18
CL
C	-1.37346	-0.02703	0.01184
C	-0.59628	1.138495	0.608833
C	0.6242		1.564546	-0.23669
C	1.862385	0.680969	-0.04047
C	1.653483	-0.79893	-0.38556
C	0.556261	-1.48773	0.426478
H	-0.27355	0.899838	1.631561
H	0.337785	1.585549	-1.29669
H	2.184825	0.75521		1.008937
H	1.410535	-0.91919	-1.44945
H	-1.31567	1.957244	0.674562
H	0.882105	2.595484	0.03376
H	2.687581	1.078351	-0.64478
H	2.592054	-1.34185	-0.21212
H	0.655987	-2.57343	0.353959
H	0.618886	-1.21809	1.489673
O	-2.49714	0.087685	-0.41583
O	-0.7708		-1.24353	-0.07348

114
[SPrAlOMe2]2
Al	0.089082 	6.105712 	0.733066 
N	3.653725 	4.238963 	0.844998 
C	3.282005 	5.417731 	1.271547 
C	3.720600 	5.994089 	2.569772 
C	2.761114 	6.422633 	3.500229 
H	1.705853 	6.281838 	3.289498 
C	3.167024 	6.966322 	4.715473 
H	2.411982 	7.273276 	5.435400 
C	4.523883 	7.132108 	5.025836 
C	5.470526 	6.726406 	4.076740 
H	6.529886 	6.855369 	4.285084 
C	5.079855 	6.152457 	2.870664 
H	5.830619 	5.843557 	2.155200 
C	4.951407 	7.705028 	6.355227 
H	4.223817 	8.432180 	6.731299 
H	5.925100 	8.201247 	6.285337 
H	5.041361 	6.913495 	7.111166 
C	4.529416 	3.403888 	1.656092 
C	3.998477 	2.711386 	2.759080 
C	4.872813 	1.899169 	3.491296 
H	4.491376 	1.349159 	4.346383 
C	6.211632 	1.770696 	3.136354 
C	6.702115 	2.447587 	2.023090 
H	7.743512 	2.328046 	1.738629 
C	5.873159 	3.272180 	1.256481 
Al	2.842403 	3.381690 	-0.735551 
N	-0.722281 	5.248476 	-0.847495 
C	-0.350555 	4.069713 	-1.274043 
C	-0.789171 	3.493302 	-2.572236 
C	0.170364 	3.064678 	-3.502722 
H	1.225616 	3.205556 	-3.292002 
C	-0.235538 	2.520881 	-4.717827 
H	0.519482 	2.213853 	-5.437764 
C	-1.592482 	2.354989 	-5.028152 
C	-2.539059 	2.760780 	-4.079159 
H	-3.598417 	2.631841 	-4.287464 
C	-2.148352 	3.334895 	-2.873076 
H	-2.899138 	3.643884 	-2.157674 
C	-2.019317 	1.781596 	-6.357559 
H	-1.300304 	1.041205 	-6.724343 
H	-3.001016 	1.300874 	-6.292274 
H	-2.091061 	2.570238 	-7.118438 
C	-1.598030 	6.083537 	-1.658538 
C	-1.067173 	6.776086 	-2.761540 
C	-1.941580 	7.588274 	-3.493700 
H	-1.560206 	8.138322 	-4.348792 
C	-3.280389 	7.716677 	-3.138697 
C	-3.770790 	7.039740 	-2.025427 
H	-4.812182 	7.159221 	-1.740920 
C	-2.941761 	6.215171 	-1.258871 
H	-3.939765 	8.353458 	-3.722529 
H	6.870951 	1.133894 	3.720227 
C	6.425748 	3.956092 	0.008577 
H	5.680172 	4.676268 	-0.346774 
C	6.648520 	2.920416 	-1.112360 
H	6.968956 	3.416279 	-2.036819 
H	7.429962 	2.207205 	-0.823366 
H	5.732853 	2.355796 	-1.305044 
C	7.721416 	4.744224 	0.275148 
H	8.034996 	5.267828 	-0.635206 
H	7.597050 	5.490996 	1.066905 
H	8.541632 	4.080902 	0.571486 
C	2.519202 	2.748929 	3.124969 
H	2.022875 	3.538409 	2.555073 
C	2.286614 	3.061010 	4.612873 
H	1.212525 	3.149285 	4.810715 
H	2.675511 	2.267333 	5.261423 
H	2.764364 	4.002741 	4.899158 
C	1.857291 	1.415125 	2.724107 
H	0.773330 	1.464439 	2.878039 
H	2.051722 	1.184794 	1.672119 
H	2.253158 	0.588157 	3.326438 
C	-3.494260 	5.531204 	-0.010957 
H	-2.748636 	4.811049 	0.344336 
C	0.412086 	6.738625 	-3.127505 
H	0.908511 	5.949241 	-2.557559 
C	-3.717012 	6.566841 	1.110016 
H	-4.498497 	7.280032 	0.821085 
H	-4.037379 	6.070944 	2.034482 
H	-2.801354 	7.131489 	1.302663 
C	-4.789905 	4.743022 	-0.277490 
H	-4.665533 	3.996269 	-1.069264 
H	-5.103430 	4.219389 	0.632866 
H	-5.610161 	5.406314 	-0.573788 
C	1.073913 	8.072522 	-2.726814 
H	0.879497 	8.302958 	-1.674847 
H	2.157872 	8.023270 	-2.880774 
H	0.677966 	8.899394 	-3.329225 
C	0.644610 	6.426418 	-4.615393 
H	0.255586 	7.219987 	-5.263998 
H	1.718695 	6.338236 	-4.813301 
H	0.166939 	5.484607 	-4.901547 
O	-0.574935 	7.691619 	0.551972 
O	-0.043043 	5.318669 	2.260632 
O	3.506366 	1.795774 	-0.554418 
O	2.974573 	4.168738 	-2.263106 
C	3.191304 	0.649588 	-1.309425 
H	3.721808 	0.644706 	-2.274387 
H	3.495584 	-0.247831 	-0.754135 
H	2.112331 	0.567506 	-1.515837 
C	3.868301 	5.109120 	-2.802840 
H	3.625761 	5.275797 	-3.860717 
H	3.798158 	6.075209 	-2.282645 
H	4.912641 	4.763901 	-2.752493 
C	-0.936799 	4.378306 	2.800361 
H	-0.866594 	3.412186 	2.280235 
H	-0.694343 	4.211711 	3.858270 
H	-1.981143 	4.723500 	2.749908 
C	-0.259731 	8.837811 	1.306921 
H	-0.563473 	9.735258 	0.751382 
H	-0.790610 	8.843021 	2.271674 
H	0.819191 	8.919546 	1.513740 
S	0.619438 	3.042161 	-0.218862 
S	2.312028 	6.445298 	0.216368 

132
[SPrAlOMe2]2 in state 1b
Al	0.288008 	2.617687 	-0.127047 
N	2.415696 	-0.817615 	-0.288484 
C	2.715052 	0.395020 	-0.662248 
C	4.047335 	1.032617 	-0.431559 
C	4.099896 	2.232061 	0.295760 
H	3.184303 	2.650947 	0.701468 
C	5.322115 	2.853224 	0.533244 
H	5.345161 	3.770985 	1.116585 
C	6.519059 	2.322756 	0.032052 
C	6.451374 	1.140399 	-0.714116 
H	7.362594 	0.711656 	-1.124662 
C	5.236934 	0.494782 	-0.935404 
H	5.215868 	-0.425075 	-1.504717 
C	7.842019 	2.993402 	0.314446 
H	7.740440 	4.083900 	0.344216 
H	8.591084 	2.742055 	-0.443876 
H	8.242423 	2.678170 	1.287355 
C	3.467203 	-1.635898 	0.308785 
C	3.849139 	-1.445311 	1.650381 
C	4.841354 	-2.283463 	2.174287 
H	5.146792 	-2.154390 	3.208526 
C	5.435390 	-3.277820 	1.405685 
C	5.031876 	-3.455663 	0.085865 
H	5.486359 	-4.240396 	-0.512736 
C	4.044058 	-2.648217 	-0.485381 
Al	0.454274 	-1.638116 	-0.133909 
N	-1.508920 	1.795529 	-0.014035 
C	-1.625129 	0.713397 	0.710875 
C	-2.907145 	0.078681 	1.107756 
C	-4.034171 	0.019307 	0.271846 
H	-3.993162 	0.417300 	-0.730890 
C	-5.220116 	-0.558866 	0.719673 
H	-6.075421 	-0.593614 	0.048918 
C	-5.334007 	-1.080890 	2.013294 
C	-4.204677 	-1.029163 	2.841966 
H	-4.258561 	-1.437900 	3.848042 
C	-3.010995 	-0.476388 	2.397150 
H	-2.144777 	-0.465698 	3.048106 
C	-6.619524 	-1.700049 	2.504443 
H	-7.415311 	-1.628278 	1.756428 
H	-6.479015 	-2.761619 	2.745606 
H	-6.971333 	-1.208587 	3.419374 
C	-2.634412 	2.493982 	-0.591034 
C	-2.925940 	2.282779 	-1.952714 
C	-3.996649 	2.995949 	-2.501218 
H	-4.244892 	2.857006 	-3.549590 
C	-4.745310 	3.882911 	-1.729692 
C	-4.422534 	4.081443 	-0.390969 
H	-4.999941 	4.784508 	0.203099 
C	-3.354539 	3.399529 	0.204495 
H	-5.574789 	4.425325 	-2.175922 
H	6.204701 	-3.915073 	1.834150 
C	3.603586 	-2.912185 	-1.921400 
H	2.929981 	-2.107062 	-2.220673 
C	2.817768 	-4.235095 	-2.010108 
H	2.442331 	-4.392678 	-3.029075 
H	3.462207 	-5.085281 	-1.754161 
H	1.976921 	-4.223455 	-1.312962 
C	4.774729 	-2.916528 	-2.921300 
H	4.396639 	-3.057697 	-3.940809 
H	5.337624 	-1.977065 	-2.901270 
H	5.479538 	-3.730353 	-2.716047 
C	3.191064 	-0.421989 	2.566810 
H	2.579958 	0.254772 	1.965869 
C	4.211873 	0.454924 	3.313071 
H	3.688299 	1.248399 	3.858727 
H	4.787757 	-0.124441 	4.044533 
H	4.913947 	0.924404 	2.618482 
C	2.254601 	-1.137644 	3.560977 
H	1.702894 	-0.406675 	4.162973 
H	1.532421 	-1.768206 	3.035015 
H	2.831362 	-1.779293 	4.238716 
C	-2.984905 	3.676819 	1.656063 
H	-2.133556 	3.045987 	1.926175 
C	-2.113499 	1.322662 	-2.816701 
H	-1.447990 	0.740434 	-2.172625 
C	-2.522378 	5.136426 	1.820850 
H	-3.340103 	5.838947 	1.620005 
H	-2.168155 	5.313028 	2.843364 
H	-1.706415 	5.357320 	1.125419 
C	-4.135238 	3.325989 	2.616552 
H	-4.429624 	2.276144 	2.511645 
H	-3.828430 	3.494408 	3.655627 
H	-5.018731 	3.946662 	2.425340 
C	-1.228933 	2.110565 	-3.800983 
H	-0.611662 	2.831540 	-3.260264 
H	-0.572646 	1.429490 	-4.354531 
H	-1.844633 	2.661389 	-4.523404 
C	-3.002287 	0.313493 	-3.565500 
H	-3.654645 	0.805056 	-4.296752 
H	-2.377358 	-0.403153 	-4.109573 
H	-3.637893 	-0.255241 	-2.878399 
O	-0.159643 	3.988259 	-1.102511 
O	1.007031 	3.065896 	1.394513 
O	1.141048 	-3.046479 	0.600881 
O	-0.168567 	-1.572844 	-1.760779 
C	0.685337 	-4.082219 	1.416467 
H	0.085467 	-3.719145 	2.264640 
H	0.060294 	-4.804984 	0.862517 
H	1.547422 	-4.633147 	1.819150 
C	0.431474 	-1.548672 	-3.028801 
H	-0.296488 	-1.194718 	-3.772499 
H	1.293020 	-0.871819 	-3.080002 
H	0.761533 	-2.553907 	-3.334549 
C	1.218496 	4.389183 	1.830175 
H	0.819222 	4.520229 	2.846353 
H	2.295960 	4.619045 	1.863384 
H	0.738254 	5.137434 	1.182731 
C	0.674961 	4.900056 	-1.769533 
H	0.151833 	5.310119 	-2.645822 
H	0.949683 	5.748027 	-1.121308 
H	1.609093 	4.437395 	-2.126466 
S	-0.101092 	0.099567 	1.353588 
S	1.572585 	1.392667 	-1.578876 
C	-2.307502 	-3.248115 	0.042407 
C	-2.510674 	-3.560227 	-1.420094 
C	-3.898998 	-3.135873 	-1.947903 
C	-5.034663 	-4.106463 	-1.605238 
C	-5.268719 	-4.295374 	-0.101530 
C	-4.059792 	-4.829162 	0.661769 
H	-2.355565 	-4.635190 	-1.587088 
H	-4.133468 	-2.135319 	-1.567071 
H	-4.816311 	-5.085310 	-2.057308 
H	-5.568919 	-3.349050 	0.362449 
H	-1.720347 	-3.010159 	-1.933058 
H	-3.822914 	-3.042365 	-3.036936 
H	-5.963734 	-3.752600 	-2.069476 
H	-6.093350 	-5.004018 	0.050835 
H	-4.355853 	-5.193076 	1.647735 
H	-3.574781 	-5.655538 	0.127261 
O	-1.467541 	-2.454760 	0.450004 
O	-3.076950 	-3.815238 	0.977715 

