4
NH3 M06-2X/6-311+G(d,p)
N       0.000000    0.000000    0.109300
H       0.000000    0.945100   -0.255000
H      -0.818500   -0.472600   -0.255000
H       0.818500   -0.472600   -0.255000

82
1 M06-2X/6-311+G(d,p)
Si      0.237800    1.049100   -0.225700
Si      0.199300   -1.053500    0.217700
C      -1.443000    1.875600   -0.012600
C      -1.634500    2.762500    1.077400
C      -2.539300    1.576600   -0.843400
C      -2.890100    3.310200    1.311300
C      -3.789000    2.141800   -0.564700
C      -3.986300    3.006700    0.501400
H      -3.025600    3.981000    2.155200
H      -4.628300    1.891300   -1.208100
C       1.713800    2.208300   -0.213000
C       1.699100    3.302000   -1.107800
C       2.815400    2.052300    0.656900
C       2.758000    4.207200   -1.111500
C       3.853500    2.983100    0.620100
C       3.845800    4.065000   -0.255000
H       2.733500    5.043900   -1.803800
H       4.692600    2.859900    1.298800
C       1.632400   -2.265300    0.209600
C       1.582100   -3.348600    1.116000
C       2.740400   -2.152100   -0.658300
C       2.612300   -4.285900    1.131400
C       3.749100   -3.114300   -0.609700
C       3.703300   -4.189500    0.272400
H       2.564500   -5.109900    1.837800
H       4.597000   -3.019600   -1.281900
C      -1.509000   -1.821900    0.006800
C      -2.592300   -1.489200    0.841700
C      -1.732300   -2.701000   -1.083600
C      -3.859900   -2.015800    0.567900
C      -3.005200   -3.208900   -1.313200
C      -4.088100   -2.872800   -0.498300
H      -4.688400   -1.740700    1.215300
H      -3.164900   -3.874400   -2.157100
C       2.916000    0.914900    1.643100
H       3.768400    1.061300    2.307700
H       2.010800    0.830900    2.249600
H       3.047500   -0.048700    1.142400
C       4.996400    5.035900   -0.297400
H       4.660000    6.033700   -0.583900
H       5.490900    5.103600    0.672900
H       5.743100    4.714600   -1.029200
C       0.551800    3.532500   -2.063900
H       0.272100    2.611500   -2.584800
H      -0.339200    3.886000   -1.537500
H       0.822200    4.275700   -2.814800
C       2.882200   -1.023200   -1.649400
H       3.049600   -0.062900   -1.152800
H       3.727600   -1.203900   -2.314300
H       1.979900   -0.908500   -2.255100
C       0.430800   -3.527900    2.078100
H       0.675100   -4.276000    2.833000
H       0.188900   -2.593400    2.593700
H      -0.475300   -3.850400    1.557400
C       4.789600   -5.232600    0.281800
H       4.930100   -5.646000    1.281900
H       4.532800   -6.060000   -0.385800
H       5.739800   -4.816100   -0.055900
C      -2.489900   -0.570400    2.036800
H      -2.991100   -1.020600    2.897300
H      -1.457300   -0.352100    2.310300
H      -2.982400    0.383600    1.823900
C      -0.623900   -3.083100   -2.035500
H       0.141400   -3.687600   -1.541700
H      -1.020300   -3.652700   -2.876800
H      -0.124300   -2.192800   -2.430700
C      -5.454600   -3.445900   -0.768200
H      -5.708500   -3.371100   -1.827700
H      -5.489000   -4.504400   -0.496300
H      -6.221600   -2.925800   -0.193100
C      -5.333200    3.623000    0.774300
H      -5.570600    3.590800    1.839700
H      -5.345800    4.672300    0.466500
H      -6.122600    3.103900    0.229600
C      -2.470400    0.656200   -2.039700
H      -1.446700    0.397800   -2.311500
H      -3.000800   -0.277700   -1.829600
H      -2.951300    1.127600   -2.900500
C      -0.511100    3.110900    2.024700
H      -0.886500    3.692600    2.867200
H      -0.037100    2.206000    2.418100
H       0.270400    3.691600    1.527500

86
RC M06-2X/6-311+G(d,p)
Si      0.900800   -0.503800    0.009600
Si     -0.788200    0.777400   -0.340500
C      -2.461300   -0.045800   -0.060600
C      -2.990000   -0.991300   -0.960900
C      -3.200000    0.279500    1.102200
C      -4.229400   -1.578800   -0.692400
C      -4.432300   -0.325300    1.329200
C      -4.966100   -1.257500    0.440300
H      -4.626100   -2.308700   -1.392200
H      -4.987300   -0.072700    2.228500
C      -0.844900    2.657300   -0.281100
C      -1.728200    3.318800   -1.163200
C      -0.076900    3.429600    0.617400
C      -1.832900    4.707800   -1.126600
C      -0.211600    4.817600    0.621100
C      -1.082300    5.476300   -0.241900
H      -2.517700    5.202600   -1.809500
H       0.377900    5.401000    1.322700
C       2.730500   -0.083100   -0.097900
C       3.646200   -0.857300    0.656500
C       3.232000    0.967700   -0.901100
C       5.006500   -0.556900    0.610800
C       4.602500    1.227200   -0.918900
C       5.505700    0.484600   -0.165700
H       5.696000   -1.158000    1.196900
H       4.974600    2.032700   -1.545500
C       0.503000   -2.337300   -0.126500
C      -0.237200   -3.003000    0.869700
C       0.939200   -3.059500   -1.260500
C      -0.535400   -4.358300    0.707700
C       0.626000   -4.410300   -1.379900
C      -0.114300   -5.077500   -0.404500
H      -1.111900   -4.863900    1.477200
H       0.959600   -4.955900   -2.258300
C       6.975700    0.811600   -0.171600
H       7.579300   -0.083600   -0.013400
H       7.274300    1.266800   -1.117200
H       7.215100    1.518900    0.627700
C       2.341900    1.819400   -1.771300
H       2.942800    2.444300   -2.433000
H       1.676300    1.202700   -2.380900
H       1.702700    2.482300   -1.182100
C       3.211100   -2.029900    1.506900
H       4.004500   -2.303200    2.204900
H       2.311300   -1.807700    2.085300
H       2.989800   -2.903500    0.887300
C       1.721600   -2.391200   -2.365600
H       1.187700   -1.511800   -2.740600
H       2.698600   -2.047800   -2.013300
H       1.880300   -3.078100   -3.197600
C      -0.735500   -2.308400    2.115200
H      -0.943100   -3.039500    2.898600
H      -0.016000   -1.581100    2.501900
H      -1.664700   -1.770200    1.904400
C      -0.420600   -6.545800   -0.545000
H       0.440600   -7.148800   -0.243800
H      -1.265800   -6.834200    0.081300
H      -0.655300   -6.800900   -1.580100
C      -2.660000    1.233700    2.140400
H      -1.674400    0.902900    2.485900
H      -2.544200    2.244500    1.740900
H      -3.325500    1.280500    3.003200
C      -2.261600   -1.426300   -2.209700
H      -1.749600   -0.592400   -2.694000
H      -1.502700   -2.176700   -1.968100
H      -2.958400   -1.868500   -2.923700
C      -6.311800   -1.881400    0.702600
H      -6.477600   -2.747400    0.060700
H      -6.398400   -2.202500    1.742700
H      -7.113600   -1.162600    0.512500
C      -2.573500    2.557600   -2.157100
H      -1.965000    1.855200   -2.735000
H      -3.352400    1.975900   -1.656500
H      -3.054300    3.241400   -2.857300
C       0.890000    2.803900    1.592100
H       1.764400    2.388600    1.079100
H       1.247300    3.547700    2.306600
H       0.424000    1.979600    2.137000
C      -1.186600    6.978800   -0.240100
H      -2.186700    7.304600   -0.530500
H      -0.963200    7.388100    0.746400
H      -0.476700    7.414200   -0.949100
N       2.066900    0.316600    3.485500
H       1.823200    1.166400    3.983200
H       2.795500   -0.145400    4.020100
H       2.482600    0.598500    2.601100

