0.83433 0.57447 C 7.93913 -2.66315 1.28443 C 8.33356 0.11407 0.32416 C 9.84488 -1.61432 -0.71720 C 6.73782 -1.72447 1.03764 C 7.41609 -1.50435 -1.37785 C 8.26291 -3.44099 -0.00668 C 8.61384 -2.44639 -1.13036 C -9.29645 -1.62334 -2.82924 C -9.71801 -0.83103 -1.57257 C -8.11715 -2.55763 -2.48193 C -8.52820 0.02048 -1.07695 C -10.14674 -1.81300 -0.46437 C -6.91851 -1.71430 -1.99492 C -7.77329 -1.89151 0.37193 C -8.54537 -3.53700 -1.37009 C -8.96501 -2.74012 -0.11793 C 3.16983 -3.40093 -2.06210 C 3.06249 -3.32121 -0.66845 C 3.87387 -4.15267 0.11582 C 4.75809 -5.04745 -0.47875 C 4.86986 -5.10640 -1.86971 C 4.07385 -4.27943 -2.65974 C 2.09854 -2.30324 -0.08039 S 2.91150 -1.27943 1.24755 C 1.75644 -1.81374 2.57386 C 1.08899 -3.07391 2.03415 N 0.83374 -2.79432 0.59993 S 0.07185 -4.13551 -0.24913 C -1.57236 -4.21532 0.50689 O -0.03546 -3.69944 -1.64047 O 0.79045 -5.37212 0.07134 C -1.83167 -5.17490 1.51983 C -3.13572 -5.24322 2.02393 C -4.17091 -4.43640 1.55912 C -3.87609 -3.51545 0.55335 C -2.59748 -3.37171 0.00679 H 0.78094 5.73458 1.74579 H 0.12437 7.30107 3.50334 H -3.74681 5.49006 3.76317 H -4.32674 3.62918 2.29538 H -2.13137 7.19040 4.51170 H -1.29707 6.01824 -0.71094 H 3.93338 4.48620 -1.77878 H 3.21932 6.64341 -2.67378 H -0.76246 8.04998 -1.96332 H 1.48689 8.37252 -2.94010 H -5.80089 -0.91211 1.65193 H -2.86322 1.09892 2.83821 H -6.07737 1.08193 -2.14053 H -3.43122 3.62908 -1.35719 H 5.93731 0.95692 1.76024 H 3.21775 3.55330 1.66979 H 5.53283 -0.12764 -2.37240 H 2.59938 2.10756 -3.00719 H -5.81323 4.29615 -1.07093 H -5.09690 4.77404 -2.65115 H -6.23448 3.38104 -2.57129 H -3.29324 3.23905 -3.72684 H -2.82455 1.72288 -2.87960 H -4.45028 1.86087 -3.65174 H -2.55889 -1.24095 1.95636 H -2.56967 -1.08255 3.74565 H -4.01481 -1.73748 2.90143 H -5.09465 1.78400 3.75269 H -5.57453 0.04670 3.84517 H -4.18991 0.65814 4.82452 H 3.90672 -0.51036 -3.92468 H 2.45383 -0.42068 -2.86765 H 2.40985 0.28864 -4.51701 H 4.79376 3.14595 -3.62529 H 5.38378 1.53892 -4.19335 H 3.98034 2.32977 -5.00608 H 5.59642 4.29209 1.49522 H 4.90152 4.39673 3.15163 H 6.04636 3.06826 2.74712 H 2.62183 1.38867 2.73245 H 4.28531 1.26900 3.42615 H 3.19403 2.61916 3.90913 H 8.94883 -1.27212 2.64140 H 10.03133 -2.49659 1.90690 H 10.41602 -0.23891 0.87482 H 7.68688 -3.38176 2.09441 H 8.59553 0.84108 -0.47652 H 8.15326 0.70165 1.24960 H 10.71814 -2.28309 -0.55210 H 10.11798 -0.90750 -1.53143 H 5.84952 -2.32435 0.75045 H 6.48987 -1.21713 1.99369 H 7.68221 -0.81296 -2.20811 H 6.54167 -2.11330 -1.70093 H 7.39281 -4.06093 -0.30783 H 9.11572 -4.13284 0.16951 H 8.84256 -3.00783 -2.06235 H -8.99990 -0.92160 -3.63965 H -10.15520 -2.22093 -3.20672 H -10.57114 -0.16416 -1.82470 H -7.82174 -3.13254 -3.38649 H -8.83330 0.60380 -0.17977 H -8.27688 0.75547 -1.87017 H -11.01647 -2.41638 -0.80587 H -10.46758 -1.25039 0.43988 H -6.06099 -2.38407 -1.76578 H -6.59598 -1.04909 -2.82422 H -8.07387 -1.34380 1.29290 H -6.94732 -2.57919 0.63606 H -7.70474 -4.22198 -1.12153 H -9.39259 -4.16554 -1.72241 H -9.27152 -3.44654 0.68411 H 2.52662 -2.78643 -2.68209 H 3.83963 -4.07716 1.19715 H 5.37660 -5.68605 0.14519 H 4.15057 -4.31687 -3.74228 H 1.76432 -1.62954 -0.86930 H 2.32261 -2.01974 3.48468 H 1.02712 -1.02480 2.76760 H 0.13398 -3.26182 2.53230 H 1.73515 -3.94984 2.16037 H -0.12831 -1.08018 0.67690 C -5.56064 -4.55963 2.13241 H -4.65939 -2.86997 0.17272 C -2.44286 -2.34413 -1.09531 C -0.84385 -6.16668 2.10249 H -3.34477 -5.96915 2.80469 H -1.31220 -6.68367 2.94356 H -0.54199 -6.90813 1.36030 H 0.07718 -5.70241 2.45704 H -3.27604 -1.63807 -1.04983 H -1.51298 -1.78121 -1.05585 H -2.45568 -2.82961 -2.07551 H -6.28822 -4.82106 1.35620 H -5.60450 -5.33204 2.90414 H -5.88911 -3.61699 2.58397 H 5.57612 -5.79043 -2.33122 TS-8Si ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2343.942076 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2342.370579 M06-2X/6-31G(d,p) Derived free energy = -4822.174566 M06-2X/6-31G(d,p) Derived free energy in solution = -4822.185377 Number of Imaginary Frequencies = 1 (-126.96) ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C -0.96683 6.13887 1.80379 C -1.76484 5.04769 1.39653 C -1.46636 7.09075 2.69537 C -3.06587 4.91487 1.94423 C -1.29965 4.08065 0.46755 C -3.55704 5.88472 2.83270 C -3.85897 3.81439 1.60366 C -2.75975 6.96855 3.20215 C -2.05909 2.91213 0.24584 C -0.02643 4.25888 -0.29135 C -3.35255 2.79634 0.78769 O -1.60546 1.95458 -0.62566 C -4.19865 1.61163 0.49127 C 0.97428 3.27440 -0.16190 C 0.20813 5.38394 -1.12352 C 1.50295 5.58907 -1.66434 C -0.81284 6.30563 -1.44069 C 2.52224 4.66510 -1.40916 C 1.76235 6.71865 -2.45671 C 2.25932 3.49589 -0.68667 C 3.35043 2.51153 -0.46900 O 0.73753 2.15676 0.59481 C -0.54104 7.42009 -2.23725 C 0.74370 7.63008 -2.73748 P -0.29847 1.07987 -0.10000 C -4.75605 1.44032 -0.80608 C -4.49399 0.66729 1.51453 C 3.84544 1.73982 -1.55706 C 3.94396 2.37629 0.81664 C -5.32503 -0.42619 1.21361 C -3.97621 0.81833 2.94914 C -5.85516 -0.63559 -0.07076 C -5.55579 0.31283 -1.06570 C -6.74674 -1.86954 -0.33506 C -4.56976 2.47311 -1.92202 C 5.01022 1.47523 0.98828 C 3.49766 3.21197 2.02008 C 5.53941 0.73274 -0.08294 C 4.93930 0.88403 -1.34428 C 6.75231 -0.21030 0.07416 C 3.25164 1.82970 -2.96594 C -5.91140 3.10447 -2.31628 C -3.87166 1.86178 -3.14527 C -3.20637 -0.42177 3.42565 C -5.13074 1.13286 3.90891 C 2.85716 0.45016 -3.51664 C 4.22865 2.52470 -3.92253 C 4.63214 4.11774 2.51695 C 2.96964 2.32029 3.15297 O -0.69775 0.15878 1.03560 O 0.26209 0.45795 -1.34998 C 9.63874 -0.72246 0.68959 C 9.11517 -0.69479 -0.76015 C 8.51975 -1.21535 1.62882 C 7.91049 0.26693 -0.85508 C 8.67517 -2.11506 -1.17782 C 7.30919 -0.26233 1.53445 C 6.34591 -1.65911 -0.32871 C 8.08529 -2.63485 1.21589 C 7.55867 -2.61039 -0.23338 C -8.04110 -4.34494 0.70815 C -6.82777 -4.41848 -0.24363 C -8.87102 -3.08155 0.39330 C -5.93962 -3.17109 -0.04561 C -7.31998 -4.47208 -1.70393 C -7.99489 -1.82647 0.59874 C -7.26245 -1.95472 -1.80917 C -9.36024 -3.13636 -1.06798 C -8.14397 -3.20581 -2.01339 C 2.48713 -3.01850 -1.69791 C 1.15736 -3.44503 -1.89516 C 0.91329 -4.77842 -2.28694 C 1.97150 -5.64956 -2.50943 C 3.28654 -5.20846 -2.33187 C 3.54145 -3.89744 -1.92328 C 0.08667 -2.47413 -1.74973 S -1.38273 -2.70137 -2.63314 C -2.37043 -1.60114 -1.56674 C -2.27969 -2.19421 -0.15272 N -0.85942 -2.34095 0.23996 S -0.68079 -3.59066 1.46508 C 1.08257 -4.00486 1.52857 O -1.06687 -3.01471 2.75635 O -1.44231 -4.72450 0.92891 C 1.46886 -5.36243 1.39000 C 2.82095 -5.66547 1.59128 C 3.77436 -4.70777 1.92912 C 3.34959 -3.38746 2.07423 C 2.01756 -3.00276 1.89185 H 0.04846 6.25796 1.44995 H -0.84630 7.92518 2.99680 H -4.55369 5.79873 3.24943 H -4.86398 3.72805 2.00011 H -3.14176 7.71008 3.89189 H -1.82640 6.16702 -1.08886 H 3.52045 4.84100 -1.79214 H 2.75055 6.89145 -2.86652 H -1.33116 8.12242 -2.46973 H 0.94842 8.49645 -3.35309 H -5.56106 -1.12754 1.99946 H -3.25657 1.65707 3.02677 H -5.95749 0.20323 -2.05884 H -3.93264 3.31581 -1.59020 H 5.43682 1.38753 1.97329 H 2.66995 3.89660 1.75258 H 5.33311 0.33179 -2.18410 H 2.31822 2.42835 -2.96230 H -6.40501 3.53619 -1.41927 H -5.74535 3.92393 -3.04799 H -6.59229 2.35801 -2.77663 H -3.64302 2.65679 -3.88678 H -2.91510 1.38627 -2.84601 H -4.50897 1.09877 -3.63892 H -2.37999 -0.64994 2.72766 H -2.76133 -0.22944 4.42528 H -3.86399 -1.31164 3.50779 H -5.68314 2.03205 3.56427 H -5.84169 0.28179 3.97212 H -4.73536 1.33910 4.92645 H 3.74786 -0.16590 -3.76004 H 2.24162 -0.09860 -2.77963 H 2.25871 0.57081 -4.44483 H 4.50503 3.52601 -3.53251 H 5.15606 1.92678 -4.05026 H 3.75490 2.66027 -4.91822 H 5.00908 4.74555 1.68128 H 4.25648 4.79309 3.31525 H 5.47528 3.52539 2.93017 H 2.17246 1.64725 2.77332 H 3.77858 1.69975 3.59218 H 2.53566 2.94937 3.95924 H 9.97146 0.29428 0.99402 H 10.52088 -1.39595 0.76267 H 9.92361 -0.34367 -1.43779 H 8.89650 -1.23382 2.67470 H 7.58474 0.31265 -1.91589 H 8.22829 1.29418 -0.56863 H 9.54331 -2.80902 -1.13549 H 8.30909 -2.10662 -2.22810 H 6.52158 -0.61868 2.23574 H 7.63173 0.75109 1.86222 H 5.96299 -1.68718 -1.37000 H 5.52858 -2.02501 0.33107 H 7.29372 -2.99752 1.90442 H 8.94440 -3.33639 1.29759 H 7.24905 -3.63538 -0.53247 H -7.69447 -4.31913 1.76471 H -8.67233 -5.25286 0.58869 H -6.23641 -5.33297 -0.01974 H -9.74844 -3.03611 1.07458 H -5.06699 -3.23129 -0.73077 H -5.54383 -3.18021 0.99230 H -7.94293 -5.37976 -1.86244 H -6.45205 -4.54051 -2.39624 H -8.59472 -0.91306 0.38863 H -7.69857 -1.78072 1.66801 H -6.40464 -2.00563 -2.51663 H -7.86511 -1.05370 -2.06111 H -9.97162 -2.23635 -1.29893 H -10.01028 -4.02627 -1.21837 H -8.49664 -3.24294 -3.06713 H 2.67794 -1.99787 -1.38256 H -0.10977 -5.12059 -2.40356 H 1.77603 -6.67275 -2.81432 H 4.56429 -3.56806 -1.78441 H 0.33568 -1.42642 -1.53638 H -1.95869 -0.59295 -1.62463 H -3.39893 -1.60842 -1.93311 H -2.76083 -3.17127 -0.12016 H -2.76931 -1.51158 0.54375 H -0.58521 -1.36990 0.62239 C 5.21782 -5.09402 2.13033 H 4.06791 -2.62262 2.35863 C 1.68881 -1.54029 2.07493 C 0.56154 -6.53476 1.07794 H 3.12939 -6.70302 1.49642 H 1.15824 -7.44992 1.05439 H -0.22657 -6.65569 1.82363 H 0.05816 -6.42038 0.11707 H 1.61728 -1.02001 1.11528 H 0.74727 -1.36859 2.59547 H 2.48503 -1.05186 2.64142 H 5.67574 -4.51640 2.93819 H 5.31679 -6.15548 2.37285 H 5.80301 -4.91106 1.22116 H 4.11371 -5.89024 -2.50626 Pre TS-8Si ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2343.947663 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2342.377358 M06-2X/6-31G(d,p) Derived free energy in solution = -4822.188328 Number of Imaginary Frequencies = 0 ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C 0.61688 6.08923 -1.59027 C 1.46958 5.03080 -1.20708 C 1.08160 7.11103 -2.42112 C 2.79072 5.00433 -1.71761 C 1.04017 3.99535 -0.33604 C 3.24669 6.04329 -2.54465 C 3.64005 3.94124 -1.39931 C 2.39449 7.09252 -2.89053 C 1.85783 2.86073 -0.14959 C -0.24775 4.08170 0.41087 C 3.17432 2.85372 -0.65080 O 1.42889 1.83160 0.65138 C 4.09344 1.71517 -0.39533 C -1.21159 3.07132 0.21508 C -0.54466 5.17288 1.26806 C -1.86738 5.33739 1.74865 C 0.44010 6.10546 1.65981 C -2.85294 4.40492 1.41154 C -2.18889 6.43692 2.56031 C -2.52748 3.25541 0.68073 C -3.58888 2.25595 0.39238 O -0.92388 1.99497 -0.58514 C 0.10721 7.18938 2.47518 C -1.20427 7.35863 2.91833 P 0.17660 0.93192 0.02641 C 4.64368 1.51619 0.90104 C 4.50382 0.87691 -1.46984 C -4.15671 1.48995 1.44994 C -4.08852 2.10521 -0.93163 C 5.46122 -0.12312 -1.22804 C 3.96291 1.04001 -2.89430 C 5.99253 -0.35985 0.05060 C 5.56365 0.47077 1.10237 C 7.01903 -1.49740 0.24881 C 4.31829 2.43641 2.08139 C -5.12552 1.18675 -1.17298 C -3.58749 2.95523 -2.10373 C -5.71905 0.44041 -0.13908 C -5.20826 0.60164 1.16043 C -6.92530 -0.49668 -0.37616 C -3.70649 1.63739 2.90842 C 5.57284 3.17270 2.56962 C 3.65431 1.66294 3.22928 C 3.32729 -0.25455 -3.42064 C 5.06703 1.51994 -3.84528 C -3.20629 0.31245 3.49539 C -4.83400 2.22001 3.77104 C -4.70583 3.84951 -2.65518 C -2.98687 2.08013 -3.21393 O 0.65596 0.14489 -1.17056 O -0.37085 0.19065 1.22401 C -9.76271 -0.98704 -1.20329 C -9.34974 -0.94908 0.28167 C -8.58154 -1.50174 -2.05059 C -8.14459 0.00101 0.45888 C -8.95904 -2.36952 0.74430 C -7.37234 -0.55928 -1.87382 C -6.56730 -1.94514 0.07052 C -8.19477 -2.92139 -1.59270 C -7.77964 -2.88573 -0.10818 C 8.62458 -3.71350 -0.93629 C 7.40940 -4.00419 -0.02942 C 9.28861 -2.38826 -0.50411 C 6.38131 -2.85989 -0.16170 C 7.87367 -4.11121 1.43702 C 8.27148 -1.23428 -0.64185 C 7.51033 -1.63440 1.72711 C 9.75043 -2.49719 0.96305 C 8.53210 -2.78375 1.86402 C -2.20682 -2.68996 1.96465 C -0.96145 -3.20129 2.40051 C -0.92639 -4.37028 3.19959 C -2.10736 -4.98781 3.57301 C -3.33708 -4.45956 3.14955 C -3.38519 -3.31953 2.34553 C 0.19486 -2.46822 1.99383 S 1.77112 -2.82058 2.45827 C 2.69981 -1.76294 1.28265 C 2.68287 -2.38334 -0.12509 N 1.32814 -2.42424 -0.65982 S 1.04200 -3.56836 -1.88626 C -0.68983 -4.02595 -1.58828 O 1.13215 -2.94938 -3.21139 O 1.92471 -4.70552 -1.58625 C -0.99132 -5.22984 -0.90536 C -2.33963 -5.57449 -0.76234 C -3.37686 -4.77929 -1.24731 C -3.04142 -3.58785 -1.88828 C -1.71433 -3.18024 -2.08311 H -0.41430 6.12845 -1.26573 H 0.41946 7.91901 -2.70454 H 4.25881 6.03835 -2.93187 H 4.66112 3.93890 -1.76248 H 2.74955 7.88783 -3.53313 H 1.47185 5.99743 1.35232 H -3.87247 4.54925 1.75050 H -3.19953 6.57828 2.92496 H 0.87024 7.89973 2.76634 H -1.45671 8.20150 3.54868 H 5.78753 -0.73613 -2.05464 H 3.15584 1.79878 -2.92913 H 5.95529 0.33397 2.09620 H 3.60480 3.23097 1.78985 H -5.48260 1.09302 -2.18452 H -2.78648 3.64999 -1.78702 H -5.65333 0.04604 1.97231 H -2.84928 2.33251 2.99700 H 6.04600 3.71660 1.72409 H 5.29806 3.91579 3.34861 H 6.31396 2.46973 3.00457 H 3.33262 2.36838 4.02491 H 2.75491 1.12655 2.86231 H 4.35060 0.92462 3.67893 H 2.54590 -0.60645 -2.72161 H 2.84536 -0.06764 -4.40404 H 4.07919 -1.06009 -3.55195 H 5.52798 2.45360 -3.46110 H 5.86162 0.75210 -3.95729 H 4.63928 1.73318 -4.84818 H -3.99513 -0.46775 3.48901 H -2.33288 -0.04341 2.91726 H -2.87406 0.46197 4.54495 H -5.20248 3.17019 3.33012 H -5.68494 1.51128 3.85342 H -4.45782 2.43709 4.79362 H -5.13326 4.46879 -1.83761 H -4.29786 4.53311 -3.43027 H -5.51930 3.24882 -3.11348 H -2.21557 1.39993 -2.79588 H -3.76538 1.46688 -3.71406 H -2.50307 2.72156 -3.98118 H -10.06028 0.02976 -1.54197 H -10.64434 -1.65202 -1.33612 H -10.20312 -0.58260 0.89280 H -8.87855 -1.52709 -3.12171 H -7.89699 0.05342 1.54055 H -8.42875 1.02873 0.14056 H -9.82927 -3.05464 0.64245 H -8.67380 -2.35457 1.81929 H -6.53735 -0.92820 -2.51080 H -7.66197 0.45298 -2.23433 H -6.27130 -1.96724 1.13886 H -5.70421 -2.32306 -0.52007 H -7.35809 -3.30348 -2.21608 H -9.05416 -3.61371 -1.73097 H -7.50682 -3.91074 0.22365 H 8.29963 -3.64786 -1.99802 H 9.35847 -4.54622 -0.86544 H 6.93799 -4.96262 -0.33811 H 10.16798 -2.18612 -1.15368 H 5.50530 -3.07756 0.48647 H 6.01435 -2.83642 -1.20977 H 8.59823 -4.94794 1.54658 H 7.00598 -4.33541 2.09589 H 8.75214 -0.27493 -0.34709 H 7.99275 -1.14155 -1.71294 H 6.65015 -1.84100 2.40264 H 7.99471 -0.69051 2.06315 H 10.24355 -1.55134 1.27825 H 10.50010 -3.31232 1.06632 H 8.86482 -2.86001 2.92213 H -2.21377 -1.79948 1.34379 H 0.02690 -4.78130 3.51784 H -2.08413 -5.88004 4.19010 H -4.33864 -2.92165 2.02252 H 0.03445 -1.52011 1.44623 H 2.26194 -0.76310 1.30319 H 3.71832 -1.71712 1.67451 H 3.08692 -3.39753 -0.10345 H 3.34913 -1.77192 -0.74297 H 0.99664 -1.46017 -0.93681 C -4.81489 -5.19389 -1.05709 H -3.83307 -2.94854 -2.27084 C -1.49410 -1.87290 -2.81486 C 0.01816 -6.19297 -0.31390 H -2.58025 -6.50535 -0.25487 H -0.51087 -6.96758 0.24776 H 0.62444 -6.67107 -1.08533 H 0.72208 -5.69664 0.35725 H -0.85177 -1.17224 -2.27267 H -1.02270 -2.04151 -3.78535 H -2.45844 -1.38312 -2.97382 H -5.46403 -4.74028 -1.80930 H -4.92839 -6.28014 -1.12130 H -5.18558 -4.88863 -0.07068 H -4.26026 -4.94730 3.44865 Post TS-8Si ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2343.967988 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2342.393171 M06-2X/6-31G(d,p) Derived free energy in solution = -4822.216194 Number of Imaginary Frequencies = 0 ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C -1.38800 6.10034 1.96952 C -2.11684 4.99397 1.48085 C -1.96260 6.98034 2.88923 C -3.42446 4.76782 1.98162 C -1.57593 4.10149 0.51762 C -3.99136 5.66648 2.89944 C -4.14388 3.63881 1.57714 C -3.26302 6.76946 3.34585 C -2.27235 2.90813 0.21474 C -0.27987 4.37557 -0.17680 C -3.55899 2.68472 0.73758 O -1.77075 2.02575 -0.70945 C -4.29388 1.42732 0.43348 C 0.74767 3.41444 -0.07762 C -0.05581 5.55378 -0.93566 C 1.24509 5.82139 -1.43476 C -1.09325 6.46606 -1.22571 C 2.27944 4.90204 -1.22527 C 1.49295 7.00270 -2.15181 C 2.02968 3.68250 -0.58800 C 3.12261 2.68285 -0.46580 O 0.50869 2.23177 0.57173 C -0.83226 7.63249 -1.94803 C 0.45788 7.90425 -2.40224 P -0.42015 1.21676 -0.29785 C -4.81444 1.19571 -0.87013 C -4.50244 0.45750 1.45518 C 3.57063 1.97038 -1.61302 C 3.75959 2.46876 0.78730 C -5.22246 -0.71064 1.15114 C -4.00745 0.65335 2.89236 C -5.71734 -0.97452 -0.13639 C -5.49554 -0.00727 -1.13396 C -6.50304 -2.27985 -0.39600 C -4.71766 2.23763 -1.98820 C 4.81107 1.53548 0.87216 C 3.37877 3.26066 2.04164 C 5.29183 0.85026 -0.25970 C 4.66345 1.09808 -1.49055 C 6.48485 -0.12884 -0.20579 C 2.92133 2.13427 -2.98970 C -6.10983 2.74404 -2.38691 C -3.96514 1.68841 -3.20936 C -3.13714 -0.51671 3.37082 C -5.18877 0.86715 3.84713 C 2.59277 0.77858 -3.64251 C 3.82211 2.95993 -3.91678 C 4.56161 4.09725 2.54737 C 2.84501 2.34015 3.14691 O -0.83359 0.18709 0.82880 O 0.18979 0.64126 -1.51395 C 9.37096 -0.75106 0.29851 C 8.81809 -0.59036 -1.13211 C 8.26049 -1.29786 1.21814 C 7.63307 0.39944 -1.11974 C 8.33746 -1.96013 -1.65808 C 7.07231 -0.31145 1.23121 C 6.03674 -1.53327 -0.71427 C 7.78809 -2.66908 0.69485 C 7.23196 -2.51135 -0.73238 C -7.63463 -4.82648 0.66776 C -6.39560 -4.82631 -0.25316 C -8.54790 -3.63488 0.30762 C -5.60881 -3.51228 -0.05912 C -6.84464 -4.94381 -1.72347 C -7.77304 -2.31379 0.50775 C -6.97410 -2.43147 -1.87946 C -8.99472 -3.75416 -1.16348 C -7.75320 -3.74955 -2.07841 C 2.67522 -3.17840 -1.78615 C 1.34897 -3.58733 -1.59199 C 1.03451 -4.94968 -1.71033 C 2.03281 -5.88043 -1.99165 C 3.35335 -5.46422 -2.17538 C 3.67146 -4.11038 -2.07675 C 0.28971 -2.52302 -1.39881 S -0.97723 -2.66439 -2.74551 C -2.22662 -1.86616 -1.68389 C -1.97474 -2.47953 -0.31547 N -0.48228 -2.42294 -0.07998 S -0.17126 -3.50464 1.29573 C 1.60908 -3.67105 1.63445 O -0.75072 -2.75962 2.41992 O -0.73597 -4.81754 0.95713 C 2.10651 -4.96470 1.94609 C 3.38297 -5.03864 2.51706 C 4.16004 -3.91752 2.80134 C 3.65165 -2.67138 2.44216 C 2.38524 -2.51247 1.87269 H -0.36943 6.28733 1.65742 H -1.39525 7.82783 3.25183 H -4.99313 5.50845 3.28141 H -5.14632 3.47197 1.95378 H -3.70322 7.45533 4.05813 H -2.11115 6.28143 -0.90988 H 3.27817 5.12003 -1.58378 H 2.48462 7.22247 -2.52947 H -1.63513 8.32705 -2.15929 H 0.65386 8.81019 -2.96115 H -5.40474 -1.42497 1.93959 H -3.36089 1.54905 2.97325 H -5.87299 -0.15988 -2.13096 H -4.15922 3.13422 -1.65540 H 5.26664 1.37802 1.83570 H 2.57055 3.98777 1.82866 H 5.02670 0.60085 -2.37716 H 1.95547 2.67328 -2.90082 H -6.64017 3.13715 -1.49313 H -6.01721 3.56902 -3.12535 H -6.72129 1.93571 -2.84037 H -3.79146 2.50343 -3.94402 H -2.97807 1.28247 -2.90631 H -4.53958 0.88362 -3.71374 H -2.31259 -0.69100 2.65616 H -2.68872 -0.27612 4.35843 H -3.72334 -1.45280 3.47788 H -5.81429 1.71645 3.50128 H -5.82526 -0.04124 3.90584 H -4.81660 1.10438 4.86666 H 3.49833 0.30466 -4.07692 H 2.16289 0.07540 -2.90260 H 1.85614 0.92215 -4.46161 H 4.03586 3.95188 -3.47016 H 4.78754 2.44090 -4.09835 H 3.31663 3.12258 -4.89262 H 4.94678 4.74281 1.72913 H 4.23319 4.75441 3.38087 H 5.38713 3.45319 2.91654 H 1.96742 1.77005 2.77778 H 3.62095 1.62436 3.49033 H 2.51645 2.94496 4.01891 H 9.73319 0.22919 0.67932 H 10.23889 -1.44662 0.29490 H 9.61992 -0.19987 -1.79593 H 8.65776 -1.41341 2.25010 H 7.28540 0.53921 -2.16530 H 7.97978 1.39295 -0.75775 H 9.19075 -2.67254 -1.69578 H 7.94787 -1.85492 -2.69458 H 6.29330 -0.70117 1.92181 H 7.42854 0.66417 1.63068 H 5.62092 -1.47564 -1.74193 H 5.23152 -1.93625 -0.06035 H 7.00003 -3.07902 1.35786 H 8.63400 -3.39116 0.69775 H 6.89664 -3.50260 -1.10681 H -7.31775 -4.75526 1.73156 H -8.19326 -5.78122 0.55176 H -5.74345 -5.68944 0.00351 H -9.44306 -3.64249 0.96693 H -4.71581 -3.52160 -0.71833 H -5.24144 -3.47430 0.98822 H -7.39339 -5.89876 -1.87848 H -5.95652 -4.95908 -2.39303 H -8.43438 -1.45223 0.26564 H -7.50539 -2.22522 1.58214 H -6.09750 -2.42714 -2.56537 H -7.63907 -1.58549 -2.16322 H -9.66594 -2.90743 -1.42737 H -9.57226 -4.69326 -1.31064 H -8.07560 -3.83320 -3.13916 H 2.92429 -2.12260 -1.72320 H 0.00747 -5.27284 -1.58712 H 1.77610 -6.93192 -2.08197 H 4.69126 -3.77948 -2.24167 H 0.74679 -1.53968 -1.51079 H -2.10035 -0.78273 -1.69387 H -3.22384 -2.11640 -2.05134 H -2.31396 -3.51845 -0.30212 H -2.47242 -1.92846 0.48451 H -0.59220 -0.75160 0.56810 C 5.48076 -4.05715 3.51639 H 4.23817 -1.77877 2.63775 C 1.94526 -1.10292 1.56823 C 1.38781 -6.28424 1.75698 H 3.76624 -6.02282 2.77285 H 2.06109 -7.09789 2.03747 H 0.48666 -6.35410 2.36951 H 1.07369 -6.43094 0.72373 H 1.76759 -0.94739 0.50082 H 1.03428 -0.83568 2.10639 H 2.72981 -0.40549 1.86513 H 5.99897 -3.09814 3.59638 H 5.32969 -4.43760 4.53308 H 6.14230 -4.76506 3.00571 H 4.12711 -6.19058 -2.40633 TS-9Si ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2343.952901 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2342.380970 M06-2X/6-31G(d,p) Derived free energy = -4822.176132 M06-2X/6-31G(d,p) Derived free energy in solution = -4822.185792 Number of Imaginary Frequencies = 1 (-61.70) ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C -0.68620 5.08345 2.45692 C -1.53076 4.08104 1.93157 C -1.04108 5.77571 3.61665 C -2.72534 3.76627 2.62609 C -1.20826 3.37084 0.74638 C -3.07252 4.47670 3.78624 C -3.56320 2.75293 2.15139 C -2.23323 5.47801 4.27573 C -1.99113 2.25462 0.36902 C -0.03859 3.74832 -0.09964 C -3.20433 1.99348 1.03284 O -1.64448 1.50431 -0.72692 C -4.16327 0.97276 0.53843 C 0.98978 2.80420 -0.25665 C 0.08416 5.02023 -0.71186 C 1.30521 5.37071 -1.34422 C -0.97654 5.95013 -0.71718 C 2.36589 4.45594 -1.37676 C 1.45292 6.63879 -1.92800 C 2.20935 3.16762 -0.85292 C 3.35161 2.21779 -0.86945 O 0.83506 1.55350 0.27566 C -0.81591 7.20485 -1.30915 C 0.39591 7.55011 -1.90776 P -0.24888 0.62306 -0.56910 C -4.32864 -0.24609 1.24650 C -5.05218 1.29345 -0.52236 C 3.76990 1.60636 -2.08415 C 4.04884 1.93450 0.33590 C -6.11659 0.41818 -0.81428 C -4.93268 2.59576 -1.31874 C -6.36777 -0.73293 -0.04191 C -5.44215 -1.05666 0.96403 C -7.64146 -1.59440 -0.21075 C -3.35485 -0.68758 2.33745 C 5.10508 1.00849 0.31393 C 3.72561 2.64136 1.65509 C 5.53146 0.38567 -0.87072 C 4.86011 0.71597 -2.06309 C 6.72218 -0.59777 -0.82483 C 3.10112 1.91521 -3.42636 C -2.80961 -2.09717 2.06406 C -4.01302 -0.62117 3.72054 C -6.18598 3.46628 -1.15691 C -4.63972 2.31604 -2.79707 C 2.69494 0.64080 -4.18330 C 4.01983 2.78049 -4.29739 C 4.91470 3.48399 2.13432 C 3.29456 1.63974 2.73234 O -0.47863 -0.54943 0.37630 O 0.24644 0.36936 -1.95926 C 7.90839 -3.33089 -1.13295 C 7.59769 -2.73805 0.25550 C 8.25972 -2.19025 -2.10939 C 6.39724 -1.77438 0.14490 C 8.82923 -1.96934 0.77939 C 7.06534 -1.21780 -2.21858 C 7.99376 0.14434 -0.31206 C 9.49569 -1.42739 -1.59037 C 9.18544 -0.83200 -0.20196 C -9.41436 -3.45244 -1.75415 C -9.82481 -1.99029 -1.48760 C -8.53292 -3.95657 -0.59377 C -8.56064 -1.11021 -1.37921 C -10.62049 -1.90897 -0.16891 C -7.26432 -3.08187 -0.49377 C -8.47723 -1.52975 1.10410 C -9.32317 -3.87436 0.72957 C -9.73994 -2.41173 0.99294 C -2.21516 -3.77115 -1.39448 C -1.21981 -2.99722 -2.04012 C -1.59101 -1.82973 -2.75049 C -2.93045 -1.48506 -2.85133 C -3.90423 -2.27057 -2.23391 C -3.54902 -3.40861 -1.49653 C 0.15044 -3.39894 -1.93436 S 1.31541 -2.83428 -3.07696 C 2.77649 -2.79054 -1.97920 C 2.39233 -1.90057 -0.77898 N 1.21172 -2.41833 -0.09506 S 1.41694 -3.67497 1.03716 C 2.68026 -3.10744 2.20752 O 0.12419 -3.83268 1.70330 O 1.95274 -4.81344 0.26746 C 3.97809 -3.68121 2.20912 C 4.91727 -3.14480 3.09821 C 4.62637 -2.08967 3.96091 C 3.32447 -1.59132 3.96580 C 2.32873 -2.06895 3.10863 H 0.25721 5.32988 1.98864 H -0.38657 6.54397 4.00777 H -3.98905 4.25182 4.31890 H -4.50163 2.54749 2.65467 H -2.50349 6.01866 5.17356 H -1.93575 5.71177 -0.27661 H 3.31413 4.74047 -1.81684 H 2.38341 6.92246 -2.40547 H -1.63561 7.91170 -1.30540 H 0.51435 8.52470 -2.36344 H -6.77678 0.68459 -1.62269 H -4.09026 3.21591 -0.95580 H -5.60407 -1.93929 1.56420 H -2.47033 -0.01734 2.36661 H 5.61931 0.79116 1.23835 H 2.88508 3.35312 1.53883 H 5.17587 0.28791 -2.99916 H 2.16302 2.48667 -3.27446 H -2.39149 -2.15580 1.03859 H -2.00303 -2.33528 2.78623 H -3.59836 -2.87069 2.16928 H -3.26985 -0.87262 4.50714 H -4.38954 0.40441 3.91688 H -4.86192 -1.33338 3.79553 H -6.39433 3.63358 -0.07836 H -6.02476 4.45595 -1.63546 H -7.07392 2.99382 -1.62665 H -3.69793 1.73581 -2.88928 H -5.46446 1.74690 -3.27486 H -4.50758 3.27245 -3.34672 H 3.57517 0.11989 -4.61468 H 2.17160 -0.05995 -3.50716 H 2.00750 0.89925 -5.01686 H 4.29451 3.71239 -3.76110 H 4.95182 2.23467 -4.55761 H 3.49920 3.06254 -5.23743 H 5.21539 4.20045 1.34005 H 4.62852 4.06641 3.03617 H 5.78678 2.84682 2.39203 H 4.14279 0.99408 3.04023 H 2.92460 2.18060 3.62928 H 2.47303 0.99818 2.35096 H 7.02886 -3.89837 -1.50973 H 8.75794 -4.04502 -1.06015 H 7.35080 -3.56092 0.95969 H 8.48284 -2.61735 -3.11132 H 6.15146 -1.40289 1.16149 H 5.51265 -2.33461 -0.22447 H 9.69216 -2.66289 0.88581 H 8.61466 -1.55007 1.78721 H 7.33107 -0.41700 -2.94409 H 6.18833 -1.77188 -2.62156 H 7.82019 0.59771 0.68707 H 8.25385 0.97514 -1.00514 H 9.76855 -0.61576 -2.30026 H 10.36689 -2.11557 -1.52303 H 10.07809 -0.28571 0.17325 H -8.85738 -3.52270 -2.71437 H -10.32029 -4.09076 -1.84883 H -10.45923 -1.62624 -2.32491 H -8.24051 -5.01216 -0.78464 H -8.88155 -0.05817 -1.20989 H -8.00978 -1.15202 -2.34539 H -11.54260 -2.52659 -0.24220 H -10.93832 -0.86005 0.02057 H -6.61585 -3.49663 0.30611 H -6.70073 -3.15909 -1.44617 H -8.77437 -0.47805 1.31412 H -7.88094 -1.87830 1.97464 H -8.69817 -4.24935 1.56977 H -10.22576 -4.52186 0.67339 H -10.31507 -2.35630 1.94279 H -1.92128 -4.63731 -0.80967 H -0.82575 -1.16243 -3.12940 H -3.21444 -0.58594 -3.38536 H -4.31047 -3.99795 -0.99718 H 0.40080 -4.29298 -1.37583 H 3.05075 -3.79773 -1.66529 H 3.58575 -2.34675 -2.56481 H 2.13169 -0.89981 -1.13255 H 3.24572 -1.81763 -0.09696 H 0.46195 -1.65346 0.17171 C 5.69259 -1.49052 4.84276 H 3.06396 -0.79488 4.65760 C 0.94989 -1.46285 3.23909 C 4.44885 -4.84480 1.35936 H 5.91622 -3.57213 3.10724 H 5.46642 -5.11247 1.65326 H 3.80903 -5.72019 1.47427 H 4.45498 -4.61047 0.29226 H 0.55283 -1.05279 2.30591 H 0.23733 -2.21318 3.58766 H 0.98177 -0.64984 3.96815 H 6.17720 -0.64461 4.33923 H 5.27363 -1.11335 5.78000 H 6.47277 -2.21856 5.08197 H -4.94359 -1.97369 -2.31746 Pre TS-9Si ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2343.952948 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2342.383094 M06-2X/6-31G(d,p) Derived free energy in solution = -4822.188011 Number of Imaginary Frequencies = 0 ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C 0.44167 5.30880 1.48061 C -0.60019 4.43891 1.09481 C 0.25973 6.21093 2.53090 C -1.82346 4.47903 1.80947 C -0.45031 3.51736 0.02894 C -1.99518 5.39967 2.85518 C -2.85650 3.59543 1.47709 C -0.95627 6.26040 3.21217 C -1.43719 2.53330 -0.18151 C 0.72013 3.55700 -0.89421 C -2.66328 2.60241 0.50822 O -1.25389 1.58529 -1.15600 C -3.77784 1.66818 0.19238 C 1.55502 2.42374 -0.96862 C 1.01522 4.69565 -1.68717 C 2.22769 4.73494 -2.42147 C 0.13108 5.79227 -1.77922 C 3.10840 3.64898 -2.37590 C 2.54950 5.86732 -3.18643 C 2.77451 2.49071 -1.66637 C 3.75390 1.37894 -1.59498 O 1.24440 1.29935 -0.24746 C 0.46188 6.90825 -2.55103 C 1.66951 6.94848 -3.24740 P -0.09170 0.47066 -0.79657 C -4.21117 0.70714 1.15192 C -4.47264 1.78590 -1.04340 C 4.54178 1.21135 -0.42544 C 3.95883 0.52342 -2.71204 C -5.55868 0.93256 -1.30136 C -4.13048 2.85610 -2.08468 C -6.02829 0.00686 -0.35544 C -5.33472 -0.09129 0.86477 C -7.29221 -0.82481 -0.67141 C -3.53314 0.54565 2.51592 C 4.93482 -0.48738 -2.62956 C 3.18751 0.69827 -4.02324 C 5.68642 -0.70526 -1.45867 C 5.47350 0.16140 -0.37389 C 6.73079 -1.83650 -1.33167 C 4.44036 2.15873 0.77255 C -3.06140 -0.89350 2.76765 C -4.46211 1.00840 3.64573 C -5.29996 3.83009 -2.28061 C -3.71318 2.22382 -3.41968 C 3.95048 1.42002 2.02157 C 5.77618 2.86516 1.03909 C 2.55236 -0.61435 -4.51104 C 4.10051 1.28195 -5.10817 O -0.51438 -0.33905 0.42218 O 0.21528 -0.27510 -2.06135 C 7.49421 -4.73177 -1.24273 C 7.41294 -3.87900 0.03921 C 7.89428 -3.83386 -2.43078 C 6.35040 -2.77415 -0.14415 C 8.78671 -3.23201 0.31811 C 6.83877 -2.72231 -2.61559 C 8.13836 -1.22303 -1.06161 C 9.27009 -3.19366 -2.15529 C 9.19042 -2.33844 -0.87456 C -9.47536 -1.50730 -2.58603 C -9.75694 -0.66792 -1.32098 C -8.31855 -2.49135 -2.30810 C -8.49252 0.13439 -0.94457 C -10.14069 -1.60191 -0.15600 C -7.04497 -1.69959 -1.93792 C -7.71321 -1.78096 0.49290 C -8.70521 -3.42267 -1.14199 C -8.98070 -2.57941 0.11943 C -1.64459 -5.21284 -0.75396 C -1.45820 -3.81211 -0.66441 C -2.56192 -2.98012 -0.35462 C -3.81352 -3.53037 -0.13069 C -3.96940 -4.91513 -0.22373 C -2.89375 -5.76274 -0.54032 C -0.21206 -3.14510 -0.81967 S 1.26537 -3.83034 -1.21753 C 2.36295 -2.38834 -0.91214 C 2.64589 -2.18059 0.58950 N 1.42125 -2.03008 1.34893 S 1.29222 -2.60326 2.90499 C 2.12619 -1.41937 3.98964 Cl -5.53284 -5.61993 0.07574 O -0.13605 -2.59628 3.22387 O 2.07236 -3.84801 2.95547 C 1.65983 -0.07466 4.16508 C 2.41098 0.76343 5.06101 C 3.54940 0.24133 5.73114 C 3.95905 -1.05438 5.53224 C 3.24021 -1.89188 4.65038 C 0.54343 0.49273 3.49102 C 0.21034 1.81496 3.68506 C 0.94478 2.63772 4.56647 C 2.01959 2.11618 5.24623 H 1.40527 5.28606 0.98892 H 1.06649 6.87221 2.81963 H -2.92788 5.44416 3.40495 H -3.80740 3.65863 1.99250 H -1.09130 6.96215 4.02502 H -0.82337 5.79155 -1.26998 H 4.05812 3.69978 -2.89541 H 3.47830 5.91298 -3.74286 H -0.22286 7.74434 -2.61154 H 1.92086 7.81677 -3.84271 H -6.07265 1.02495 -2.24640 H -3.27921 3.48316 -1.75832 H -5.66637 -0.78246 1.62125 H -2.62188 1.16766 2.57535 H 5.09394 -1.10257 -3.49862 H 2.34596 1.40862 -3.88990 H 6.05133 0.02873 0.52862 H 3.70820 2.96929 0.58693 H -2.37981 -1.21977 1.96069 H -2.49984 -0.94396 3.72505 H -3.91163 -1.60365 2.82933 H -4.81320 2.04428 3.45785 H -5.34797 0.34431 3.73331 H -3.91715 0.99888 4.61389 H -5.59403 4.26991 -1.30351 H -4.99522 4.65844 -2.95550 H -6.18164 3.32358 -2.72638 H -2.89386 1.49187 -3.25942 H -4.56484 1.70339 -3.90573 H -3.34390 3.01026 -4.11209 H 4.67514 0.64582 2.35034 H 3.80546 2.14179 2.85266 H 2.97626 0.93270 1.81163 H 6.55661 2.14906 1.37170 H 6.12548 3.37606 0.11632 H 5.64771 3.63264 1.83218 H 2.00314 -1.11385 -3.69053 H 1.83162 -0.40184 -5.32935 H 3.31529 -1.31847 -4.90375 H 4.53635 2.24434 -4.76839 H 4.92980 0.58302 -5.34897 H 3.51773 1.47428 -6.03425 H 6.51164 -5.21315 -1.44295 H 8.24154 -5.54507 -1.11182 H 7.12842 -4.52746 0.89636 H 7.95128 -4.44849 -3.35549 H 6.26494 -2.20911 0.80815 H 5.36154 -3.24430 -0.33289 H 9.55302 -4.02245 0.47637 H 8.73942 -2.62545 1.24925 H 7.13333 -2.10143 -3.49084 H 5.85701 -3.19534 -2.84215 H 8.13379 -0.59052 -0.14854 H 8.43573 -0.56701 -1.90981 H 9.57559 -2.56071 -3.01735 H 10.04145 -3.98610 -2.03614 H 10.18359 -1.88069 -0.67416 H -9.21075 -0.83917 -3.43500 H -10.38922 -2.06926 -2.87942 H -10.59497 0.03449 -1.52206 H -8.12419 -3.10036 -3.21771 H -8.69697 0.75304 -0.04245 H -8.26926 0.83745 -1.77463 H -11.06344 -2.16830 -0.41058 H -10.35970 -1.00357 0.75570 H -6.20664 -2.40709 -1.75601 H -6.75643 -1.07385 -2.80903 H -7.92162 -1.19639 1.41666 H -6.89969 -2.50230 0.72133 H -7.88508 -4.14573 -0.94575 H -9.60909 -4.01277 -1.40995 H -9.25624 -3.25221 0.96060 H -0.80319 -5.86241 -0.97450 H -2.39863 -1.90969 -0.27148 H -4.65346 -2.90141 0.12873 H -3.05094 -6.83329 -0.59789 H -0.22675 -2.06366 -0.68906 H 1.86265 -1.52456 -1.36562 H 3.28538 -2.60194 -1.45577 H 3.28728 -1.29205 0.65336 H 3.19543 -3.03132 0.99879 H 0.76076 -1.25900 1.10409 H 4.09851 0.89542 6.40332 H 4.83226 -1.44370 6.04612 H 3.55115 -2.91691 4.48693 H -0.05145 -0.09652 2.80618 H -0.63133 2.23288 3.14690 H 0.65883 3.67674 4.70183 H 2.59832 2.73386 5.92771 Post TS-9Si ONIOM(B3LYP/6-31G(d,p):UFF) Energy = -2343.984411 ONIOM(B3LYP/6-31G(d,p):UFF) Free Energy = -2342.410350 M06-2X/6-31G(d,p) Derived free energy in solution = -4822.222249 Number of Imaginary Frequencies = 0 ONIOM(B3LYP/6-31G(d,p):UFF) Geometry C -0.27673 6.17001 1.62902 C -1.14206 5.18161 1.10812 C -0.76091 7.16190 2.48452 C -2.49823 5.18711 1.51920 C -0.69035 4.18198 0.20297 C -2.97263 6.19594 2.37297 C -3.36047 4.17465 1.09382 C -2.10663 7.18103 2.84739 C -1.54462 3.09398 -0.10917 C 0.67258 4.24699 -0.40753 C -2.88299 3.10713 0.32694 O -1.14277 2.09578 -0.96536 C -3.79360 1.96918 0.03986 C 1.55031 3.16606 -0.19767 C 1.12576 5.37752 -1.13508 C 2.50070 5.48517 -1.46466 C 0.24762 6.40407 -1.54339 C 3.38533 4.45685 -1.12085 C 2.97377 6.62121 -2.14047 C 2.91277 3.27583 -0.53546 C 3.85664 2.15322 -0.28068 O 1.09056 2.03551 0.42524 C 0.73206 7.52395 -2.22294 C 2.09152 7.63594 -2.51378 P 0.11419 1.15466 -0.52282 C -4.33116 1.78359 -1.26249 C -4.18614 1.09903 1.09350 C 4.19227 1.79087 1.05365 C 4.45854 1.45600 -1.36945 C -5.11722 0.08122 0.82948 C -3.65344 1.24797 2.52103 C -5.65076 -0.13310 -0.45149 C -5.22824 0.72128 -1.48880 C -6.69845 -1.25062 -0.65718 C -4.02643 2.74551 -2.41416 C 5.38832 0.43400 -1.09914 C 4.16499 1.80234 -2.83415 C 5.70573 0.04075 0.21361 C 5.07689 0.72062 1.26958 C 6.70733 -1.09319 0.52916 C 3.67722 2.56170 2.27284 C -5.29930 3.46342 -2.88173 C -3.34083 2.02757 -3.58454 C -2.99796 -0.04346 3.01796 C -4.76739 1.69090 3.47796 C 2.86600 1.65559 3.21036 C 4.83329 3.23177 3.02694 C 3.68463 0.58426 -3.63726 C 5.39739 2.42762 -3.50092 O -0.42566 0.12028 0.54967 O 0.72834 0.58667 -1.74335 C 9.46462 -2.27109 0.54249 C 8.35650 -2.83386 -0.36930 C 8.82865 -1.68912 1.82030 C 7.37752 -1.70207 -0.74676 C 7.59048 -3.94856 0.37232 C 7.85324 -0.55305 1.44132 C 5.96637 -2.24380 1.27400 C 8.05919 -2.80069 2.56667 C 6.95326 -3.37001 1.65179 C -7.60978 -3.84236 -1.85115 C -8.23315 -2.49893 -2.28095 C -7.15227 -3.74802 -0.38168 C -7.18545 -1.37355 -2.13770 C -9.44931 -2.18391 -1.38633 C -6.09776 -2.62964 -0.24336 C -7.94859 -0.95882 0.22784 C -8.36456 -3.42839 0.51869 C -8.99321 -2.08714 0.08361 C 2.25707 -2.48248 -1.84512 C 1.05663 -3.16344 -2.08057 C 1.10072 -4.49293 -2.51473 C 2.32317 -5.13445 -2.70849 C 3.50414 -4.43554 -2.46536 C 3.48248 -3.11091 -2.03503 C -0.22729 -2.39031 -1.90230 S -1.52652 -2.75481 -3.15681 C -2.63889 -1.72022 -2.14700 C -2.38840 -2.17715 -0.70780 N -0.91232 -2.41615 -0.52177 S -0.63102 -3.89516 0.41034 C -1.54707 -3.60600 1.94234 Cl 5.05290 -5.23372 -2.71443 O -1.28133 -5.01872 -0.27670 O 0.79826 -3.93666 0.71335 C -1.00037 -2.86774 3.04374 C -1.77355 -2.85502 4.25793 C -3.02392 -3.52514 4.31070 C -3.51497 -4.20765 3.22371 C -2.75810 -4.26405 2.03484 C 0.23096 -2.15594 3.02617 C 0.66884 -1.48221 4.14431 C -0.08643 -1.47821 5.33842 C -1.28267 -2.15258 5.39063 H 0.77910 6.17725 1.39554 H -0.08794 7.91641 2.87114 H -4.01038 6.21412 2.68474 H -4.39862 4.18189 1.40612 H -2.47650 7.95229 3.51063 H -0.81558 6.34383 -1.35173 H 4.44003 4.55259 -1.34919 H 4.02400 6.71939 -2.38889 H 0.04982 8.30736 -2.52684 H 2.46125 8.50702 -3.03916 H -5.43700 -0.54954 1.64526 H -2.85839 2.01777 2.57537 H -5.61644 0.59727 -2.48586 H -3.33180 3.54719 -2.09434 H 5.86093 -0.04916 -1.93733 H 3.34489 2.54275 -2.91136 H 5.29979 0.43431 2.28640 H 3.00313 3.38727 1.97387 H -5.78926 3.96599 -2.02030 H -5.04343 4.23918 -3.63481 H -6.01953 2.75463 -3.34175 H -2.40298 1.54479 -3.24143 H -4.00020 1.25478 -4.03177 H -3.07577 2.76079 -4.37592 H -2.24153 -0.39116 2.28789 H -2.48573 0.14341 3.98551 H -3.74544 -0.84923 3.17007 H -5.23460 2.63000 3.11454 H -5.55489 0.91262 3.56533 H -4.34703 1.88211 4.48842 H 3.51258 0.90098 3.70511 H 2.37868 2.26657 3.99986 H 2.07194 1.12516 2.64501 H 5.52065 2.47952 3.46814 H 5.40981 3.88270 2.33518 H 4.43485 3.86562 3.84790 H 2.79981 0.13137 -3.15365 H 3.38628 0.90009 -4.65981 H 4.47571 -0.18777 -3.73405 H 5.75200 3.30161 -2.91610 H 6.22707 1.69323 -3.57751 H 5.14068 2.77738 -4.52367 H 10.03442 -1.48043 0.00644 H 10.18432 -3.07640 0.80825 H 8.81423 -3.25150 -1.29249 H 9.62824 -1.28622 2.47944 H 6.61217 -2.12356 -1.43056 H 7.93479 -0.91517 -1.30249 H 8.28431 -4.77744 0.63416 H 6.80147 -4.37238 -0.28660 H 7.45561 -0.11517 2.38057 H 8.40707 0.25649 0.91582 H 5.15822 -2.65610 0.62995 H 5.48265 -1.87223 2.20285 H 7.60932 -2.39232 3.49833 H 8.75928 -3.61179 2.86510 H 6.40695 -4.17573 2.18881 H -6.74366 -4.08678 -2.50492 H -8.35362 -4.66122 -1.96606 H -8.56181 -2.56661 -3.34090 H -6.70573 -4.71774 -0.07092 H -7.64859 -0.41913 -2.47374 H -6.32666 -1.59560 -2.80977 H -10.21773 -2.98074 -1.49446 H -9.91791 -1.22630 -1.70335 H -5.73195 -2.61923 0.80520 H -5.23039 -2.87161 -0.88987 H -8.40456 0.01240 -0.06736 H -7.67141 -0.87416 1.30027 H -8.04360 -3.37133 1.58218 H -9.11819 -4.24285 0.44323 H -9.87089 -1.86369 0.72843 H 2.22634 -1.44886 -1.51750 H 0.17834 -5.03705 -2.68754 H 2.35927 -6.16470 -3.04369 H 4.40521 -2.57424 -1.86312 H 0.01494 -1.33555 -2.03405 H -3.67619 -1.88116 -2.44397 H -2.39323 -0.66415 -2.28214 H -2.92762 -3.10941 -0.53688 H -2.72139 -1.43045 0.01663 H -0.46111 -0.82636 0.22179 H -3.59023 -3.48836 5.23738 H -4.46974 -4.72064 3.27467 H -3.10794 -4.85057 1.19335 H 0.83865 -2.15894 2.13271 H 1.61446 -0.95180 4.10742 H 0.27954 -0.94199 6.20852 H -1.87949 -2.15410 6.29847 Cartesian coordinates and energies for the truncated TS 4-ClC6H4 replaced for H TS-4Re M06-2X/6-31G(d,p) Energy = -4085.498203 C -2.29697 6.45651 0.66559 C -1.18172 7.23347 0.27486 C 0.01213 6.61384 -0.01028 C 0.14655 5.20282 0.09093 C -0.96649 4.41592 0.53034 C -2.19293 5.08891 0.79139 C 1.35766 4.55725 -0.26216 C 1.48903 3.18452 -0.25190 C 0.37527 2.41638 0.20123 C -0.80613 2.99013 0.65218 C -1.89898 2.13509 1.20196 C -2.40625 1.08290 0.44968 C -3.60116 0.38406 0.79731 C -4.20140 0.70815 1.99623 C -3.64169 1.65628 2.88985 C -2.47020 2.38117 2.49907 C -4.22131 1.89949 4.16421 C -3.65737 2.79897 5.03876 C -2.48027 3.49141 4.67034 C -1.90530 3.29178 3.43468 O -1.80181 0.75334 -0.74895 O 0.52336 1.04444 0.27374 C -4.23285 -0.61774 -0.12565 C 2.77506 2.54658 -0.69056 C 3.13717 2.54498 -2.05878 C 4.38211 2.01329 -2.42372 C 5.27585 1.48272 -1.49225 C 4.88861 1.48310 -0.14845 C 3.66232 2.00833 0.27290 C -4.28735 -1.98632 0.22755 C -4.96202 -2.87661 -0.62004 C -5.58155 -2.46545 -1.80081 C -5.50448 -1.11041 -2.13335 C -4.84686 -0.17841 -1.32574 C 3.35390 2.03501 1.76981 C 2.24525 3.13481 -3.15371 C 6.64841 0.98313 -1.92927 C -3.65252 -2.53774 1.50462 C -6.35105 -3.45655 -2.66578 C -4.86022 1.28800 -1.75809 P -0.30744 0.05185 -0.76422 O -0.31415 -1.29838 -0.07053 O 0.20065 0.13221 -2.17167 C -6.29362 1.85509 -1.77488 C -4.16299 1.49472 -3.11583 C -2.67666 -3.69260 1.22008 C -4.72589 -2.96965 2.52358 C -5.89832 -3.44185 -4.13686 C -7.87108 -3.22430 -2.55922 C 4.34568 2.93897 2.52822 C 3.30966 0.62231 2.37814 C 6.95336 -0.44613 -1.44677 C 7.75845 1.95571 -1.48417 C 1.93144 2.12869 -4.27623 C 2.86299 4.42454 -3.73048 H -3.24806 6.94228 0.86334 H -1.27551 8.31178 0.18700 H 0.87264 7.19359 -0.33408 H -3.06142 4.51126 1.08224 H 2.20004 5.16700 -0.57676 H -5.12703 0.21313 2.27549 H -5.11691 1.34842 4.43929 H -4.10558 2.97149 6.01279 H -2.02302 4.18515 5.36991 H -0.99966 3.82443 3.16993 H 4.67129 2.02736 -3.47208 H 5.57181 1.09024 0.60005 H -5.01766 -3.92598 -0.33967 H -5.98346 -0.76035 -3.04351 H 2.36126 2.47187 1.90241 H 1.28926 3.40286 -2.69820 H 6.64938 0.96639 -3.02744 H -3.06858 -1.73361 1.95968 H -6.14586 -4.45943 -2.26643 H -4.30174 1.86768 -1.01983 H -6.77512 1.74801 -0.79751 H -6.28010 2.92011 -2.03186 H -6.92170 1.34425 -2.51282 H -3.13261 1.13234 -3.08467 H -4.68924 0.97131 -3.92198 H -4.14276 2.55961 -3.37300 H -1.89515 -3.38296 0.52423 H -2.19104 -4.01621 2.14723 H -3.18536 -4.56768 0.80087 H -5.40138 -2.14605 2.77596 H -5.33810 -3.78916 2.13083 H -4.25770 -3.31956 3.45042 H -4.82386 -3.62846 -4.22878 H -6.42675 -4.21138 -4.70984 H -6.10756 -2.47704 -4.61081 H -8.20749 -3.28152 -1.51955 H -8.14386 -2.23525 -2.94335 H -8.42165 -3.97336 -3.13921 H 4.34593 3.95513 2.12143 H 4.07675 2.99761 3.58869 H 5.36985 2.55533 2.46587 H 3.06586 0.67060 3.44489 H 2.54397 0.01396 1.88980 H 4.27462 0.11091 2.28559 