114
SPrAlOMe2
Al	0.729943 	5.653129 	0.562817 
N	-0.251917 	5.467950 	-1.100037 
C	0.008199 	4.201404 	-1.366835 
C	-0.559331 	3.431501 	-2.490820 
C	-0.823989 	4.036691 	-3.731528 
H	-0.581799 	5.080238 	-3.889199 
C	-1.385256 	3.298231 	-4.767392 
H	-1.570641 	3.780603 	-5.723862 
C	-1.719310 	1.946729 	-4.599265 
C	-1.445015 	1.347345 	-3.362213 
H	-1.687715 	0.298675 	-3.209947 
C	-0.864620 	2.070629 	-2.325746 
H	-0.660987 	1.590148 	-1.374414 
C	-2.378316 	1.167687 	-5.710662 
H	-2.064526 	1.529219 	-6.695498 
H	-2.144340 	0.099989 	-5.646862 
H	-3.470759 	1.266851 	-5.659582 
C	-1.239929 	6.294907 	-1.726563 
C	-0.798550 	7.425721 	-2.444048 
C	-1.768061 	8.272830 	-2.991987 
H	-1.451925 	9.148887 	-3.551434 
C	-3.126191 	8.012824 	-2.829274 
C	-3.536365 	6.897464 	-2.104081 
H	-4.597553 	6.709378 	-1.967183 
C	-2.609843 	6.016644 	-1.533750 
H	-3.864961 	8.682536 	-3.261470 
C	-3.106374 	4.838008 	-0.703262 
H	-2.252744 	4.219528 	-0.419341 
C	0.683007 	7.733419 	-2.632626 
H	1.262994 	6.921100 	-2.187665 
C	-3.738940 	5.330773 	0.611420 
H	-4.590256 	5.995226 	0.421595 
H	-4.096070 	4.480849 	1.204761 
H	-2.998240 	5.872273 	1.208175 
C	-4.064490 	3.937042 	-1.502959 
H	-3.594120 	3.587194 	-2.427998 
H	-4.342900 	3.060247 	-0.906979 
H	-4.988761 	4.463167 	-1.768651 
C	1.078265 	9.018171 	-1.882723 
H	0.886379 	8.908645 	-0.811929 
H	2.148607 	9.216790 	-2.011316 
H	0.522411 	9.886922 	-2.256292 
C	1.063764 	7.815398 	-4.122282 
H	0.549343 	8.640839 	-4.628249 
H	2.142053 	7.981146 	-4.227970 
H	0.811599 	6.889995 	-4.653593 
O	1.972799 	6.818852 	0.352358 
O	-0.279666 	5.735464 	1.951936 
C	-0.556273 	6.840410 	2.782046 
H	-0.354950 	6.585594 	3.831980 
H	0.044687 	7.728972 	2.531440 
H	-1.616200 	7.123705 	2.702621 
C	2.937121 	7.354931 	1.223242 
H	3.222823 	8.358846 	0.879804 
H	2.572537 	7.449620 	2.258575 
H	3.846666 	6.735914 	1.242188 
S	1.093357 	3.469174 	-0.199581 
Al	0.729943 	5.653129 	0.562817 
N	-0.251917 	5.467950 	-1.100037 
C	0.008199 	4.201404 	-1.366835 
C	-0.559331 	3.431501 	-2.490820 
C	-0.823989 	4.036691 	-3.731528 
H	-0.581799 	5.080238 	-3.889199 
C	-1.385256 	3.298231 	-4.767392 
H	-1.570641 	3.780603 	-5.723862 
C	-1.719310 	1.946729 	-4.599265 
C	-1.445015 	1.347345 	-3.362213 
H	-1.687715 	0.298675 	-3.209947 
C	-0.864620 	2.070629 	-2.325746 
H	-0.660987 	1.590148 	-1.374414 
C	-2.378316 	1.167687 	-5.710662 
H	-2.064526 	1.529219 	-6.695498 
H	-2.144340 	0.099989 	-5.646862 
H	-3.470759 	1.266851 	-5.659582 
C	-1.239929 	6.294907 	-1.726563 
C	-0.798550 	7.425721 	-2.444048 
C	-1.768061 	8.272830 	-2.991987 
H	-1.451925 	9.148887 	-3.551434 
C	-3.126191 	8.012824 	-2.829274 
C	-3.536365 	6.897464 	-2.104081 
H	-4.597553 	6.709378 	-1.967183 
C	-2.609843 	6.016644 	-1.533750 
H	-3.864961 	8.682536 	-3.261470 
C	-3.106374 	4.838008 	-0.703262 
H	-2.252744 	4.219528 	-0.419341 
C	0.683007 	7.733419 	-2.632626 
H	1.262994 	6.921100 	-2.187665 
C	-3.738940 	5.330773 	0.611420 
H	-4.590256 	5.995226 	0.421595 
H	-4.096070 	4.480849 	1.204761 
H	-2.998240 	5.872273 	1.208175 
C	-4.064490 	3.937042 	-1.502959 
H	-3.594120 	3.587194 	-2.427998 
H	-4.342900 	3.060247 	-0.906979 
H	-4.988761 	4.463167 	-1.768651 
C	1.078265 	9.018171 	-1.882723 
H	0.886379 	8.908645 	-0.811929 
H	2.148607 	9.216790 	-2.011316 
H	0.522411 	9.886922 	-2.256292 
C	1.063764 	7.815398 	-4.122282 
H	0.549343 	8.640839 	-4.628249 
H	2.142053 	7.981146 	-4.227970 
H	0.811599 	6.889995 	-4.653593 
O	1.972799 	6.818852 	0.352358 
O	-0.279666 	5.735464 	1.951936 
C	-0.556273 	6.840410 	2.782046 
H	-0.354950 	6.585594 	3.831980 
H	0.044687 	7.728972 	2.531440 
H	-1.616200 	7.123705 	2.702621 
C	2.937121 	7.354931 	1.223242 
H	3.222823 	8.358846 	0.879804 
H	2.572537 	7.449620 	2.258575 
H	3.846666 	6.735914 	1.242188 
S	1.093357 	3.469174 	-0.199581 

75
SPrAlOMe2 in state 1a
Al	1.531112 	-2.028145 	-0.640476 
N	0.289207 	-0.586500 	0.048255 
C	-0.796801 	-1.285034 	0.271518 
C	-2.014807 	-0.808963 	0.969230 
C	-2.471794 	0.513723 	0.845729 
H	-1.945973 	1.211833 	0.207530 
C	-3.600846 	0.937989 	1.539165 
H	-3.941264 	1.964073 	1.421585 
C	-4.300943 	0.071617 	2.389781 
C	-3.847043 	-1.249091 	2.501896 
H	-4.376179 	-1.943769 	3.150025 
C	-2.730183 	-1.688215 	1.797539 
H	-2.392061 	-2.714278 	1.897529 
C	-5.491243 	0.556026 	3.181529 
H	-6.043408 	1.333074 	2.642006 
H	-6.184234 	-0.261430 	3.407152 
H	-5.173073 	0.988709 	4.139454 
C	0.543080 	0.737499 	0.525965 
C	0.624113 	1.782535 	-0.418671 
C	0.895580 	3.073833 	0.046431 
H	0.952357 	3.892716 	-0.665975 
C	1.093958 	3.325061 	1.401402 
C	1.034532 	2.274708 	2.312580 
H	1.207118 	2.471462 	3.367294 
C	0.764824 	0.963855 	1.901625 
H	1.302637 	4.334975 	1.745336 
C	0.752932 	-0.155452 	2.936194 
H	0.508386 	-1.092445 	2.432666 
C	0.412892 	1.539244 	-1.908538 
H	0.222651 	0.474617 	-2.055438 
C	2.155971 	-0.344865 	3.540719 
H	2.486027 	0.551653 	4.080059 
H	2.153585 	-1.182156 	4.249781 
H	2.872149 	-0.566133 	2.745384 
C	-0.308271 	0.085006 	4.025770 
H	-1.304730 	0.211941 	3.590948 
H	-0.341794 	-0.766615 	4.716024 
H	-0.079825 	0.980360 	4.616652 
C	1.688525 	1.868486 	-2.702522 
H	2.523699 	1.272398 	-2.327225 
H	1.547726 	1.629053 	-3.763657 
H	1.949321 	2.931722 	-2.627600 
C	-0.799069 	2.320009 	-2.449578 
H	-0.664306 	3.403097 	-2.341260 
H	-0.943483 	2.107449 	-3.515849 
H	-1.722113 	2.044902 	-1.925828 
O	2.005746 	-1.258136 	-2.133801 
O	2.585053 	-2.054862 	0.744090 
C	3.365944 	-3.083521 	1.283444 
H	2.790115 	-4.007877 	1.456134 
H	4.219288 	-3.346644 	0.636514 
H	3.772965 	-2.765249 	2.254685 
C	3.042708 	-1.568507 	-3.010902 
H	3.357490 	-0.666034 	-3.556216 
H	3.937297 	-1.974119 	-2.507259 
H	2.733712 	-2.308420 	-3.773937 
S	-0.656696 	-2.932251 	-0.305051 
C	1.898392 	-4.573742 	-2.264105 
C	2.713727 	-5.780446 	-2.661200 
C	3.433542 	-5.587529 	-4.017034 
C	2.529297 	-5.793157 	-5.239428 
C	1.329113 	-4.839944 	-5.321706 
C	0.373223 	-4.922339 	-4.135695 
H	2.068684 	-6.668105 	-2.702005 
H	3.888989 	-4.589491 	-4.041621 
H	2.158735 	-6.828822 	-5.234006 
H	1.662244 	-3.799009 	-5.418492 
H	3.437188 	-5.929320 	-1.857690 
H	4.257822 	-6.308157 	-4.060201 
H	3.132041 	-5.686162 	-6.149233 
H	0.749882 	-5.071017 	-6.224775 
H	-0.572155 	-4.425357 	-4.355970 
H	0.158655 	-5.959596 	-3.851032 
O	2.219153 	-3.894992 	-1.288615 
O	0.847608 	-4.195362 	-2.973952 

75
SPrAlOMe2 in state TS1a
Al	-1.134049 	0.874545 	0.319420 
N	0.650971 	0.018257 	-0.128725 
C	1.283775 	1.060813 	-0.620709 
C	2.742915 	1.176565 	-0.862566 
C	3.549654 	0.078303 	-1.211554 
H	3.114950 	-0.903006 	-1.339378 
C	4.920404 	0.235635 	-1.391022 
H	5.520428 	-0.628979 	-1.664542 
C	5.542001 	1.478530 	-1.213278 
C	4.736915 	2.569650 	-0.860766 
H	5.192877 	3.545043 	-0.708941 
C	3.362682 	2.428072 	-0.700755 
H	2.759144 	3.285715 	-0.424127 
C	7.027327 	1.642548 	-1.422747 
H	7.248359 	1.904078 	-2.466258 
H	7.435382 	2.440793 	-0.793816 
H	7.569288 	0.718161 	-1.196754 
C	1.257823 	-1.204541 	0.293506 
C	1.008458 	-2.360110 	-0.484532 
C	1.594760 	-3.562851 	-0.078340 
H	1.431989 	-4.463823 	-0.661077 
C	2.383313 	-3.626856 	1.070220 
C	2.583079 	-2.485268 	1.838529 
H	3.180706 	-2.547032 	2.743837 
C	2.025530 	-1.252126 	1.475183 
H	2.830673 	-4.571074 	1.369959 
C	2.247319 	-0.035112 	2.366027 
H	1.754161 	0.824530 	1.909645 
C	0.150028 	-2.279140 	-1.745475 
H	-0.611502 	-1.514785 	-1.569908 
C	1.573950 	-0.236558 	3.735842 
H	1.998094 	-1.094597 	4.272227 
H	1.716754 	0.654420 	4.359206 
H	0.499963 	-0.389268 	3.602749 
C	3.743258 	0.299071 	2.515395 
H	4.217915 	0.457711 	1.542135 
H	3.866339 	1.212586 	3.109075 
H	4.285154 	-0.504197 	3.029524 
C	-0.593077 	-3.587781 	-2.057941 
H	-1.135102 	-3.960535 	-1.181955 
H	-1.318354 	-3.418805 	-2.862027 
H	0.086673 	-4.378807 	-2.397144 
C	0.974941 	-1.830785 	-2.968027 
H	1.803001 	-2.525555 	-3.157036 
H	0.344607 	-1.803722 	-3.865071 
H	1.393478 	-0.830145 	-2.828516 
O	-2.211025 	-0.585509 	-0.141634 
O	-0.918143 	0.954675 	2.040839 
C	-1.652579 	1.730604 	2.956106 
H	-1.440392 	2.806200 	2.847185 
H	-2.738660 	1.591979 	2.845426 
H	-1.375376 	1.441807 	3.980620 
C	-2.347031 	-1.738995 	0.671071 
H	-2.901180 	-2.513381 	0.123411 
H	-1.358911 	-2.134102 	0.928586 
H	-2.877060 	-1.499963 	1.602045 
S	0.199563 	2.403860 	-0.910047 
C	-3.596106 	0.699100 	-0.204111 
C	-4.174850 	0.367803 	-1.567132 
C	-5.484312 	1.136925 	-1.840383 
C	-6.723520 	0.458952 	-1.236552 
C	-6.709573 	0.328794 	0.293236 
C	-5.490960 	-0.397050 	0.861016 
H	-4.338936 	-0.710329 	-1.661154 
H	-5.387146 	2.165529 	-1.469878 
H	-6.819696 	-0.545211 	-1.675639 
H	-6.752395 	1.319409 	0.763691 
H	-3.400665 	0.642019 	-2.285772 
H	-5.619304 	1.210099 	-2.925875 
H	-7.622054 	1.012800 	-1.535984 
H	-7.607257 	-0.215072 	0.616170 
H	-5.650883 	-0.660058 	1.909045 
H	-5.266783 	-1.319054 	0.312097 
O	-2.788999 	1.696752 	-0.097085 
O	-4.329153 	0.459806 	0.900697 

75
SPrAlOMe2 in state 2a
Al	1.128386 	-1.142564 	0.400563 
N	-0.551529 	-0.300459 	-0.166177 
C	-1.271207 	-1.361368 	-0.497008 
C	-2.730874 	-1.368700 	-0.746478 
C	-3.409406 	-0.251500 	-1.264567 
H	-2.865666 	0.649219 	-1.514180 
C	-4.786891 	-0.285492 	-1.455190 
H	-5.287652 	0.590049 	-1.861303 
C	-5.539996 	-1.420068 	-1.123943 
C	-4.861104 	-2.530588 	-0.604598 
H	-5.421676 	-3.421587 	-0.332412 
C	-3.481692 	-2.513502 	-0.428774 
H	-2.975602 	-3.381837 	-0.021043 
C	-7.031886 	-1.454816 	-1.346909 
H	-7.267546 	-1.831595 	-2.351180 
H	-7.529925 	-2.112992 	-0.627254 
H	-7.474317 	-0.456747 	-1.261264 
C	-1.048104 	0.996009 	0.175666 
C	-0.693385 	2.083620 	-0.652540 
C	-1.157486 	3.356600 	-0.304521 
H	-0.917772 	4.204586 	-0.939149 
C	-1.921648 	3.555723 	0.842912 
C	-2.222991 	2.476665 	1.667938 
H	-2.800280 	2.640985 	2.573568 
C	-1.794927 	1.178952 	1.360837 
H	-2.272892 	4.552158 	1.097851 
C	-2.122884 	0.040669 	2.321945 
H	-1.743813 	-0.893689 	1.904350 
C	0.137400 	1.885609 	-1.915857 
H	0.623043 	0.909246 	-1.840394 
C	-1.396217 	0.238676 	3.665193 
H	-1.691050 	1.177931 	4.148562 
H	-1.640368 	-0.582301 	4.350035 
H	-0.313567 	0.239507 	3.508925 
C	-3.641848 	-0.122725 	2.515374 
H	-4.151407 	-0.272066 	1.558351 
H	-3.848625 	-0.990544 	3.152494 
H	-4.082011 	0.756316 	3.001164 
C	1.245755 	2.942284 	-2.053306 
H	1.865449 	2.976006 	-1.152315 
H	1.892706 	2.703132 	-2.904933 
H	0.837825 	3.944484 	-2.227501 
C	-0.750601 	1.864252 	-3.174967 
H	-1.309085 	2.803053 	-3.275380 
H	-0.138258 	1.735581 	-4.075464 
H	-1.472200 	1.041597 	-3.144212 
O	2.127289 	0.604883 	0.385305 
O	1.088175 	-1.327614 	2.120610 
C	0.925403 	-2.462325 	2.930719 
H	0.336946 	-3.253996 	2.441612 
H	1.899084 	-2.890782 	3.214645 
H	0.400041 	-2.185140 	3.856519 
C	2.339089 	1.482597 	1.494549 
H	2.957151 	2.331516 	1.180253 
H	1.351543 	1.841268 	1.790045 
H	2.806174 	0.947881 	2.323764 
S	-0.323799 	-2.820833 	-0.544723 
C	3.302023 	-0.192938 	-0.212227 
C	3.816732 	0.591952 	-1.416093 
C	5.030280 	-0.070482 	-2.090088 
C	6.373193 	0.296193 	-1.441302 
C	6.527516 	-0.157850 	0.015958 
C	5.414479 	0.322183 	0.947754 
H	4.046678 	1.625528 	-1.130126 
H	4.883717 	-1.157476 	-2.088532 
H	6.497420 	1.388908 	-1.487675 
H	6.551980 	-1.253329 	0.074251 
H	2.973085 	0.635151 	-2.107151 
H	5.056367 	0.240558 	-3.141572 
H	7.191293 	-0.130720 	-2.035544 
H	7.487085 	0.206299 	0.408310 
H	5.701649 	0.168057 	1.991971 
H	5.218905 	1.395205 	0.816071 
O	2.649458 	-1.326706 	-0.548499 
O	4.216482 	-0.451401 	0.800217 