86
TS(RC|syn-10) M06-2X/6-311+G(d,p)
Si     -0.225300    0.808000    0.508500
Si     -0.267900   -1.455300    1.092400
C       1.518500    1.451000    0.141300
C       1.748800    2.018700   -1.137700
C       2.632900    1.179100    0.960800
C       3.054100    2.230700   -1.573000
C       3.924300    1.414600    0.487200
C       4.158800    1.917600   -0.784700
H       3.214900    2.644200   -2.564900
H       4.767800    1.175500    1.129400
C      -1.513600    2.166000    0.143600
C      -1.405600    3.477300    0.665900
C      -2.582900    1.887600   -0.737300
C      -2.376100    4.429200    0.355400
C      -3.534300    2.868500   -1.017300
C      -3.459200    4.142700   -0.469900
H      -2.274200    5.431200    0.764400
H      -4.348500    2.627200   -1.695300
C      -1.791600   -2.353900    0.365600
C      -1.719200   -3.542700   -0.400200
C      -3.079300   -1.898200    0.739100
C      -2.890100   -4.152500   -0.853000
C      -4.225200   -2.538000    0.270100
C      -4.154300   -3.655700   -0.553800
H      -2.808600   -5.058900   -1.447000
H      -5.199100   -2.159500    0.569100
C       1.422600   -1.891700    0.259300
C       1.771400   -1.579800   -1.069700
C       2.457800   -2.332200    1.119900
C       3.110400   -1.573600   -1.468200
C       3.782800   -2.324100    0.688800
C       4.134800   -1.901100   -0.591400
H       3.353500   -1.289000   -2.489500
H       4.564000   -2.648700    1.371800
C      -2.725200    0.579700   -1.481800
H      -3.770000    0.263200   -1.514400
H      -2.387800    0.706600   -2.516300
H      -2.149900   -0.235500   -1.046700
C      -4.514400    5.178400   -0.754000
H      -4.091600    6.184400   -0.747800
H      -4.984800    5.006400   -1.723100
H      -5.298800    5.143400    0.007300
C      -0.267700    3.959300    1.542700
H       0.613800    3.324600    1.489400
H       0.025400    4.965300    1.235800
H      -0.584800    4.028000    2.588200
C      -3.262100   -0.731300    1.679200
H      -2.958100    0.218600    1.230700
H      -4.309000   -0.632300    1.970700
H      -2.662600   -0.875400    2.584100
C      -0.414900   -4.239400   -0.715200
H      -0.613200   -5.239200   -1.104400
H       0.177500   -3.700800   -1.456200
H       0.210100   -4.339700    0.174300
C      -5.398100   -4.311700   -1.094100
H      -5.643700   -3.920300   -2.085700
H      -5.264900   -5.390900   -1.189900
H      -6.255200   -4.128300   -0.443700
C       0.751100   -1.255300   -2.136600
H       0.924400   -1.885000   -3.014800
H      -0.273300   -1.417400   -1.801400
H       0.854000   -0.218300   -2.467200
C       2.175400   -2.842900    2.516500
H       1.380500   -3.592400    2.509600
H       3.071000   -3.301000    2.940600
H       1.844800   -2.046900    3.188000
C       5.580500   -1.783400   -0.994800
H       6.002300   -0.848200   -0.611600
H       6.176100   -2.604500   -0.590500
H       5.691100   -1.778500   -2.080600
C       5.555600    2.098200   -1.317000
H       5.773500    1.344900   -2.079900
H       5.677700    3.079900   -1.779900
H       6.297900    1.997700   -0.523700
C       2.506100    0.687600    2.382600
H       1.615500    0.080500    2.535600
H       3.371400    0.080500    2.654800
H       2.467100    1.541100    3.070600
C       0.635100    2.429500   -2.079700
H       1.040600    2.620000   -3.074400
H      -0.142900    1.669800   -2.181600
H       0.139800    3.340100   -1.732200
H      -0.579500    0.401800    3.327100
N      -0.572600    1.367400    3.001500
H      -1.493300    1.776100    3.136100
H       0.109500    1.901700    3.529400

86
syn-10 M06-2X/6-311+G(d,p)
Si      0.225200   -0.874900    0.714700
Si      0.226800    1.522600    1.205400
C      -1.518100   -1.513700    0.254600
C      -1.743100   -2.155800   -0.991300
C      -2.650700   -1.155600    1.019300
C      -3.046000   -2.358000   -1.442100
C      -3.938400   -1.384100    0.532200
C      -4.160100   -1.964300   -0.707600
H      -3.196100   -2.833200   -2.407600
H      -4.787700   -1.072700    1.134200
C       1.545600   -2.174000    0.186800
C       1.527000   -3.498300    0.689600
C       2.569200   -1.833500   -0.723800
C       2.538600   -4.394100    0.344800
C       3.566000   -2.757400   -1.041100
C       3.581800   -4.038100   -0.504400
H       2.500300   -5.406300    0.738600
H       4.345000   -2.463900   -1.739500
C       1.738700    2.393800    0.398900
C       1.658100    3.574500   -0.380200
C       3.033500    1.948300    0.759700
C       2.821300    4.183400   -0.852700
C       4.174000    2.586500    0.273300
C       4.091100    3.694700   -0.561100
H       2.730800    5.082900   -1.456100
H       5.152300    2.213600    0.565700
C      -1.425300    1.882800    0.246200
C      -1.687400    1.484800   -1.080100
C      -2.516500    2.372800    1.003500
C      -2.994300    1.454200   -1.571600
C      -3.810100    2.335000    0.484000
C      -4.075800    1.836200   -0.789100
H      -3.167900    1.111900   -2.588900
H      -4.634800    2.703100    1.089700
C       2.608200   -0.514900   -1.458000
H       3.634700   -0.159800   -1.570000
H       2.191000   -0.640000   -2.463600
H       2.039200    0.269000   -0.963300
C       4.687700   -5.007500   -0.826700
H       4.331200   -6.038200   -0.794100
H       5.103200   -4.816100   -1.817100
H       5.501100   -4.914100   -0.101700
C       0.414400   -4.055900    1.559100
H      -0.543300   -3.566100    1.375500
H       0.282800   -5.117700    1.346300
H       0.651900   -3.987000    2.626700
C       3.233100    0.784600    1.700400
H       2.975300   -0.170500    1.232100
H       4.275400    0.717700    2.016800
H       2.607800    0.904800    2.592300
C       0.348200    4.262900   -0.691900
H       0.538600    5.261100   -1.089500
H      -0.249300    3.715800   -1.423500
H      -0.270800    4.366400    0.201600
C       5.326100    4.350800   -1.121300
H       5.544300    3.975100   -2.125400
H       5.198700    5.432500   -1.195500
H       6.197600    4.150500   -0.495500
C      -0.583000    1.081600   -2.026900
H      -0.857400    1.326900   -3.055900
H       0.360600    1.574900   -1.790900
H      -0.410000    0.002700   -1.993100
C      -2.329900    2.976600    2.379200
H      -1.570000    3.761800    2.364600
H      -3.265400    3.415700    2.731300
H      -1.993000    2.241300    3.113400
C      -5.491200    1.704900   -1.285800
H      -5.970000    0.828900   -0.835900
H      -6.089700    2.579500   -1.021800
H      -5.521200    1.581400   -2.369900
C      -5.548400   -2.145600   -1.261300
H      -5.718000   -1.462100   -2.098200
H      -5.694800   -3.162600   -1.632100
H      -6.306700   -1.944100   -0.503100
C      -2.560900   -0.551700    2.403300
H      -1.712700    0.123200    2.519900
H      -3.456000    0.034100    2.617200
H      -2.500600   -1.337900    3.167400
C      -0.640100   -2.684000   -1.886600
H      -1.054400   -2.957000   -2.857900
H       0.163400   -1.968200   -2.059800
H      -0.174400   -3.574400   -1.455900
H       0.343800   -0.383500    3.092900
N       0.388400   -1.307900    2.638300
H       1.300500   -1.726300    2.821500
H      -0.331700   -1.916100    3.022200

86
TS(syn-10|syn-5) M06-2X/6-311+G(d,p)
Si     -0.302500    0.965500    0.728500
Si     -0.154000   -1.440300    1.066100
C       1.401400    1.673800    0.236200
C       1.564800    2.303700   -1.023900
C       2.569500    1.375100    0.973800
C       2.844800    2.549800   -1.518900
C       3.831100    1.643900    0.443300
C       3.993700    2.208800   -0.813500
H       2.946300    3.015800   -2.495100
H       4.709900    1.378900    1.025000
C      -1.726600    2.128200    0.218400
C      -1.816000    3.424500    0.783400
C      -2.699800    1.746800   -0.726000
C      -2.868200    4.266000    0.432400
C      -3.745300    2.616900   -1.045200
C      -3.854200    3.875900   -0.472000
H      -2.916000    5.260000    0.869000
H      -4.485500    2.298200   -1.774200
C      -1.560800   -2.520300    0.355600
C      -1.371500   -3.696500   -0.408800
C      -2.888100   -2.171500    0.701200
C      -2.478100   -4.409100   -0.873500
C      -3.967600   -2.909600    0.218700
C      -3.784700   -4.022700   -0.593800
H      -2.310600   -5.306400   -1.462900
H      -4.975700   -2.614400    0.497000
C       1.562000   -1.768300    0.271100
C       1.860000   -1.370600   -1.047800
C       2.627200   -2.203700    1.088100
C       3.184300   -1.306000   -1.481700
C       3.940400   -2.126700    0.625700
C       4.242100   -1.641200   -0.644600
H       3.392500   -0.973000   -2.495500
H       4.750100   -2.454700    1.272900
C      -2.649100    0.441500   -1.486300
H      -3.635800   -0.026500   -1.522100
H      -2.336200    0.625000   -2.519900
H      -1.958000   -0.280000   -1.055200
C      -5.001400    4.793000   -0.804100
H      -5.468900    4.514300   -1.749300
H      -5.767600    4.746100   -0.025200
H      -4.667900    5.829900   -0.876200
C      -0.786200    3.975200    1.748000
H       0.226000    3.649500    1.499200
H      -0.803200    5.065800    1.729400
H      -0.996000    3.667300    2.776700
C      -3.183700   -1.014600    1.624300
H      -2.948600   -0.051200    1.162100
H      -4.240900   -0.994000    1.892600
H      -2.597700   -1.099900    2.545100
C      -0.007100   -4.270200   -0.719900
H      -0.112000   -5.284100   -1.109000
H       0.534700   -3.679900   -1.461400
H       0.624200   -4.311400    0.169100
C      -4.957400   -4.789400   -1.146800
H      -4.731800   -5.854700   -1.222000
H      -5.840500   -4.668400   -0.517200
H      -5.212500   -4.434300   -2.149500
C       0.775600   -1.011400   -2.035400
H       1.109500   -1.212400   -3.055900
H      -0.145200   -1.570600   -1.857300
H       0.531700    0.052100   -1.979400
C       2.383600   -2.782000    2.464500
H       1.618000   -3.561600    2.434200
H       3.299500   -3.221300    2.863400
H       2.028600   -2.027900    3.171600
C       5.671300   -1.466200   -1.085200
H       5.754300   -1.466200   -2.173500
H       6.063300   -0.510600   -0.721300
H       6.310800   -2.258000   -0.689900
C       5.358300    2.417100   -1.414200
H       5.429400    3.388900   -1.907300
H       6.139000    2.358700   -0.654000
H       5.563800    1.649500   -2.166500
C       2.542100    0.796100    2.370200
H       1.780800    0.029200    2.497100
H       3.500600    0.330500    2.604000
H       2.371800    1.586600    3.111400
C       0.409500    2.754800   -1.893800
H       0.784500    3.090800   -2.861200
H      -0.321500    1.965800   -2.079100
H      -0.136400    3.582300   -1.434200
N      -0.485100    0.988000    2.601900
H      -1.428500    1.240400    2.891800
H       0.179300    1.504700    3.169800
H      -0.320500   -0.304500    2.578300