H 6.19879 -1.15896 -1.79622 H 7.92703 -0.77988 -1.82130 H 6.98432 -0.50457 -0.35352 H 7.56985 2.96585 -1.85966 H 7.81603 2.01228 -0.39160 H 8.73617 1.62918 -1.85577 H 1.29901 2.60462 -5.03422 H 1.38891 1.26841 -3.87861 H 2.83944 1.78246 -4.78358 H 3.04858 5.16887 -2.94951 H 3.81883 4.22139 -4.22654 H 2.19176 4.87178 -4.47170 C 0.82194 -2.93827 -2.82785 S 2.29298 -2.74424 -3.73067 N 1.69043 -2.84508 -0.91221 H 0.35131 -1.99271 -2.55907 S 1.79655 -4.41512 -0.16949 H 0.92868 -2.23775 -0.46777 O 0.41566 -4.77829 0.13601 O 2.61157 -5.22014 -1.08424 C 4.32340 -4.10572 3.64313 C 2.74182 -4.19694 1.34903 C 3.96920 -4.83037 1.37232 C 4.76954 -4.78356 2.53343 H 4.93237 -4.06659 4.54232 H 4.30177 -5.37368 0.49581 H 5.72986 -5.28851 2.54089 C 3.06732 -3.44382 3.65056 C 2.23189 -3.47722 2.47957 C 0.98716 -2.79369 2.51864 C 0.59431 -2.11925 3.65453 C 1.40854 -2.09656 4.80917 C 2.62068 -2.74579 4.80371 H 0.33311 -2.77887 1.65842 H -0.35405 -1.59173 3.65218 H 1.07689 -1.56285 5.69449 H 3.26043 -2.73398 5.68183 C 2.96643 -2.15475 -1.17160 H 3.13279 -1.37882 -0.41777 H 3.77883 -2.88210 -1.12097 C 2.94030 -1.49439 -2.56648 H 2.27518 -0.62815 -2.57175 H 3.94069 -1.19992 -2.88506 H 0.17381 -3.77906 -2.96163 TS-4Si M06-2X/6-31G(d,p) Energy = -4085.497369 C 1.88075 5.11883 3.73609 C 0.62194 5.70393 4.00823 C -0.46894 5.35622 3.24675 C -0.34959 4.42046 2.18391 C 0.93012 3.85787 1.87705 C 2.03199 4.22549 2.69888 C -1.47784 4.01738 1.42867 C -1.40501 3.03404 0.46353 C -0.12303 2.47173 0.17850 C 1.04249 2.93176 0.78089 C 2.37860 2.48233 0.29547 C 2.67851 1.13014 0.20436 C 3.98624 0.64444 -0.09561 C 4.96770 1.57803 -0.35784 C 4.69752 2.96764 -0.41163 C 3.38060 3.43637 -0.10373 C 5.70439 3.89837 -0.78510 C 5.42367 5.24040 -0.88943 C 4.11282 5.70323 -0.62896 C 3.12108 4.82836 -0.24417 O 1.69362 0.20453 0.50875 O -0.05024 1.52482 -0.82121 C 4.32420 -0.81683 -0.10509 C -2.64916 2.61274 -0.26116 C -2.83964 2.96438 -1.61866 C -4.04905 2.63065 -2.24192 C -5.08115 1.96945 -1.57289 C -4.86747 1.62489 -0.23521 C -3.67913 1.93458 0.43848 C 4.38896 -1.53671 1.11033 C 4.79307 -2.87593 1.08429 C 5.14475 -3.52842 -0.09736 C 5.06420 -2.80095 -1.28774 C 4.66396 -1.45967 -1.32196 C -3.55433 1.52982 1.90857 C -1.80307 3.75681 -2.41569 C -6.41237 1.70507 -2.26745 C 4.08168 -0.89581 2.46315 C 5.64609 -4.96705 -0.06593 C 4.64216 -0.74288 -2.67422 P 0.45416 -0.03873 -0.55372 O 0.90338 -0.54982 -1.88950 O -0.59395 -0.81792 0.21754 C 3.67299 -1.40244 -3.67216 C 6.05919 -0.63119 -3.27069 C 5.32151 -0.88503 3.37833 C 2.88155 -1.56834 3.15523 C 7.14595 -5.04461 -0.41082 C 4.82636 -5.90310 -0.97035 C -3.54946 0.00115 2.08095 C -4.64433 2.18661 2.77723 C -7.51397 2.63500 -1.72102 C -6.85646 0.23374 -2.18965 C -2.35470 5.13628 -2.82777 C -1.28278 2.97822 -3.63806 H 2.73677 5.37296 4.35440 H 0.51848 6.41352 4.82375 H -1.44750 5.78093 3.45552 H 3.00164 3.78110 2.51048 H -2.43833 4.47930 1.64080 H 5.97877 1.23637 -0.56095 H 6.70084 3.52287 -1.00293 H 6.19836 5.94210 -1.18405 H 3.88370 6.75929 -0.73821 H 2.12152 5.20126 -0.05768 H -4.20305 2.92123 -3.27876 H -5.65669 1.11773 0.31359 H 4.85399 -3.42671 2.02000 H 5.33790 -3.28350 -2.22269 H -2.59075 1.88711 2.27592 H -0.94517 3.94135 -1.76517 H -6.27463 1.95073 -3.32898 H 3.80783 0.14772 2.29100 H 5.52752 -5.32427 0.96559 H 4.27603 0.27297 -2.51207 H 2.65144 -1.35760 -3.28849 H 3.69984 -0.86978 -4.62978 H 3.93989 -2.44675 -3.87140 H 6.03733 -0.05871 -4.20457 H 6.74843 -0.13033 -2.58287 H 6.47950 -1.61760 -3.49627 H 6.16229 -0.37384 2.89866 H 5.10007 -0.36612 4.31771 H 5.64865 -1.89978 3.62940 H 1.99481 -1.51028 2.51878 H 3.08563 -2.62223 3.37648 H 2.65864 -1.06563 4.10349 H 7.33338 -4.69875 -1.43334 H 7.51115 -6.07483 -0.33337 H 7.73839 -4.41984 0.26452 H 3.76370 -5.87315 -0.71059 H 4.92991 -5.62434 -2.02541 H 5.17088 -6.93823 -0.87184 H -2.69952 -0.43838 1.55224 H -3.45587 -0.26296 3.13982 H -4.47682 -0.45233 1.71068 H -4.48927 1.93857 3.83291 H -4.63289 3.27721 2.68077 H -5.64691 1.84143 2.50154 H -7.22263 3.68557 -1.81230 H -8.45260 2.49109 -2.26764 H -7.70796 2.43430 -0.66167 H -6.10750 -0.43736 -2.62343 H -7.02753 -0.08163 -1.15490 H -7.79328 0.08496 -2.73712 H -1.57944 5.71988 -3.33601 H -2.69133 5.70547 -1.95544 H -3.20376 5.04487 -3.51403 H -0.80006 2.04654 -3.33216 H -2.08995 2.74273 -4.34129 H -0.54097 3.57558 -4.17941 S -2.36141 -4.15689 -0.58415 N -2.00598 -2.56204 -1.21117 S -2.21078 -2.04940 -4.03838 C -2.81210 -0.86910 -2.78519 H -2.03620 -0.13511 -2.56201 H -3.68702 -0.34856 -3.17517 C -3.16455 -1.71189 -1.54944 H -3.39379 -1.04950 -0.71060 H -4.02379 -2.34827 -1.76842 H -1.33547 -2.00678 -0.58420 O -1.05329 -4.72942 -0.27958 O -3.24988 -4.75831 -1.58300 C -4.96649 -3.83802 3.17020 C -5.49569 -4.18209 1.94884 C -4.65811 -4.23944 0.81597 C -3.31336 -3.93948 0.92810 H -5.60179 -3.79989 4.05104 H -6.54886 -4.42259 1.84791 H -5.05536 -4.54339 -0.14492 C -2.71457 -3.56637 2.17732 C -3.58954 -3.52844 3.31974 C -3.06165 -3.17808 4.59065 C -1.73066 -2.86824 4.73881 C -0.87433 -2.89371 3.61537 C -1.34623 -3.23438 2.36687 H -3.73479 -3.15868 5.44330 H -1.33574 -2.59935 5.71366 H 0.17286 -2.63544 3.73118 H -0.66346 -3.23653 1.52940 C -0.95788 -2.67386 -2.99182 H -0.28521 -1.91306 -2.58340 H -0.51723 -3.62585 -3.20266 Cartesian coordinates and energies of the re-optimized TS TS-6Re B3LYP/6-31G(d) Energy = -5320.580726 B3LYP/6-31G(d) Free Energy = -5319.160152 Number of Imaginary Frequencies = 1 (-167.54) B3LYP/6-31G(d) Geometry C 0.10643 5.58853 2.35516 C -0.83754 4.68687 1.78972 C -0.22682 6.39043 3.42474 C -2.13908 4.61686 2.38256 C -0.53140 3.82579 0.67923 C -2.45770 5.47144 3.47236 C -3.08604 3.69557 1.86800 C -1.52505 6.34322 3.98511 C -1.44988 2.84144 0.33602 C 0.72307 3.98769 -0.11274 C -2.76947 2.78857 0.87728 O -1.12469 1.92937 -0.65009 C -3.81495 1.84518 0.35692 C 1.58183 2.91222 -0.29869 C 1.04662 5.24287 -0.73961 C 2.30862 5.38103 -1.40236 C 0.15787 6.35409 -0.76738 C 3.18321 4.26799 -1.46705 C 2.65329 6.62064 -2.00563 C 2.83896 3.03080 -0.96380 C 3.78577 1.87513 -1.10770 O 1.25787 1.69127 0.25989 C 0.51333 7.53723 -1.37701 C 1.77889 7.68208 -1.99193 P 0.02082 0.77374 -0.36379 C -4.33808 0.82320 1.18050 C -4.35604 2.03686 -0.93942 C 4.54024 1.43323 0.00604 C 3.99523 1.27718 -2.37089 C -5.40875 1.22260 -1.36126 C -3.87055 3.13444 -1.88724 C -5.97073 0.22343 -0.55608 C -5.40348 0.04073 0.70711 C -7.16852 -0.58871 -1.06814 C -3.79775 0.53219 2.58158 C 4.96103 0.26553 -2.49306 C 3.24010 1.71424 -3.62848 C 5.73025 -0.18090 -1.41532 C 5.48458 0.41841 -0.17172 C 6.83637 -1.23736 -1.55487 C 4.40541 2.07318 1.38792 C -3.32449 -0.92528 2.72927 C -4.82886 0.88435 3.67230 C -4.97897 4.16990 -2.16366 C -3.30826 2.55445 -3.19895 C 3.98616 1.05491 2.46303 C 5.69879 2.80926 1.79082 C 2.49013 0.55366 -4.30936 C 4.18531 2.41681 -4.62427 O -0.38273 -0.14206 0.77529 O 0.37351 0.16703 -1.68796 C 7.79758 -4.02357 -2.09946 C 7.73335 -3.46172 -0.66595 C 8.06670 -2.87007 -3.08537 C 6.59763 -2.42213 -0.57375 C 9.07610 -2.78812 -0.31572 C 6.93524 -1.82553 -2.98608 C 8.21656 -0.59847 -1.21439 C 9.41367 -2.20381 -2.74100 C 9.35038 -1.63987 -1.30804 C -9.14702 -1.14593 -3.24188 C -9.56314 -0.41296 -1.95004 C -8.00081 -2.12994 -2.92964 C -8.35660 0.36717 -1.38980 C -10.03843 -1.44166 -0.90590 C -6.79209 -1.35010 -2.37307 C -7.67869 -1.63254 -0.04166 C -8.47651 -3.15703 -1.88362 C -8.88656 -2.41768 -0.59465 C -1.32671 -5.13625 -0.97921 C -1.29723 -3.72797 -0.93711 C -2.48881 -3.01946 -0.68172 C -3.68766 -3.69651 -0.50270 C -3.69353 -5.09123 -0.57468 C -2.52205 -5.81921 -0.80899 C -0.08725 -2.95879 -1.14545 S 1.27807 -3.59041 -2.01494 C 2.39786 -2.31232 -1.34309 C 2.33738 -2.43674 0.19315 N 0.93300 -2.51042 0.63637 S 0.57718 -3.63901 1.91806 C 1.66658 -3.21177 3.28721 Cl -5.19953 -5.95423 -0.35193 O -0.81451 -3.37484 2.27017 O 1.00112 -4.94418 1.40381 C 1.52315 -2.00006 4.04103 C 2.41741 -1.82657 5.15505 C 3.37487 -2.83044 5.45754 C 3.47487 -3.97609 4.70365 C 2.61020 -4.16959 3.60541 C 0.58748 -0.96885 3.75999 C 0.54223 0.16750 4.53927 C 1.41145 0.33288 5.64108 C 2.32986 -0.64642 5.94002 H 1.10761 5.63099 1.94154 H 0.51632 7.06356 3.84406 H -3.45502 5.41264 3.90223 H -4.09139 3.69790 2.28101 H -1.77800 6.98689 4.82330 H -0.82034 6.26094 -0.31120 H 4.14638 4.39109 -1.95596 H 3.62137 6.70719 -2.49369 H -0.18945 8.36607 -1.39015 H 2.04950 8.62318 -2.46290 H -5.81815 1.39314 -2.35295 H -3.05359 3.67300 -1.40103 H -5.80073 -0.72300 1.36662 H -2.92078 1.16603 2.73997 H 5.11566 -0.16677 -3.47530 H 2.48141 2.44165 -3.32888 H 6.07121 0.10971 0.68946 H 3.61483 2.82643 1.33716 H -2.56035 -1.16479 1.98591 H -2.88720 -1.08406 3.72242 H -4.15018 -1.63891 2.62078 H -5.13743 1.93434 3.61469 H -5.73245 0.26963 3.58030 H -4.40795 0.70879 4.66992 H -5.35072 4.61169 -1.23213 H -4.59559 4.98033 -2.79552 H -5.83334 3.71986 -2.68312 H -2.48725 1.86047 -2.99733 H -4.07976 2.02143 -3.76817 H -2.92529 3.36061 -3.83655 H 4.73138 0.25857 2.58180 H 3.87418 1.54763 3.43609 H 3.02441 0.59806 2.21018 H 6.54369 2.11708 1.88944 H 5.97244 3.56470 1.04586 H 5.56779 3.31467 2.75540 H 1.73239 0.14148 -3.63789 H 1.98033 0.91906 -5.20937 H 3.17023 -0.24807 -4.62376 H 4.69062 3.27438 -4.16560 H 4.96109 1.73326 -4.99061 H 3.62364 2.77960 -5.49344 H 6.85278 -4.52543 -2.35189 H 8.59050 -4.78028 -2.17591 H 7.53325 -4.27662 0.04297 H 8.10009 -3.26130 -4.11085 H 6.52051 -2.05017 0.45543 H 5.63540 -2.90072 -0.80786 H 9.88938 -3.52584 -0.35583 H 9.04759 -2.40064 0.71239 H 7.12197 -1.02012 -3.70840 H 5.97977 -2.28969 -3.26880 H 8.18935 -0.16894 -0.20503 H 8.40678 0.23490 -1.90408 H 9.63024 -1.39746 -3.45525 H 10.22991 -2.93443 -2.82661 H 10.30403 -1.15599 -1.05800 H -8.82498 -0.41961 -4.00126 H -10.00568 -1.68756 -3.66251 H -10.37536 0.29263 -2.17127 H -7.70001 -2.64997 -3.84912 H -8.64299 0.90644 -0.47654 H -8.03975 1.12681 -2.11493 H -10.91003 -1.99369 -1.28429 H -10.35840 -0.92858 0.01172 H -5.96042 -2.03829 -2.16772 H -6.42905 -0.64204 -3.12839 H -7.96465 -1.12908 0.89168 H -6.87504 -2.33753 0.21323 H -7.67551 -3.87789 -1.66836 H -9.32661 -3.73246 -2.27585 H -9.21288 -3.14536 0.16033 H -0.40581 -5.69162 -1.12268 H -2.46601 -1.93609 -0.61184 H -4.60203 -3.15087 -0.30125 H -2.55329 -6.90251 -0.84112 H -0.20214 -1.87948 -1.24646 H 2.04829 -1.32941 -1.66799 H 3.40769 -2.49162 -1.71530 H 2.82718 -1.56573 0.64094 H 2.85386 -3.34386 0.51358 H 0.46936 -1.56964 0.80256 H 4.03543 -2.67427 6.30697 H 4.20922 -4.73794 4.94640 H 2.66889 -5.07513 3.01270 H -0.09455 -1.04689 2.92487 H -0.17021 0.94814 4.29039 H 1.35490 1.23426 6.24463 H 3.00873 -0.53270 6.78152 TS-6Si B3LYP/6-31G(d) Energy = -5320.579847 B3LYP/6-31G(d) Free Energy = -5319.157923 Number of Imaginary Frequencies = 1 (-183.59) B3LYP/6-31G(d) Geometry C -0.55080 6.09311 1.81816 C -1.36512 5.06451 1.26688 C -1.07222 7.02717 2.68605 C -2.73732 5.00994 1.67009 C -0.86522 4.07053 0.35406 C -3.25098 6.00100 2.54972 C -3.55350 3.95434 1.19511 C -2.43962 6.99358 3.04779 C -1.67845 2.98645 0.04247 C 0.48942 4.20223 -0.25514 C -3.05309 2.92362 0.42575 O -1.19418 1.97973 -0.76534 C -3.96124 1.80503 0.00756 C 1.41361 3.17119 -0.15094 C 0.86294 5.38961 -0.97913 C 2.21877 5.53591 -1.41423 C -0.05822 6.41959 -1.31896 C 3.14196 4.49063 -1.16552 C 2.61079 6.71310 -2.10727 C 2.76815 3.29727 -0.58224 C 3.78134 2.20540 -0.40732 O 1.03910 1.99829 0.48236 C 0.34740 7.53992 -2.01049 C 1.69831 7.70011 -2.39823 P 0.01718 0.94813 -0.27988 C -4.36117 1.66707 -1.34112 C -4.50285 0.93100 0.98400 C 4.27181 1.88711 0.88233 C 4.32188 1.54927 -1.53700 C -5.43024 -0.03849 0.58692 C -4.12357 1.00262 2.46485 C -5.85998 -0.18581 -0.73859 C -5.29258 0.67536 -1.68242 C -6.94749 -1.21301 -1.08757 C -3.87067 2.60566 -2.44442 C 5.34426 0.60537 -1.35141 C 3.86341 1.84211 -2.96816 C 5.85924 0.28571 -0.09287 C 5.28786 0.93793 1.00742 C 7.02119 -0.69524 0.11721 C 3.77220 2.58725 2.14618 C -5.03171 3.43666 -3.02720 C -3.11076 1.85644 -3.55511 C -3.40781 -0.27678 2.93249 C -5.34197 1.31738 3.35440 C 3.13822 1.59608 3.13989 C 4.89151 3.40951 2.81525 C 3.28652 0.59739 -3.66771 C 4.99728 2.46981 -3.80354 O -0.47565 0.00511 0.79856 O 0.59000 0.38002 -1.54461 C 9.87825 -1.51552 -0.27848 C 8.71842 -2.27694 -0.95015 C 9.38940 -0.92315 1.05741 C 7.54562 -1.30765 -1.20671 C 8.25275 -3.42164 -0.02882 C 8.21659 0.04255 0.79274 C 6.58714 -1.86792 1.04471 C 8.91712 -2.06264 1.98344 C 7.76272 -2.83134 1.30780 C -7.92324 -3.69994 -2.44702 C -8.37055 -2.29934 -2.90881 C -7.64364 -3.66956 -0.93186 C -7.26037 -1.27155 -2.60505 C -9.65939 -1.89983 -2.16303 C -6.53027 -2.64335 -0.63694 C -8.26938 -0.84099 -0.35014 C -8.92759 -3.26539 -0.17872 C -9.38094 -1.86783 -0.64755 C 2.45522 -2.68914 -1.78205 C 1.22864 -3.35445 -1.98072 C 1.22907 -4.72622 -2.30193 C 2.42593 -5.41150 -2.45392 C 3.63002 -4.72372 -2.27154 C 3.65679 -3.36910 -1.93390 C 0.01468 -2.56410 -1.86984 S -1.41615 -3.00670 -2.76869 C -2.50986 -2.00912 -1.70223 C -2.29178 -2.52509 -0.26942 N -0.84358 -2.54963 0.01511 S -0.25467 -3.87857 0.99313 C -1.13540 -3.81917 2.56154 Cl 5.13995 -5.58927 -2.46510 O -0.69465 -5.08171 0.28175 O 1.16020 -3.58222 1.19524 C -0.81969 -2.87529 3.59519 C -1.54550 -3.01322 4.83076 C -2.52072 -4.03495 4.97119 C -2.79341 -4.91201 3.94784 C -2.08848 -4.80625 2.73090 C 0.13620 -1.82964 3.48968 C 0.36273 -0.97755 4.54859 C -0.33971 -1.12166 5.76612 C -1.27627 -2.11937 5.90082 H 0.50077 6.12962 1.55875 H -0.42469 7.79530 3.10048 H -4.29961 5.94846 2.83365 H -4.60401 3.94282 1.47528 H -2.84020 7.74179 3.72639 H -1.09946 6.31140 -1.03952 H 4.17478 4.62449 -1.47707 H 3.64857 6.80936 -2.41801 H -0.38015 8.30607 -2.26509 H 2.00688 8.59250 -2.93600 H -5.84828 -0.68651 1.35264 H -3.41109 1.82019 2.59310 H -5.59643 0.60506 -2.72092 H -3.16792 3.31486 -2.00060 H 5.75535 0.12765 -2.23404 H 3.05209 2.57219 -2.92092 H 5.66191 0.71823 2.00355 H 2.99011 3.29467 1.85902 H -5.55027 3.99858 -2.24222 H -4.65360 4.15384 -3.76561 H -5.77279 2.80319 -3.52927 H -2.23186 1.34567 -3.15053 H -3.74875 1.11744 -4.05585 H -2.76428 2.56260 -4.31923 H -2.48299 -0.42087 2.36603 H -3.14041 -0.19936 3.99300 H -4.04221 -1.16505 2.81682 H -5.83516 2.24654 3.04657 H -6.09162 0.51777 3.31609 H -5.03104 1.42925 4.40008 H 3.86688 0.85624 3.49320 H 2.75539 2.13208 4.01774 H 2.30496 1.06604 2.66889 H 5.71108 2.76977 3.16354 H 5.31429 4.14220 2.11869 H 4.50088 3.95264 3.68457 H 2.40154 0.24177 -3.13360 H 2.98716 0.84876 -4.69301 H 4.02039 -0.21586 -3.73060 H 5.38829 3.37985 -3.33391 H 5.83791 1.77653 -3.92830 H 4.63369 2.73399 -4.80399 H 10.23764 -0.71370 -0.93851 H 10.72635 -2.19300 -0.10706 H 9.05489 -2.68960 -1.91068 H 10.20764 -0.37079 1.53909 H 6.73689 -1.84525 -1.72121 H 7.87324 -0.50778 -1.88437 H 9.07896 -4.12471 0.14665 H 7.44590 -3.99158 -0.50990 H 7.89091 0.49462 1.73771 H 8.54224 0.86890 0.14619 H 5.74962 -2.40883 0.58314 H 6.21260 -1.47309 1.99733 H 8.58470 -1.65244 2.94742 H 9.75092 -2.74557 2.19813 H 7.42223 -3.64087 1.96719 H -7.02026 -4.00866 -2.99244 H -8.70187 -4.44081 -2.67484 H -8.55838 -2.30993 -3.99062 H -7.31535 -4.66240 -0.59553 H -7.57799 -0.28205 -2.95896 H -6.35206 -1.53276 -3.16635 H -10.46314 -2.61471 -2.38720 H -10.00398 -0.91410 -2.50482 H -6.29822 -2.64915 0.43533 H -5.60838 -2.93632 -1.16039 H -8.58490 0.16342 -0.66306 H -8.09020 -0.78982 0.73121 H -8.74415 -3.25947 0.90492 H -9.72066 -4.00298 -0.36365 H -10.29271 -1.57588 -0.10948 H 2.45454 -1.63507 -1.52124 H 0.28865 -5.25627 -2.40741 H 2.43536 -6.46754 -2.69951 H 4.60121 -2.85706 -1.79085 H 0.16469 -1.48656 -1.75003 H -3.54414 -2.15015 -2.02016 H -2.25597 -0.95043 -1.78989 H -2.69167 -3.53675 -0.17723 H -2.79444 -1.86048 0.43870 H -0.53479 -1.60115 0.38805 H -3.05253 -4.11359 5.91629 H -3.53723 -5.69341 4.06911 H -2.27094 -5.51277 1.92963 H 0.68730 -1.68304 2.57155 H 1.08979 -0.17936 4.43722 H -0.14155 -0.44077 6.58898 H -1.82948 -2.24089 6.82876 TS-7Si B3LYP/6-31G(d) Energy = -5320.573898 B3LYP/6-31G(d) Free Energy = -5319.153363 Number of Imaginary Frequencies = 1 (-167.14) B3LYP/6-31G(d) Geometry C 0.04752 5.22205 1.70100 C -0.92941 4.27851 1.27775 C -0.20001 6.08331 2.74788 C -2.17597 4.23699 1.98295 C -0.70509 3.34497 0.20795 C -2.40619 5.14953 3.04797 C -3.16056 3.29139 1.59445 C -1.44180 6.05609 3.42620 C -1.64172 2.34208 -0.00215 C 0.48867 3.44563 -0.68237 C -2.92336 2.33610 0.62717 O -1.37290 1.36317 -0.93496 C -4.02778 1.41474 0.19338 C 1.36049 2.37177 -0.81577 C 0.73832 4.63961 -1.44542 C 1.94734 4.73612 -2.20622 C -0.17815 5.72637 -1.51383 C 2.85904 3.65115 -2.19401 C 2.21234 5.91233 -2.95768 C 2.59094 2.47013 -1.53372 C 3.63689 1.39026 -1.51492 O 1.08298 1.19511 -0.15325 C 0.10016 6.84762 -2.26428 C 1.31174 6.95157 -2.98687 P -0.20827 0.22768 -0.61681 C -4.47548 0.36779 1.02668 C -4.69846 1.66630 -1.02933 C 3.77675 0.49283 -2.59582 C 4.57313 1.35723 -0.45283 C -5.80703 0.88697 -1.36558 C -4.27649 2.77752 -1.99157 C -6.29673 -0.13525 -0.54264 C -5.60050 -0.37718 0.64296 C -7.55323 -0.91505 -0.95283 C -3.78199 0.01000 2.34050 C 5.63529 0.44941 -0.51036 C 4.49803 2.32624 0.72882 C 5.82458 -0.42817 -1.58757 C 4.86507 -0.39443 -2.60550 C 7.08148 -1.31098 -1.65097 C 2.82581 0.51692 -3.79329 C -3.36303 -1.47103 2.38907 C -4.65092 0.37549 3.55999 C -5.39115 3.82528 -2.17928 C -3.80947 2.20847 -3.34517 C 2.33669 -0.88020 -4.21210 C 3.47609 1.24616 -4.98727 C 5.71125 3.27654 0.75472 C 4.33570 1.59737 2.07508 O -0.54002 -0.53073 0.65512 O 0.06608 -0.49063 -1.89476 C 9.74629 -2.06999 -0.51695 C 9.63396 -1.24130 -1.81273 C 8.52888 -3.00956 -0.40009 C 8.34135 -0.40101 -1.77391 C 9.59480 -2.19026 -3.02667 C 7.23352 -2.17256 -0.36354 C 7.08306 -2.27640 -2.86441 C 8.49027 -3.95700 -1.61473 C 8.37291 -3.12249 -2.90492 C -8.96738 -3.43361 -1.74706 C -8.61301 -2.34943 -2.78344 C -9.21219 -2.76811 -0.37849 C -7.33979 -1.60426 -2.33256 C -9.78169 -1.34944 -2.89968 C -7.94105 -2.01574 0.06762 C -8.76332 0.05823 -1.07635 C -10.38641 -1.77615 -0.49334 C -10.03413 -0.68976 -1.52835 C -1.20628 -3.36313 -1.04732 C -0.56006 -4.09481 -0.02597 C -1.29475 -5.03241 0.73260 C -2.62606 -5.28633 0.44214 C -3.23396 -4.57842 -0.60020 C -2.54274 -3.60984 -1.33395 C 0.84881 -3.94958 0.25635 S 1.96452 -3.51429 -0.99930 C 3.25179 -2.92384 0.14614 C 2.59687 -1.83245 1.01631 N 1.28442 -2.27673 1.51653 S 1.19827 -2.86586 3.14620 C 1.96654 -1.64153 4.21913 Cl -4.90734 -4.91141 -0.98152 O -0.23046 -2.99099 3.42630 O 2.06515 -4.05534 3.14869 C 1.42601 -0.32719 4.40670 C 2.10868 0.51935 5.34987 C 3.24486 0.02999 6.04610 C 3.72419 -1.24153 5.83392 C 3.07999 -2.08720 4.90646 C 0.29935 0.19732 3.72078 C -0.11928 1.49051 3.95009 C 0.54721 2.32199 4.87818 C 1.63725 1.84148 5.56547 H 1.00635 5.24918 1.19574 H 0.56659 6.78933 3.05635 H -3.36217 5.11136 3.56527 H -4.13415 3.32449 2.07689 H -1.62891 6.74678 4.24407 H -1.11675 5.66164 -0.97619 H 3.79990 3.75629 -2.72853 H 3.14089 5.96861 -3.52124 H -0.62242 7.65832 -2.30597 H 1.52104 7.84381 -3.57066 H -6.31557 1.10059 -2.30162 H -3.42276 3.30333 -1.55616 H -5.93238 -1.16818 1.30559 H -2.86190 0.59829 2.39993 H 6.36116 0.45937 0.29846 H 3.60916 2.94893 0.59788 H 4.96935 -1.05461 -3.45857 H 1.93564 1.07988 -3.49929 H -2.71954 -1.71387 1.53987 H -2.79853 -1.67813 3.30541 H -4.23139 -2.14104 2.37721 H -4.90656 1.44135 3.56949 H -5.59113 -0.18938 3.56135 H -4.12175 0.14462 4.49270 H -5.69627 4.25640 -1.21897 H -5.04335 4.64168 -2.82401 H -6.28239 3.39087 -2.64740 H -2.98018 1.50857 -3.20611 H -4.62148 1.68150 -3.86111 H -3.46836 3.01793 -4.00227 H 1.80967 -1.36326 -3.38655 H 1.63041 -0.78616 -5.04537 H 3.15675 -1.52472 -4.55303 H 3.76722 2.26947 -4.72672 H 4.37614 0.71976 -5.32920 H 2.77675 1.29840 -5.83032 H 5.79867 3.83053 -0.18638 H 5.61150 4.00416 1.56930 H 6.64987 2.73077 0.90874 H 3.41808 1.00076 2.08708 H 4.27101 2.32075 2.89652 H 5.18327 0.93311 2.28492 H 9.79409 -1.40308 0.35537 H 10.67561 -2.65612 -0.52124 H 10.49753 -0.56800 -1.89647 H 8.60284 -3.59621 0.52562 H 8.25625 0.20954 -2.68292 H 8.37731 0.29872 -0.92925 H 10.51905 -2.78241 -3.07623 H 9.53654 -1.61027 -3.95805 H 6.36591 -2.84019 -0.26558 H 7.23731 -1.52925 0.52509 H 7.00040 -1.70397 -3.79732 H 6.20653 -2.93807 -2.81918 H 7.63831 -4.64630 -1.53016 H 9.39841 -4.57472 -1.64410 H 8.33125 -3.79145 -3.77469 H -8.15056 -4.16501 -1.67149 H -9.86256 -3.98631 -2.06511 H -8.42907 -2.81707 -3.76022 H -9.45101 -3.53737 0.36830 H -7.06447 -0.85692 -3.08717 H -6.49625 -2.30389 -2.26055 H -10.68873 -1.86619 -3.24341 H -9.54811 -0.58168 -3.65064 H -8.11299 -1.56526 1.05462 H -7.11341 -2.72843 0.18091 H -8.52984 0.85634 -1.79219 H -8.93408 0.54689 -0.10727 H -10.58938 -1.31553 0.48358 H -11.30159 -2.30535 -0.79386 H -10.86317 0.02627 -1.61027 H -0.67997 -2.57149 -1.57857 H -0.80967 -5.56648 1.54418 H -3.19261 -6.01597 1.00954 H -3.05109 -3.04621 -2.10806 H 1.25372 -4.57135 1.04842 H 4.06417 -2.50415 -0.45039 H 3.62386 -3.75050 0.75674 H 2.43622 -0.92680 0.42916 H 3.26626 -1.58207 1.84551 H 0.50208 -1.59303 1.26285 H 3.73708 0.68886 6.75733 H 4.59400 -1.60421 6.37284 H 3.44517 -3.09274 4.73377 H -0.23773 -0.39511 2.99236 H -0.97041 1.87743 3.39967 H 0.19911 3.33879 5.03398 H 2.16308 2.46794 6.28179 TS-6Re B97XD/6-31G(d) Energy = -5319.496638 B97XD/6-31G(d) Free Energy = -5318.043309 Number of Imaginary Frequencies = 1 (-105.18) B97XD/6-31G(d) Geometry C 0.43882 5.45738 1.78386 C -0.58507 4.64473 1.22810 C 0.18999 6.25814 2.86933 C -1.86813 4.65958 1.83964 C -0.36568 3.77561 0.11241 C -2.09901 5.51038 2.95203 C -2.87824 3.78706 1.36231 C -1.09534 6.29460 3.45759 C -1.35511 2.88192 -0.23302 C 0.90889 3.78178 -0.65298 C -2.63982 2.86146 0.37666 O -1.10060 1.99273 -1.25013 C -3.67870 1.86087 -0.01450 C 1.63893 2.61711 -0.78031 C 1.38499 4.97082 -1.29468 C 2.65598 4.95016 -1.92998 C 0.62672 6.17161 -1.34891 C 3.40589 3.74912 -1.93718 C 3.14711 6.12747 -2.55132 C 2.91765 2.58547 -1.40091 C 3.75319 1.34627 -1.39646 O 1.16207 1.45659 -0.22355 C 1.12176 7.29039 -1.96775 C 2.40134 7.27611 -2.56786 P -0.16810 0.70622 -0.87210 C -4.16783 0.94598 0.93744 C -4.20208 1.84363 -1.32356 C 4.54409 1.06151 -0.26768 C 3.80744 0.51046 -2.52300 C -5.19113 0.91922 -1.64430 C -3.78060 2.83970 -2.39606 C -5.72057 0.02394 -0.71403 C -5.18881 0.06420 0.57055 C -6.82799 -0.94314 -1.12973 C -3.64671 0.86348 2.36666 C 4.65963 -0.59755 -2.49710 C 3.02487 0.83385 -3.78963 C 5.42839 -0.92454 -1.38205 C 5.34695 -0.07527 -0.27735 C 6.34895 -2.14338 -1.32922 C 4.53468 1.95422 0.96425 C -3.19205 -0.55170 2.73560 C -4.68788 1.37507 3.37184 C -4.94717 3.77316 -2.75154 C -3.22279 2.14200 -3.64285 C 3.71280 1.32215 2.09167 C 5.94848 2.31088 1.43960 C 2.37132 -0.38634 -4.44657 C 3.93590 1.55977 -4.79136 O -0.76843 -0.04159 0.29077 O 0.17245 -0.02674 -2.12206 C 6.83178 -5.08514 -1.31285 C 6.92786 -4.25162 -0.02687 C 7.22607 -4.21235 -2.51327 C 5.97601 -3.05053 -0.12875 C 8.36846 -3.74816 0.15449 C 6.28010 -3.00468 -2.60799 C 7.81666 -1.67925 -1.15101 C 8.66985 -3.71834 -2.33595 C 8.76643 -2.88231 -1.05133 C -8.53282 -2.09334 -3.27841 C -9.11357 -1.12733 -2.23314 C -7.38383 -2.89980 -2.65219 C -8.01253 -0.16614 -1.75903 C -9.64641 -1.92835 -1.03689 C -6.28159 -1.93798 -2.18443 C -7.39250 -1.75822 0.05425 C -7.91181 -3.69586 -1.44939 C -8.49279 -2.72424 -0.41076 C -1.42477 -4.91875 0.38582 C -1.36799 -3.59663 -0.08717 C -2.50954 -2.77951 -0.02748 C -3.70029 -3.28753 0.45947 C -3.74299 -4.60766 0.89461 C -2.61421 -5.43042 0.86915 C -0.17298 -2.99761 -0.60536 S 1.18978 -3.83807 -1.19119 C 2.25613 -2.37649 -1.07135 C 2.31941 -1.94070 0.40838 N 0.98299 -1.95982 0.99502 S 0.77865 -2.64050 2.52952 C 1.66137 -1.57194 3.65592 Cl -5.24085 -5.24491 1.50880 O -0.64439 -2.56486 2.79659 O 1.46449 -3.92350 2.48880 C 1.27252 -0.21195 3.87691 C 2.04050 0.53357 4.81979 C 3.12081 -0.08800 5.49746 C 3.46318 -1.39021 5.24944 C 2.72550 -2.14179 4.31091 C 0.22612 0.45217 3.18753 C -0.00367 1.78935 3.38639 C 0.75413 2.52909 4.31854 C 1.74262 1.90486 5.03321 H 1.43092 5.42912 1.34694 H 0.98830 6.86682 3.28353 H -3.08640 5.51459 3.40649 H -3.85797 3.82072 1.83034 H -1.28047 6.93641 4.31361 H -0.36198 6.19485 -0.90467 H 4.39698 3.75126 -2.38358 H 4.12517 6.09542 -3.02470 H 0.52180 8.19481 -2.00308 H 2.78261 8.17084 -3.05056 H -5.57713 0.91669 -2.66002 H -2.98454 3.47167 -1.99588 H -5.57576 -0.60356 1.33334 H -2.76659 1.50382 2.44465 H 4.70607 -1.22368 -3.38089 H 2.21121 1.51121 -3.51401 H 5.94033 -0.29440 0.60615 H 4.04395 2.89402 0.69492 H -2.46993 -0.92856 2.00957 H -2.70739 -0.55155 3.71766 H -4.03168 -1.25550 2.78482 H -5.00292 2.39986 3.14806 H -5.58554 0.74550 3.36022 H -4.27847 1.35658 4.38811 H -5.31976 4.29234 -1.86205 H -4.62557 4.52617 -3.47994 H -5.78404 3.21760 -3.19060 H -2.38654 1.48829 -3.38245 H -3.99151 1.54186 -4.14424 H -2.86495 2.88700 -4.36238 H 4.13583 0.35761 2.40236 H 3.69602 1.97770 2.96805 H 2.67728 1.16076 1.77742 H 6.48221 1.43707 1.83063 H 6.54601 2.73479 0.62589 H 5.89628 3.04869 2.24775 H 1.65633 -0.85406 -3.76712 H 1.81468 -0.06503 -5.33356 H 3.10755 -1.12820 -4.77813 H 4.35990 2.47230 -4.36095 H 4.76858 0.91389 -5.09574 H 3.37445 1.83721 -5.69035 H 5.80864 -5.46352 -1.44040 H 7.49305 -5.95889 -1.24827 H 6.63953 -4.86568 0.83472 H 7.14785 -4.79823 -3.43682 H 6.00640 -2.47515 0.80440 H 4.94425 -3.40967 -0.24532 H 9.05457 -4.59971 0.25032 H 8.44849 -3.16326 1.08046 H 6.55309 -2.39841 -3.48129 H 5.25162 -3.35726 -2.77087 H 7.90505 -1.06208 -0.24844 H 8.09530 -1.04065 -1.99933 H 8.97017 -3.11400 -3.20188 H 9.35656 -4.57327 -2.28423 H 9.79338 -2.52001 -0.92220 H -8.16683 -1.53119 -4.14784 H -9.31651 -2.77239 -3.63937 H -9.92817 -0.54573 -2.68160 H -6.96774 -3.58858 -3.39739 H -8.41326 0.53961 -1.01955 H -7.66393 0.43132 -2.60941 H -10.44378 -2.60989 -1.36136 H -10.08321 -1.24915 -0.29295 H -5.44318 -2.50248 -1.75538 H -5.88019 -1.38368 -3.04208 H -7.79189 -1.07595 0.81652 H -6.59999 -2.34429 0.53560 H -7.10030 -4.28392 -1.00045 H -8.68415 -4.40523 -1.77461 H -8.85859 -3.28794 0.45588 H -0.52766 -5.53008 0.40005 H -2.44683 -1.73806 -0.33158 H -4.57476 -2.65266 0.51777 H -2.67399 -6.44635 1.24165 H -0.27063 -1.97885 -0.97622 H 1.82867 -1.57662 -1.68246 H 3.24496 -2.62658 -1.45222 H 2.73980 -0.93115 0.44302 H 2.96469 -2.61815 0.97172 H 0.40521 -1.09796 0.86788 H 3.68876 0.49999 6.21384 H 4.29737 -1.85232 5.76680 H 2.98429 -3.17466 4.10603 H -0.39564 -0.06689 