75
SPrAlOMe2 in state TS2a
Al	0.956422 	-1.009127 	0.406019 
N	-0.746658 	-0.143128 	0.051461 
C	-1.312534 	-1.067361 	-0.702228 
C	-2.709296 	-1.047065 	-1.181917 
C	-3.361982 	0.157209 	-1.497648 
H	-2.833230 	1.098353 	-1.419424 
C	-4.686728 	0.149379 	-1.920046 
H	-5.169390 	1.090649 	-2.171129 
C	-5.410760 	-1.047006 	-2.022466 
C	-4.752663 	-2.244996 	-1.712835 
H	-5.290221 	-3.186740 	-1.790666 
C	-3.421700 	-2.250846 	-1.309137 
H	-2.929827 	-3.188283 	-1.071673 
C	-6.863814 	-1.040750 	-2.428879 
H	-7.084544 	-0.218836 	-3.118065 
H	-7.150090 	-1.980189 	-2.912972 
H	-7.512163 	-0.913725 	-1.551716 
C	-1.391840 	0.972208 	0.676035 
C	-1.003551 	2.268421 	0.279460 
C	-1.604379 	3.356839 	0.921893 
H	-1.330600 	4.365362 	0.624486 
C	-2.542684 	3.168129 	1.932886 
C	-2.887584 	1.877829 	2.325924 
H	-3.603952 	1.737216 	3.130521 
C	-2.321907 	0.753051 	1.714544 
H	-2.998149 	4.025808 	2.420930 
C	-2.688807 	-0.639240 	2.216411 
H	-2.215793 	-1.383611 	1.572996 
C	0.016754 	2.504870 	-0.829568 
H	0.385533 	1.534617 	-1.171580 
C	-2.120961 	-0.868182 	3.629429 
H	-2.522983 	-0.140567 	4.344765 
H	-2.379988 	-1.872789 	3.984645 
H	-1.030357 	-0.783375 	3.612451 
C	-4.206285 	-0.889961 	2.155710 
H	-4.591530 	-0.734294 	1.142470 
H	-4.429914 	-1.921141 	2.452880 
H	-4.753761 	-0.224764 	2.833761 
C	1.238659 	3.283983 	-0.311126 
H	1.751502 	2.725363 	0.476799 
H	1.951560 	3.447433 	-1.128721 
H	0.954098 	4.268058 	0.080817 
C	-0.624207 	3.213956 	-2.037557 
H	-1.002415 	4.206587 	-1.765227 
H	0.113778 	3.344408 	-2.837693 
H	-1.462304 	2.637366 	-2.445936 
O	3.207421 	0.901185 	1.290988 
O	0.977483 	-1.538619 	2.030164 
C	1.914342 	-1.521221 	3.078515 
H	1.988210 	-0.520939 	3.529749 
H	1.594255 	-2.224563 	3.859602 
H	2.917107 	-1.809476 	2.738259 
C	4.265863 	1.052150 	2.221262 
H	5.145689 	1.542729 	1.779255 
H	3.879284 	1.689214 	3.020538 
H	4.569031 	0.088154 	2.645986 
S	-0.234635 	-2.403701 	-1.057659 
C	3.463539 	0.100191 	0.126286 
C	4.309003 	0.887798 	-0.885222 
C	4.615317 	0.126673 	-2.184465 
C	5.832164 	-0.804533 	-2.092268 
C	5.691512 	-1.942756 	-1.074449 
C	5.387780 	-1.479531 	0.351803 
H	5.238283 	1.238129 	-0.420496 
H	3.722435 	-0.437719 	-2.478199 
H	6.717111 	-0.204160 	-1.830560 
H	4.890369 	-2.629806 	-1.376104 
H	3.709880 	1.776409 	-1.099779 
H	4.800184 	0.858566 	-2.980942 
H	6.035395 	-1.233768 	-3.082126 
H	6.623297 	-2.525370 	-1.055443 
H	5.566346 	-2.298055 	1.056687 
H	6.048126 	-0.649922 	0.643274 
O	2.240175 	-0.157317 	-0.416602 
O	4.014608 	-1.144835 	0.553408 

75
SPrAlOMe2 in state 3a
Al	1.323173 	-0.068734 	0.638089 
N	-0.536462 	0.193484 	0.003777 
C	-0.948727 	-1.051609 	-0.041787 
C	-2.329991 	-1.504285 	-0.308941 
C	-3.176415 	-0.806288 	-1.187330 
H	-2.814411 	0.071670 	-1.706694 
C	-4.483429 	-1.234210 	-1.393145 
H	-5.120936 	-0.682138 	-2.079430 
C	-4.995641 	-2.355894 	-0.725799 
C	-4.146298 	-3.048728 	0.147244 
H	-4.521186 	-3.918737 	0.680756 
C	-2.831002 	-2.641152 	0.345253 
H	-2.189649 	-3.186867 	1.029425 
C	-6.411431 	-2.819828 	-0.965578 
H	-6.459197 	-3.499269 	-1.827045 
H	-6.808750 	-3.360916 	-0.100590 
H	-7.078596 	-1.977802 	-1.178389 
C	-1.359082 	1.364339 	-0.055291 
C	-1.216496 	2.220712 	-1.166741 
C	-1.985338 	3.389349 	-1.198158 
H	-1.895246 	4.060432 	-2.048003 
C	-2.858874 	3.704842 	-0.161083 
C	-2.967205 	2.853221 	0.934558 
H	-3.638030 	3.112269 	1.749064 
C	-2.221361 	1.671634 	1.018790 
H	-3.448668 	4.616883 	-0.202772 
C	-2.343756 	0.796951 	2.261547 
H	-1.716124 	-0.086959 	2.132415 
C	-0.271376 	1.899689 	-2.319673 
H	0.202773 	0.936728 	-2.116645 
C	-1.799463 	1.533509 	3.499258 
H	-2.367926 	2.448963 	3.703848 
H	-1.868779 	0.888709 	4.383930 
H	-0.748937 	1.792860 	3.342773 
C	-3.789246 	0.310465 	2.474331 
H	-4.163736 	-0.222221 	1.594125 
H	-3.836384 	-0.370400 	3.332512 
H	-4.468091 	1.147110 	2.678429 
C	0.858201 	2.940645 	-2.416580 
H	1.439834 	2.963104 	-1.491846 
H	1.541554 	2.680508 	-3.233820 
H	0.460550 	3.943972 	-2.613629 
C	-1.027741 	1.771803 	-3.655437 
H	-1.509783 	2.714766 	-3.939414 
H	-0.334033 	1.497808 	-4.459092 
H	-1.806159 	1.001125 	-3.606445 
O	4.164493 	1.501021 	0.097071 
O	1.185691 	0.634375 	2.212192 
C	2.197420 	0.927447 	3.139976 
H	2.743523 	0.026547 	3.467194 
H	2.936693 	1.635030 	2.734713 
H	1.749141 	1.383032 	4.034278 
C	5.363059 	1.365446 	0.842715 
H	6.149363 	0.826612 	0.294450 
H	5.712823 	2.381646 	1.038733 
H	5.180014 	0.862082 	1.800052 
S	0.342834 	-2.189951 	0.309702 
C	3.547516 	0.340267 	-0.399815 
C	4.317465 	-0.274498 	-1.569231 
C	3.788818 	-1.637419 	-2.042576 
C	4.376983 	-2.836011 	-1.280100 
C	3.939521 	-2.960028 	0.185274 
C	4.209011 	-1.727429 	1.041872 
H	5.386380 	-0.345578 	-1.335289 
H	2.694213 	-1.643457 	-1.978901 
H	5.475326 	-2.777090 	-1.323240 
H	2.871497 	-3.194586 	0.238976 
H	4.217668 	0.473330 	-2.362170 
H	4.039822 	-1.753014 	-3.103888 
H	4.099730 	-3.761579 	-1.800140 
H	4.469104 	-3.803297 	0.650290 
H	4.021116 	-1.939920 	2.098762 
H	5.250062 	-1.400059 	0.943985 
O	2.269786 	0.645276 	-0.708496 
O	3.343018 	-0.617715 	0.738303 

75
SPrAlOMe2 in state TS3a
Al	1.325213 	-0.645575 	0.682580 
N	-0.412243 	0.033322 	0.016407 
C	-1.026127 	-1.080419 	-0.331134 
C	-2.466315 	-1.215660 	-0.650417 
C	-3.196871 	-0.189987 	-1.274726 
H	-2.708313 	0.732266 	-1.557693 
C	-4.556387 	-0.343422 	-1.526976 
H	-5.099092 	0.462855 	-2.014547 
C	-5.239413 	-1.508656 	-1.153741 
C	-4.507845 	-2.527835 	-0.529426 
H	-5.014413 	-3.439817 	-0.222823 
C	-3.143932 	-2.393349 	-0.292526 
H	-2.595814 	-3.192081 	0.195485 
C	-6.711710 	-1.672308 	-1.441595 
H	-6.869043 	-2.128566 	-2.428138 
H	-7.195337 	-2.319834 	-0.702648 
H	-7.230249 	-0.707741 	-1.442408 
C	-1.030570 	1.308484 	0.226529 
C	-0.746647 	2.344800 	-0.688702 
C	-1.337621 	3.594343 	-0.474068 
H	-1.145177 	4.401238 	-1.176063 
C	-2.167298 	3.818919 	0.621487 
C	-2.411054 	2.789664 	1.525776 
H	-3.047166 	2.974112 	2.387075 
C	-1.851802 	1.517357 	1.355206 
H	-2.617602 	4.796481 	0.773394 
C	-2.134762 	0.430830 	2.386965 
H	-1.636694 	-0.488429 	2.074692 
C	0.143946 	2.125685 	-1.907216 
H	0.573719 	1.124425 	-1.826465 
C	-1.525656 	0.802127 	3.751186 
H	-1.955758 	1.730890 	4.146176 
H	-1.719838 	0.004348 	4.478444 
H	-0.443181 	0.919066 	3.655412 
C	-3.642063 	0.134665 	2.499438 
H	-4.069664 	-0.138594 	1.529514 
H	-3.811382 	-0.696369 	3.194397 
H	-4.194564 	1.002044 	2.880710 
C	1.314403 	3.123509 	-1.942578 
H	1.886493 	3.071013 	-1.013246 
H	1.986005 	2.888769 	-2.777950 
H	0.963638 	4.153087 	-2.081083 
C	-0.664241 	2.181212 	-3.217716 
H	-1.146712 	3.157789 	-3.344477 
H	-0.007260 	2.016859 	-4.080560 
H	-1.446267 	1.414459 	-3.242915 
O	4.059277 	0.686623 	1.459246 
O	1.043019 	-0.693428 	2.390395 
C	1.859997 	-1.217982 	3.400908 
H	2.037765 	-2.300073 	3.279800 
H	2.841895 	-0.719800 	3.440573 
H	1.373476 	-1.072431 	4.376408 
C	5.314996 	0.076934 	1.762959 
H	6.145991 	0.575938 	1.251762 
H	5.439466 	0.186147 	2.841176 
H	5.289914 	-0.985874 	1.505160 
S	0.039671 	-2.459130 	-0.321574 
C	3.506360 	0.502784 	0.237715 
C	4.408023 	0.664863 	-0.968147 
C	3.809740 	0.224944 	-2.311842 
C	4.098398 	-1.235283 	-2.699350 
C	3.295290 	-2.306692 	-1.951362 
C	3.540404 	-2.403095 	-0.445211 
H	5.366654 	0.165257 	-0.800809 
H	2.730928 	0.414897 	-2.306696 
H	5.175174 	-1.430860 	-2.578556 
H	2.223351 	-2.150297 	-2.118302 
H	4.615102 	1.744157 	-0.983878 
H	4.232168 	0.871852 	-3.089994 
H	3.890386 	-1.349222 	-3.771206 
H	3.536672 	-3.288627 	-2.382756 
H	3.042279 	-3.299344 	-0.052111 
H	4.616146 	-2.515171 	-0.243152 
O	2.281744 	0.897803 	0.168555 
O	3.057165 	-1.294730 	0.302434 

75
SPrAlOMe2 in state 4a
Al	0.997867 	-1.299434 	0.597963 
N	-0.630455 	-0.415688 	0.007973 
C	-1.426313 	-1.465208 	-0.088130 
C	-2.879188 	-1.434621 	-0.355926 
C	-3.474165 	-0.424089 	-1.133638 
H	-2.867564 	0.354263 	-1.576357 
C	-4.848761 	-0.413605 	-1.341731 
H	-5.286118 	0.373663 	-1.950691 
C	-5.680224 	-1.388747 	-0.772853 
C	-5.083560 	-2.390600 	0.004435 
H	-5.705898 	-3.155019 	0.462777 
C	-3.707481 	-2.424209 	0.201144 
H	-3.267450 	-3.205884 	0.811092 
C	-7.169075 	-1.374723 	-1.014994 
H	-7.419517 	-1.929164 	-1.929215 
H	-7.714756 	-1.842997 	-0.189427 
H	-7.545622 	-0.354080 	-1.139951 
C	-1.026728 	0.959926 	0.018882 
C	-0.538858 	1.787422 	-1.017606 
C	-0.921689 	3.131884 	-1.011324 
H	-0.575559 	3.793052 	-1.798489 
C	-1.733154 	3.643322 	0.000862 
C	-2.155734 	2.818597 	1.037588 
H	-2.756242 	3.234359 	1.841601 
C	-1.809909 	1.461792 	1.077454 
H	-2.018237 	4.691967 	-0.010735 
C	-2.231194 	0.613469 	2.272363 
H	-1.956545 	-0.426244 	2.083376 
C	0.355650 	1.211483 	-2.112809 
H	1.025199 	0.484765 	-1.639353 
C	-1.451870 	1.044160 	3.529656 
H	-1.646939 	2.094213 	3.778717 
H	-1.749870 	0.430729 	4.388423 
H	-0.377745 	0.910320 	3.369568 
C	-3.753209 	0.644160 	2.498913 
H	-4.294692 	0.328895 	1.600926 
H	-4.024303 	-0.031953 	3.317888 
H	-4.101596 	1.647198 	2.771588 
C	1.249712 	2.259283 	-2.791353 
H	1.808144 	2.848063 	-2.055765 
H	1.973259 	1.758464 	-3.443340 
H	0.671461 	2.950960 	-3.415845 
C	-0.468920 	0.450903 	-3.170685 
H	-1.199021 	1.118226 	-3.645334 
H	0.185606 	0.055613 	-3.956399 
H	-1.009905 	-0.394186 	-2.735248 
O	8.420745 	-2.783196 	-2.446406 
O	1.267140 	-0.762411 	2.203048 
C	2.441169 	-0.789656 	2.985268 
H	3.354943 	-0.824632 	2.374028 
H	2.486342 	0.113680 	3.608359 
H	2.445083 	-1.660955 	3.656708 
C	8.057030 	-3.448299 	-3.656661 
H	7.894985 	-2.743014 	-4.480198 
H	8.903071 	-4.092775 	-3.902427 
H	7.161771 	-4.068488 	-3.529944 
S	-0.582076 	-2.981979 	0.192439 
C	7.586890 	-1.878987 	-1.854964 
C	6.253934 	-1.589606 	-2.529212 
C	5.415671 	-0.576963 	-1.745406 
C	4.111596 	-0.180900 	-2.452100 
C	3.140870 	-1.337427 	-2.742298 
C	2.773479 	-2.155706 	-1.500899 
H	5.710755 	-2.535488 	-2.653354 
H	5.194538 	-0.982316 	-0.752426 
H	4.346099 	0.330392 	-3.397273 
H	2.223318 	-0.925249 	-3.181208 
H	6.442973 	-1.223677 	-3.549009 
H	6.023224 	0.317519 	-1.570253 
H	3.594674 	0.548943 	-1.820127 
H	3.560035 	-2.021727 	-3.494171 
H	1.993754 	-2.887141 	-1.766313 
H	3.649825 	-2.733544 	-1.167799 
O	7.949101 	-1.354839 	-0.829615 
O	2.359781 	-1.315803 	-0.447039 