86
syn-5 M06-2X/6-311+G(d,p)
Si     -0.173100    1.178200    0.857800
Si      0.141600   -1.201100    0.798800
C       1.333400    2.131700    0.177100
C       1.283200    2.976900   -0.957100
C       2.593900    1.915500    0.784500
C       2.448000    3.574500   -1.437500
C       3.738000    2.521100    0.260100
C       3.688500    3.359000   -0.846000
H       2.386300    4.215400   -2.312400
H       4.696900    2.323200    0.730700
C      -1.866800    1.774900    0.204400
C      -2.485200    2.861500    0.870700
C      -2.608000    1.121900   -0.799100
C      -3.815700    3.178300    0.616200
C      -3.951100    1.449300   -1.008800
C      -4.583900    2.454400   -0.293600
H      -4.264300    4.020600    1.136700
H      -4.503100    0.911900   -1.775600
C      -1.332600   -2.222500    0.183000
C      -1.296200   -3.045400   -0.963000
C      -2.554400   -2.093200    0.881600
C      -2.452500   -3.701700   -1.382600
C      -3.692600   -2.755400    0.419600
C      -3.663300   -3.565700   -0.709500
H      -2.409600   -4.325600   -2.270800
H      -4.627400   -2.630500    0.958200
C       1.867200   -1.784100    0.245700
C       2.622300   -1.191900   -0.782800
C       2.477000   -2.806700    1.016200
C       3.964200   -1.545100   -0.957900
C       3.808400   -3.145200    0.797700
C       4.581700   -2.503500   -0.169100
H       4.529700   -1.062000   -1.750600
H       4.256100   -3.935500    1.394300
C      -2.020200    0.140700   -1.786000
H      -2.026800    0.594200   -2.782600
H      -0.991500   -0.131600   -1.562300
H      -2.608100   -0.778800   -1.831900
C      -6.040900    2.772200   -0.501700
H      -6.217200    3.849200   -0.471100
H      -6.395500    2.391600   -1.460500
H      -6.648800    2.316300    0.284900
C      -1.738100    3.767400    1.825400
H      -0.675400    3.839100    1.575600
H      -2.152400    4.775800    1.775600
H      -1.826600    3.414300    2.854600
C      -2.687300   -1.252200    2.129500
H      -2.432100   -0.203700    1.955200
H      -3.713300   -1.280400    2.497600
H      -2.032500   -1.618900    2.924400
C      -0.051700   -3.219100   -1.801600
H      -0.268300   -3.834600   -2.675500
H       0.326400   -2.256700   -2.156100
H       0.756900   -3.691500   -1.240400
C      -4.895200   -4.296900   -1.174700
H      -4.895600   -4.419100   -2.259100
H      -4.939900   -5.294700   -0.728900
H      -5.802400   -3.763800   -0.886300
C       2.057700   -0.235400   -1.806100
H       2.067800   -0.713400   -2.790900
H       1.033200    0.062900   -1.595000
H       2.659500    0.674800   -1.868300
C       1.719700   -3.587500    2.068300
H       0.704200   -3.828400    1.743700
H       2.236700   -4.523500    2.283300
H       1.637400   -3.026700    3.002900
C       6.034700   -2.856300   -0.349800
H       6.637300   -2.432000    0.457900
H       6.180600   -3.938400   -0.334400
H       6.420300   -2.470900   -1.294500
C       4.929000    4.028300   -1.376000
H       4.878400    4.152700   -2.459000
H       5.046700    5.021900   -0.934100
H       5.822500    3.450200   -1.135200
C       2.808600    1.054800    2.012900
H       2.208200    0.147100    2.018200
H       3.854000    0.747100    2.068300
H       2.568500    1.612100    2.922300
C       0.013600    3.251000   -1.731900
H       0.233000    3.883000   -2.593200
H      -0.439800    2.328400   -2.101200
H      -0.740100    3.753300   -1.123600
H       0.175700   -1.416800    2.272400
N      -0.251200    1.353000    2.600400
H       0.057400    0.569100    3.157500
H       0.034100    2.218600    3.035100

86
TS(RC|anti-10) M06-2X/6-311+G(d,p)
Si     -1.047100    0.044900    0.250700
Si      0.938900   -0.528300   -0.436200
C      -1.249700    1.905800   -0.015700
C      -1.997900    2.376300   -1.126000
C      -0.611400    2.846400    0.812300
C      -2.116100    3.743000   -1.350500
C      -0.744600    4.213400    0.542200
C      -1.498600    4.682500   -0.522400
H      -2.685200    4.089500   -2.208900
H      -0.232100    4.923600    1.186000
C      -2.660400   -0.923800    0.069900
C      -3.847800   -0.432300    0.670800
C      -2.733200   -2.143800   -0.646000
C      -5.020300   -1.185000    0.611600
C      -3.933700   -2.855000   -0.687200
C      -5.083400   -2.407400   -0.048700
H      -5.917300   -0.792200    1.082700
H      -3.968800   -3.786800   -1.244200
C       1.742300   -2.235600   -0.298200
C       2.776300   -2.522200   -1.218200
C       1.395200   -3.224700    0.649300
C       3.426900   -3.754700   -1.177700
C       2.065400   -4.447800    0.651800
C       3.082900   -4.735100   -0.253400
H       4.221600   -3.954200   -1.891300
H       1.790500   -5.197000    1.388900
C       2.177900    0.878700   -0.113700
C       2.216500    2.018000   -0.941900
C       3.072900    0.821300    0.986200
C       3.112600    3.056200   -0.659100
C       3.959700    1.865900    1.222300
C       3.993800    2.999800    0.409300
H       3.114300    3.931200   -1.304000
H       4.632500    1.805900    2.073600
C      -1.576700   -2.705500   -1.435100
H      -1.902500   -3.568000   -2.017600
H      -1.166800   -1.958100   -2.119200
H      -0.750400   -3.033600   -0.802800
C      -6.351300   -3.219400   -0.066100
H      -6.422200   -3.819100   -0.974900
H      -6.380700   -3.904300    0.786200
H      -7.231900   -2.577700   -0.006100
C      -3.962600    0.935700    1.309800
H      -3.064800    1.244900    1.838500
H      -4.145200    1.694500    0.541900
H      -4.805900    0.956900    2.002700
C       0.345300   -3.002600    1.713200
H      -0.639400   -2.770500    1.299500
H       0.245900   -3.889700    2.340600
H       0.631300   -2.161300    2.349600
C       3.218400   -1.512100   -2.251500
H       3.890100   -1.971900   -2.977400
H       2.362400   -1.097100   -2.792800
H       3.740500   -0.671400   -1.785800
C       3.769700   -6.075700   -0.250400
H       3.260600   -6.771200   -0.923700
H       4.804700   -5.988700   -0.585300
H       3.766700   -6.518100    0.747200
C       1.322700    2.223600   -2.142800
H       1.919300    2.538500   -3.003000
H       0.769000    1.323800   -2.410900
H       0.593200    3.012300   -1.935300
C       3.064300   -0.329300    1.962500
H       3.389000   -1.263700    1.498600
H       3.718200   -0.119100    2.809900
H       2.051200   -0.495000    2.342200
C       4.973300    4.111300    0.682500
H       5.014700    4.345700    1.748400
H       5.980900    3.822500    0.370600
H       4.701900    5.018400    0.140900
C      -1.654500    6.157000   -0.787100
H      -1.538300    6.379400   -1.849800
H      -2.648600    6.499400   -0.486600
H      -0.917200    6.737800   -0.231300
C       0.253000    2.481600    1.997600
H       0.352000    1.405700    2.128200
H       1.258200    2.891600    1.861900
H      -0.163600    2.910500    2.914700
C      -2.643900    1.438000   -2.118700
H      -2.976000    1.989500   -2.999200
H      -1.940600    0.664700   -2.442000
H      -3.509800    0.923200   -1.693600
H      -0.678900   -0.641600    3.302500
N      -1.524700   -0.187500    2.973200
H      -2.271800   -0.877000    2.988900
H      -1.759100    0.543400    3.638700