2.47273 H -0.77649 2.28434 2.80842 H 0.54983 3.58674 4.45519 H 2.33656 2.45698 5.75705 TS-6Si B97XD/6-31G(d) Energy = -5319.489206 B97XD/6-31G(d) Free Energy = -5318.037816 Number of Imaginary Frequencies = 1 (-71.61) B97XD/6-31G(d) Geometry C -0.50252 6.29224 1.67741 C -1.29640 5.23624 1.15325 C -1.04514 7.23810 2.50838 C -2.66000 5.16388 1.54849 C -0.77130 4.23265 0.27408 C -3.19739 6.16675 2.39674 C -3.45146 4.07302 1.11432 C -2.41189 7.18643 2.86460 C -1.56692 3.14675 -0.03497 C 0.61084 4.31903 -0.27049 C -2.92513 3.04880 0.36987 O -1.07427 2.14609 -0.83109 C -3.76991 1.87126 0.00651 C 1.47440 3.25968 -0.09510 C 1.07568 5.46179 -0.99999 C 2.44439 5.52172 -1.38115 C 0.22303 6.53037 -1.38647 C 3.29995 4.43030 -1.08948 C 2.92481 6.66067 -2.07839 C 2.83606 3.28323 -0.49775 C 3.72431 2.10046 -0.28908 O 1.02642 2.14261 0.56463 C 0.71305 7.61088 -2.07386 C 2.08239 7.68708 -2.41466 P 0.06341 1.10407 -0.24796 C -4.22205 1.69335 -1.31060 C -4.17954 0.97346 1.01204 C 4.06811 1.69249 1.01502 C 4.25737 1.41326 -1.39449 C -5.06791 -0.04686 0.68078 C -3.69448 1.07409 2.45175 C -5.55487 -0.23441 -0.61368 C -5.10240 0.64502 -1.59383 C -6.55368 -1.35680 -0.89138 C -3.81336 2.62537 -2.44322 C 5.16526 0.37021 -1.17360 C 3.92002 1.78147 -2.83543 C 5.55230 -0.02487 0.10343 C 4.95999 0.63961 1.17836 C 6.60835 -1.09481 0.37764 C 3.54670 2.39070 2.26401 C -5.03439 3.32441 -3.05669 C -2.99245 1.89100 -3.51167 C -3.03522 -0.22786 2.91661 C -4.83501 1.48951 3.39027 C 2.73940 1.43106 3.14782 C 4.69167 3.04783 3.04743 C 3.30498 0.60987 -3.61018 C 5.15325 2.33882 -3.56041 O -0.51786 0.19475 0.79547 O 0.72521 0.53644 -1.46268 C 9.42236 -2.09161 0.26069 C 8.30254 -2.73368 -0.57066 C 8.82490 -1.52514 1.55636 C 7.23892 -1.67526 -0.90609 C 7.66012 -3.87528 0.23178 C 7.76002 -0.47380 1.21188 C 5.99387 -2.26410 1.18633 C 8.17518 -2.66007 2.36399 C 7.06220 -3.31337 1.52928 C -7.36417 -3.91411 -2.19381 C -7.98444 -2.57021 -2.60382 C -6.97323 -3.85989 -0.70977 C -6.96902 -1.43895 -2.37530 C -9.24100 -2.30850 -1.75973 C -5.95442 -2.73031 -0.49764 C -7.83650 -1.12297 -0.05378 C -8.22337 -3.59139 0.14263 C -8.85263 -2.25293 -0.27493 C 2.35872 -2.31616 -1.87699 C 1.17337 -2.95506 -2.28491 C 1.20641 -4.29479 -2.71101 C 2.41163 -4.96482 -2.78856 C 3.58195 -4.29491 -2.42207 C 3.56751 -2.98353 -1.95572 C -0.02534 -2.17829 -2.21086 S -1.48588 -2.56331 -2.99616 C -2.50822 -1.54051 -1.90127 C -2.39666 -2.12604 -0.48243 N -0.99313 -2.28031 -0.12129 S -0.51422 -3.70841 0.62867 C -1.37911 -3.73039 2.19030 Cl 5.09938 -5.13476 -2.54835 O -1.04625 -4.78726 -0.19223 O 0.91448 -3.57588 0.84456 C -0.99528 -2.89371 3.28655 C -1.77846 -2.99778 4.47509 C -2.88665 -3.88229 4.51985 C -3.22649 -4.65325 3.44122 C -2.45754 -4.57893 2.26186 C 0.08228 -1.96820 3.26746 C 0.36185 -1.20305 4.37032 C -0.40117 -1.32059 5.55172 C -1.44930 -2.20017 5.60052 H 0.54974 6.34023 1.42129 H -0.41677 8.03168 2.90157 H -4.24500 6.10039 2.67952 H -4.49589 4.02989 1.41293 H -2.83013 7.94572 3.51849 H -0.83159 6.48157 -1.13961 H 4.34464 4.49095 -1.38386 H 3.97600 6.69507 -2.35333 H 0.04130 8.41326 -2.36409 H 2.45878 8.55127 -2.95370 H -5.39167 -0.71900 1.47141 H -2.92380 1.84738 2.49856 H -5.44708 0.53387 -2.61692 H -3.17350 3.40898 -2.02890 H 5.59483 -0.12267 -2.04083 H 3.16293 2.56849 -2.81812 H 5.22562 0.34685 2.19061 H 2.87141 3.19408 1.96092 H -5.60804 3.85514 -2.28975 H -4.71647 4.05141 -3.81211 H -5.70691 2.60998 -3.54560 H -2.06272 1.50308 -3.08559 H -3.55807 1.05938 -3.95052 H -2.72647 2.57611 -4.32424 H -2.17406 -0.45296 2.28385 H -2.67209 -0.12344 3.94474 H -3.72961 -1.07750 2.89902 H -5.28024 2.44206 3.08364 H -5.63297 0.73712 3.40061 H -4.46478 1.60053 4.41547 H 3.36828 0.61635 3.52837 H 2.32788 1.96706 4.01132 H 1.90803 1.00005 2.58335 H 5.40163 2.30262 3.42465 H 5.24642 3.74886 2.41497 H 4.29775 3.59982 3.90838 H 2.35697 0.31999 -3.15080 H 3.10762 0.90946 -4.64609 H 3.97161 -0.26077 -3.63974 H 5.58340 3.19015 -3.02166 H 5.93717 1.57804 -3.65518 H 4.88671 2.67217 -4.56971 H 9.90657 -1.28988 -0.31242 H 10.19479 -2.83678 0.49227 H 8.71617 -3.12870 -1.50644 H 9.61515 -1.05322 2.15296 H 6.47229 -2.13649 -1.54155 H 7.69408 -0.86699 -1.49393 H 8.41248 -4.64122 0.46201 H 6.87593 -4.35992 -0.36239 H 7.36269 -0.04213 2.13789 H 8.20733 0.35310 0.64464 H 5.18126 -2.72529 0.60965 H 5.54123 -1.88187 2.10940 H 7.76052 -2.26452 3.30081 H 8.93037 -3.40933 2.63590 H 6.59721 -4.12395 2.10298 H -6.47895 -4.12540 -2.80860 H -8.07955 -4.72823 -2.36796 H -8.25328 -2.59727 -3.66652 H -6.51990 -4.81308 -0.41142 H -7.40924 -0.48484 -2.69286 H -6.08388 -1.61000 -3.00460 H -9.98015 -3.10233 -1.92900 H -9.70772 -1.36195 -2.06206 H -5.62310 -2.71734 0.54810 H -5.06441 -2.92426 -1.11121 H -8.27310 -0.15491 -0.33173 H -7.58020 -1.05993 1.01081 H -7.95414 -3.56421 1.20695 H -8.94773 -4.40606 0.01335 H -9.74417 -2.05916 0.33343 H 2.31778 -1.29424 -1.50838 H 0.28306 -4.81075 -2.95397 H 2.45727 -5.99680 -3.11616 H 4.48212 -2.48819 -1.65502 H 0.09991 -1.13603 -1.89852 H -3.53820 -1.56307 -2.25925 H -2.15956 -0.50532 -1.92606 H -2.89267 -3.09796 -0.44525 H -2.89432 -1.44079 0.20949 H -0.62149 -1.41249 0.33590 H -3.46864 -3.93479 5.43628 H -4.07507 -5.32782 3.48564 H -2.70077 -5.20138 1.40802 H 0.68930 -1.85245 2.37979 H 1.18145 -0.49378 4.32857 H -0.15826 -0.70816 6.41449 H -2.05238 -2.29603 6.49945 TS-7Si B97XD/6-31G(d) Energy = -5319.493206 B97XD/6-31G(d) Free Energy = -5318.041491 Number of Imaginary Frequencies = 1 (-77.87) B97XD/6-31G(d) Geometry C 0.10952 5.16566 1.50543 C -0.87624 4.22245 1.11041 C -0.11689 6.02636 2.54906 C -2.09328 4.17013 1.84242 C -0.67893 3.30322 0.03025 C -2.30300 5.07996 2.91097 C -3.06861 3.20015 1.49681 C -1.34045 5.99345 3.25638 C -1.60581 2.30455 -0.17002 C 0.50037 3.39935 -0.86714 C -2.84119 2.25398 0.52939 O -1.37758 1.37369 -1.14969 C -3.91931 1.28605 0.16268 C 1.34838 2.32088 -1.00100 C 0.76886 4.58939 -1.61816 C 1.97348 4.67498 -2.36718 C -0.13625 5.68334 -1.67262 C 2.87826 3.58513 -2.34557 C 2.25360 5.85164 -3.10842 C 2.58836 2.41694 -1.68926 C 3.61598 1.33764 -1.58293 O 1.04798 1.14432 -0.36879 C 0.15577 6.80319 -2.40799 C 1.36809 6.89666 -3.12828 P -0.24371 0.21675 -0.87085 C -4.20911 0.18779 0.98561 C -4.71398 1.54849 -0.96736 C 3.75734 0.36629 -2.58393 C 4.49434 1.35324 -0.48150 C -5.82421 0.74562 -1.20523 C -4.40469 2.68232 -1.93490 C -6.19369 -0.29737 -0.35433 C -5.35051 -0.57331 0.71932 C -7.48401 -1.06834 -0.62657 C -3.31930 -0.17287 2.16615 C 5.49710 0.39158 -0.40923 C 4.34993 2.37589 0.63684 C 5.68120 -0.57581 -1.39961 C 4.79567 -0.56549 -2.47635 C 6.84904 -1.55661 -1.28761 C 2.86174 0.37238 -3.81452 C -2.96777 -1.66270 2.20398 C -3.92892 0.28376 3.49686 C -5.57173 3.67160 -2.04684 C -3.99586 2.13073 -3.30700 C 2.40117 -1.02229 -4.24453 C 3.56907 1.09698 -4.96927 C 5.69180 2.94723 1.10908 C 3.56312 1.78427 1.81292 O -0.59413 -0.56905 0.36523 O 0.03666 -0.46028 -2.16294 C 9.34488 -2.40603 0.09597 C 9.38772 -1.71750 -1.27731 C 8.04642 -3.21815 0.22295 C 8.18201 -0.77534 -1.41433 C 9.33526 -2.78181 -2.38343 C 6.84051 -2.27683 0.08514 C 6.83220 -2.63764 -2.38936 C 7.99263 -4.28048 -0.88411 C 8.03313 -3.58681 -2.25325 C -8.96817 -3.58588 -1.18828 C -8.68687 -2.55910 -2.29552 C -9.10546 -2.85921 0.15842 C -7.38231 -1.81157 -1.98111 C -9.84724 -1.55364 -2.36647 C -7.80339 -2.10546 0.47048 C -8.68228 -0.08698 -0.69757 C -10.27192 -1.86342 0.08629 C -9.98724 -0.83305 -1.01584 C -1.36274 -3.23679 -1.05162 C -0.62963 -3.91490 -0.05613 C -1.29741 -4.72323 0.88438 C -2.65761 -4.93267 0.77981 C -3.35362 -4.29998 -0.25101 C -2.72946 -3.43235 -1.14680 C 0.79240 -3.82939 0.03307 S 1.76824 -3.40104 -1.28808 C 3.19083 -2.85506 -0.31851 C 2.73316 -1.65369 0.53322 N 1.50603 -1.96876 1.24870 S 1.59399 -2.50764 2.82756 C 2.24431 -1.16219 3.79611 Cl -5.05671 -4.59514 -0.40115 O 0.22609 -2.80441 3.21813 O 2.59296 -3.57424 2.81336 C 1.53988 0.07467 3.93129 C 2.16010 1.08203 4.72843 C 3.40546 0.81891 5.35436 C 4.04551 -0.38102 5.19545 C 3.45879 -1.38530 4.39824 C 0.30680 0.37651 3.29788 C -0.24869 1.62361 3.42182 C 0.36789 2.62605 4.20032 C 1.54077 2.35242 4.85196 H 1.05614 5.19200 0.97691 H 0.65245 6.73611 2.83823 H -3.24202 5.03284 3.45660 H -4.02242 3.20396 2.01784 H -1.51052 6.68456 4.07652 H -1.07562 5.62093 -1.13451 H 3.83558 3.68566 -2.85092 H 3.18338 5.90323 -3.66933 H -0.55438 7.62400 -2.44249 H 1.58818 7.79105 -3.70328 H -6.43567 0.96118 -2.07773 H -3.55054 3.24488 -1.54778 H -5.58192 -1.39562 1.38757 H -2.37336 0.35331 2.02133 H 6.17334 0.41506 0.44003 H 3.76747 3.21567 0.24677 H 4.91026 -1.29331 -3.27202 H 1.95489 0.92972 -3.56277 H -2.49721 -1.95452 1.26347 H -2.25180 -1.86183 3.00832 H -3.84862 -2.29330 2.37737 H -4.11705 1.36252 3.50377 H -4.88307 -0.22369 3.68395 H -3.25105 0.05193 4.32642 H -5.84286 4.07072 -1.06364 H -5.29817 4.51150 -2.69539 H -6.46339 3.19903 -2.47470 H -3.13129 1.46781 -3.21131 H -4.81619 1.56645 -3.76689 H -3.72953 2.94966 -3.98498 H 1.83560 -1.49545 -3.43926 H 1.72992 -0.93566 -5.10538 H 3.23654 -1.66660 -4.54545 H 3.83813 2.12148 -4.69291 H 4.48950 0.57169 -5.25258 H 2.91826 1.14247 -5.84942 H 6.28588 3.32044 0.26840 H 5.51809 3.77774 1.80187 H 6.29133 2.20182 1.64430 H 2.58213 1.41848 1.49564 H 3.40318 2.54211 2.58692 H 4.11171 0.95005 2.27034 H 9.39828 -1.65516 0.89546 H 10.21413 -3.06596 0.21433 H 10.31185 -1.13431 -1.36888 H 8.00998 -3.70493 1.20502 H 8.20547 -0.26231 -2.38458 H 8.22782 0.00381 -0.64312 H 10.20141 -3.45176 -2.30545 H 9.38462 -2.30282 -3.37003 H 5.91085 -2.84937 0.19777 H 6.85887 -1.54300 0.89933 H 6.86204 -2.16310 -3.37830 H 5.89840 -3.21572 -2.33853 H 7.07483 -4.87638 -0.78976 H 8.83857 -4.97311 -0.78645 H 7.98364 -4.33874 -3.04980 H -8.15238 -4.31967 -1.14024 H -9.88827 -4.14180 -1.41231 H -8.58506 -3.07343 -3.25899 H -9.29320 -3.59077 0.95384 H -7.16463 -1.09453 -2.78273 H -6.53946 -2.51322 -1.94566 H -10.78214 -2.07357 -2.61443 H -9.66230 -0.82289 -3.16505 H -7.89279 -1.59939 1.44121 H -6.98186 -2.82529 0.55762 H -8.50280 0.67455 -1.46568 H -8.76937 0.44392 0.25959 H -10.39456 -1.35689 1.05270 H -11.21041 -2.39371 -0.12334 H -10.81072 -0.11028 -1.06796 H -0.86966 -2.52265 -1.70989 H -0.73704 -5.18482 1.69099 H -3.18300 -5.56621 1.48442 H -3.31299 -2.90445 -1.89195 H 1.28239 -4.33374 0.86083 H 3.96402 -2.54907 -1.02308 H 3.55282 -3.66943 0.31347 H 2.54354 -0.78979 -0.10664 H 3.54356 -1.38446 1.21870 H 0.67456 -1.36362 1.02119 H 3.85504 1.60255 5.95871 H 5.00146 -0.56771 5.67326 H 3.95454 -2.33932 4.25853 H -0.20730 -0.35732 2.69098 H -1.17810 1.84487 2.90963 H -0.09290 3.60644 4.27098 H 2.02850 3.11089 5.45878 TS-8Re B3LYP/6-31G(d) Energy = -4825.281089 B3LYP/6-31G(d) Free Energy = -4823.814468 Number of Imaginary Frequencies = 1 (-146.98) B3LYP/6-31G(d) Geometry C -0.10568 5.73121 2.44731 C -0.98417 4.79785 1.82907 C -0.55271 6.58699 3.42982 C -2.34109 4.75608 2.27934 C -0.56260 3.88545 0.80060 C -2.77793 5.66647 3.27947 C -3.21972 3.80031 1.71553 C -1.90549 6.56705 3.84476 C -1.42636 2.86603 0.41310 C 0.76189 4.04520 0.13898 C -2.79508 2.83618 0.82195 O -1.00182 1.92008 -0.49769 C -3.80248 1.85913 0.29231 C 1.66011 2.98746 0.10089 C 1.12045 5.28692 -0.49532 C 2.45013 5.44587 -0.99960 C 0.20780 6.36323 -0.68068 C 3.35588 4.36121 -0.90719 C 2.83084 6.67363 -1.60551 C 2.98679 3.12860 -0.40906 C 3.98089 2.00657 -0.40907 O 1.28510 1.77811 0.65836 C 0.60043 7.53452 -1.29038 C 1.92900 7.70232 -1.74635 P 0.18289 0.81059 -0.13878 C -4.21556 1.91994 -1.06205 C -4.45308 0.96468 1.17431 C 4.36394 1.39739 -1.62540 C 4.61035 1.61546 0.79646 C -5.52519 0.19324 0.69986 C -4.02771 0.79095 2.63510 C -5.98171 0.26677 -0.61894 C -5.28127 1.12008 -1.48124 C -7.21366 -0.49454 -1.13040 C -3.59003 2.87475 -2.07963 C 5.58659 0.61684 0.76039 C 4.31416 2.30822 2.12732 C 5.98299 -0.01244 -0.42755 C 5.34832 0.39831 -1.60229 C 7.10318 -1.06222 -0.40609 C 3.79870 1.82803 -2.98184 C -4.61486 3.90952 -2.58629 C -2.93531 2.11684 -3.24995 C -3.36535 -0.58101 2.86660 C -5.18817 1.02251 3.62116 C 3.13840 0.67523 -3.75927 C 4.88717 2.51280 -3.83406 C 5.55211 3.06301 2.65133 C 3.76671 1.33705 3.18766 O -0.29650 -0.16104 0.92697 O 0.72894 0.29023 -1.42621 C 9.17645 -2.57605 1.13165 C 9.56800 -1.44741 0.15572 C 7.88738 -3.26181 0.63496 C 8.42932 -0.40923 0.08616 C 9.80747 -2.04266 -1.24561 C 6.74682 -2.22566 0.56447 C 7.37641 -1.68156 -1.80093 C 8.12699 -3.85508 -0.76704 C 8.51403 -2.72198 -1.73760 C -9.08024 -1.14221 -3.37787 C -9.50989 -0.21283 -2.22440 C -8.06601 -2.17932 -2.85337 C -8.27215 0.51746 -1.66506 C -10.16244 -1.04880 -1.10665 C -6.82585 -1.45093 -2.29567 C -7.90301 -1.34174 -0.03039 C -8.71850 -3.01280 -1.73300 C -9.14175 -2.07793 -0.58257 C 2.59279 -2.53495 -1.80035 C 2.76177 -3.11637 -0.52517 C 3.39786 -4.37049 -0.40069 C 3.89002 -5.00910 -1.53041 C 3.73924 -4.41521 -2.79076 C 3.08937 -3.18546 -2.92496 C 2.26308 -2.37361 0.60938 S 2.91183 -2.59888 2.20949 C 1.43545 -1.92805 3.05219 C 0.24578 -2.77891 2.57788 N 0.23901 -2.79092 1.10921 S -0.33548 -4.24202 0.32054 C -2.04815 -4.45754 0.84451 O -0.28018 -3.93623 -1.10455 O 0.50103 -5.30014 0.88896 C -2.40251 -5.51668 1.71873 C -3.75818 -5.64854 