114
[OPrAlOMe2]2
Al	0.473616 	6.140570 	0.692281 
N	3.268837 	3.999714 	0.939598 
C	3.064569 	5.264583 	1.240045 
C	3.728605 	6.037743 	2.319074 
C	4.134136 	5.503999 	3.553119 
H	3.957341 	4.464164 	3.788088 
C	4.750477 	6.318281 	4.498702 
H	5.041552 	5.890108 	5.454454 
C	5.002232 	7.673698 	4.244773 
C	4.587527 	8.202088 	3.013889 
H	4.761170 	9.252667 	2.795178 
C	3.949676 	7.404706 	2.070484 
H	3.624627 	7.828263 	1.126702 
C	5.717200 	8.533231 	5.257457 
H	5.522367 	8.194370 	6.280135 
H	5.414549 	9.582403 	5.178235 
H	6.803358 	8.493259 	5.101280 
C	4.122042 	3.126298 	1.708270 
C	3.509826 	2.221165 	2.598633 
C	4.337723 	1.342381 	3.305595 
H	3.891293 	0.633210 	3.996995 
C	5.720863 	1.361247 	3.138262 
C	6.299269 	2.262791 	2.249541 
H	7.377881 	2.270341 	2.118954 
C	5.514605 	3.158792 	1.513106 
Al	2.457551 	3.347005 	-0.694621 
N	-0.337817 	5.487805 	-0.941853 
C	-0.133334 	4.222973 	-1.242261 
C	-0.796986 	3.449601 	-2.321362 
C	-1.203057 	3.983310 	-3.555252 
H	-1.027079 	5.023324 	-3.790022 
C	-1.818880 	3.168778 	-4.500955 
H	-2.110376 	3.596954 	-5.456577 
C	-2.069565 	1.813106 	-4.247324 
C	-1.654332 	1.284753 	-3.016602 
H	-1.827137 	0.233989 	-2.798115 
C	-1.017009 	2.082406 	-2.073073 
H	-0.691544 	1.658866 	-1.129428 
C	-2.783959 	0.953263 	-5.260146 
H	-2.589398 	1.292457 	-6.282766 
H	-2.480570 	-0.095711 	-5.181133 
H	-3.870140 	0.992447 	-5.103925 
C	-1.191099 	6.361135 	-1.710536 
C	-0.578966 	7.266245 	-2.600984 
C	-1.406930 	8.145006 	-3.307896 
H	-0.960563 	8.854168 	-3.999345 
C	-2.790054 	8.126133 	-3.140445 
C	-3.368379 	7.224586 	-2.251676 
H	-4.446981 	7.217026 	-2.121006 
C	-2.583645 	6.328615 	-1.515278 
H	-3.415767 	8.815967 	-3.700546 
H	6.346520 	0.671407 	3.698416 
C	6.178048 	4.116815 	0.532443 
H	5.404403 	4.750877 	0.092846 
C	6.837416 	3.342932 	-0.624073 
H	7.262293 	4.037945 	-1.358125 
H	7.647706 	2.700223 	-0.260403 
H	6.106703 	2.705056 	-1.133811 
C	7.180854 	5.051435 	1.233310 
H	7.597183 	5.767899 	0.515338 
H	6.697045 	5.613325 	2.039121 
H	8.017052 	4.489677 	1.665750 
C	1.999170 	2.188437 	2.810571 
H	1.550908 	3.007375 	2.242052 
C	1.627572 	2.420913 	4.286530 
H	0.539072 	2.397794 	4.408879 
H	2.050690 	1.648601 	4.939486 
H	1.982548 	3.396311 	4.637174 
C	1.400755 	0.871370 	2.282360 
H	0.307504 	0.890257 	2.371348 
H	1.669337 	0.729036 	1.231724 
H	1.770779 	0.011062 	2.854015 
C	-3.246988 	5.370582 	-0.534573 
H	-2.473271 	4.736634 	-0.094936 
C	0.931666 	7.298922 	-2.813126 
H	1.379977 	6.480093 	-2.244491 
C	-3.906472 	6.144440 	0.621891 
H	-4.716814 	6.787058 	0.258176 
H	-4.331306 	5.449403 	1.355946 
H	-3.175846 	6.782403 	1.131645 
C	-4.249671 	4.435808 	-1.235415 
H	-3.765785 	3.873958 	-2.041211 
H	-4.665916 	3.719313 	-0.517426 
H	-5.085933 	4.997451 	-1.667879 
C	1.530213 	8.616067 	-2.285278 
H	1.261821 	8.758576 	-1.234620 
H	2.623449 	8.597125 	-2.374455 
H	1.160124 	9.476291 	-2.857015 
C	1.303035 	7.066094 	-4.289096 
H	0.879897 	7.838307 	-4.942155 
H	2.391519 	7.089080 	-4.411610 
H	0.947915 	6.090655 	-4.639479 
O	0.046292 	7.814365 	0.700035 
O	0.107753 	5.196950 	2.098544 
O	2.885006 	1.673276 	-0.702693 
O	2.823348 	4.290865 	-2.100724 
C	2.646654 	0.755860 	-1.745447 
H	3.181917 	1.029324 	-2.667958 
H	2.992559 	-0.241988 	-1.442228 
H	1.576100 	0.675822 	-1.994802 
C	3.906226 	5.151453 	-2.345584 
H	3.806428 	5.595336 	-3.344978 
H	3.943032 	5.978931 	-1.618909 
H	4.874152 	4.627160 	-2.315920 
C	-0.975044 	4.336223 	2.343313 
H	-0.875207 	3.892269 	3.342673 
H	-1.943019 	4.860418 	2.313686 
H	-1.011760 	3.508794 	1.616575 
C	0.286020 	8.732039 	1.742266 
H	-0.056463 	9.730643 	1.437643 
H	-0.251389 	8.461015 	2.664246 
H	1.356447 	8.809135 	1.993097 
O	0.665873 	3.548590 	-0.460694 
O	2.265381 	5.939218 	0.458703 

57
OPrAlOMe2
Al	1.938345	-1.426253	0.01644
N	0.52424		-0.08377	0.120339
C	-0.314471	-1.013618	-0.315622
C	-1.758461	-0.92898	-0.614306
C	-2.47955	0.276785	-0.639833
H	-1.985548	1.217085	-0.43232
C	-3.837447	0.272748	-0.946288
H	-4.377815	1.215893	-0.969764
C	-4.51937	-0.919032	-1.227184
C	-3.790844	-2.11748	-1.204635
H	-4.295229	-3.054607	-1.42773
C	-2.433787	-2.127014	-0.906647
H	-1.875566	-3.055989	-0.898575
C	-5.999		-0.916747	-1.523984
H	-6.32343	0.041516	-1.942116
H	-6.266954	-1.707985	-2.231997
H	-6.582209	-1.088505	-0.609353
C	0.294661	1.283037	0.467316
C	0.659847	2.288525	-0.455281
C	0.504305	3.625906	-0.067764
H	0.775539	4.414507	-0.764593
C	0.015307	3.96105		1.189966
C	-0.328413	2.954714	2.090094
H	-0.702925	3.227303	3.071879
C	-0.19671	1.60234		1.756376
H	-0.096092	5.004704	1.472398
C	-0.531977	0.517111	2.777598
H	-0.77722	-0.397941	2.229927
C	1.209531	1.962927	-1.841555
H	1.24907		0.876471	-1.947011
C	0.696767	0.201618	3.655961
H	1.033123	1.097534	4.191836
H	0.448662	-0.566855	4.397921
H	1.525546	-0.177207	3.050658
C	-1.75692	0.852652	3.645769
H	-2.625411	1.116883	3.032071
H	-2.025353	-0.015685	4.257997
H	-1.562823	1.683574	4.333925
C	2.655309	2.468189	-2.006312
H	3.314155	2.006922	-1.264025
H	3.035876	2.205806	-3.000319
H	2.721424	3.55761		-1.897491
C	0.296384	2.506689	-2.957491
H	0.236695	3.60158		-2.936757
H	0.683241	2.214213	-3.940763
H	-0.723053	2.114665	-2.865919
O	3.028057	-1.03977	-1.251688
O	2.50838		-2.085929	1.491799
C	3.776057	-2.105409	2.0992
H	4.073568	-3.139014	2.324575
H	4.561672	-1.660063	1.469724
H	3.753948	-1.549881	3.048052
C	4.116253	-1.71855	-1.825922
H	4.818571	-0.992929	-2.258261
H	4.674808	-2.325826	-1.096699
H	3.786936	-2.386677	-2.635838
O	0.289326	-2.165027	-0.493374


132
[OPrAlOMe2]2 in state 1c
Al	-0.591994 	2.213912 	-0.138348 
N	-2.245864 	-0.813644 	0.337384 
C	-2.574263 	0.448516 	0.397631 
C	-3.881821 	1.055321 	0.000065 
C	-4.650206 	0.665681 	-1.107684 
H	-4.320398 	-0.139044 	-1.748441 
C	-5.840623 	1.325175 	-1.404461 
H	-6.410481 	1.015915 	-2.277396 
C	-6.317275 	2.371968 	-0.605458 
C	-5.542932 	2.761907 	0.495321 
H	-5.881569 	3.579739 	1.127123 
C	-4.340028 	2.127018 	0.786275 
H	-3.739591 	2.455985 	1.627070 
C	-7.633873 	3.044830 	-0.908439 
H	-7.855761 	3.028392 	-1.980777 
H	-7.638420 	4.087879 	-0.574392 
H	-8.460747 	2.534549 	-0.396575 
C	-3.124946 	-1.772363 	-0.285015 
C	-2.850830 	-2.159874 	-1.612541 
C	-3.685472 	-3.116150 	-2.199695 
H	-3.493678 	-3.431228 	-3.221942 
C	-4.753313 	-3.672167 	-1.497480 
C	-4.996919 	-3.278052 	-0.185079 
H	-5.823427 	-3.721555 	0.363832 
C	-4.188714 	-2.325246 	0.446183 
Al	-0.478066 	-1.490963 	1.115006 
N	1.189495 	1.629087 	0.308438 
C	1.472434 	0.354001 	0.122796 
C	2.847415 	-0.214320 	0.018520 
C	3.966238 	0.252514 	0.724687 
H	3.878037 	1.080527 	1.414124 
C	5.207260 	-0.361686 	0.560111 
H	6.058620 	0.008583 	1.126555 
C	5.377553 	-1.438541 	-0.318454 
C	4.253903 	-1.901282 	-1.018004 
H	4.353900 	-2.747222 	-1.693578 
C	3.008657 	-1.310458 	-0.846750 
H	2.140653 	-1.698104 	-1.366926 
C	6.729960 	-2.078469 	-0.517709 
H	7.396945 	-1.884486 	0.328931 
H	6.643348 	-3.163494 	-0.643747 
H	7.220728 	-1.686439 	-1.418154 
C	2.173268 	2.636492 	0.604812 
C	2.338451 	3.017871 	1.953138 
C	3.262952 	4.029374 	2.232177 
H	3.413245 	4.346943 	3.259889 
C	3.991163 	4.641261 	1.212270 
C	3.795925 	4.255990 	-0.110388 
H	4.356373 	4.746548 	-0.901616 
C	2.878395 	3.251706 	-0.443153 
H	4.705469 	5.425178 	1.450700 
H	-5.390968 	-4.414029 	-1.971675 
C	-4.439942 	-1.949636 	1.899614 
H	-3.788472 	-1.109571 	2.151489 
C	-4.040326 	-3.116784 	2.821242 
H	-4.148550 	-2.834353 	3.876132 
H	-4.671906 	-3.995045 	2.639054 
H	-2.999850 	-3.400657 	2.633359 
C	-5.884965 	-1.484472 	2.145424 
H	-6.008523 	-1.160929 	3.186066 
H	-6.140874 	-0.643505 	1.491382 
H	-6.607906 	-2.288216 	1.962580 
C	-1.681684 	-1.570673 	-2.396201 
H	-1.263815 	-0.736821 	-1.830523 
C	-2.113261 	-0.989642 	-3.753628 
H	-1.254874 	-0.515501 	-4.243070 
H	-2.502701 	-1.759973 	-4.430489 
H	-2.886070 	-0.223185 	-3.629961 
C	-0.566646 	-2.618799 	-2.572099 
H	0.301837 	-2.170104 	-3.070893 
H	-0.253166 	-3.012309 	-1.601167 
H	-0.909806 	-3.463034 	-3.183795 
C	2.643551 	2.876684 	-1.901024 
H	1.930757 	2.048982 	-1.936980 
C	1.527704 	2.364576 	3.069016 
H	1.111837 	1.423818 	2.694764 
C	1.990218 	4.049064 	-2.656661 
H	2.658839 	4.917648 	-2.698657 
H	1.750679 	3.754206 	-3.685200 
H	1.064477 	4.356836 	-2.159318 
C	3.935295 	2.397919 	-2.586424 
H	4.370522 	1.546303 	-2.051885 
H	3.725266 	2.086201 	-3.616384 
H	4.689146 	3.193290 	-2.627551 
C	0.337187 	3.260531 	3.465333 
H	-0.269203 	3.508319 	2.591139 
H	-0.293969 	2.750782 	4.203026 
H	0.692822 	4.201102 	3.904948 
C	2.380471 	2.023214 	4.302491 
H	2.708205 	2.922583 	4.837273 
H	1.792730 	1.420767 	5.005217 
H	3.274490 	1.452404 	4.029663 
O	-0.606473 	3.904014 	0.225085 
O	-0.921295 	1.759232 	-1.780916 
O	-1.025477 	-3.115106 	0.833667 
O	-0.343964 	-0.802869 	2.720083 
C	-0.500357 	-4.394219 	1.007208 
H	-0.159670 	-4.579268 	2.041808 
H	-1.276054 	-5.140579 	0.781176 
H	0.358836 	-4.586807 	0.345589 
C	-1.332783 	-0.325816 	3.594186 
H	-0.859299 	0.027890 	4.523396 
H	-1.889606 	0.519473 	3.168257 
H	-2.055093 	-1.109804 	3.874298 
C	-1.602722 	2.522171 	-2.744945 
H	-1.262330 	2.241458 	-3.751875 
H	-2.690067 	2.345749 	-2.700852 
H	-1.435449 	3.605034 	-2.626487 
C	-1.719188 	4.738854 	0.419895 
H	-1.474879 	5.764468 	0.109105 
H	-2.607539 	4.421621 	-0.150670 
H	-2.010244 	4.775547 	1.482979 
C	2.223934 	-2.813391 	2.268571 
C	2.199432 	-2.331117 	3.697817 
C	3.448409 	-1.500171 	4.066903 
C	4.704982 	-2.328601 	4.358295 
C	5.169868 	-3.210535 	3.192245 
C	4.141536 	-4.244204 	2.739869 
H	2.104087 	-3.190533 	4.375374 
H	3.648479 	-0.785964 	3.259959 
H	4.515212 	-2.969239 	5.232364 
H	5.433169 	-2.595645 	2.322848 
H	1.294549 	-1.723226 	3.771641 
H	3.199382 	-0.904517 	4.951471 
H	5.521260 	-1.652774 	4.642797 
H	6.076772 	-3.753248 	3.489464 
H	4.611388 	-5.016384 	2.127455 
H	3.656291 	-4.735603 	3.592627 
O	1.450825 	-2.404859 	1.413135 
O	3.135938 	-3.700360 	1.854585 
O	-1.720611 	1.293550 	0.926795 
O	0.483204 	-0.455343 	-0.084981 