86
anti-10 M06-2X/6-311+G(d,p)
Si     -0.637900   -0.618400    0.165000
Si      1.046100    0.436400   -1.063700
C       0.705000    2.111000   -0.091500
C      -0.203400    3.029100   -0.685400
C       1.284500    2.497600    1.144700
C      -0.555500    4.209600   -0.029300
C       0.912000    3.695400    1.767200
C      -0.022800    4.557700    1.207800
H      -1.263600    4.882600   -0.506000
H       1.371600    3.959800    2.716200
C       2.876700   -0.033200   -0.591400
C       3.829400    0.784600   -1.264200
C       3.397100   -1.057200    0.228700
C       5.196200    0.565300   -1.113700
C       4.777100   -1.259800    0.341100
C       5.698300   -0.463800   -0.321700
H       5.892300    1.215900   -1.636600
H       5.137400   -2.060300    0.983200
C      -0.956800   -2.506200    0.273300
C      -1.900200   -3.041200    1.177900
C      -0.242100   -3.415500   -0.551800
C      -2.075700   -4.424700    1.280200
C      -0.451600   -4.785400   -0.418800
C      -1.352900   -5.315300    0.501700
H      -2.811700   -4.809000    1.981300
H       0.101100   -5.463500   -1.062600
C      -2.305000    0.244700   -0.208800
C      -2.896300    1.289700    0.535700
C      -2.949000   -0.153600   -1.407500
C      -4.084300    1.877700    0.097900
C      -4.140100    0.453600   -1.802200
C      -4.730200    1.470900   -1.062400
H      -4.510600    2.688900    0.680900
H      -4.606300    0.134900   -2.729900
N      -0.358300   -0.357200    2.105000
H       0.028600    0.578200    2.250800
H      -1.168500   -0.473200    2.711300
H       0.351800   -1.035600    2.384400
C      -1.530300   -6.804400    0.636300
H      -1.589800   -7.281500   -0.343900
H      -0.681600   -7.245800    1.165800
H      -2.436500   -7.046500    1.192800
C       0.725500   -2.971000   -1.624500
H       1.101900   -3.837200   -2.169500
H       0.251600   -2.300300   -2.343000
H       1.588600   -2.434500   -1.225800
C      -2.789800   -2.203600    2.077600
H      -2.372700   -2.127900    3.089700
H      -2.978700   -1.205100    1.683000
H      -3.760500   -2.688800    2.189000
C      -2.358200   -1.181900   -2.343800
H      -1.347300   -0.885900   -2.641000
H      -2.305600   -2.172100   -1.886100
H      -2.961700   -1.259900   -3.248400
C      -2.318500    1.844100    1.818600
H      -2.478500    1.163400    2.663300
H      -1.258000    2.077800    1.723000
H      -2.817800    2.777900    2.078700
C      -6.025800    2.101500   -1.499200
H      -6.877600    1.522500   -1.131200
H      -6.120800    3.116700   -1.111300
H      -6.097300    2.139400   -2.587400
C       2.344500    1.682500    1.854800
H       2.131000    0.612800    1.842200
H       3.315700    1.782200    1.362100
H       2.452800    2.014700    2.889800
C      -0.808300    2.797200   -2.052000
H      -0.038000    2.515300   -2.773300
H      -1.541900    1.988500   -2.041900
H      -1.309200    3.702500   -2.400400
C      -0.455300    5.816000    1.914500
H       0.280500    6.124700    2.658800
H      -0.593100    6.636400    1.207400
H      -1.408300    5.663900    2.430500
C       3.410600    1.942100   -2.143600
H       2.734300    1.610500   -2.936700
H       2.878700    2.708400   -1.571800
H       4.284000    2.407000   -2.603300
C       2.557700   -1.942000    1.125400
H       1.518500   -2.004900    0.819800
H       2.945900   -2.963400    1.141100
H       2.601900   -1.573100    2.159800
C       7.180600   -0.709100   -0.211800
H       7.553100   -1.238800   -1.093300
H       7.730300    0.231500   -0.137200
H       7.416500   -1.314400    0.665100

90
11 M06-2X/6-311+G(d,p)
Si     -0.665500    0.592600   -0.328800
Si      1.047700   -0.432400    0.892800
C       0.725500   -2.134700   -0.024300
C      -0.167400   -3.047500    0.599800
C       1.305200   -2.545500   -1.251800
C      -0.505500   -4.250200   -0.021600
C       0.947600   -3.765500   -1.838900
C       0.027800   -4.624800   -1.251100
H      -1.202600   -4.919600    0.475800
H       1.406600   -4.049700   -2.782400
C       2.869400    0.055300    0.413800
C       3.835900   -0.730800    1.103500
C       3.370300    1.073800   -0.425400
C       5.198800   -0.488900    0.948900
C       4.746000    1.299700   -0.541300
C       5.681700    0.533600    0.137100
H       5.906800   -1.115900    1.484500
H       5.091900    2.094600   -1.197800
C      -1.006500    2.470200   -0.475100
C      -1.973400    2.965400   -1.378600
C      -0.308100    3.408900    0.330100
C      -2.192700    4.340900   -1.494700
C      -0.559700    4.770700    0.179600
C      -1.488800    5.261900   -0.733500
H      -2.946000    4.694700   -2.193300
H      -0.017900    5.473100    0.806400
C      -2.313100   -0.290100    0.073100
C      -2.875200   -1.382000   -0.625800
C      -2.967700    0.144900    1.253000
C      -4.033700   -1.997300   -0.149300
C      -4.128000   -0.494300    1.688200
C      -4.677000   -1.573100    1.006500
H      -4.440600   -2.841000   -0.699100
H      -4.605600   -0.144100    2.598700
N      -0.381300    0.284300   -2.257600
H       0.021300   -0.647500   -2.381300
H      -1.196000    0.370400   -2.862700
H       0.315100    0.968400   -2.557000
C      -1.713000    6.743100   -0.883700
H      -1.760400    7.232500    0.091000
H      -0.891800    7.200700   -1.442100
H      -2.640200    6.950900   -1.419200
C       0.676500    3.014900    1.407000
H       1.180400    3.903100    1.790600
H       0.178900    2.531700    2.252700
H       1.448600    2.328700    1.057900
C      -2.841900    2.091000   -2.264300
H      -2.417100    1.999900   -3.271900
H      -3.015300    1.098300   -1.848200
H      -3.820600    2.555200   -2.392700
C      -2.440500    1.271700    2.109500
H      -1.383300    1.135000    2.349900
H      -2.555200    2.240600    1.617700
H      -2.975300    1.308800    3.058900
C      -2.303900   -1.949000   -1.905900
H      -2.492200   -1.287300   -2.760000
H      -1.237000   -2.156200   -1.823700
H      -2.785400   -2.898600   -2.141200
C      -5.901600   -2.279700    1.524600
H      -6.435700   -2.786800    0.719700
H      -5.623200   -3.033100    2.266800
H      -6.585800   -1.578900    2.005800
C       2.350100   -1.733700   -1.987700
H       2.122600   -0.666800   -2.000700
H       3.325100   -1.808000   -1.497800
H       2.457900   -2.089900   -3.014700
C      -0.767900   -2.784000    1.962700
H       0.011300   -2.517100    2.681100
H      -1.478500   -1.955200    1.944200
H      -1.292300   -3.671800    2.321400
C      -0.389600   -5.908400   -1.920300
H      -1.346900   -5.784200   -2.435800
H       0.347300   -6.227200   -2.659100
H      -0.512500   -6.710600   -1.189900
C       3.439200   -1.877900    2.006800
H       2.765300   -1.541800    2.800500
H       2.912100   -2.661200    1.454100
H       4.322400   -2.323200    2.467100
C       2.512000    1.925400   -1.335600
H       1.480900    2.007600   -1.007400
H       2.904900    2.942500   -1.402200
H       2.529300    1.515100   -2.355500
C       7.158600    0.807000    0.023600
H       7.731300   -0.122600    0.013800
H       7.388600    1.361000   -0.888100
H       7.509800    1.401300    0.872100
N       0.326600    0.898400    4.320600
H      -0.168900    0.271000    4.945200
H       0.564400    0.366000    3.480800
H       1.199900    1.142100    4.775900

90
TS(11|protonated-anti-5) M06-2X/6-311+G(d,p)
Si     -0.380100    0.980300   -0.294300
Si      0.606900   -0.970700    0.596600
C      -0.515200   -2.243600   -0.303200
C      -1.723400   -2.639900    0.326500
C      -0.241700   -2.759000   -1.590000
C      -2.627700   -3.450100   -0.362900
C      -1.177200   -3.559800   -2.250100
C      -2.388400   -3.901500   -1.657200
H      -3.552000   -3.736800    0.130900
H      -0.944200   -3.939200   -3.241200
C       2.452300   -1.370000    0.436100
C       2.893700   -2.355700    1.357000
C       3.386900   -0.840200   -0.470300
C       4.211700   -2.799800    1.315100
C       4.703300   -1.309800   -0.476500
C       5.133100   -2.295300    0.400400
H       4.532800   -3.553500    2.028500
H       5.409700   -0.882000   -1.183200
C       0.380100    2.697500   -0.481000
C      -0.207800    3.644600   -1.347700
C       1.538200    3.061500    0.251900
C       0.385100    4.896400   -1.514700
C       2.092000    4.325100    0.049900
C       1.543900    5.249800   -0.834700
H      -0.085400    5.618100   -2.176700
H       2.974100    4.600500    0.620400
C      -2.182500    0.950300    0.262500
C      -3.267500    0.307500   -0.379100
C      -2.382000    1.496500    1.556600
C      -4.489800    0.196500    0.278800
C      -3.630600    1.362300    2.170500
C      -4.688400    0.704200    1.560800
H      -5.312300   -0.304900   -0.222600
H      -3.764400    1.778700    3.164000
N      -0.383600    0.530900   -2.191100
H      -0.592800   -0.461500   -2.334100
H      -1.045500    1.080100   -2.736200
H       0.551000    0.718700   -2.558000
C       2.188400    6.595700   -1.035300
H       2.508900    7.020600   -0.082500
H       3.074300    6.505000   -1.669800
H       1.502900    7.296600   -1.513200
C       2.185800    2.159200    1.270500
H       2.858400    2.742100    1.901900
H       1.490000    1.644700    1.954300
H       2.795200    1.385200    0.796900
C      -1.495700    3.403800   -2.113300
H      -1.298800    3.090700   -3.146700
H      -2.151100    2.678300   -1.627200
H      -2.059800    4.334500   -2.186900
C      -1.284800    2.177200    2.328000
H      -0.466500    1.485400    2.647800
H      -0.845400    3.003000    1.763100
H      -1.682100    2.592000    3.255300
C      -3.204200   -0.279000   -1.773200
H      -3.028600    0.491500   -2.532500
H      -2.452400   -1.067300   -1.859500
H      -4.159100   -0.741500   -2.023700
C      -6.004700    0.519900    2.267700
H      -6.838600    0.544000    1.564000
H      -6.028800   -0.446700    2.778900
H      -6.160900    1.296000    3.018000
C       1.082700   -2.518700   -2.278600
H       1.398600   -1.475700   -2.230600
H       1.879900   -3.084500   -1.789100
H       1.038500   -2.818600   -3.327100
C      -2.082300   -2.247900    1.742600
H      -1.298600   -2.543500    2.444200
H      -2.215200   -1.170300    1.852400
H      -3.012600   -2.734600    2.038200
C      -3.413200   -4.726700   -2.389900
H      -4.187000   -4.084700   -2.821200
H      -2.957800   -5.293200   -3.203400
H      -3.906800   -5.428300   -1.715300
C       1.979900   -2.901100    2.425600
H       1.667800   -2.072700    3.081200
H       1.085200   -3.364300    1.994600
H       2.494400   -3.659700    3.016400
C       3.080600    0.251400   -1.473700
H       2.154000    0.776300   -1.247200
H       3.867200    1.009600   -1.459000
H       3.038000   -0.145400   -2.494300
C       6.556700   -2.787300    0.395700
H       6.592200   -3.877900    0.348800
H       7.111100   -2.389100   -0.455100
H       7.072300   -2.481200    1.309600
H       0.211800   -0.870600    2.000300
N       1.035700    0.327400    3.552700
H       0.425700    0.018000    4.316300
H       1.849700    0.690900    4.055800