2.04518 C -4.74293 -4.79571 1.55065 C -4.34933 -3.76878 0.69012 C -3.01968 -3.56827 0.31210 H 0.93541 5.75474 2.14657 H 0.14210 7.28217 3.89367 H -3.81684 5.62629 3.59902 H -4.26441 3.81346 2.01652 H -2.24708 7.25362 4.61472 H -0.81717 6.25158 -0.34787 H 4.36958 4.49813 -1.27535 H 3.84998 6.77638 -1.97124 H -0.12076 8.33598 -1.42715 H 2.22764 8.63440 -2.21848 H -6.02244 -0.46753 1.40141 H -3.26622 1.54163 2.85632 H -5.59675 1.19693 -2.51790 H -2.79771 3.43763 -1.58192 H 6.07225 0.34110 1.69270 H 3.53735 3.05760 1.95270 H 5.63037 -0.05277 -2.54677 H 3.01391 2.56631 -2.80152 H -5.05654 4.47123 -1.75524 H -4.13024 4.62546 -3.26108 H -5.43340 3.43457 -3.14029 H -2.46883 2.82523 -3.94528 H -2.15899 1.43668 -2.88855 H -3.67263 1.53427 -3.81632 H -2.47009 -0.67309 2.24310 H -3.06774 -0.68426 3.91868 H -4.04579 -1.40714 2.62839 H -5.64892 2.00600 3.47349 H -5.97715 0.26866 3.51328 H -4.82449 0.97093 4.65458 H 3.83907 -0.14865 -3.94479 H 2.27284 0.29925 -3.20849 H 2.79077 1.03624 -4.73538 H 5.33662 3.36317 -3.30847 H 5.69638 1.81642 -4.08609 H 4.46052 2.88239 -4.77445 H 5.91535 3.78594 1.91250 H 5.30835 3.60933 3.57079 H 6.37692 2.37744 2.87965 H 2.83983 0.87550 2.83470 H 4.48461 0.54103 3.42000 H 3.54753 1.87166 4.12017 H 9.02179 -2.16669 2.13991 H 9.99063 -3.31036 1.20704 H 10.48340 -0.95436 0.50991 H 7.60361 -4.06222 1.33210 H 8.70233 0.40964 -0.59331 H 8.27830 0.04211 1.07494 H 10.62978 -2.77111 -1.21392 H 10.10842 -1.25109 -1.94590 H 5.82064 -2.70755 0.22421 H 6.54714 -1.83004 1.56817 H 7.64987 -0.89134 -2.51281 H 6.46253 -2.15530 -2.18420 H 7.21852 -4.36189 -1.12145 H 8.92368 -4.61131 -0.72971 H 8.67438 -3.13559 -2.74245 H -8.63171 -0.55370 -4.19024 H -9.95743 -1.65186 -3.80017 H -10.22715 0.53068 -2.59715 H -7.75594 -2.84035 -3.67371 H -8.56517 1.19538 -0.85186 H -7.82902 1.14324 -2.44903 H -11.05642 -1.56234 -1.48694 H -10.49324 -0.39403 -0.28854 H -6.08893 -2.18375 -1.93823 H -6.33622 -0.88462 -3.09754 H -8.20208 -0.69469 0.80523 H -7.19672 -2.07789 0.37755 H -8.01093 -3.77047 -1.36615 H -9.59206 -3.55477 -2.12099 H -9.59500 -2.66807 0.22553 H 2.06486 -1.58799 -1.88411 H 3.47538 -4.84141 0.57360 H 4.37608 -5.97577 -1.43866 H 2.96172 -2.73739 -3.90536 H 1.88715 -1.37916 0.39507 H 1.58946 -2.01281 4.13065 H 1.28445 -0.88170 2.77678 H -0.68610 -2.34259 2.95253 H 0.34670 -3.80394 2.94019 H -0.15222 -1.88519 0.74820 C -6.19156 -4.96759 1.93685 H -5.09883 -3.09178 0.29085 C -2.73003 -2.42245 -0.63433 C -1.46308 -6.54258 2.32156 H -4.04774 -6.45856 2.70967 H -2.03563 -7.21670 2.96485 H -0.96075 -7.13757 1.55542 H -0.67178 -6.08819 2.92342 H -3.65581 -1.88633 -0.85382 H -2.03760 -1.68689 -0.21201 H -2.29421 -2.77544 -1.57125 H -6.52901 -4.14101 2.57481 H -6.83991 -4.97598 1.05309 H -6.35328 -5.90004 2.48585 H 4.11870 -4.92460 -3.67270 TS-8Si B3LYP/6-31G(d) Energy = -4825.282327 B3LYP/6-31G(d) Free Energy = -4823.814916 Number of Imaginary Frequencies = 1 (-183.59) B3LYP/6-31G(d) Geometry C -0.71946 6.14438 1.86830 C -1.54384 5.07615 1.41618 C -1.19089 7.07932 2.76347 C -2.86910 4.98288 1.94923 C -1.09683 4.07793 0.48088 C -3.33273 5.97408 2.85589 C -3.68879 3.89009 1.57404 C -2.51536 7.00565 3.25512 C -1.90314 2.96900 0.25487 C 0.20848 4.21846 -0.22610 C -3.23085 2.86614 0.77079 O -1.45772 1.96890 -0.58643 C -4.13382 1.71271 0.44683 C 1.16090 3.21089 -0.14567 C 0.51045 5.38875 -1.00698 C 1.83319 5.54953 -1.53017 C -0.45440 6.38706 -1.31851 C 2.79812 4.53965 -1.29247 C 2.15187 6.70942 -2.28690 C 2.48965 3.36221 -0.64228 C 3.55506 2.32444 -0.44479 O 0.84828 2.04301 0.52706 C -0.12015 7.49096 -2.07174 C 1.19905 7.66520 -2.55214 P -0.20173 0.96459 -0.16071 C -4.69402 1.58794 -0.84402 C -4.50042 0.78872 1.45777 C 4.07591 1.61606 -1.55573 C 4.12048 2.12282 0.83383 C -5.40850 -0.22919 1.14475 C -3.96962 0.87238 2.89111 C -5.98670 -0.37349 -0.12383 C -5.60079 0.54927 -1.10082 C -7.02040 -1.48026 -0.37874 C -4.40696 2.59260 -1.96091 C 5.20524 1.24694 0.97249 C 3.62983 2.86429 2.07753 C 5.76292 0.56160 -0.10919 C 5.16116 0.75569 -1.35907 C 7.00170 -0.33580 0.02176 C 3.51606 1.76917 -2.97185 C -5.67592 3.38674 -2.33137 C -3.78271 1.93236 -3.20395 C -3.19886 -0.39356 3.30681 C -5.10332 1.18375 3.88877 C 3.00439 0.43370 -3.54293 C 4.54584 2.41721 -3.91856 C 4.71954 3.79280 2.64929 C 3.10095 1.89585 3.15228 O -0.61597 0.02904 0.95267 O 0.30850 0.38748 -1.44902 C 9.89712 -0.74476 0.68197 C 9.40823 -0.66991 -0.77763 C 8.77750 -1.33307 1.56325 C 8.15811 0.22978 -0.85590 C 9.05356 -2.08662 -1.27410 C 7.52567 -0.43509 1.47764 C 6.68836 -1.78086 -0.46291 C 8.43158 -2.75243 1.07247 C 7.94016 -2.67972 -0.38635 C -8.62523 -3.78189 0.65971 C -7.44307 -4.00147 -0.30633 C -9.27961 -2.41534 0.37089 C -6.40083 -2.88226 -0.10626 C -7.95416 -3.97059 -1.75988 C -8.23957 -1.29480 0.57395 C -7.56011 -1.48106 -1.83214 C -9.78910 -2.38629 -1.08322 C -8.60131 -2.60039 -2.04220 C 2.33437 -2.98042 -1.57113 C 1.06166 -3.49519 -1.89290 C 0.95284 -4.80203 -2.40968 C 2.09446 -5.56592 -2.62001 C 3.35339 -5.04341 -2.30314 C 3.47212 -3.75430 -1.77736 C -0.07789 -2.60251 -1.76455 S -1.49397 -2.83177 -2.73531 C -2.49657 -1.70642 -1.70747 C -2.47678 -2.28363 -0.28336 N -1.07780 -2.57420 0.12951 S -1.06510 -3.94715 1.26060 C 0.67305 -4.24719 1.64423 O -1.77339 -3.51653 2.46919 O -1.61962 -5.04142 0.46094 C 1.25815 -5.49082 1.28820 C 2.60328 -5.68171 1.62491 C 3.36123 -4.72415 2.29732 C 2.72636 -3.54574 2.68814 C 1.38288 -3.28031 2.40386 H 0.30100 6.21226 1.51009 H -0.53595 7.87899 3.09919 H -4.34673 5.89059 3.24028 H -4.70493 3.84627 1.95819 H -2.87716 7.75396 3.95504 H -1.47221 6.26584 -0.96669 H 3.81071 4.69159 -1.65766 H 3.16558 6.81827 -2.66565 H -0.87961 8.23308 -2.30322 H 1.45145 8.54444 -3.13870 H -5.68466 -0.92381 1.93326 H -3.25894 1.70081 2.93949 H -6.03289 0.48922 -2.09369 H -3.67879 3.31698 -1.58730 H 5.63240 1.12492 1.96146 H 2.79270 3.50354 1.78646 H 5.56096 0.23548 -2.22558 H 2.65156 2.43565 -2.92248 H -6.09587 3.89281 -1.45487 H -5.44404 4.14844 -3.08563 H -6.45470 2.73480 -2.74494 H -3.57948 2.68757 -3.97270 H -2.83448 1.44807 -2.95224 H -4.45183 1.18428 -3.64722 H -2.32673 -0.53742 2.66426 H -2.84434 -0.29397 4.34035 H -3.82043 -1.29526 3.25916 H -5.63361 2.10560 3.62299 H -5.84340 0.37513 3.92326 H -4.69773 1.30547 4.90032 H 3.79916 -0.32084 -3.59894 H 2.18721 0.05121 -2.92613 H 2.62034 0.58302 -4.55980 H 4.88474 3.38908 -3.54194 H 5.43310 1.78425 -4.04274 H 4.10739 2.57319 -4.91166 H 5.06520 4.50895 1.89524 H 4.32922 4.35982 3.50317 H 5.59247 3.22763 2.99734 H 2.28587 1.28470 2.75362 H 3.89105 1.22764 3.51737 H 2.71734 2.45601 4.01370 H 10.17256 0.25687 1.03978 H 10.79964 -1.36798 0.75008 H 10.19798 -0.24471 -1.41135 H 9.11419 -1.37615 2.60767 H 7.82765 0.31548 -1.89853 H 8.39971 1.24713 -0.51990 H 9.94246 -2.73195 -1.24528 H 8.72141 -2.04776 -2.32105 H 6.73927 -0.83711 2.13123 H 7.77093 0.56667 1.85416 H 6.31725 -1.75376 -1.49570 H 5.88054 -2.19877 0.15535 H 7.65473 -3.19420 1.71296 H 9.31295 -3.40468 1.14453 H 7.68426 -3.68793 -0.74156 H -8.27457 -3.82085 1.70040 H -9.36319 -4.58741 0.54158 H -6.97168 -4.97132 -0.09895 H -10.11906 -2.25483 1.06067 H -5.55078 -3.04071 -0.78576 H -6.00015 -2.92666 0.91391 H -8.68457 -4.77502 -1.92340 H -7.12297 -4.14807 -2.45691 H -8.69604 -0.31315 0.38767 H -7.90126 -1.28972 1.61745 H -6.73055 -1.61606 -2.54049 H -8.01837 -0.50965 -2.06111 H -10.27669 -1.42429 -1.29381 H -10.54533 -3.16850 -1.23729 H -8.95505 -2.56601 -3.08134 H 2.41842 -1.96757 -1.18782 H -0.02776 -5.20735 -2.64104 H 2.00746 -6.56927 -3.02655 H 4.44930 -3.34857 -1.53680 H 0.14341 -1.55536 -1.53716 H -2.05936 -0.70766 -1.75333 H -3.51516 -1.67390 -2.09832 H -3.05309 -3.20944 -0.25747 H -2.91753 -1.55824 0.40481 H -0.70290 -1.69269 0.55947 C 4.81860 -4.96181 2.60669 H 3.28228 -2.80653 3.25908 C 0.79330 -2.01208 2.97845 C 0.55385 -6.66804 0.64375 H 3.06550 -6.62923 1.36022 H 1.26511 -7.49185 0.53465 H -0.28477 -7.01770 1.25180 H 0.14503 -6.42923 -0.33788 H 0.49457 -1.27730 2.22351 H -0.09088 -2.22751 3.58304 H 1.53751 -1.52648 3.61541 H 5.45899 -4.52941 1.82634 H 5.10724 -4.49804 3.55561 H 5.04862 -6.03055 2.66326 H 4.24375 -5.64401 -2.46917 TS-9Si B3LYP/6-31G(d) Energy = -4825.282903 B3LYP/6-31G(d) Free Energy = -4823.816098 Number of Imaginary Frequencies = 1 (-167.14) B3LYP/6-31G(d) Geometry C -0.54808 5.06859 2.51542 C -1.43316 4.10429 1.95828 C -0.88918 5.77979 3.64507 C -2.68397 3.87889 2.61797 C -1.11205 3.32930 0.79094 C -3.01311 4.64082 3.77109 C -3.57696 2.91058 2.09282 C -2.13788 5.57398 4.27746 C -1.95217 2.27892 0.44211 C 0.07264 3.65063 -0.05783 C -3.24074 2.09838 1.02918 O -1.59472 1.44123 -0.59278 C -4.26415 1.15570 0.46290 C 1.03143 2.68079 -0.31831 C 0.22264 4.94997 -0.65812 C 1.42095 5.24249 -1.38579 C -0.78006 5.95816 -0.59757 C 2.41436 4.23991 -1.51565 C 1.59076 6.52545 -1.97222 C 2.24131 2.96405 -1.02153 C 3.34251 1.95342 -1.17043 O 0.85645 1.41573 0.20085 C -0.59283 7.18719 -1.19119 C 0.60847 7.48349 -1.87665 P -0.31059 0.40153 -0.43775 C -4.67760 0.01223 1.18600 C -4.91269 1.47909 -0.75095 C 3.57256 1.30846 -2.40564 C 4.22296 1.71957 -0.08648 C -5.98063 0.68445 -1.18865 C -4.52496 2.68928 -1.60142 C -6.44629 -0.41770 -0.46752 C -5.75657 -0.73897 0.70826 C -7.67354 -1.23554 -0.89504 C -3.98998 -0.43515 2.47590 C 5.30780 0.85671 -0.26453 C 4.05176 2.41488 1.26437 C 5.57796 0.21989 -1.48399 C 4.68426 0.45930 -2.53264 C 6.83995 -0.64291 -1.63698 C 2.68988 1.55235 -3.63083 C -3.43222 -1.86567 2.35643 C -4.92399 -0.30544 3.69502 C -5.68628 3.69466 -1.73015 C -3.99687 2.26376 -2.98502 C 2.19350 0.25139 -4.28701 C 3.41851 2.44088 -4.66002 C 5.27369 3.28452 1.61858 C 3.73458 1.41249 2.38860 O -0.54730 -0.60879 0.66802 O 0.05086 -0.04873 -1.81454 C 8.24120 -3.25811 -2.06404 C 8.17152 -2.60220 -0.67140 C 8.23818 -2.15858 -3.14388 C 6.87824 -1.76841 -0.56218 C 9.39399 -1.68256 -0.47314 C 6.94902 -1.31819 -3.02844 C 8.10500 0.24813 -1.44888 C 9.46566 -1.24589 -2.95121 C 9.39637 -0.58778 -1.55934 C -9.13399 -3.04124 -2.79135 C -9.54580 -1.56827 -2.60006 C -8.53116 -3.57408 -1.47694 C -8.30926 -0.72897 -2.21563 C -10.60352 -1.47193 -1.48281 C -7.29519 -2.73049 -1.10240 C -8.76753 -1.16027 0.21166 C -9.58161 -3.47565 -0.35177 C -10.00219 -2.00319 -0.16703 C -1.53718 -5.02925 -0.34444 C -0.86806 -3.95806 -0.97741 C -1.61057 -2.95416 -1.63955 C -2.99607 -3.05339 -1.69162 C -3.64667 -4.13840 -1.09491 C -2.91935 -5.12482 -0.41916 C 0.57357 -3.93201 -0.92794 S 1.48937 -3.23638 -2.22544 C 2.96713 -2.88007 -1.21751 C 2.48784 -1.99920 -0.04687 N 1.31132 -2.59741 0.60582 S 1.59281 -3.61726 1.98706 C 2.38569 -2.61797 3.26782 O 0.26100 -4.04316 2.41253 O 2.54090 -4.62133 1.48508 C 3.76853 -2.78270 3.54721 C 4.30852 -2.00788 4.58052 C 3.55343 -1.10137 5.32399 C 2.19769 -0.97710 5.02142 C 1.57793 -1.71285 4.00709 H 0.41567 5.23166 2.04622 H -0.19043 6.50368 4.05624 H -3.97190 4.46321 4.25298 H -4.56001 2.80861 2.54573 H -2.39805 6.14623 5.16390 H -1.71121 5.74783 -0.08504 H 3.33825 4.48716 -2.03256 H 2.51273 6.73006 -2.51179 H -1.37958 7.93497 -1.13627 H 0.74589 8.45908 -2.33507 H -6.47154 0.96433 -2.11381 H -3.71001 3.21552 -1.09861 H -6.07445 -1.60024 1.28976 H -3.13362 0.22386 2.64473 H 5.98295 0.70485 0.57337 H 3.19530 3.09003 1.18913 H 4.85715 -0.00326 -3.49788 H 1.79860 2.09025 -3.29694 H -2.69857 -1.92623 1.54824 H -2.93437 -2.15619 3.28951 H -4.22513 -2.59916 2.16622 H -4.39743 -0.58884 4.61465 H -5.28787 0.72123 3.81638 H -5.80083 -0.95763 3.60013 H -6.03715 4.02343 -0.74530 H -5.36248 4.58092 -2.28930 H -6.54226 3.26270 -2.26216 H -3.13262 1.60082 -2.88277 H -4.76693 1.74198 -3.56674 H -3.68556 3.14385 -3.56093 H 3.02040 -0.36795 -4.65785 H 1.59044 -0.32276 -3.57964 H 1.55916 0.49222 -5.14877 H 3.72590 3.39761 -4.22346 H 4.31962 1.94666 -5.04430 H 2.76363 2.65358 -5.51355 H 5.47674 4.02094 0.83314 H 5.09690 3.82717 2.55520 H 6.17949 2.68089 1.75184 H 4.54878 0.69119 2.53112 H 3.58739 1.93962 3.33954 H 2.81792 0.85812 2.16655 H 7.38555 -3.93295 -2.20768 H 9.14865 -3.87146 -2.15042 H 8.16445 -3.37966 0.10456 H 8.27376 -2.61939 -4.13996 H 6.80500 -1.33352 0.44230 H 6.00240 -2.42144 -0.68727 H 10.32056 -2.27073 -0.52602 H 9.36400 -1.22412 0.52534 H 6.94466 -0.55358 -3.81613 H 6.07439 -1.96026 -3.20544 H 8.06687 0.74627 -0.47193 H 8.10003 1.04365 -2.20614 H 9.48985 -0.47450 -3.73325 H 10.39082 -1.83042 -3.05009 H 10.26373 0.07078 -1.41750 H -8.40085 -3.12671 -3.60564 H -10.00569 -3.64407 -3.08157 H -9.96294 -1.17758 -3.53781 H -8.22719 -4.62190 -1.60713 H -8.60296 0.32362 -2.10794 H -7.57014 -0.77224 -3.02728 H -11.49614 -2.05223 -1.75517 H -10.92624 -0.42919 -1.35653 H -6.83710 -3.12991 -0.18847 H -6.53820 -2.80027 -1.89664 H -9.05474 -0.11086 0.36252 H -8.35758 -1.51242 1.16649 H -9.16835 -3.87090 0.58690 H -10.45740 -4.09169 -0.59878 H -10.74736 -1.93078 0.63664 H -0.96186 -5.77392 0.19731 H -1.10155 -2.08526 -2.05081 H -3.57431 -2.27118 -2.17343 H -3.43393 -5.95438 0.05639 H 1.06464 -4.72852 -0.37880 H 3.42128 -3.80790 -0.86332 H 3.67237 -2.33168 -1.84558 H 2.19208 -1.01987 -0.42408 H 3.30697 -1.85332 0.66502 H 0.52428 -1.89657 0.73206 C 4.18673 -0.26322 6.40661 H 1.58786 -0.28265 