132
[OPrAlOMe2]2 in state TS1c
Al	-0.498307 	2.159200 	0.314779 
N	-1.970548 	-1.043373 	0.246786 
C	-2.348120 	0.169188 	0.557865 
C	-3.699414 	0.772174 	0.337335 
C	-4.539387 	0.515037 	-0.758566 
H	-4.234226 	-0.166824 	-1.538047 
C	-5.772501 	1.153914 	-0.865824 
H	-6.398300 	0.946084 	-1.730481 
C	-6.221500 	2.052666 	0.109734 
C	-5.383014 	2.303063 	1.203563 
H	-5.704007 	2.994464 	1.979252 
C	-4.140739 	1.687062 	1.309999 
H	-3.497232 	1.907514 	2.153736 
C	-7.549560 	2.755457 	-0.031884 
H	-7.437980 	3.692050 	-0.594382 
H	-7.975394 	3.010652 	0.944293 
H	-8.275498 	2.137238 	-0.570596 
C	-2.786818 	-1.897571 	-0.582076 
C	-2.535486 	-1.910780 	-1.970209 
C	-3.308054 	-2.761313 	-2.767665 
H	-3.131021 	-2.786234 	-3.839543 
C	-4.291724 	-3.577619 	-2.213735 
C	-4.512759 	-3.555205 	-0.840118 
H	-5.272359 	-4.201357 	-0.409100 
C	-3.767806 	-2.718290 	-0.001251 
Al	-0.139910 	-1.709073 	0.849662 
N	1.378689 	1.669465 	0.300107 
C	1.647528 	0.410160 	-0.004987 
C	2.988980 	-0.166765 	-0.272672 
C	4.186684 	0.342847 	0.251219 
H	4.181285 	1.218101 	0.884755 
C	5.399372 	-0.275822 	-0.037139 
H	6.314446 	0.128340 	0.388978 
C	5.463446 	-1.402030 	-0.868050 
C	4.263079 	-1.907260 	-1.386537 
H	4.282660 	-2.786280 	-2.026108 
C	3.045133 	-1.309584 	-1.087945 
H	2.125713 	-1.720769 	-1.486053 
C	6.786382 	-2.038620 	-1.216463 
H	6.688328 	-3.122156 	-1.342961 
H	7.176986 	-1.635015 	-2.160170 
H	7.539646 	-1.850498 	-0.444299 
C	2.351939 	2.729004 	0.212752 
C	2.803639 	3.346744 	1.396969 
C	3.741296 	4.378686 	1.283835 
H	4.111870 	4.860535 	2.184490 
C	4.205520 	4.798222 	0.039880 
C	3.720947 	4.196412 	-1.117193 
H	4.072106 	4.539186 	-2.086538 
C	2.781312 	3.159955 	-1.061190 
H	4.936432 	5.599851 	-0.027244 
H	-4.880326 	-4.232884 	-2.850772 
C	-3.987562 	-2.747488 	1.503115 
H	-3.483137 	-1.878059 	1.928634 
C	-3.324724 	-4.003386 	2.100871 
H	-3.414189 	-4.010784 	3.195011 
H	-3.804804 	-4.912105 	1.717554 
H	-2.265630 	-4.041096 	1.826030 
C	-5.469222 	-2.634239 	1.896254 
H	-5.567880 	-2.569610 	2.986678 
H	-5.922917 	-1.739105 	1.456169 
H	-6.048698 	-3.504685 	1.567667 
C	-1.453813 	-1.044122 	-2.605323 
H	-1.063773 	-0.360883 	-1.852237 
C	-1.991983 	-0.158424 	-3.741372 
H	-1.194300 	0.499270 	-4.105176 
H	-2.357736 	-0.748459 	-4.590737 
H	-2.809648 	0.480438 	-3.391208 
C	-0.283314 	-1.922368 	-3.085062 
H	0.545031 	-1.295353 	-3.438259 
H	0.071019 	-2.555897 	-2.266596 
H	-0.589862 	-2.576610 	-3.911159 
C	2.250639 	2.560840 	-2.360903 
H	1.523806 	1.781983 	-2.123482 
C	2.331311 	2.905500 	2.777379 
H	1.571979 	2.130030 	2.640439 
C	1.481984 	3.619023 	-3.172892 
H	2.137341 	4.437809 	-3.493584 
H	1.046393 	3.162841 	-4.069820 
H	0.667493 	4.040718 	-2.577629 
C	3.374296 	1.918648 	-3.195300 
H	3.907563 	1.152945 	-2.623450 
H	2.955526 	1.446518 	-4.092050 
H	4.105800 	2.666485 	-3.524590 
C	1.668335 	4.062560 	3.544218 
H	0.852321 	4.479065 	2.951226 
H	1.264683 	3.702471 	4.498742 
H	2.388194 	4.859157 	3.768003 
C	3.484728 	2.296163 	3.597524 
H	4.272183 	3.036190 	3.782330 
H	3.119154 	1.947477 	4.571140 
H	3.942881 	1.443481 	3.084943 
O	-0.543962 	3.663803 	1.170542 
O	-1.031505 	2.133804 	-1.337464 
O	-0.428051 	-3.253486 	0.117969 
O	-0.373776 	-1.327846 	2.657048 
C	0.362137 	-4.412074 	0.090965 
H	1.146490 	-4.408741 	0.859657 
H	-0.271373 	-5.298070 	0.248871 
H	0.850118 	-4.529130 	-0.891208 
C	-1.413394 	-1.201717 	3.596858 
H	-1.022281 	-0.740115 	4.513685 
H	-2.189291 	-0.540608 	3.199984 
H	-1.852743 	-2.176142 	3.844769 
C	-1.928127 	3.015385 	-1.966633 
H	-1.754927 	3.006728 	-3.051671 
H	-2.974991 	2.719028 	-1.793882 
H	-1.813193 	4.055361 	-1.619879 
C	-1.671392 	4.312549 	1.698753 
H	-1.422980 	5.359003 	1.927436 
H	-2.528322 	4.320251 	1.005279 
H	-2.012034 	3.842752 	2.636720 
C	1.262258 	-2.034550 	2.956049 
C	1.921855 	-0.949757 	3.790260 
C	3.293344 	-1.398508 	4.331588 
C	3.198775 	-2.211808 	5.631547 
C	2.432395 	-3.536990 	5.515447 
C	1.015125 	-3.406938 	4.957842 
H	1.275654 	-0.634271 	4.616814 
H	3.819413 	-1.966447 	3.553492 
H	2.711856 	-1.587586 	6.395864 
H	2.975382 	-4.237621 	4.868281 
H	2.026147 	-0.096815 	3.119297 
H	3.895140 	-0.503419 	4.524127 
H	4.210064 	-2.419077 	6.003847 
H	2.368383 	-4.003812 	6.507608 
H	0.455410 	-4.332546 	5.113429 
H	0.458568 	-2.594718 	5.441170 
O	1.552072 	-2.098194 	1.705919 
O	1.019950 	-3.242669 	3.528062 
O	-1.503763 	0.935383 	1.213835 
O	0.626860 	-0.370346 	-0.148889 

132
[OPrAlOMe2]2 in state 2c
Al	-0.225571 	2.239826 	-0.080206 
N	-1.846088 	-0.950926 	0.040468 
C	-2.260324 	0.266617 	0.333545 
C	-3.674937 	0.725449 	0.351190 
C	-4.676059 	0.305520 	-0.537803 
H	-4.449838 	-0.383245 	-1.339474 
C	-5.976614 	0.787414 	-0.403193 
H	-6.736032 	0.459296 	-1.108645 
C	-6.325259 	1.677054 	0.620387 
C	-5.319351 	2.088038 	1.506871 
H	-5.563998 	2.775511 	2.313183 
C	-4.012482 	1.635715 	1.369044 
H	-3.239452 	1.962046 	2.054806 
C	-7.733159 	2.205242 	0.747694 
H	-7.838469 	3.165521 	0.225522 
H	-8.004123 	2.374462 	1.795362 
H	-8.462996 	1.514583 	0.312919 
C	-2.629219 	-1.918640 	-0.679904 
C	-2.513070 	-1.925478 	-2.088132 
C	-3.214862 	-2.911401 	-2.791507 
H	-3.141618 	-2.943664 	-3.875062 
C	-4.005061 	-3.847344 	-2.126458 
C	-4.104688 	-3.812714 	-0.738340 
H	-4.723786 	-4.543512 	-0.225418 
C	-3.415977 	-2.853555 	0.014349 
Al	-0.087571 	-1.402723 	0.667538 
N	1.621418 	1.638772 	-0.266660 
C	1.916856 	0.364717 	-0.413380 
C	3.283064 	-0.228274 	-0.469289 
C	4.422218 	0.441487 	-0.946079 
H	4.350163 	1.450960 	-1.323241 
C	5.664552 	-0.186078 	-0.937769 
H	6.529860 	0.352497 	-1.316235 
C	5.822593 	-1.487437 	-0.444446 
C	4.682008 	-2.155153 	0.021184 
H	4.772202 	-3.167827 	0.406621 
C	3.431321 	-1.548907 	-0.005370 
H	2.567568 	-2.105756 	0.341797 
C	7.171777 	-2.162771 	-0.447962 
H	7.263315 	-2.879466 	0.374931 
H	7.327532 	-2.717649 	-1.382773 
H	7.985457 	-1.435221 	-0.361025 
C	2.619039 	2.679375 	-0.147433 
C	3.284968 	2.868588 	1.079371 
C	4.201054 	3.922793 	1.168188 
H	4.725350 	4.089697 	2.104840 
C	4.450141 	4.760785 	0.085712 
C	3.780201 	4.553424 	-1.116056 
H	3.977963 	5.207072 	-1.961036 
C	2.851837 	3.515603 	-1.259928 
H	5.165124 	5.574116 	0.178806 
H	-4.543426 	-4.603519 	-2.691984 
C	-3.525384 	-2.840474 	1.531571 
H	-2.893099 	-2.038545 	1.917671 
C	-2.988799 	-4.153396 	2.125498 
H	-3.000903 	-4.103155 	3.219581 
H	-3.594531 	-5.013962 	1.815377 
H	-1.956369 	-4.314656 	1.801843 
C	-4.965739 	-2.551017 	1.991859 
H	-5.007273 	-2.496234 	3.086361 
H	-5.326712 	-1.599330 	1.587212 
H	-5.657469 	-3.339486 	1.670480 
C	-1.677465 	-0.893680 	-2.843614 
H	-1.306375 	-0.146303 	-2.140482 
C	-2.515667 	-0.133212 	-3.887189 
H	-1.907039 	0.652846 	-4.347183 
H	-2.875386 	-0.792981 	-4.685782 
H	-3.386290 	0.346057 	-3.425958 
C	-0.441292 	-1.538959 	-3.494981 
H	0.144137 	-0.777762 	-4.023698 
H	0.206738 	-1.995138 	-2.741744 
H	-0.727317 	-2.313535 	-4.217347 
C	2.158617 	3.310650 	-2.603923 
H	1.484746 	2.456017 	-2.524961 
C	3.056908 	1.975287 	2.292723 
H	2.338048 	1.194788 	2.030635 
C	1.284445 	4.524328 	-2.965805 
H	1.888855 	5.429156 	-3.104577 
H	0.740821 	4.332963 	-3.898312 
H	0.548820 	4.717225 	-2.180356 
C	3.171434 	3.000900 	-3.722567 
H	3.757229 	2.102538 	-3.496237 
H	2.646555 	2.829054 	-4.669762 
H	3.873365 	3.829199 	-3.876301 
C	2.432670 	2.773680 	3.451053 
H	1.500049 	3.242371 	3.126324 
H	2.219381 	2.109784 	4.296967 
H	3.107883 	3.562255 	3.804691 
C	4.365016 	1.283395 	2.723292 
H	5.124089 	2.016387 	3.020640 
H	4.186102 	0.627544 	3.581286 
H	4.780385 	0.679406 	1.910123 
O	-0.124072 	3.601532 	0.978571 
O	-0.785171 	2.378186 	-1.715560 
O	0.223132 	-3.092654 	0.514917 
O	-1.582984 	-0.214869 	3.281586 
C	0.354186 	-3.921019 	-0.612787 
H	1.186485 	-3.603032 	-1.262319 
H	0.562627 	-4.949801 	-0.287592 
H	-0.561447 	-3.940710 	-1.221892 
C	-2.521330 	-0.363485 	4.336477 
H	-2.181080 	0.123775 	5.261600 
H	-3.437226 	0.127927 	3.996529 
H	-2.732533 	-1.419405 	4.539697 
C	-1.969091 	2.999824 	-2.152282 
H	-2.011542 	2.979321 	-3.249841 
H	-2.870985 	2.488721 	-1.778088 
H	-2.027190 	4.054004 	-1.837374 
C	-0.965944 	3.876211 	2.071728 
H	-0.532293 	4.687491 	2.673430 
H	-1.969040 	4.203101 	1.751489 
H	-1.092844 	3.000599 	2.728644 
C	-0.376301 	-0.975405 	3.380798 
C	0.452979 	-0.534440 	4.602374 
C	1.933979 	-0.927253 	4.533290 
C	2.224423 	-2.417952 	4.740559 
C	1.445434 	-3.357831 	3.810085 
C	-0.066161 	-3.354571 	4.056404 
H	-0.011058 	-0.913788 	5.520972 
H	2.315329 	-0.617942 	3.557109 
H	1.993068 	-2.692165 	5.781392 
H	1.627780 	-3.131601 	2.754499 
H	0.372687 	0.557496 	4.623950 
H	2.483924 	-0.350728 	5.288992 
H	3.301866 	-2.587760 	4.611822 
H	1.795591 	-4.385390 	3.980405 
H	-0.504889 	-4.274292 	3.662256 
H	-0.263180 	-3.332977 	5.141209 
O	0.324362 	-0.734727 	2.232497 
O	-0.823725 	-2.328176 	3.416060 
O	-1.381767 	1.117264 	0.747346 
O	0.929996 	-0.474998 	-0.499880 