86
anti-5 M06-2X/6-311+G(d,p)
Si      0.993000    0.332100    0.552900
N       0.660800    0.260400    2.259900
H       0.174700   -0.512600    2.689100
C       2.089200    1.882500    0.420200
C       3.355400    1.823200    1.055900
C       4.176400    2.949000    1.081900
H       5.140900    2.884300    1.578000
C       3.803100    4.148100    0.481700
C       2.587500    4.183700   -0.187200
H       2.289500    5.096400   -0.696100
C       1.736600    3.076500   -0.239700
C       3.929300    0.548900    1.643400
H       4.304300   -0.096000    0.842900
H       3.203100   -0.040700    2.202600
H       4.762100    0.782000    2.308100
C       4.687200    5.364300    0.565500
H       4.489000    6.053900   -0.256400
H       5.742400    5.086900    0.536600
H       4.511900    5.901800    1.501700
C       0.514400    3.218100   -1.115400
H       0.144100    4.245100   -1.102700
H      -0.308400    2.571600   -0.826300
H       0.772000    2.979500   -2.152700
C       1.928700   -1.148400   -0.215200
C       2.006500   -2.424900    0.388000
C       2.614000   -3.481000   -0.291500
H       2.655900   -4.455800    0.186500
C       3.162000   -3.328600   -1.561200
C       3.093300   -2.071200   -2.148000
H       3.511600   -1.925100   -3.140000
C       2.485100   -0.991100   -1.505500
C       1.451300   -2.725000    1.762100
H       1.604300   -3.777400    2.005300
H       0.376500   -2.532800    1.810300
H       1.941100   -2.123300    2.530700
C       3.772400   -4.497900   -2.288200
H       4.261500   -5.182400   -1.593000
H       4.509100   -4.166000   -3.021400
H       3.002100   -5.062100   -2.822000
C       2.449900    0.322300   -2.255300
H       3.171900    1.035300   -1.848600
H       1.465600    0.793500   -2.206100
H       2.684600    0.160300   -3.308300
Si     -1.091400    0.038800   -0.537800
H      -0.745700   -0.125900   -1.972000
C      -2.564500    1.247100   -0.510000
C      -3.623300    0.948500   -1.406900
C      -4.748700    1.764200   -1.455100
H      -5.551800    1.514800   -2.143100
C      -4.876900    2.889800   -0.642300
C      -3.844600    3.171000    0.238800
H      -3.926500    4.033300    0.895600
C      -2.698800    2.372100    0.323100
C      -3.583500   -0.251400   -2.326600
H      -4.533600   -0.360200   -2.850300
H      -3.395000   -1.176000   -1.774000
H      -2.794600   -0.150100   -3.076500
C      -6.097600    3.767200   -0.733700
H      -6.146500    4.464700    0.103500
H      -7.010900    3.168500   -0.736100
H      -6.084600    4.350700   -1.658200
C      -1.680100    2.792000    1.358700
H      -2.161200    2.873400    2.337600
H      -1.269300    3.776200    1.115800
H      -0.848000    2.100600    1.468500
C      -1.599000   -1.658500    0.161500
C      -1.265600   -2.860300   -0.504100
C      -1.496900   -4.085100    0.123000
H      -1.223700   -4.999600   -0.396100
C      -2.062600   -4.170500    1.391400
C      -2.434700   -2.986600    2.020100
H      -2.906600   -3.030800    2.997800
C      -2.217400   -1.740900    1.429200
C      -0.677100   -2.882800   -1.895600
H      -0.563800   -3.911600   -2.240200
H       0.304500   -2.406900   -1.929700
H      -1.323500   -2.355600   -2.602700
C      -2.246700   -5.502600    2.069700
H      -2.441500   -6.292100    1.341900
H      -3.075800   -5.474000    2.778500
H      -1.344600   -5.777900    2.623900
C      -2.692400   -0.513800    2.174900
H      -3.579800   -0.090100    1.697000
H      -1.935200    0.272300    2.203800
H      -2.948400   -0.769700    3.204500
H       1.254600    0.745300    2.916400

86
TS(anti-10|syn-10) M06-2X/6-311+G(d,p)
Si      0.421800   -0.959200    0.449200
Si     -0.080700    1.185700    0.302500
C      -1.076100   -2.075500    0.109800
C      -1.040600   -2.946000   -1.010800
C      -2.271200   -1.999800    0.853500
C      -2.138000   -3.746800   -1.305700
C      -3.355500   -2.817400    0.515600
C      -3.306600   -3.708200   -0.545500
H      -2.092600   -4.402300   -2.171100
H      -4.270600   -2.732300    1.095500
C       2.111500   -1.810200    0.164000
C       2.398400   -3.070900    0.744100
C       3.096200   -1.236900   -0.679300
C       3.643300   -3.670600    0.548700
C       4.327500   -1.872600   -0.843600
C       4.633800   -3.077600   -0.223100
H       3.833400   -4.640400    1.000800
H       5.066700   -1.412300   -1.492700
C       1.138200    2.583500   -0.005600
C       0.900100    3.548300   -1.012300
C       2.291100    2.738200    0.802100
C       1.778700    4.621000   -1.171400
C       3.149400    3.816900    0.603000
C       2.909500    4.776200   -0.377600
H       1.577000    5.351000   -1.950800
H       4.028600    3.915000    1.234200
C      -1.920600    1.556200    0.029500
C      -2.745700    0.937200   -0.931400
C      -2.529800    2.472100    0.932200
C      -4.128600    1.166600   -0.916800
C      -3.901900    2.688600    0.898200
C      -4.728800    2.023800   -0.009300
H      -4.744700    0.662900   -1.657600
H      -4.344300    3.390700    1.600200
C       2.892200    0.040000   -1.459500
H       3.635300    0.108600   -2.255200
H       1.897200    0.098300   -1.902800
H       3.002600    0.926400   -0.831600
C       5.985700   -3.718300   -0.390500
H       5.934000   -4.797100   -0.236700
H       6.389800   -3.529700   -1.386400
H       6.694300   -3.311200    0.336300
C       1.407700   -3.889200    1.553900
H       0.368800   -3.668800    1.312400
H       1.567400   -4.949600    1.352500
H       1.556000   -3.756700    2.631600
C       2.636100    1.748800    1.888800
H       2.828300    0.749500    1.481600
H       3.530800    2.063300    2.429000
H       1.806300    1.658800    2.597600
C      -0.278200    3.452300   -1.950600
H      -0.147800    4.129700   -2.796000
H      -0.391800    2.433300   -2.331200
H      -1.217100    3.706100   -1.450700
C       3.866100    5.919800   -0.594700
H       4.676600    5.626000   -1.268200
H       3.359900    6.777900   -1.040000
H       4.318600    6.238900    0.346200
C      -2.244300    0.053300   -2.048700
H      -2.590500    0.450300   -3.007800
H      -1.156400   -0.005500   -2.067100
H      -2.639100   -0.961500   -1.948900
C      -1.716200    3.240500    1.946400
H      -0.937500    3.838600    1.464400
H      -2.354500    3.909900    2.525100
H      -1.203800    2.559500    2.633200
C      -6.216000    2.265700   -0.011300
H      -6.646400    2.069200    0.973800
H      -6.441000    3.305200   -0.264500
H      -6.718600    1.624800   -0.736800
C      -4.474000   -4.597900   -0.882000
H      -4.643600   -4.631800   -1.960000
H      -4.287100   -5.621700   -0.546100
H      -5.388200   -4.248600   -0.400500
C      -2.509600   -1.050600    2.010200
H      -1.753200   -0.273100    2.095700
H      -3.458400   -0.528400    1.860000
H      -2.581600   -1.597800    2.957900
C       0.138600   -3.007000   -1.955300
H      -0.153900   -3.496100   -2.885200
H       0.505100   -2.006100   -2.202000
H       0.979700   -3.560400   -1.530600
H       0.271200   -0.366100    2.897200
N       0.541700   -1.274300    2.517500
H       1.501600   -1.473300    2.798400
H      -0.068200   -1.996500    2.900300