5.59341 C 0.09909 -1.48454 3.79112 C 4.72508 -3.73427 2.85512 H 5.36407 -2.12774 4.81099 H 5.72658 -3.59948 3.27318 H 4.43077 -4.77776 2.98771 H 4.78317 -3.56518 1.77674 H -0.13286 -1.12859 2.78146 H -0.47395 -2.39973 3.95459 H -0.25263 -0.72262 4.49204 H 4.47113 0.72255 6.01588 H 3.49500 -0.09505 7.23853 H 5.09229 -0.73394 6.80203 H -4.72953 -4.20367 -1.13820 Distortion-interaction analysis Distorted substrate TS-4Re M06-2X/6-31G(d,p) energy = -2195.238013 C 3.24340 0.60438 0.69014 C 2.66749 0.60344 -0.59594 C 2.98888 -0.43317 -1.49561 C 3.88648 -1.42857 -1.13391 C 4.46348 -1.38870 0.13722 C 4.14775 -0.38164 1.05541 H 2.96028 1.36705 1.40718 C 1.74807 1.62774 -1.04791 H 2.52051 -0.46110 -2.47434 H 4.12690 -2.22804 -1.82386 Cl 5.59832 -2.63691 0.60165 H 4.59640 -0.38710 2.04175 S 1.69238 3.20957 -0.33278 N -0.27487 1.13856 -0.73006 H 1.48720 1.62187 -2.10609 S -0.47368 0.01847 0.58667 H -0.43447 0.67599 -1.68252 O 0.07348 -1.24151 0.09153 O 0.10063 0.69153 1.75553 C -4.93499 -0.37032 1.56763 C -2.24783 -0.13053 0.86462 C -2.69453 0.35559 2.07804 C -4.05470 0.23443 2.43324 H -5.98378 -0.46986 1.83422 H -1.98700 0.81641 2.75710 H -4.39270 0.61646 3.39088 C -4.50734 -0.87921 0.31303 C -3.12550 -0.76892 -0.07253 C -2.73564 -1.27813 -1.34014 C -3.66291 -1.86462 -2.17419 C -5.01769 -1.98460 -1.79095 C -5.42872 -1.49958 -0.57168 H -1.71191 -1.20454 -1.67857 H -3.34167 -2.23079 -3.14392 H -5.73005 -2.45455 -2.46201 H -6.46770 -1.57998 -0.26415 C -0.90302 2.46164 -0.56602 H -1.82791 2.51233 -1.14912 H -1.13720 2.61369 0.48928 C 0.05387 3.56945 -1.05547 H 0.13682 3.55538 -2.14437 H -0.27241 4.55356 -0.71778 Distorted substrate TS-4Si M06-2X/6-31G(d,p) energy = -2195.238723 S 0.50207 0.06640 0.51859 N 0.25464 1.28572 -0.71230 S -1.89392 3.18556 -0.44371 C -0.23168 3.66527 -1.01994 H -0.19463 3.64360 -2.11023 H -0.01429 4.67826 -0.68066 C 0.73766 2.64570 -0.40151 H 1.73523 2.78887 -0.82495 H 0.76960 2.77545 0.68171 H 0.63089 0.99157 -1.67298 O -0.00058 -1.16589 -0.08183 O -0.10083 0.63342 1.72845 C 4.95354 -0.26488 1.54715 C 4.06985 0.40226 2.36211 C 2.71383 0.50165 1.98850 C 2.27527 -0.05761 0.80284 H 5.99877 -0.35493 1.83058 H 4.40071 0.84314 3.29664 H 2.00057 0.99384 2.63850 C 3.15864 -0.75574 -0.08629 C 4.53444 -0.85359 0.32568 C 5.46230 -1.54106 -0.50082 C 5.06320 -2.10474 -1.68928 C 3.71543 -1.99832 -2.09949 C 2.78350 -1.34509 -1.32340 H 6.49588 -1.60959 -0.17290 H 5.77952 -2.62671 -2.31618 H 3.40482 -2.43155 -3.04423 H 1.76313 -1.27762 -1.67243 C -1.75967 1.56813 -1.09246 H -1.51151 1.52436 -2.15764 C -4.40595 -1.47373 0.19393 C -4.05361 -0.47326 1.10476 C -3.16637 0.51652 0.70733 C -2.63668 0.51914 -0.59802 C -2.98998 -0.51344 -1.48911 C -3.88048 -1.50541 -1.09937 Cl -5.52739 -2.72225 0.69268 H -4.46300 -0.48346 2.10810 H -2.85839 1.27854 1.41418 H -2.57130 -0.52144 -2.49038 H -4.16135 -2.29648 -1.78323 Distorted catalyst TS-4Re M06-2X/6-31G(d,p) energy = -2580.624899 C -0.57321 4.76843 2.65570 C -1.90900 4.78648 3.11988 C -2.79160 3.82441 2.68864 C -2.38485 2.81551 1.77432 C -1.04599 2.81980 1.26582 C -0.15387 3.81506 1.75447 C -3.27568 1.78744 1.37721 C -2.88307 0.75098 0.55662 C -1.55016 0.77773 0.04820 C -0.65716 1.80570 0.32037 C 0.69168 1.82299 -0.31838 C 1.53422 0.72484 -0.19778 C 2.91335 0.75936 -0.56364 C 3.38273 1.90785 -1.16644 C 2.53462 3.00296 -1.47011 C 1.16620 2.96723 -1.04972 C 3.01735 4.13331 -2.18314 C 2.18299 5.17973 -2.50056 C 0.82217 5.13255 -2.11753 C 0.32853 4.05947 -1.40891 O 1.06301 -0.42865 0.40063 O -1.17155 -0.22412 -0.82493 C 3.84743 -0.37339 -0.24919 C -3.84864 -0.34541 0.21185 C -4.22297 -1.29665 1.19071 C -5.18814 -2.25797 0.85893 C -5.79098 -2.31601 -0.39849 C -5.39361 -1.37387 -1.35254 C -4.44168 -0.38741 -1.07335 C 4.42061 -1.14233 -1.28886 C 5.35492 -2.13460 -0.95925 C 5.74119 -2.39490 0.35610 C 5.15275 -1.62930 1.36618 C 4.21746 -0.62655 1.09588 C -4.12281 0.64727 -2.15238 C -3.64871 -1.29719 2.60934 C -6.88852 -3.33391 -0.68795 C 4.07546 -0.92930 -2.76314 C 6.80064 -3.44561 0.66616 C 3.66826 0.18375 2.27029 P -0.05970 -1.36638 -0.36467 O 0.47210 -1.92363 -1.67274 O -0.60113 -2.32234 0.65441 C 4.78387 0.98614 2.96894 C 2.90565 -0.70108 3.27419 C 3.59535 -2.22303 -3.44336 C 5.26127 -0.31579 -3.53410 C 6.33328 -4.47389 1.71185 C 8.12547 -2.78810 1.10011 C -5.35871 1.50635 -2.48483 C -3.53530 0.00160 -3.41952 C -6.62203 -4.16659 -1.95453 C -8.26872 -2.65188 -0.76607 C -3.01335 -2.64509 2.99700 C -4.72079 -0.88092 3.63649 H 0.13201 5.51084 3.01781 H -2.22842 5.54848 3.82457 H -3.81552 3.81001 3.05306 H 0.87572 3.81276 1.41907 H -4.29377 1.80576 1.75604 H 4.43400 1.97476 -1.43136 H 4.06165 4.14820 -2.48422 H 2.56177 6.03532 -3.05183 H 0.15870 5.94900 -2.38765 H -0.71788 4.03471 -1.12891 H -5.49155 -2.97887 1.61467 H -5.85815 -1.38627 -2.33509 H 5.80752 -2.71443 -1.76039 H 5.43941 -1.80525 2.39925 H -3.36265 1.32488 -1.75646 H -2.84999 -0.55295 2.64723 H -6.91470 -4.02850 0.16241 H 3.24621 -0.21885 -2.81121 H 6.99751 -3.98969 -0.26794 H 2.95481 0.91258 1.87946 H 5.29830 1.64802 2.26481 H 4.36511 1.60363 3.77134 H 5.53606 0.32726 3.41626 H 2.08731 -1.23282 2.78273 H 3.56620 -1.43974 3.74196 H 2.48071 -0.08566 4.07496 H 2.73510 -2.64467 -2.92083 H 3.29312 -2.01897 -4.47640 H 4.38246 -2.98407 -3.48272 H 5.58613 0.63190 -3.09292 H 6.12427 -0.99098 -3.53640 H 4.98504 -0.12638 -4.57742 H 5.40472 -4.96541 1.40537 H 7.09472 -5.24757 1.85784 H 6.15226 -4.00292 2.68380 H 8.48855 -2.09115 0.33867 H 7.99685 -2.22598 2.03159 H 8.89958 -3.54500 1.26883 H -5.75118 1.99864 -1.58947 H -5.10095 2.28246 -3.21391 H -6.16602 0.90265 -2.91356 H -3.29677 0.76706 -4.16578 H -2.61187 -0.53563 -3.18816 H -4.24075 -0.69811 -3.88211 H -5.66581 -4.69724 -1.89406 H -7.41019 -4.91361 -2.09761 H -6.59742 -3.53902 -2.85181 H -8.48300 -2.09224 0.14927 H -8.31186 -1.94778 -1.60428 H -9.06325 -3.39289 -0.90838 H -2.62724 -2.59174 4.02126 H -2.17694 -2.87859 2.33487 H -3.73979 -3.46555 2.96751 H -5.14909 0.09844 3.40026 H -5.54482 -1.60272 3.66724 H -4.28749 -0.82745 4.64117 Distorted catalyst TS-4Si M06-2X/6-31G(d,p) energy = -2580.625193 C 0.87485 4.99941 -2.27778 C 2.25912 5.06889 -2.56064 C 3.09457 4.06938 -2.12047 C 2.58845 2.96807 -1.37853 C 1.19579 2.91457 -1.05297 C 0.35849 3.95578 -1.54231 C 3.43296 1.90838 -0.96661 C 2.94637 0.78052 -0.33819 C 1.55153 0.73554 -0.03275 C 0.70061 1.80735 -0.27790 C -0.69051 1.81280 0.25835 C -1.55460 0.76007 -0.00954 C -2.93859 0.78554 0.33682 C -3.40458 1.89179 1.01704 C -2.54882 2.93966 1.43722 C -1.16417 2.89871 1.07689 C -3.03746 4.01649 2.22539 C -2.19260 5.00272 2.67735 C -0.81539 4.94330 2.36089 C -0.31585 3.92383 1.58106 O -1.08256 -0.32662 -0.72765 O 1.08147 -0.37311 0.63904 C -3.88595 -0.31646 -0.03427 C 3.88649 -0.33198 0.02111 C 4.22969 -0.56937 1.37336 C 5.17594 -1.55928 1.66868 C 5.80227 -2.31868 0.67821 C 5.44163 -2.07243 -0.64958 C 4.50305 -1.09458 -1.00287 C -4.27685 -0.49053 -1.38207 C -5.22957 -1.46752 -1.69081 C -5.81784 -2.27331 -0.71594 C -5.40974 -2.09087 0.60802 C -4.45882 -1.13083 0.97472 C 4.19394 -0.89131 -2.48737 C 3.65881 0.25995 2.52400 C 6.88933 -3.32393 1.04187 C -3.73572 0.38130 -2.51449 C -6.90238 -3.27517 -1.09282 C -4.10610 -0.98776 2.45729 P -0.06388 -1.40009 0.00329 O -0.67539 -2.09786 1.18078 O 0.52353 -2.23162 -1.12100 C -3.51434 -2.28098 3.04690 C -5.32108 -0.51109 3.27755 C -4.85535 1.20841 -3.17570 C -2.96386 -0.44905 -3.55675 C -8.27831 -2.84006 -0.55243 C -6.56781 -4.70964 -0.64957 C 3.51350 -2.12619 -3.10270 C 5.45071 -0.49090 -3.28375 C 8.28102 -2.80537 0.62814 C 6.63831 -4.72674 0.46118 C 4.76724 1.06290 3.23374 C 2.86414 -0.59701 3.52662 H 0.21075 5.77487 -2.64830 H 2.65442 5.90191 -3.13433 H 4.15740 4.09693 -2.34668 H -0.70529 3.91475 -1.34253 H 4.49594 1.97602 -1.18207 H -4.46005 1.94985 1.26776 H -4.09455 4.03493 2.47758 H -2.57481 5.81658 3.28633 H -0.14283 5.70687 2.74079 H 0.74328 3.89135 1.35710 H 5.45542 -1.72545 2.70669 H 5.91941 -2.64192 -1.44246 H -5.53893 -1.59408 -2.72566 H -5.85623 -2.70174 1.38865 H 3.48197 -0.06870 -2.57385 H 2.96192 0.98808 2.10280 H 6.88748 -3.41647 2.13622 H -3.02774 1.09469 -2.08619 H -6.96653 -3.27934 -2.18898 H -3.33174 -0.22327 2.54792 H -2.58260 -2.53401 2.53640 H -3.29147 -2.14104 4.11096 H -4.21171 -3.12287 2.96695 H -5.03724 -0.34947 4.32333 H -5.72762 0.42816 2.88829 H -6.13028 -1.24972 3.26402 H -5.37851 1.82579 -2.43851 H -4.43978 1.87307 -3.94139 H -5.59947 0.56789 -3.66128 H -2.13433 -0.97879 -3.08136 H -3.61442 -1.18338 -4.04545 H -2.55423 0.20428 -4.33584 H -8.28108 -2.81416 0.54283 H -9.06121 -3.53647 -0.87308 H -8.54319 -1.83986 -0.90857 H -5.60417 -5.03391 -1.05436 H -6.52447 -4.78603 0.44307 H -7.33458 -5.41163 -0.99479 H 2.56365 -2.32689 -2.60010 H 3.29963 -1.95503 -4.16320 H 4.15061 -3.01638 -3.03625 H 5.18880 -0.28191 -4.32670 H 5.92244 0.40516 -2.86734 H 6.20187 -1.28844 -3.28617 H 8.48381 -1.82635 1.07231 H 9.06694 -3.49731 0.95073 H 8.35320 -2.69861 -0.45977 H 5.67579 -5.13317 0.78957 H 6.63969 -4.71596 -0.63395 H 7.42048 -5.42235 0.78341 H 4.33516 1.70505 4.00890 H 5.30920 1.70020 2.52778 H 5.49769 0.40527 3.71765 H 2.01631 -1.08471 3.03883 H 3.49371 -1.36516 3.99040 H 2.46858 0.03191 4.33171 Distorted truncated substrate TS-4Re M06-2X/6-31G(d,p) energy = -1504.671776 C 3.49923 -1.12454 0.50578 S 4.29372 -0.00488 -0.55809 N 1.52885 -0.67313 -0.08281 H 3.26619 -2.11201 0.16592 S 0.70484 0.30284 1.09889 H 1.17476 -1.68367 -0.09110 O 0.48999 -0.58823 2.23552 O 1.51356 1.51890 1.22630 C -3.27257 1.75296 -0.66009 C -0.86998 0.77428 0.36083 C -1.01899 2.12422 0.10846 C -2.23497 2.61905 -0.40867 H -4.21329 2.12590 -1.05621 H -0.19827 2.79758 0.32544 H -2.34130 3.68197 -0.59886 C -3.15055 0.36026 -0.41232 C -1.92135 -0.16945 0.11566 C -1.83066 -1.56934 0.33968 C -2.89863 -2.39385 0.05851 C -4.11042 -1.87277 -0.44816 C -4.23039 -0.52253 -0.67897 H -0.92265 -2.01425 0.72120 H -2.79723 -3.46162 0.22358 H -4.94045 -2.54033 -0.65804 H -5.15383 -0.10677 -1.07258 C 1.72178 -0.06877 -1.41305 H 0.99587 -0.48106 -2.12090 H 1.57313 1.00996 -1.33646 C 3.14489 -0.36626 -1.93144 H 3.24370 -1.41828 -2.20763 H 3.39891 0.26893 -2.78054 H 3.24283 -0.82686 1.50104 Distorted truncated substrate TS-4Si M06-2X/6-31G(d,p) energy = -1504.671333 S -0.67088 0.11781 1.07558 N -1.59562 -0.56901 -0.24207 S -4.42040 -0.04237 -0.44475 C -3.31710 -0.02810 -1.89654 H -3.31906 -1.00841 -2.37568 H -3.67584 0.71326 -2.61084 C -1.92339 0.33615 -1.36131 H -1.18524 0.21909 -2.15905 H -1.92320 1.36623 -1.00054 H -1.15958 -1.46730 -0.63442 O -0.44130 -1.00239 1.98342 O -1.43550 1.29807 1.48926 C 3.27380 1.84286 -0.48869 C 2.20345 2.64837 -0.17938 C 1.00017 2.06811 0.27193 C 0.89093 0.69531 0.39174 H 4.20846 2.28085 -0.82856 H 2.27712 3.72734 -0.26635 H 0.16126 2.69340 0.55255 C 1.97492 -0.18887 0.07320 C 3.19547 0.43057 -0.37253 C 4.31340 -0.38393 -0.69421 C 4.23945 -1.75274 -0.59236 C 3.03771 -2.36143 -0.16646 C 1.93305 -1.60630 0.16068 H 5.22838 0.09991 -1.02471 H 5.09817 -2.36812 -0.84234 H 2.97636 -3.44241 -0.09991 H 1.02884 -2.10675 0.47604 C -3.44962 -1.22182 0.40464 H -3.21300 -2.15550 -0.06137 H -3.09195 -1.01019 1.39064 XYZ coordinates for truncated structures M06-2X/def2TZVP geometry C 0.91776 -1.08700 -0.00001 C 2.27370 -1.30148 0.00000 C 3.15041 -0.21133 0.00001 C 2.67621 1.09648 0.00001 C 1.31650 1.32326 -0.00001 C 0.41844 0.23479 -0.00001 C -0.96335 0.53031 -0.00001 S -2.18604 -0.57923 -0.00000 C -3.67074 0.44672 0.00001 H 0.23581 -1.92878 -0.00002 H 2.66575 -2.30898 0.00001 H 4.21814 -0.39064 0.00002 H 3.36806 1.92702 0.00001 H 0.92946 2.33492 -0.00001 H -1.25261 1.57879 -0.00002 H -4.50868 -0.24643 -0.00031 H -3.69626 1.05594 -0.89970 H -3.69656 1.05544 0.90005 M06-2X/def2TZVP geometry C -0.07627 0.28706 -0.00011 C 0.79056 1.40212 -0.00019 C 2.15389 1.22261 -0.00046 C 2.69971 -0.06492 -0.00054 C 1.83565 -1.17894 -0.00053 C 0.47837 -1.01621 -0.00028 C -1.46056 0.53086 0.00004 S -2.64688 -0.62611 -0.00001 C 4.17601 -0.27857 0.00072 C -4.16397 0.35156 0.00041 H 0.37239 2.40153 -0.00017 H 2.81286 2.08063 -0.00071 H 2.26192 -2.17418 -0.00080 H -0.17026 -1.88404 -0.00033 H -1.78959 1.56735 0.00023 H 4.46955 -0.87304 -0.86711 H 4.72350 0.66019 -0.01368 H 4.47040 -0.84530 0.88691 H -4.97933 -0.36794 0.00001 H -4.21094 0.95913 0.90028 H -4.21087 0.96001 -0.89887 M06-2X/def2TZVP geometry C 1.18991 0.34358 -0.00026 C 0.58513 -0.93722 -0.00039 C -0.77609 -1.04864 -0.00033 C -1.61145 0.09226 -0.00016 C -1.00919 1.35667 -0.00018 C 0.36073 1.48549 -0.00021 C 2.58016 0.53776 -0.00008 S 3.72489 -0.66254 0.00014 C -3.11580 -0.09326 0.00009 C 5.27541 0.26115 0.00021 H 1.19992 -1.82939 -0.00059 H -1.22350 -2.03291 -0.00042 H -1.61920 2.24737 -0.00017 H 0.81267 2.47030 -0.00018 H 2.94685 1.56153 -0.00009 H 5.34400 0.86751 -0.89906 H 5.34433 0.86701 0.89979 H 6.06523 -0.48628 -0.00012 C -3.51171 -0.88806 1.25767 H -3.05370 -1.87676 1.28067 H -4.59387 -1.02222 1.26608 H -3.22731 -0.35370 2.16521 C -3.86906 1.23610 0.00010 H -4.94037 1.03753 0.00030 H -3.64513 1.82994 0.88798 H -3.64542 1.82977 -0.88797 C -3.51231 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