132
[OPrAlOMe2]2 in state TS2c
Al	-0.423249 	2.166327 	0.108043 
N	-1.781177 	-1.128852 	0.256471 
C	-2.226632 	0.087818 	0.482455 
C	-3.593768 	0.621114 	0.254964 
C	-4.542734 	0.068756 	-0.622995 
H	-4.313993 	-0.814209 	-1.200471 
C	-5.789839 	0.668178 	-0.778113 
H	-6.501443 	0.229505 	-1.473214 
C	-6.144060 	1.819828 	-0.063981 
C	-5.202917 	2.354055 	0.826555 
H	-5.453406 	3.240215 	1.404610 
C	-3.950470 	1.773250 	0.980393 
H	-3.237634 	2.200845 	1.674938 
C	-7.484265 	2.481519 	-0.267778 
H	-7.420369 	3.256071 	-1.043548 
H	-7.835151 	2.967790 	0.648580 
H	-8.244588 	1.761285 	-0.587139 
C	-2.432881 	-2.123209 	-0.554304 
C	-2.249714 	-2.069674 	-1.956234 
C	-2.845060 	-3.074639 	-2.728018 
H	-2.718451 	-3.053951 	-3.806758 
C	-3.594681 	-4.091665 	-2.142945 
C	-3.752867 	-4.126052 	-0.760655 
H	-4.340162 	-4.920060 	-0.309059 
C	-3.167034 	-3.154793 	0.059552 
Al	0.040219 	-1.368872 	0.902648 
N	1.439826 	1.681738 	-0.185499 
C	1.799312 	0.431941 	-0.403225 
C	3.194037 	-0.066000 	-0.573119 
C	4.239084 	0.670731 	-1.152911 
H	4.066843 	1.668811 	-1.528350 
C	5.515046 	0.123839 	-1.256943 
H	6.304521 	0.710884 	-1.719836 
C	5.801373 	-1.158412 	-0.772491 
C	4.752236 	-1.894842 	-0.205954 
H	4.941666 	-2.897647 	0.169357 
C	3.468480 	-1.369181 	-0.118607 
H	2.678200 	-1.969819 	0.316871 
C	7.200032 	-1.720974 	-0.835849 
H	7.755080 	-1.487461 	0.082504 
H	7.190025 	-2.811086 	-0.941256 
H	7.765353 	-1.300651 	-1.674233 
C	2.395461 	2.766141 	-0.093849 
C	3.130674 	2.949927 	1.094139 
C	4.040949 	4.012362 	1.140198 
H	4.624454 	4.166755 	2.043584 
C	4.207459 	4.872903 	0.059697 
C	3.449926 	4.687390 	-1.093186 
H	3.572979 	5.367264 	-1.931765 
C	2.528902 	3.638329 	-1.194917 
H	4.920392 	5.691406 	0.118123 
H	-4.052844 	-4.857532 	-2.763275 
C	-3.361156 	-3.205268 	1.566887 
H	-2.659654 	-2.496645 	2.012592 
C	-3.045126 	-4.598348 	2.136413 
H	-3.110576 	-4.589374 	3.230255 
H	-3.751574 	-5.355204 	1.776865 
H	-2.035046 	-4.911318 	1.856191 
C	-4.783026 	-2.753435 	1.952076 
H	-4.905286 	-2.752413 	3.042278 
H	-4.991571 	-1.743864 	1.583010 
H	-5.536145 	-3.429390 	1.528602 
C	-1.458561 	-0.964535 	-2.648645 
H	-1.132300 	-0.236262 	-1.909267 
C	-2.320215 	-0.189516 	-3.661615 
H	-1.743770 	0.650431 	-4.063360 
H	-2.636678 	-0.820360 	-4.501363 
H	-3.217004 	0.222188 	-3.187237 
C	-0.188955 	-1.523029 	-3.315666 
H	0.383251 	-0.705644 	-3.769862 
H	0.455290 	-2.013616 	-2.581349 
H	-0.431973 	-2.246801 	-4.103657 
C	1.720731 	3.471390 	-2.478618 
H	1.083008 	2.590720 	-2.381056 
C	2.966346 	2.048371 	2.309978 
H	2.199400 	1.303347 	2.099118 
C	0.782624 	4.674501 	-2.685695 
H	1.348769 	5.601333 	-2.839436 
H	0.148015 	4.515124 	-3.565230 
H	0.133056 	4.814247 	-1.816495 
C	2.623574 	3.252835 	-3.706737 
H	3.252420 	2.362975 	-3.588976 
H	2.010871 	3.113484 	-4.605360 
H	3.284192 	4.109783 	-3.884326 
C	2.475215 	2.850354 	3.528746 
H	1.559457 	3.394475 	3.283497 
H	2.248794 	2.171273 	4.357303 
H	3.226500 	3.574467 	3.868173 
C	4.269119 	1.290883 	2.629572 
H	5.078896 	1.980615 	2.898529 
H	4.115010 	0.613423 	3.477787 
H	4.602927 	0.692624 	1.776348 
O	-0.425635 	3.615536 	1.037592 
O	-1.138606 	2.193174 	-1.471782 
O	0.390099 	-3.063906 	0.824663 
O	-0.035404 	0.662621 	3.831450 
C	0.547092 	-3.925444 	-0.275037 
H	1.350382 	-3.588797 	-0.950975 
H	0.816075 	-4.929433 	0.082894 
H	-0.373736 	-4.016947 	-0.869292 
C	-0.942721 	0.774952 	4.911166 
H	-0.541202 	0.364073 	5.850128 
H	-1.117462 	1.844680 	5.051546 
H	-1.896626 	0.281623 	4.686517 
C	-2.200772 	2.982410 	-1.947369 
H	-2.037702 	3.225883 	-3.006788 
H	-3.160651 	2.450151 	-1.869855 
H	-2.300377 	3.932127 	-1.399294 
C	-1.020313 	3.867928 	2.284008 
H	-0.444022 	4.631380 	2.825941 
H	-2.046896 	4.255716 	2.169276 
H	-1.061236 	2.967850 	2.914983 
C	0.384086 	-0.649572 	3.470886 
C	1.455660 	-1.147439 	4.454604 
C	2.005385 	-2.549928 	4.152257 
C	1.157001 	-3.689818 	4.731899 
C	-0.259026 	-3.774574 	4.150823 
C	-1.084471 	-2.499790 	4.328021 
H	1.096588 	-1.090474 	5.489256 
H	2.096628 	-2.669966 	3.066865 
H	1.092889 	-3.568628 	5.824545 
H	-0.209256 	-3.987948 	3.077419 
H	2.251925 	-0.404055 	4.359524 
H	3.018776 	-2.621932 	4.567243 
H	1.669096 	-4.645187 	4.557678 
H	-0.800196 	-4.602313 	4.630030 
H	-2.147532 	-2.708431 	4.181724 
H	-0.973711 	-2.087332 	5.339491 
O	0.896495 	-0.565588 	2.219729 
O	-0.783864 	-1.496252 	3.347769 
O	-1.362799 	0.895512 	1.039126 
O	0.868276 	-0.472167 	-0.456646 

132
[OPrAlOMe2]2 in state 3c
Al	-0.550790 	2.309673 	-0.416870 
N	-1.947026 	-0.957001 	0.320541 
C	-2.309617 	0.302898 	0.486940 
C	-3.685218 	0.873227 	0.466306 
C	-4.833837 	0.216288 	-0.014789 
H	-4.776470 	-0.786233 	-0.408832 
C	-6.071095 	0.852246 	0.003029 
H	-6.940104 	0.322240 	-0.379191 
C	-6.219249 	2.153070 	0.500449 
C	-5.076155 	2.802922 	0.983101 
H	-5.158675 	3.812728 	1.377438 
C	-3.831987 	2.184308 	0.963419 
H	-2.963294 	2.719561 	1.328090 
C	-7.559777 	2.844474 	0.486134 
H	-7.658209 	3.545744 	1.321512 
H	-8.384320 	2.126028 	0.541411 
H	-7.688789 	3.420705 	-0.439767 
C	-2.832282 	-2.029387 	-0.059539 
C	-3.015438 	-2.278025 	-1.437519 
C	-3.814743 	-3.366412 	-1.804056 
H	-3.967118 	-3.580565 	-2.858122 
C	-4.422273 	-4.170766 	-0.843432 
C	-4.227736 	-3.903221 	0.508402 
H	-4.708874 	-4.533052 	1.250266 
C	-3.417894 	-2.841804 	0.932361 
Al	-0.047959 	-1.345438 	0.389692 
N	1.343363 	1.922714 	-0.187533 
C	1.712600 	0.672815 	-0.361763 
C	3.075964 	0.095545 	-0.225361 
C	4.159596 	0.746936 	0.390046 
H	4.060160 	1.756252 	0.759703 
C	5.374085 	0.088276 	0.560824 
H	6.190977 	0.608758 	1.054478 
C	5.558083 	-1.230077 	0.126301 
C	4.483536 	-1.867100 	-0.509223 
H	4.598659 	-2.888676 	-0.863096 
C	3.264681 	-1.223534 	-0.682699 
H	2.441750 	-1.752558 	-1.149659 
C	6.854974 	-1.959676 	0.371941 
H	7.694256 	-1.266096 	0.486094 
H	6.792176 	-2.554563 	1.293205 
H	7.088070 	-2.650884 	-0.445050 
C	2.192909 	3.029474 	0.158721 
C	2.252552 	3.434995 	1.508807 
C	2.975463 	4.595782 	1.805447 
H	3.030036 	4.935266 	2.835890 
C	3.624007 	5.322006 	0.808712 
C	3.561438 	4.892113 	-0.513356 
H	4.072733 	5.457588 	-1.287570 
C	2.840153 	3.745324 	-0.867017 
H	4.179155 	6.220850 	1.063796 
H	-5.047057 	-5.006193 	-1.148602 
C	-3.229680 	-2.568325 	2.420221 
H	-2.367730 	-1.909016 	2.545291 
C	-2.932724 	-3.849804 	3.216928 
H	-2.727933 	-3.596266 	4.262066 
H	-3.779730 	-4.545963 	3.210297 
H	-2.053684 	-4.364281 	2.820246 
C	-4.460687 	-1.845372 	3.003004 
H	-4.307484 	-1.632630 	4.068131 
H	-4.651545 	-0.897778 	2.491544 
H	-5.360245 	-2.466771 	2.908009 
C	-2.407390 	-1.390753 	-2.519936 
H	-1.899506 	-0.549926 	-2.042616 
C	-3.498755 	-0.789898 	-3.425661 
H	-3.048648 	-0.116074 	-4.162553 
H	-4.043558 	-1.566938 	-3.974845 
H	-4.223522 	-0.212349 	-2.842127 
C	-1.349894 	-2.154417 	-3.337916 
H	-0.908046 	-1.491907 	-4.091464 
H	-0.551314 	-2.517700 	-2.684528 
H	-1.793551 	-3.010884 	-3.860637 
C	2.783737 	3.304249 	-2.324014 
H	2.176806 	2.397802 	-2.384789 
C	1.592100 	2.640620 	2.631818 
H	1.134495 	1.740903 	2.210902 
C	2.098283 	4.364848 	-3.203851 
H	2.654040 	5.309820 	-3.198711 
H	2.035595 	4.018355 	-4.242081 
H	1.082034 	4.569765 	-2.850275 
C	4.184809 	2.947521 	-2.854211 
H	4.651139 	2.172005 	-2.236839 
H	4.120324 	2.574888 	-3.883331 
H	4.846653 	3.821676 	-2.856041 
C	0.472499 	3.448980 	3.312807 
H	-0.264264 	3.773549 	2.573673 
H	-0.029717 	2.825696 	4.062051 
H	0.873887 	4.334984 	3.821440 
C	2.639404 	2.172500 	3.660049 
H	3.180094 	3.017273 	4.102821 
H	2.145053 	1.636104 	4.476927 
H	3.373984 	1.498260 	3.205518 
O	-0.860314 	3.856473 	0.285862 
O	-1.076979 	2.075556 	-2.041309 
O	0.226931 	-2.857670 	-0.395398 
O	-0.486501 	-0.924834 	3.706833 
C	-0.300560 	-4.150861 	-0.253619 
H	-0.914810 	-4.264606 	0.649375 
H	-0.934031 	-4.405777 	-1.114928 
H	0.516667 	-4.885866 	-0.200537 
C	-0.833543 	-1.388489 	5.001982 
H	-0.153084 	-0.998352 	5.772566 
H	-1.841783 	-1.016606 	5.204450 
H	-0.841315 	-2.483674 	5.047660 
C	-0.458701 	1.572101 	-3.194838 
H	0.210797 	0.726149 	-2.980135 
H	-1.222361 	1.218280 	-3.901151 
H	0.125213 	2.349658 	-3.711318 
C	-0.532762 	5.140103 	-0.183284 
H	-0.717148 	5.252553 	-1.264014 
H	-1.148521 	5.889843 	0.333591 
H	0.523379 	5.383134 	0.008352 
C	0.607282 	-1.579752 	3.074097 
C	1.884496 	-1.478752 	3.932090 
C	3.193099 	-1.732420 	3.172864 
C	3.474861 	-3.205513 	2.856792 
C	2.341744 	-3.927774 	2.116027 
C	1.039996 	-4.035728 	2.920905 
H	1.802847 	-2.139977 	4.803157 
H	3.168406 	-1.154422 	2.246207 
H	3.676445 	-3.745591 	3.794771 
H	2.124539 	-3.445656 	1.157455 
H	1.886230 	-0.453899 	4.310084 
H	4.024050 	-1.335462 	3.770861 
H	4.393805 	-3.268645 	2.258788 
H	2.669673 	-4.952194 	1.890447 
H	0.439345 	-4.866222 	2.539881 
H	1.268216 	-4.256846 	3.975757 
O	0.780906 	-0.945348 	1.884016 
O	0.147431 	-2.922383 	2.841458 
O	-1.343742 	1.141726 	0.720733 
O	0.763250 	-0.151611 	-0.719172 

132
[OPrAlOMe2]2 in state TS3c
Al	-0.550655 	2.288664 	-0.319023 
N	-1.892413 	-0.958009 	0.555041 
C	-2.308407 	0.294755 	0.638666 
C	-3.719658 	0.798235 	0.548040 
C	-4.871259 	0.008057 	0.362951 
H	-4.803097 	-1.063383 	0.268305 
C	-6.134075 	0.589434 	0.294004 
H	-6.999505 	-0.053165 	0.150491 
C	-6.311079 	1.973664 	0.400699 
C	-5.169307 	2.759784 	0.595944 
H	-5.269325 	3.838371 	0.691100 
C	-3.902961 	2.191608 	0.670848 
H	-3.048304 	2.840117 	0.824831 
C	-7.678688 	2.598612 	0.280859 
H	-7.757587 	3.509581 	0.883757 
H	-8.466899 	1.907431 	0.597677 
H	-7.887898 	2.878449 	-0.760282 
C	-2.737994 	-2.045739 	0.128138 
C	-2.961483 	-2.218485 	-1.257293 
C	-3.719317 	-3.323214 	-1.661488 
H	-3.905596 	-3.475128 	-2.720886 
C	-4.242899 	-4.222396 	-0.737662 
C	-4.012889 	-4.030271 	0.621997 
H	-4.435105 	-4.730109 	1.336580 
C	-3.250864 	-2.949958 	1.084155 
Al	0.010812 	-1.489552 	0.634459 
N	1.341494 	1.943141 	-0.081382 
C	1.699884 	0.680519 	-0.206726 
C	3.079250 	0.123403 	-0.108481 
C	4.144775 	0.734724 	0.572865 
H	4.022494 	1.705366 	1.031096 
C	5.369518 	0.082156 	0.692332 
H	6.175434 	0.567643 	1.237414 
C	5.579819 	-1.185498 	0.134844 
C	4.519203 	-1.781227 	-0.561550 
H	4.656135 	-2.762450 	-1.009980 
C	3.287887 	-1.146095 	-0.680581 
H	2.465923 	-1.639574 	-1.189343 
C	6.893852 	-1.906920 	0.308352 
H	7.714029 	-1.210085 	0.509088 
H	6.843786 	-2.607795 	1.152563 
H	7.150635 	-2.491215 	-0.581849 
C	2.221295 	3.041090 	0.202691 
C	2.239995 	3.554387 	1.518253 
C	3.061440 	4.656246 	1.778440 
H	3.099132 	5.062028 	2.785657 
C	3.828382 	5.241190 	0.772653 
C	3.778090 	4.730145 	-0.520587 
H	4.369561 	5.194746 	-1.304827 
C	2.972990 	3.627846 	-0.833837 
H	4.459553 	6.097249 	0.996541 
H	-4.832439 	-5.070806 	-1.075572 
C	-3.063679 	-2.731063 	2.581994 
H	-2.201190 	-2.077837 	2.711557 
C	-2.766802 	-4.038645 	3.334100 
H	-2.514183 	-3.823985 	4.379301 
H	-3.633461 	-4.709887 	3.351220 
H	-1.928951 	-4.575348 	2.882214 
C	-4.288450 	-2.028189 	3.200359 
H	-4.146800 	-1.893245 	4.280630 
H	-4.456080 	-1.043006 	2.757316 
H	-5.198088 	-2.624070 	3.054078 
C	-2.467910 	-1.230020 	-2.311061 
H	-1.909208 	-0.433579 	-1.817998 
C	-3.656593 	-0.564958 	-3.033095 
H	-3.292779 	0.211697 	-3.714535 
H	-4.225395 	-1.293476 	-3.624180 
H	-4.342640 	-0.093029 	-2.323286 
C	-1.506267 	-1.889744 	-3.316147 
H	-1.239418 	-1.174605 	-4.101916 
H	-0.591671 	-2.200556 	-2.806614 
H	-1.961693 	-2.761433 	-3.801948 
C	2.927601 	3.107762 	-2.264613 
H	2.264926 	2.239916 	-2.292731 
C	1.430591 	2.923792 	2.646791 
H	0.806465 	2.133432 	2.227236 
C	2.329726 	4.163269 	-3.212841 
H	2.952240 	5.065160 	-3.249108 
H	2.254868 	3.765292 	-4.231698 
H	1.326936 	4.459782 	-2.886404 
C	4.312871 	2.638096 	-2.745006 
H	4.720989 	1.872170 	-2.077271 
H	4.241987 	2.212970 	-3.753163 
H	5.027021 	3.469316 	-2.783574 
C	0.490744 	3.939382 	3.317784 
H	-0.194071 	4.355680 	2.574962 
H	-0.102442 	3.440097 	4.093730 
H	1.044297 	4.756888 	3.796247 
C	2.356621 	2.250082 	3.676907 
H	3.036097 	2.973821 	4.143425 
H	1.756739 	1.793601 	4.474241 
H	2.962577 	1.464155 	3.212753 
O	-0.847232 	3.885923 	0.292534 
O	-1.061638 	2.030658 	-1.947948 
O	0.265668 	-2.678476 	-0.644433 
O	-0.490958 	-0.614105 	3.840061 
C	-0.139219 	-4.008665 	-0.806706 
H	-1.017038 	-4.276602 	-0.199450 
H	-0.414196 	-4.193231 	-1.855532 
H	0.673341 	-4.710836 	-0.555138 
C	-0.808911 	-1.316613 	5.047597 
H	-0.134094 	-1.036086 	5.862979 
H	-1.827573 	-1.016476 	5.294934 
H	-0.776991 	-2.395374 	4.874700 
C	-0.406608 	1.522425 	-3.078425 
H	0.226520 	0.653937 	-2.843233 
H	-1.147957 	1.198828 	-3.821990 
H	0.222126 	2.286963 	-3.560976 
C	-0.532383 	5.096586 	-0.350461 
H	-0.724773 	5.060194 	-1.435364 
H	-1.146840 	5.908558 	0.064761 
H	0.524720 	5.368884 	-0.202963 
C	0.641481 	-0.882661 	3.180519 
C	1.829785 	-1.411954 	3.950399 
C	3.037881 	-1.821001 	3.089261 
C	3.165610 	-3.327624 	2.807499 
C	2.145868 	-3.955652 	1.845982 
C	0.677363 	-3.882107 	2.281737 
H	1.519153 	-2.237604 	4.596947 
H	3.022112 	-1.261601 	2.151840 
H	3.137297 	-3.871454 	3.764612 
H	2.227631 	-3.495702 	0.853877 
H	2.106716 	-0.586092 	4.621465 
H	3.945496 	-1.502960 	3.615728 
H	4.168098 	-3.497861 	2.392073 
H	2.409652 	-5.015938 	1.722218 
H	0.097792 	-4.620944 	1.715256 
H	0.594854 	-4.174944 	3.342184 
O	0.762120 	-0.303870 	2.070465 
O	0.097498 	-2.605102 	2.132626 
O	-1.411674 	1.209865 	0.843304 
O	0.756289 	-0.161597 	-0.475891 