90
RC-D M06-2X/6-311+G(d,p)
Si      0.161100    1.062200    0.039600
Si     -0.547000   -0.911300   -0.483800
C       0.755800   -2.266300   -0.293400
C       1.954300   -2.253200   -1.032800
C       0.586000   -3.266600    0.702300
C       2.976700   -3.154900   -0.710400
C       1.626100   -4.143500    0.986200
C       2.843900   -4.089800    0.303100
H       3.901900   -3.113900   -1.279000
H       1.488000   -4.893500    1.760600
C      -2.318600   -1.541600   -0.490500
C      -2.672300   -2.474600   -1.488500
C      -3.288900   -1.157900    0.459800
C      -3.961900   -3.003400   -1.516800
C      -4.567400   -1.709800    0.396200
C      -4.925100   -2.632400   -0.583600
H      -4.220400   -3.722100   -2.289300
H      -5.305300   -1.413300    1.136100
C      -0.808400    2.673800    0.030100
C      -0.309200    3.754800    0.799100
C      -1.988600    2.865500   -0.725400
C      -1.005400    4.961900    0.821000
C      -2.646700    4.094700   -0.674800
C      -2.180200    5.151200    0.099500
H      -0.612500    5.780800    1.416900
H      -3.548100    4.230300   -1.265400
C       2.012100    1.269700   -0.256500
C       2.972300    0.690600    0.594300
C       2.449100    1.984700   -1.395700
C       4.329400    0.814400    0.287200
C       3.811600    2.095500   -1.659800
C       4.769300    1.512200   -0.831500
H       5.060300    0.355200    0.946900
H       4.136000    2.642200   -2.541000
C      -2.931700    6.454300    0.169800
H      -3.498700    6.632400   -0.745300
H      -3.640100    6.444300    1.003200
H      -2.251500    7.293600    0.324000
C      -2.565500    1.801900   -1.625700
H      -3.345700    2.224900   -2.259800
H      -1.796800    1.361800   -2.266300
H      -3.012200    0.979800   -1.061400
C       0.984700    3.673200    1.575800
H       1.054600    4.510000    2.272600
H       1.050300    2.751900    2.158500
H       1.845800    3.719300    0.903000
C       1.475100    2.621500   -2.357700
H       0.720500    1.899900   -2.686900
H       0.939200    3.453400   -1.892200
H       1.996000    2.999000   -3.238300
C       2.595000   -0.086600    1.831800
H       3.424400   -0.094100    2.542200
H       1.717100    0.337500    2.326800
H       2.372800   -1.126200    1.565700
C       6.238200    1.664200   -1.128600
H       6.603100    2.633000   -0.775800
H       6.823400    0.887500   -0.634200
H       6.430300    1.611100   -2.201900
C      -0.711200   -3.438800    1.461200
H      -1.075000   -2.497400    1.879800
H      -1.500600   -3.817900    0.806600
H      -0.579300   -4.150900    2.278100
C       2.224900   -1.336400   -2.203500
H       1.374600   -0.699200   -2.444700
H       3.080700   -0.688300   -1.996100
H       2.467300   -1.938200   -3.084100
C       3.958700   -5.038900    0.655700
H       3.633400   -6.077000    0.553000
H       4.824700   -4.887600    0.010600
H       4.276700   -4.896300    1.691600
C      -1.677100   -2.937500   -2.526900
H      -1.162800   -2.090400   -2.991600
H      -0.907200   -3.574800   -2.081700
H      -2.175700   -3.504400   -3.313800
C      -2.985400   -0.175100    1.563600
H      -2.767200    0.822500    1.167700
H      -3.833800   -0.085800    2.243600
H      -2.109600   -0.484200    2.141200
C      -6.323600   -3.187700   -0.650300
H      -6.958600   -2.554800   -1.276800
H      -6.329500   -4.191000   -1.079500
H      -6.777100   -3.233600    0.341100
N      -0.469100    1.415000    3.553100
H      -0.449100    0.398100    3.628200
H      -0.724500    1.788000    4.461300
H      -1.207600    1.672200    2.905200
N       0.430700   -1.602300    3.871500
H       1.211000   -1.341500    4.466500
H       0.821000   -1.837200    2.962900
H       0.029700   -2.452600    4.252600

90
TS(RC-D|anti-12) M06-2X/6-311+G(d,p)
Si     -0.915900   -0.514900    0.194400
Si      1.039600    0.036000   -0.616600
C       1.377200    1.890900   -0.350500
C       0.661900    2.862400   -1.078700
C       2.291500    2.340600    0.641400
C       0.792700    4.218800   -0.750600
C       2.394200    3.696600    0.932000
C       1.634600    4.656300    0.258000
H       0.210200    4.945900   -1.310500
H       3.087400    4.020300    1.704400
C       2.617900   -1.001300   -0.507200
C       3.600400   -0.765000   -1.493000
C       2.882400   -1.969600    0.487100
C       4.799800   -1.477100   -1.470600
C       4.091400   -2.663100    0.472900
C       5.065900   -2.430800   -0.494600
H       5.542300   -1.283200   -2.239700
H       4.281200   -3.405700    1.243100
C      -1.744700   -2.212300    0.091000
C      -2.978500   -2.412800    0.761500
C      -1.194700   -3.297700   -0.631100
C      -3.577500   -3.671500    0.752400
C      -1.837400   -4.537700   -0.618600
C      -3.017600   -4.753500    0.081000
H      -4.520600   -3.804900    1.275500
H      -1.400700   -5.357300   -1.181800
C      -2.145500    0.890300   -0.143900
C      -2.187700    2.053700    0.647100
C      -3.007100    0.804600   -1.266000
C      -3.070500    3.087400    0.322000
C      -3.880800    1.851200   -1.548300
C      -3.929700    3.003800   -0.765200
H      -3.081000    3.980500    0.940900
H      -4.531300    1.774200   -2.415300
C      -3.666300   -6.111900    0.119300
H      -3.402200   -6.699700   -0.761100
H      -3.339500   -6.669300    1.001900
H      -4.753500   -6.028200    0.165400
C       0.046300   -3.179600   -1.480700
H       0.196000   -4.093400   -2.056900
H      -0.028500   -2.339500   -2.176000
H       0.949400   -3.015600   -0.890900
C      -3.758700   -1.300900    1.429300
H      -4.454300   -1.718500    2.159700
H      -3.123600   -0.573200    1.928700
H      -4.345100   -0.752900    0.684600
C      -2.999300   -0.377700   -2.206400
H      -1.978500   -0.645100   -2.495100
H      -3.444400   -1.264200   -1.746400
H      -3.562500   -0.144600   -3.111000
C      -1.287800    2.262700    1.840300
H      -1.796000    2.862400    2.599500
H      -0.988500    1.315500    2.286700
H      -0.382100    2.801500    1.538600
C      -4.899200    4.111200   -1.085900
H      -5.902200    3.859500   -0.730000
H      -4.601000    5.046800   -0.610700
H      -4.964500    4.276700   -2.163100
C       3.197400    1.394800    1.397000
H       2.652800    0.534300    1.790000
H       3.980100    0.995600    0.746400
H       3.680600    1.915100    2.226800
C      -0.254700    2.553800   -2.240600
H      -0.286100    1.491500   -2.480200
H      -1.274900    2.879500   -2.020800
H       0.086300    3.099800   -3.125200
C       1.761600    6.116000    0.607100
H       2.761900    6.486800    0.367900
H       1.037500    6.717400    0.056300
H       1.599300    6.278200    1.675400
C       3.397100    0.268800   -2.575900
H       2.431600    0.137500   -3.074400
H       3.407500    1.281800   -2.161700
H       4.183000    0.200900   -3.329100
C       1.907700   -2.271800    1.600400
H       0.977400   -2.710300    1.225100
H       2.345400   -2.975200    2.310900
H       1.631100   -1.359600    2.136600
C       6.377100   -3.172300   -0.464300
H       6.843000   -3.189500   -1.450600
H       7.076300   -2.692000    0.226200
H       6.239500   -4.202500   -0.130900
N      -0.943800   -1.038800    2.967800
H      -0.162900   -0.505000    3.356400
H      -1.698200   -1.023900    3.648300
H      -0.657400   -2.007600    2.864200
N       1.107700    1.179100    3.888000
H       0.633100    1.749400    4.581000
H       1.143100    1.725800    3.030500
H       2.065400    1.062700    4.202700

90
anti-12 M06-2X/6-311+G(d,p)
Si      0.722600    0.608700    0.303100
Si     -1.049600   -0.170500   -0.960800
C      -1.019500   -2.048900   -0.446200
C      -0.103100   -2.904200   -1.101800
C      -1.838700   -2.639700    0.557900
C       0.055100   -4.234300   -0.687100
C      -1.656700   -3.969000    0.935400
C      -0.690400   -4.783200    0.341700
H       0.789100   -4.851800   -1.200000
H      -2.296300   -4.390800    1.708000
C      -2.791800    0.545700   -0.545800
C      -3.816900    0.130600   -1.432900
C      -3.153800    1.465100    0.465800
C      -5.112400    0.633100   -1.314100
C      -4.458500    1.955700    0.548600
C      -5.455200    1.560700   -0.337000
H      -5.875300    0.288200   -2.007200
H      -4.708300    2.659000    1.338800
C       1.316300    2.442000    0.240700
C       2.455700    2.861900    0.971800
C       0.658400    3.420100   -0.551900
C       2.867900    4.197100    0.939800
C       1.107000    4.740500   -0.553200
C       2.201300    5.158200    0.195300
H       3.750100    4.484600    1.505300
H       0.586300    5.465800   -1.171400
C       2.218900   -0.505400   -0.119900
C       2.518000   -1.693100    0.579000
C       3.039800   -0.161400   -1.222400
C       3.632400   -2.457900    0.225600
C       4.145500   -0.947500   -1.539300
C       4.472500   -2.092600   -0.817700
H       3.831600   -3.376300    0.771300
H       4.757300   -0.670000   -2.393200
C       2.639400    6.598600    0.193300
H       2.564000    7.029900   -0.806500
H       2.006300    7.193600    0.857500
H       3.670400    6.698800    0.535400
C      -0.505500    3.111500   -1.461600
H      -0.820800    4.015400   -1.983700
H      -0.245500    2.357000   -2.207000
H      -1.373300    2.724700   -0.926400
C       3.339800    1.951900    1.808300
H       3.044700    1.969200    2.864100
H       3.358500    0.922200    1.453700
H       4.367200    2.316800    1.775800
C       2.746500    1.014000   -2.128100
H       1.677900    1.088100   -2.345800
H       3.062200    1.960500   -1.682500
H       3.273400    0.892000   -3.075500
C       1.653900   -2.232800    1.697300
H       1.964300   -1.858900    2.680500
H       0.603600   -1.992900    1.536300
H       1.727400   -3.321300    1.729700
C       5.687100   -2.909400   -1.171800
H       6.592400   -2.447000   -0.768400
H       5.617100   -3.918700   -0.763800
H       5.809400   -2.982600   -2.254100
C      -2.944800   -1.883800    1.258500
H      -2.598400   -0.920500    1.635300
H      -3.772200   -1.663700    0.580100
H      -3.341900   -2.473600    2.089000
C       0.751700   -2.496100   -2.283700
H       0.558200   -1.474500   -2.606000
H       1.814300   -2.584000   -2.040800
H       0.548200   -3.168800   -3.122700
C      -0.481500   -6.201200    0.806300
H      -1.434600   -6.720400    0.929100
H       0.124200   -6.763000    0.093800
H       0.030900   -6.224700    1.773000
C      -3.558700   -0.901700   -2.505600
H      -2.724600   -0.603500   -3.147800
H      -3.287600   -1.868300   -2.068600
H      -4.444900   -1.045200   -3.125600
C      -2.197700    1.905400    1.552200
H      -1.337500    2.459700    1.166600
H      -2.707700    2.551300    2.269500
H      -1.817900    1.031900    2.093100
C      -6.847800    2.129300   -0.252500
H      -6.949600    3.005200   -0.899800
H      -7.592400    1.396700   -0.569600
H      -7.085700    2.441300    0.766200
N       0.751800    0.538000    2.288700
H       0.103400   -0.162100    2.702400
H       1.680900    0.349100    2.661000
H       0.474600    1.460800    2.624200
N      -0.931100   -1.486400    3.670500
H      -0.483800   -1.859000    4.502600
H      -1.027200   -2.257400    3.010900
H      -1.873700   -1.215000    3.933800