132
[OPrAlOMe2]2 in state 4c
Al	-0.370808 	2.123759 	-0.474937 
N	-1.900924 	-1.048554 	0.332132 
C	-2.258714 	0.207376 	0.565097 
C	-3.653623 	0.709106 	0.753008 
C	-4.753967 	-0.087314 	1.117874 
H	-4.640350 	-1.148501 	1.277249 
C	-6.015619 	0.476582 	1.277375 
H	-6.846287 	-0.162598 	1.566616 
C	-6.236014 	1.843876 	1.066430 
C	-5.135309 	2.637716 	0.718757 
H	-5.271568 	3.705063 	0.562902 
C	-3.865030 	2.090965 	0.574567 
H	-3.033088 	2.742770 	0.328669 
C	-7.617082 	2.438337 	1.187298 
H	-8.126430 	2.436313 	0.214432 
H	-7.577864 	3.477388 	1.530958 
H	-8.241550 	1.869017 	1.883741 
C	-2.865257 	-2.073395 	-0.007238 
C	-3.475168 	-2.047391 	-1.281442 
C	-4.383757 	-3.066754 	-1.589332 
H	-4.871870 	-3.061146 	-2.559595 
C	-4.669591 	-4.086177 	-0.685750 
C	-4.034341 	-4.108146 	0.551903 
H	-4.253359 	-4.907668 	1.254063 
C	-3.119316 	-3.112437 	0.914321 
Al	-0.074037 	-1.663749 	0.025554 
N	1.475353 	1.839203 	0.044607 
C	1.840030 	0.580251 	-0.057783 
C	3.209291 	0.036211 	0.067221 
C	4.174613 	0.571519 	0.931966 
H	3.923682 	1.403315 	1.574654 
C	5.441015 	0.002786 	0.996247 
H	6.173269 	0.414533 	1.686384 
C	5.788145 	-1.098130 	0.198521 
C	4.816982 	-1.625395 	-0.662157 
H	5.060454 	-2.481307 	-1.286674 
C	3.541059 	-1.073646 	-0.725327 
H	2.795446 	-1.492886 	-1.393465 
C	7.178490 	-1.681971 	0.256008 
H	7.197349 	-2.713855 	-0.109174 
H	7.872799 	-1.100139 	-0.364705 
H	7.573358 	-1.673423 	1.277856 
C	2.367234 	2.953200 	0.234009 
C	2.331998 	3.651404 	1.459517 
C	3.122064 	4.800091 	1.581391 
H	3.106959 	5.352995 	2.516458 
C	3.920974 	5.245328 	0.531877 
C	3.942804 	4.538198 	-0.666334 
H	4.563589 	4.890185 	-1.485588 
C	3.168985 	3.385172 	-0.843903 
H	4.524907 	6.141634 	0.647167 
H	-5.380222 	-4.865230 	-0.948780 
C	-2.471415 	-3.160451 	2.293811 
H	-1.721765 	-2.369864 	2.339029 
C	-1.723689 	-4.484240 	2.523304 
H	-1.169686 	-4.447119 	3.468739 
H	-2.411325 	-5.336848 	2.572108 
H	-1.004758 	-4.663009 	1.720766 
C	-3.500652 	-2.908687 	3.412328 
H	-3.012553 	-2.938965 	4.394585 
H	-3.983598 	-1.931107 	3.305844 
H	-4.287019 	-3.672578 	3.408431 
C	-3.185778 	-0.974966 	-2.326867 
H	-2.444030 	-0.277286 	-1.932904 
C	-4.445917 	-0.153878 	-2.661289 
H	-4.189138 	0.653716 	-3.355955 
H	-5.213575 	-0.776217 	-3.137355 
H	-4.882391 	0.294974 	-1.763886 
C	-2.575610 	-1.599129 	-3.595976 
H	-2.362558 	-0.816207 	-4.331946 
H	-1.640076 	-2.110025 	-3.353716 
H	-3.260898 	-2.317923 	-4.061042 
C	3.201013 	2.666607 	-2.187809 
H	2.607897 	1.753999 	-2.110366 
C	1.484474 	3.185831 	2.636011 
H	0.999906 	2.251019 	2.355289 
C	2.546230 	3.526337 	-3.284626 
H	3.070837 	4.481009 	-3.407915 
H	2.567027 	3.001324 	-4.246994 
H	1.500555 	3.740184 	-3.038053 
C	4.627135 	2.233227 	-2.571750 
H	5.069648 	1.609627 	-1.787736 
H	4.608144 	1.653494 	-3.502064 
H	5.283859 	3.096179 	-2.732028 
C	0.379846 	4.202317 	2.977793 
H	-0.276678 	4.355473 	2.117824 
H	-0.223936 	3.828258 	3.814676 
H	0.803392 	5.168634 	3.280120 
C	2.353137 	2.883622 	3.871076 
H	2.858606 	3.783743 	4.241799 
H	1.722204 	2.498939 	4.681616 
H	3.107133 	2.121922 	3.654574 
O	-0.820009 	3.745233 	-0.061488 
O	-0.681980 	1.755075 	-2.128689 
O	-0.100597 	-2.620769 	-1.418959 
O	-0.058064 	0.310151 	3.086453 
C	-0.456043 	-3.973332 	-1.571762 
H	-0.051626 	-4.609274 	-0.767424 
H	-1.547555 	-4.108095 	-1.587239 
H	-0.057145 	-4.352998 	-2.523019 
C	-1.310063 	0.246435 	3.772893 
H	-1.200802 	0.555742 	4.818617 
H	-1.955237 	0.953529 	3.251559 
H	-1.752612 	-0.751367 	3.729026 
C	-0.136212 	0.909711 	-3.106247 
H	-0.138159 	-0.145443 	-2.803793 
H	-0.721346 	0.998580 	-4.032299 
H	0.902291 	1.181003 	-3.351343 
C	-0.438488 	4.913998 	-0.749390 
H	0.600909 	5.196502 	-0.520448 
H	-0.529165 	4.804149 	-1.841672 
H	-1.086008 	5.748364 	-0.444631 
C	1.008838 	-0.446709 	3.445955 
C	0.776295 	-1.574955 	4.429583 
C	2.035842 	-2.396385 	4.735363 
C	2.324949 	-3.565536 	3.777736 
C	2.718649 	-3.213022 	2.323460 
C	1.604844 	-3.396681 	1.293023 
H	-0.015648 	-2.214639 	4.025463 
H	2.898948 	-1.721712 	4.763469 
H	1.453563 	-4.237314 	3.766194 
H	3.100197 	-2.190044 	2.262239 
H	0.380419 	-1.131035 	5.353705 
H	1.925645 	-2.812274 	5.745226 
H	3.139374 	-4.145736 	4.231228 
H	3.537403 	-3.875460 	2.008711 
H	2.049921 	-3.323290 	0.288139 
H	1.208011 	-4.422321 	1.381612 
O	2.084489 	-0.153439 	2.971869 
O	0.535438 	-2.471795 	1.444679 
O	-1.338602 	1.104953 	0.665657 
O	0.903822 	-0.239277 	-0.430863 

132
[OPrAlOMe2]2 in state TSrb
Al	-0.767763 	1.285789 	0.252698 
N	2.240543 	-0.510906 	-0.814887 
C	1.758554 	0.698199 	-0.606254 
C	2.542338 	1.813995 	0.000330 
C	3.109730 	1.711761 	1.273464 
H	3.022885 	0.783543 	1.820294 
C	3.736386 	2.812839 	1.849656 
H	4.159029 	2.724063 	2.847730 
C	3.831307 	4.032934 	1.165679 
C	3.246413 	4.127505 	-0.104370 
H	3.289890 	5.069563 	-0.645511 
C	2.589547 	3.040133 	-0.674176 
H	2.108027 	3.133476 	-1.642305 
C	4.557635 	5.207820 	1.774735 
H	4.486657 	5.200971 	2.867679 
H	4.155842 	6.160178 	1.412975 
H	5.624899 	5.184260 	1.517214 
C	3.689749 	-0.664380 	-0.715383 
C	4.267440 	-1.309287 	0.394399 
C	5.659365 	-1.442721 	0.431033 
H	6.123302 	-1.938883 	1.278665 
C	6.458132 	-0.962815 	-0.601776 
C	5.866020 	-0.346016 	-1.698597 
H	6.490838 	0.008789 	-2.512975 
C	4.478445 	-0.186446 	-1.783022 
Al	1.269122 	-2.001984 	-1.689374 
N	-2.289159 	0.393570 	-0.450561 
C	-1.995692 	-0.831571 	-0.928110 
C	-2.995394 	-1.723179 	-1.602979 
C	-2.519277 	-2.596157 	-2.595545 
H	-1.470317 	-2.561618 	-2.872342 
C	-3.385322 	-3.488215 	-3.220593 
H	-3.000892 	-4.145000 	-3.997807 
C	-4.738782 	-3.561881 	-2.862126 
C	-5.198703 	-2.708511 	-1.851247 
H	-6.240750 	-2.755070 	-1.543211 
C	-4.347509 	-1.793210 	-1.234889 
H	-4.740960 	-1.141979 	-0.465172 
C	-5.676266 	-4.514989 	-3.563472 
H	-5.163377 	-5.435904 	-3.861754 
H	-6.525575 	-4.786802 	-2.927607 
H	-6.084109 	-4.061110 	-4.476489 
C	-3.554134 	1.048331 	-0.622091 
C	-3.951444 	1.494560 	-1.900207 
C	-5.198686 	2.114601 	-2.028198 
H	-5.520462 	2.464132 	-3.005148 
C	-6.027244 	2.305639 	-0.925416 
C	-5.598999 	1.901891 	0.336038 
H	-6.234458 	2.077629 	1.200312 
C	-4.357895 	1.280317 	0.513452 
H	-6.995482 	2.784587 	-1.046356 
H	7.538123 	-1.076798 	-0.555818 
C	3.878908 	0.425450 	-3.046753 
H	2.822627 	0.643436 	-2.869252 
C	3.931373 	-0.592953 	-4.202759 
H	3.452565 	-0.179253 	-5.098850 
H	4.970682 	-0.838419 	-4.453464 
H	3.418639 	-1.515874 	-3.921869 
C	4.549404 	1.753870 	-3.438816 
H	4.018698 	2.205985 	-4.285227 
H	4.540935 	2.465227 	-2.606361 
H	5.590506 	1.608248 	-3.748777 
C	3.425628 	-1.909708 	1.512444 
H	2.414513 	-1.505184 	1.420974 
C	3.941104 	-1.569149 	2.923395 
H	3.226954 	-1.920690 	3.678275 
H	4.899685 	-2.057142 	3.132922 
H	4.083826 	-0.492939 	3.066735 
C	3.343061 	-3.440142 	1.339531 
H	2.679078 	-3.880274 	2.095173 
H	2.982788 	-3.695292 	0.340277 
H	4.336010 	-3.889513 	1.462064 
C	-3.901655 	0.893284 	1.915037 
H	-2.909547 	0.443320 	1.835622 
C	-3.020857 	1.392319 	-3.099907 
H	-2.217960 	0.699289 	-2.852068 
C	-3.754124 	2.140688 	2.804899 
H	-4.719112 	2.635731 	2.966741 
H	-3.347800 	1.866277 	3.786327 
H	-3.074413 	2.856026 	2.331515 
C	-4.825250 	-0.157542 	2.555496 
H	-4.883167 	-1.062989 	1.939527 
H	-4.452680 	-0.444686 	3.546753 
H	-5.844844 	0.225287 	2.680981 
C	-2.357435 	2.760176 	-3.353132 
H	-1.854600 	3.114224 	-2.446145 
H	-1.618295 	2.686941 	-4.160661 
H	-3.104698 	3.510313 	-3.640188 
C	-3.706185 	0.837806 	-4.357732 
H	-4.483311 	1.512224 	-4.736273 
H	-2.968830 	0.705604 	-5.158325 
H	-4.166672 	-0.135190 	-4.154153 
O	-1.262342 	2.942196 	0.351613 
O	-0.144123 	0.611982 	1.747325 
O	2.716512 	-2.957223 	-1.943110 
O	0.558702 	-1.704232 	-3.236187 
C	2.784433 	-4.136803 	-2.695947 
H	2.509891 	-3.972527 	-3.751013 
H	3.811773 	-4.530490 	-2.677332 
H	2.122223 	-4.927874 	-2.301503 
C	0.080169 	-0.549734 	-3.871417 
H	-0.916923 	-0.732624 	-4.302165 
H	-0.000799 	0.308012 	-3.191206 
H	0.748368 	-0.263636 	-4.698758 
C	-0.082125 	1.304065 	2.970148 
H	-0.359464 	0.635137 	3.802026 
H	0.938053 	1.671465 	3.166144 
H	-0.758632 	2.170186 	3.009160 
C	-0.503530 	4.083511 	0.655230 
H	-1.161521 	4.873831 	1.045173 
H	0.276269 	3.897052 	1.412344 
H	0.003934 	4.481469 	-0.237084 
C	0.011799 	-3.564593 	0.416994 
C	-0.885292 	-4.697038 	0.828487 
C	-2.345832 	-4.229229 	1.040975 
C	-2.572445 	-3.471370 	2.355644 
C	-1.717529 	-2.209501 	2.531348 
C	-0.215469 	-2.449697 	2.578546 
H	-0.498091 	-5.153568 	1.748707 
H	-2.652126 	-3.616652 	0.187261 
H	-2.381110 	-4.152470 	3.198521 
H	-1.904435 	-1.481602 	1.738866 
H	-0.833772 	-5.437459 	0.028169 
H	-2.979762 	-5.122923 	1.028578 
H	-3.630531 	-3.190777 	2.418569 
H	-1.992255 	-1.717594 	3.472881 
H	0.301968 	-1.560064 	2.930466 
H	0.059486 	-3.313012 	3.197206 
O	0.440588 	-3.489736 	-0.745209 
O	0.364726 	-2.625384 	1.255469 
O	0.560127 	1.016522 	-0.976464 
O	-0.822057 	-1.261928 	-0.774883 

132
[OPrAlOMe2]2 in state 1d
Al	-0.899979 	0.832704 	0.586250 
N	2.350124 	-0.791792 	-0.822136 
C	1.608825 	0.254992 	-0.501006 
C	2.188158 	1.561393 	-0.076525 
C	2.976514 	1.707887 	1.067612 
H	3.185211 	0.848293 	1.691051 
C	3.468011 	2.963593 	1.417205 
H	4.069051 	3.068702 	2.317062 
C	3.207418 	4.089792 	0.625512 
C	2.404633 	3.930058 	-0.512486 
H	2.168740 	4.794367 	-1.128262 
C	1.880861 	2.686871 	-0.852281 
H	1.230879 	2.582040 	-1.714555 
C	3.781543 	5.440306 	0.979339 
H	4.031646 	5.505157 	2.043238 
H	3.078600 	6.247066 	0.744732 
H	4.701650 	5.635587 	0.412795 
C	3.798910 	-0.688960 	-0.788326 
C	4.496103 	-1.218185 	0.316599 
C	5.892360 	-1.143762 	0.312838 
H	6.450456 	-1.546987 	1.152662 
C	6.579205 	-0.565936 	-0.751407 
C	5.871912 	-0.058765 	-1.836068 
H	6.413130 	0.377920 	-2.670364 
C	4.473748 	-0.111848 	-1.881162 
Al	1.555592 	-2.337487 	-1.676257 
N	-2.535831 	0.210918 	-0.133399 
C	-2.517080 	-1.107201 	-0.452010 
C	-3.471209 	-1.710886 	-1.439272 
C	-2.900284 	-2.533896 	-2.423917 
H	-1.823498 	-2.680506 	-2.428860 
C	-3.703206 	-3.111718 	-3.403178 
H	-3.244341 	-3.728641 	-4.173056 
C	-5.091502 	-2.913332 	-3.414873 
C	-5.652631 	-2.115180 	-2.410357 
H	-6.728573 	-1.956371 	-2.391370 
C	-4.856249 	-1.508241 	-1.439492 
H	-5.317916 	-0.878556 	-0.687692 
C	-5.950912 	-3.518356 	-4.499735 
H	-5.569676 	-4.495851 	-4.815614 
H	-6.986815 	-3.647884 	-4.168371 
H	-5.970763 	-2.875501 	-5.390008 
C	-3.585327 	1.106555 	-0.529569 
C	-3.624283 	1.638062 	-1.833981 
C	-4.655240 	2.526417 	-2.160079 
H	-4.696043 	2.949353 	-3.160156 
C	-5.621278 	2.886958 	-1.225204 
C	-5.560319 	2.366815 	0.065074 
H	-6.305059 	2.664679 	0.798405 
C	-4.548022 	1.474801 	0.434412 
H	-6.414255 	3.578688 	-1.498272 
H	7.664869 	-0.516628 	-0.737068 
C	3.744179 	0.389387 	-3.122005 
H	2.672431 	0.418885 	-2.907561 
C	3.947008 	-0.601387 	-4.285665 
H	3.364922 	-0.291079 	-5.161799 
H	5.003509 	-0.643058 	-4.577271 
H	3.639310 	-1.609651 	-3.992033 
C	4.158275 	1.816425 	-3.519937 
H	3.547434 	2.162745 	-4.362110 
H	4.023117 	2.514259 	-2.687440 
H	5.206591 	1.861468 	-3.836508 
C	3.765060 	-1.894972 	1.469413 
H	2.720067 	-1.580281 	1.429731 
C	4.309735 	-1.509831 	2.855971 
H	3.664675 	-1.925776 	3.639362 
H	5.318197 	-1.904638 	3.023609 
H	4.353092 	-0.423893 	2.994822 
C	3.793237 	-3.426537 	1.290835 
H	3.185429 	-3.916510 	2.062965 
H	3.423282 	-3.714529 	0.303307 
H	4.819712 	-3.802167 	1.381201 
C	-4.460033 	0.968337 	1.868739 
H	-3.727973 	0.155396 	1.888308 
C	-2.548719 	1.311311 	-2.859815 
H	-1.951195 	0.485120 	-2.470829 
C	-3.927108 	2.089640 	2.781296 
H	-4.641814 	2.920130 	2.834660 
H	-3.755423 	1.720850 	3.800401 
H	-2.987294 	2.484589 	2.383541 
C	-5.788435 	0.399053 	2.392736 
H	-6.158010 	-0.405837 	1.746524 
H	-5.655262 	-0.009039 	3.402075 
H	-6.568970 	1.166539 	2.450606 
C	-1.600233 	2.514560 	-3.027425 
H	-1.193990 	2.814298 	-2.055523 
H	-0.770995 	2.260321 	-3.700926 
H	-2.129585 	3.375323 	-3.454783 
C	-3.136659 	0.849838 	-4.203034 
H	-3.729706 	1.637936 	-4.681848 
H	-2.331901 	0.581040 	-4.897072 
H	-3.778135 	-0.027189 	-4.066616 
O	-1.097841 	2.553435 	0.498801 
O	-0.248241 	0.277256 	2.112235 
O	2.975882 	-3.234122 	-2.089560 
O	0.388331 	-2.028789 	-2.896348 
C	3.036983 	-4.484994 	-2.727884 
H	2.542958 	-4.476284 	-3.712419 
H	4.087654 	-4.766277 	-2.884514 
H	2.566941 	-5.281019 	-2.126312 
C	0.192059 	-0.947165 	-3.766413 
H	-0.802737 	-1.025883 	-4.223732 
H	0.237119 	0.019596 	-3.243518 
H	0.936356 	-0.933550 	-4.578131 
C	-0.193528 	0.986947 	3.321493 
H	-0.264548 	0.288451 	4.171894 
H	0.757297 	1.535444 	3.423420 
H	-1.007474 	1.717929 	3.437741 
C	-0.535172 	3.620691 	1.207534 
H	-1.204294 	3.956969 	2.016843 
H	0.438525 	3.377675 	1.660002 
H	-0.373958 	4.477602 	0.537363 
C	0.260770 	-3.584283 	0.632778 
C	-0.538444 	-4.784714 	1.061359 
C	-1.961781 	-4.478443 	1.576724 
C	-1.994872 	-3.867329 	2.982088 
C	-1.242237 	-2.538331 	3.114777 
C	0.257085 	-2.624985 	2.872406 
H	0.037610 	-5.301464 	1.843515 
H	-2.450164 	-3.815080 	0.859239 
H	-1.580433 	-4.591687 	3.700743 
H	-1.637361 	-1.781111 	2.435337 
H	-0.581027 	-5.441506 	0.190711 
H	-2.508457 	-5.428669 	1.585167 
H	-3.041498 	-3.711713 	3.271042 
H	-1.363834 	-2.155010 	4.136584 
H	0.752170 	-1.717384 	3.207805 
H	0.714918 	-3.498582 	3.354047 
O	0.663122 	-3.510107 	-0.546481 
O	0.634118 	-2.654980 	1.460178 
O	0.332442 	0.184189 	-0.641131 
O	-1.614148 	-1.825188 	0.024433 

132
[OPrAlOMe2]2 in state TS1d
Al	-0.832287 	0.540067 	0.921575 
N	2.353469 	-0.247769 	-0.655932 
C	1.615246 	0.820363 	-0.478413 
C	2.016041 	2.219098 	-0.284413 
C	3.322733 	2.599711 	0.076602 
H	4.079402 	1.853006 	0.272402 
C	3.650731 	3.944358 	0.199368 
H	4.662511 	4.219039 	0.486402 
C	2.701906 	4.949891 	-0.038114 
C	1.405900 	4.563807 	-0.405727 
H	0.651838 	5.322868 	-0.595615 
C	1.059968 	3.223860 	-0.523702 
H	0.047222 	2.952852 	-0.784318 
C	3.057228 	6.405638 	0.130382 
H	4.122482 	6.584096 	-0.049068 
H	2.835911 	6.740274 	1.152570 
H	2.481353 	7.040231 	-0.551117 
C	3.771860 	-0.379340 	-0.567909 
C	4.309729 	-0.861220 	0.646759 
C	5.695419 	-1.042421 	0.708494 
H	6.147761 	-1.401711 	1.627268 
C	6.507856 	-0.781123 	-0.394889 
C	5.945985 	-0.330181 	-1.585541 
H	6.584729 	-0.139475 	-2.443338 
C	4.566094 	-0.116691 	-1.699524 
Al	0.956135 	-1.358905 	-1.410562 
N	-2.504850 	0.219930 	0.133338 
C	-3.056850 	-1.032781 	0.206685 
C	-4.109579 	-1.453347 	-0.791736 
C	-3.823872 	-2.602865 	-1.542492 
H	-2.871488 	-3.096357 	-1.392057 
C	-4.725588 	-3.081502 	-2.487734 
H	-4.473861 	-3.965586 	-3.070382 
C	-5.953326 	-2.440169 	-2.703555 
C	-6.239819 	-1.302613 	-1.940992 
H	-7.186682 	-0.786874 	-2.085179 
C	-5.330620 	-0.804833 	-1.006172 
H	-5.579000 	0.093402 	-0.455428 
C	-6.917016 	-2.941439 	-3.753090 
H	-6.895128 	-4.034420 	-3.829695 
H	-7.945909 	-2.637588 	-3.532615 
H	-6.663535 	-2.541677 	-4.744199 
C	-3.200382 	1.319076 	-0.490147 
C	-3.074844 	1.579442 	-1.872824 
C	-3.791075 	2.654417 	-2.416962 
H	-3.709706 	2.858249 	-3.481268 
C	-4.608943 	3.455145 	-1.628327 
C	-4.709761 	3.199508 	-0.263340 
H	-5.344113 	3.830247 	0.353921 
C	-4.008375 	2.145039 	0.330006 
H	-5.163187 	4.277935 	-2.073408 
H	7.581459 	-0.935454 	-0.325295 
C	3.966619 	0.369043 	-3.013669 
H	2.902995 	0.565363 	-2.864897 
C	4.055722 	-0.728361 	-4.089377 
H	3.595259 	-0.383633 	-5.021977 
H	5.097798 	-0.999013 	-4.299669 
H	3.520164 	-1.627709 	-3.768364 
C	4.612672 	1.683974 	-3.484824 
H	4.112667 	2.044353 	-4.391033 
H	4.527448 	2.460148 	-2.716176 
H	5.675662 	1.555639 	-3.721232 
C	3.410689 	-1.140440 	1.848773 
H	2.412899 	-1.396848 	1.481291 
C	3.241358 	0.118128 	2.722705 
H	2.592084 	-0.102992 	3.575966 
H	4.212246 	0.463545 	3.100652 
H	2.774817 	0.935392 	2.169713 
C	3.904257 	-2.312102 	2.713342 
H	3.146213 	-2.553167 	3.466983 
H	4.094111 	-3.212023 	2.117161 
H	4.827295 	-2.069023 	3.253193 
C	-4.151442 	1.913652 	1.831540 
H	-3.449969 	1.127707 	2.118201 
C	-2.207169 	0.735665 	-2.797449 
H	-1.740169 	-0.049322 	-2.199422 
C	-3.774936 	3.173086 	2.630864 
H	-4.489417 	3.988766 	2.464974 
H	-3.770492 	2.952896 	3.705653 
H	-2.779421 	3.514198 	2.338329 
C	-5.564176 	1.423911 	2.201558 
H	-5.798661 	0.469095 	1.718667 
H	-5.646959 	1.278919 	3.285630 
H	-6.328502 	2.151114 	1.900767 
C	-1.083748 	1.577206 	-3.429858 
H	-0.473659 	2.058784 	-2.662062 
H	-0.419215 	0.940376 	-4.018661 
H	-1.493641 	2.359935 	-4.079914 
C	-3.042634 	0.051137 	-3.896160 
H	-3.480157 	0.790455 	-4.578518 
H	-2.405847 	-0.613749 	-4.491462 
H	-3.856869 	-0.540818 	-3.472518 
O	-0.833284 	2.179173 	1.505167 
O	0.135732 	-0.488821 	1.920615 
O	1.637999 	-3.110244 	-1.291190 
O	0.816840 	-0.983808 	-3.087273 
C	2.901786 	-3.647026 	-0.954999 
H	3.683919 	-3.126261 	-1.517590 
H	3.107858 	-3.522373 	0.114340 
H	2.931870 	-4.714359 	-1.210255 
C	0.326262 	-1.848679 	-4.082736 
H	-0.617334 	-2.336179 	-3.788146 
H	0.125171 	-1.275126 	-4.998121 
H	1.050625 	-2.639636 	-4.332947 
C	-0.188936 	-1.241890 	3.056525 
H	-1.082820 	-1.855727 	2.890320 
H	0.648345 	-1.912458 	3.302728 
H	-0.364127 	-0.600108 	3.937263 
C	-0.058358 	2.653656 	2.579430 
H	-0.701259 	3.141951 	3.327228 
H	0.498746 	1.850729 	3.085552 
H	0.673662 	3.399794 	2.232290 
C	0.173915 	-3.375628 	-0.230708 
C	-0.439284 	-4.650344 	-0.764302 
C	-1.635651 	-5.096080 	0.109813 
C	-1.215095 	-5.919212 	1.335286 
C	-0.343502 	-5.154302 	2.340195 
C	0.938352 	-4.574398 	1.748723 
H	0.313791 	-5.443604 	-0.826804 
H	-2.203559 	-4.213557 	0.427343 
H	-0.671269 	-6.815279 	0.999041 
H	-0.907660 	-4.323681 	2.780469 
H	-0.755557 	-4.421883 	-1.784062 
H	-2.304480 	-5.702023 	-0.512731 
H	-2.114508 	-6.277853 	1.850520 
H	-0.059920 	-5.825823 	3.161723 
H	1.619493 	-4.249708 	2.537225 
H	1.469220 	-5.300115 	1.120481 
O	-0.381314 	-2.249395 	-0.594313 
O	0.685765 	-3.358336 	1.010835 
O	0.325718 	0.518717 	-0.620970 
O	-2.638237 	-1.872486 	1.012747 