90
TS(anti-12|syn-12) M06-2X/6-311+G(d,p)
Si      0.945100   -0.516100    0.425700
Si     -0.837900    0.774000    0.116300
C       0.616300   -2.354800    0.065300
C       1.204700   -2.952600   -1.075500
C      -0.260000   -3.136100    0.846700
C       0.973000   -4.297400   -1.353000
C      -0.471400   -4.480100    0.530000
C       0.150800   -5.087100   -0.553200
H       1.427700   -4.736000   -2.237000
H      -1.160500   -5.059600    1.138200
C       2.780900   -0.047500    0.080400
C       3.835500   -0.808000    0.650200
C       3.144500    1.014000   -0.787300
C       5.166800   -0.455400    0.423100
C       4.490600    1.329300   -0.983100
C       5.519800    0.626500   -0.371900
H       5.950800   -1.061600    0.869100
H       4.737400    2.149200   -1.651400
C      -0.727500    2.636000   -0.125500
C      -1.441000    3.273200   -1.167800
C       0.035900    3.452400    0.744900
C      -1.406800    4.664200   -1.290800
C       0.052400    4.835000    0.583000
C      -0.673900    5.466700   -0.424700
H      -1.959900    5.131100   -2.101500
H       0.650200    5.438900    1.260900
C      -2.533000   -0.009000   -0.198700
C      -2.775100   -1.112500   -1.048400
C      -3.650800    0.531300    0.502700
C      -4.043900   -1.703700   -1.087900
C      -4.897600   -0.080000    0.421000
C      -5.112800   -1.222700   -0.348800
H      -4.195600   -2.558200   -1.743100
H      -5.730800    0.351400    0.969700
C       2.157800    1.850800   -1.566300
H       2.657900    2.301000   -2.425100
H       1.305000    1.271400   -1.919300
H       1.752500    2.665000   -0.961400
C       6.959900    1.016300   -0.572100
H       7.623300    0.160000   -0.440900
H       7.120800    1.429200   -1.569300
H       7.253900    1.779900    0.153500
C       3.652300   -2.064700    1.485400
H       2.736100   -2.606800    1.254900
H       4.481900   -2.746300    1.292800
H       3.680400   -1.843900    2.558200
C       0.884200    2.859100    1.843900
H       1.724300    2.287700    1.429900
H       1.301800    3.642600    2.479000
H       0.295400    2.172500    2.460900
C      -2.234300    2.493000   -2.187200
H      -2.478600    3.123400   -3.043800
H      -1.670100    1.623400   -2.536700
H      -3.170200    2.107800   -1.770900
C      -0.672000    6.967500   -0.557600
H      -0.946300    7.273300   -1.568600
H      -1.389700    7.420200    0.132800
H       0.311600    7.383000   -0.329100
C      -1.758500   -1.684800   -2.007600
H      -2.211200   -1.777700   -2.998900
H      -0.875600   -1.049500   -2.084600
H      -1.433800   -2.682200   -1.700200
C      -3.565700    1.814500    1.295800
H      -3.502500    2.680700    0.629200
H      -4.448000    1.936400    1.926100
H      -2.671100    1.862800    1.921500
C      -6.461700   -1.892700   -0.379300
H      -6.547000   -2.566800   -1.233000
H      -6.625500   -2.480700    0.528500
H      -7.266100   -1.156600   -0.442500
C      -0.064000   -6.544600   -0.864900
H      -0.994100   -6.909100   -0.426700
H      -0.100000   -6.715100   -1.942300
H       0.754500   -7.148200   -0.462300
C      -1.043500   -2.580900    2.016700
H      -1.296800   -1.531300    1.867400
H      -1.980600   -3.128800    2.126900
H      -0.497700   -2.680400    2.962400
C       2.045300   -2.176700   -2.064600
H       2.090500   -2.713000   -3.013400
H       1.626100   -1.185300   -2.257100
H       3.067900   -2.030000   -1.708000
H       0.415300   -0.349700    2.954400
N       1.254100   -0.640400    2.414200
H       2.015000   -0.005700    2.657600
H       1.523600   -1.570400    2.731900
N      -1.184000    0.176600    3.884900
H      -1.792200   -0.519300    4.305900
H      -1.579700    0.418500    2.974100
H      -1.235000    1.009500    4.463300

90
syn-12 M06-2X/6-311+G(d,p)
Si     -0.046200    1.069800    0.405400
Si      0.305500   -1.244400    0.893800
C       1.380000    2.267500   -0.011600
C       1.367900    3.041900   -1.195500
C       2.513500    2.348700    0.823800
C       2.421600    3.910700   -1.467700
C       3.548000    3.236300    0.518200
C       3.514700    4.039700   -0.613700
H       2.398300    4.492400   -2.385000
H       4.414400    3.277400    1.172500
C      -1.743100    1.756800   -0.186800
C      -2.312300    2.929400    0.371700
C      -2.552900    1.001400   -1.063400
C      -3.667600    3.204700    0.202300
C      -3.911700    1.297800   -1.193900
C      -4.501200    2.368400   -0.536200
H      -4.078800    4.109800    0.642500
H      -4.516700    0.674300   -1.846700
C      -1.304900   -2.102800    0.257200
C      -1.377100   -3.031400   -0.814500
C      -2.510500   -1.833700    0.950700
C      -2.585400   -3.653000   -1.130800
C      -3.706800   -2.454800    0.584900
C      -3.767300   -3.379400   -0.448700
H      -2.609400   -4.357100   -1.958600
H      -4.614300   -2.209100    1.130600
C       1.867600   -2.012800    0.059100
C       2.679800   -1.504900   -0.976200
C       2.288300   -3.228200    0.668100
C       3.874100   -2.148000   -1.323500
C       3.475400   -3.846000    0.287000
C       4.301800   -3.308500   -0.697400
H       4.474100   -1.732700   -2.129400
H       3.760100   -4.779800    0.764700
C      -2.015500   -0.056900   -1.995000
H      -2.658000   -0.939700   -2.001000
H      -1.995600    0.356300   -3.009500
H      -1.007100   -0.378700   -1.742000
C      -5.978700    2.636600   -0.641800
H      -6.381000    2.262500   -1.584300
H      -6.516000    2.137500    0.169700
H      -6.192900    3.704500   -0.573400
C      -1.501300    4.001800    1.079900
H      -0.436200    3.936900    0.851300
H      -1.840500    4.982400    0.741300
H      -1.639900    3.989400    2.166400
C      -2.598000   -0.839800    2.088200
H      -2.775900    0.169600    1.697300
H      -3.436200   -1.082100    2.744400
H      -1.680000   -0.834500    2.682500
C      -0.205500   -3.343900   -1.716000
H      -0.544800   -3.911200   -2.584200
H       0.276000   -2.429300   -2.069300
H       0.569100   -3.926600   -1.212600
C      -5.053200   -4.079400   -0.804300
H      -5.125300   -5.042300   -0.290200
H      -5.920400   -3.483400   -0.514400
H      -5.112700   -4.274300   -1.876900
C       2.314300   -0.305800   -1.817700
H       2.763500    0.613100   -1.434000
H       2.671500   -0.444400   -2.840800
H       1.233300   -0.156900   -1.854400
C       1.441400   -3.933600    1.704100
H       0.430200   -4.126600    1.332200
H       1.889800   -4.890500    1.976000
H       1.330800   -3.330000    2.609300
C       5.603200   -3.971600   -1.066200
H       5.502100   -5.058900   -1.077500
H       5.944800   -3.648900   -2.051200
H       6.385500   -3.721500   -0.343600
C       4.625900    5.007700   -0.922400
H       5.537300    4.748100   -0.382200
H       4.850300    5.020500   -1.990600
H       4.342400    6.023500   -0.632800
C       2.702200    1.472900    2.045300
H       2.218200    0.498600    1.940900
H       3.765400    1.288600    2.205900
H       2.319300    1.948200    2.955300
C       0.266200    2.939800   -2.226000
H       0.593400    3.385300   -3.166400
H      -0.006500    1.900600   -2.426200
H      -0.642900    3.452600   -1.902900
H       0.142600    0.980600    2.962800
N      -0.292300    1.625800    2.266300
H      -1.291800    1.642700    2.471800
H       0.068800    2.562000    2.441500
N       0.783100   -0.191900    4.305700
H       0.199500   -0.548500    5.056100
H       1.727900   -0.115100    4.669500
H       0.791300   -0.892700    3.554700

90
TS(syn-12|syn-5) M06-2X/6-311+G(d,p)
Si     -0.112400    1.045600    0.600100
Si      0.142300   -1.336500    0.876100
C       1.422200    2.047900    0.043300
C       1.424400    2.864500   -1.113000
C       2.629300    1.933100    0.766700
C       2.574000    3.568400   -1.468500
C       3.762300    2.648500    0.374100
C       3.752700    3.486200   -0.732900
H       2.554400    4.184500   -2.363200
H       4.681300    2.529600    0.941200
C      -1.763800    1.812500   -0.035400
C      -2.251100    3.022700    0.522100
C      -2.619900    1.125800   -0.924000
C      -3.579000    3.401500    0.338100
C      -3.952100    1.523600   -1.066700
C      -4.466200    2.633700   -0.412200
H      -3.924000    4.335200    0.775600
H      -4.594000    0.951500   -1.731500
C      -1.441600   -2.180300    0.190800
C      -1.486700   -3.082500   -0.900100
C      -2.663300   -1.903600    0.851500
C      -2.697200   -3.651900   -1.294800
C      -3.858500   -2.477900    0.414800
C      -3.900200   -3.358800   -0.658600
H      -2.703600   -4.333900   -2.141100
H      -4.781500   -2.229200    0.932300
C       1.787000   -1.929600    0.040200
C       2.490600   -1.336100   -1.026800
C       2.435200   -3.001100    0.716200
C       3.811100   -1.713100   -1.307400
C       3.735000   -3.372100    0.389600
C       4.460600   -2.712300   -0.602500
H       4.328700   -1.220100   -2.127000
H       4.197100   -4.201300    0.919400
C      -2.157400    0.038400   -1.863300
H      -2.852700   -0.804200   -1.872000
H      -2.116600    0.453500   -2.876500
H      -1.172200   -0.347200   -1.618100
C      -5.917100    3.017100   -0.534400
H      -6.348300    2.638500   -1.462200
H      -6.494700    2.599800    0.295300
H      -6.042500    4.101200   -0.511900
C      -1.364700    4.029100    1.235200
H      -0.311400    3.906800    0.977000
H      -1.658700    5.035900    0.931800
H      -1.467000    3.987500    2.323900
C      -2.752400   -0.961700    2.031400
H      -2.711900    0.083200    1.706500
H      -3.697300   -1.099300    2.560200
H      -1.931500   -1.134600    2.732400
C      -0.266100   -3.426600   -1.720300
H      -0.541700   -4.075900   -2.552900
H       0.199700   -2.526100   -2.127800
H       0.500100   -3.933900   -1.130700
C      -5.190400   -4.000900   -1.098400
H      -5.312600   -4.984100   -0.634500
H      -6.050800   -3.391700   -0.815800
H      -5.210900   -4.143300   -2.180700
C       1.882300   -0.364900   -2.011000
H       2.465400    0.556700   -2.076400
H       1.870900   -0.823400   -3.005500
H       0.858300   -0.103300   -1.756900
C       1.729800   -3.815300    1.780500
H       0.713900   -4.082700    1.477900
H       2.280700   -4.737300    1.976300
H       1.640400   -3.262200    2.719500
C       5.887200   -3.094100   -0.900000
H       6.001300   -4.179200   -0.951400
H       6.219100   -2.669800   -1.848800
H       6.558700   -2.730500   -0.116900
C       4.972500    4.275500   -1.128700
H       5.885200    3.796800   -0.770600
H       5.040000    4.379200   -2.213000
H       4.934400    5.281900   -0.702100
C       2.782200    1.032200    1.973900
H       2.219600    0.103400    1.863400
H       3.830300    0.759200    2.104600
H       2.454400    1.535100    2.890600
C       0.238900    2.981100   -2.044600
H       0.545500    3.458100   -2.976400
H      -0.179600    2.002600   -2.290700
H      -0.569400    3.573000   -1.609600
N      -0.216100    1.547500    2.400900
H      -1.196200    1.699900    2.637900
H       0.246600    2.440500    2.556200
H       0.241100    0.580000    3.330300
N       0.558100   -0.413900    3.918600
H      -0.082800   -0.695100    4.655600
H       1.512000   -0.412700    4.269600
H       0.463400   -1.070600    3.035500

90
syn-5+NH3 M06-2X/6-311+G(d,p)
Si     -0.168800    1.169000    0.698400
Si      0.063400   -1.217000    0.615400
C       1.349600    2.081900    0.003200
C       1.275200    2.979700   -1.092800
C       2.628500    1.777800    0.522100
C       2.436300    3.547600   -1.609800
C       3.769500    2.361700   -0.038000
C       3.698100    3.252800   -1.096900
H       2.357300    4.229100   -2.452000
H       4.741500    2.094400    0.367900
C      -1.879700    1.825000    0.134100
C      -2.451000    2.909900    0.845100
C      -2.694900    1.174000   -0.814600
C      -3.805100    3.204700    0.711900
C      -4.055500    1.480300   -0.904100
C      -4.640600    2.467400   -0.124300
H      -4.217000    4.044000    1.266600
H      -4.662900    0.940600   -1.626000
C      -1.451500   -2.186200    0.005300
C      -1.456000   -3.010000   -1.140200
C      -2.660500   -2.023500    0.718800
C      -2.638200   -3.623900   -1.551200
C      -3.825500   -2.646800    0.269200
C      -3.836900   -3.449900   -0.865300
H      -2.624500   -4.249600   -2.439300
H      -4.748500   -2.498400    0.822500
C       1.781200   -1.778400    0.019100
C       2.488400   -1.191200   -1.044900
C       2.452300   -2.737600    0.821900
C       3.840700   -1.493200   -1.239600
C       3.793400   -3.022200    0.585700
C       4.515200   -2.392000   -0.428000
H       4.369500   -1.011300   -2.057800
H       4.292500   -3.757900    1.210900
C      -2.168700    0.227600   -1.867400
H      -2.782300   -0.673200   -1.939500
H      -2.197300    0.733900   -2.838200
H      -1.141100   -0.080500   -1.694100
C      -6.116700    2.755200   -0.196500
H      -6.539100    2.417000   -1.143800
H      -6.647600    2.239300    0.608600
H      -6.315900    3.823300   -0.091100
C      -1.633100    3.855300    1.702200
H      -0.589600    3.902300    1.382000
H      -2.046700    4.862500    1.622300
H      -1.654300    3.575500    2.758300
C      -2.761600   -1.173400    1.965600
H      -2.640600   -0.111300    1.730000
H      -3.744000   -1.290500    2.424500
H      -2.005800   -1.450400    2.704100
C      -0.220600   -3.234000   -1.979400
H      -0.452000   -3.873700   -2.832000
H       0.172500   -2.290400   -2.365600
H       0.581400   -3.701100   -1.405000
C      -5.096700   -4.140300   -1.318200
H      -5.163200   -5.141300   -0.882500
H      -5.983800   -3.584700   -1.010000
H      -5.117600   -4.250500   -2.403800
C       1.870400   -0.271600   -2.071700
H       2.462300    0.640500   -2.184100
H       1.841000   -0.774900   -3.043400
H       0.853600    0.025700   -1.823500
C       1.761000   -3.483600    1.940800
H       0.757600   -3.806100    1.649800
H       2.336000   -4.372300    2.205900
H       1.665700   -2.853800    2.830900
C       5.973000   -2.707600   -0.639200
H       6.113500   -3.769800   -0.854500
H       6.384900   -2.134800   -1.471000
H       6.555000   -2.475900    0.256300
C       4.933800    3.893400   -1.671600
H       5.829600    3.330400   -1.406500
H       4.874400    3.957000   -2.759900
H       5.051800    4.910800   -1.288300
C       2.888600    0.832100    1.675700
H       2.067200    0.157600    1.890600
H       3.768400    0.220400    1.459000
H       3.082900    1.404600    2.589100
C      -0.019900    3.337800   -1.787300
H       0.182900    3.995700   -2.633100
H      -0.530900    2.450700   -2.168600
H      -0.719800    3.846000   -1.122200
N      -0.068800    1.356800    2.453100
H      -0.884400    1.046700    2.970800
H       0.212400    2.265400    2.798900
H       0.104500   -1.440600    2.078100
H       1.133100   -0.085400    3.810500
N       1.641700   -0.774300    4.363400
H       1.232500   -0.795200    5.290900
H       2.593900   -0.439300    4.462700

86
RC B3LYP/6-311+G(d,p)
Si     -0.102900    1.053600   -0.135600
Si      0.069800   -1.098600   -0.215900
C       1.439100    2.151400   -0.221800
C       1.600100    3.038600   -1.317700
C       2.443900    2.122300    0.777200
C       2.725700    3.861700   -1.388400
C       3.554400    2.965100    0.663500
C       3.715200    3.844800   -0.405300
H       2.834100    4.529700   -2.238300
H       4.315800    2.930800    1.437500
C      -1.764700    1.960400   -0.178000
C      -2.028800    2.934000    0.823200
C      -2.755700    1.719500   -1.162300
C      -3.237900    3.631200    0.812700
C      -3.952100    2.444900   -1.131100
C      -4.216700    3.402300   -0.154900
H      -3.419000    4.374300    1.584300
H      -4.696100    2.255300   -1.899600
C      -1.425600   -2.262200   -0.204300
C      -1.506000   -3.271400   -1.201600
C      -2.469100   -2.178200    0.751000
C      -2.584100   -4.156900   -1.214500
C      -3.529300   -3.090700    0.699600
C      -3.607400   -4.089100   -0.267800
H      -2.628400   -4.916900   -1.989600
H      -4.318700   -3.013400    1.442000
C       1.759800   -1.948500   -0.092600
C       2.780200   -1.754200   -1.056400
C       2.020500   -2.819500    0.998200
C       3.999700   -2.426100   -0.919000
C       3.253200   -3.467200    1.095100
C       4.257900   -3.289300    0.143400
H       4.769900   -2.266100   -1.668100
H       3.435000   -4.124300    1.941000
C      -2.596100    0.694500   -2.262600
H      -3.303600    0.888600   -3.072100
H      -1.586200    0.692700   -2.677500
H      -2.785600   -0.317500   -1.892800
C      -5.527300    4.150100   -0.126700
H      -5.387300    5.188900    0.183800
H      -6.007700    4.149900   -1.107700
H      -6.225700    3.690300    0.581500
C      -1.040200    3.238600    1.926700
H      -0.794500    2.346300    2.511900
H      -0.102900    3.640300    1.532100
H      -1.452900    3.978600    2.616200
C      -2.514900   -1.123300    1.833000
H      -2.891800   -0.173000    1.443000
H      -3.180100   -1.435100    2.642200
H      -1.527500   -0.916400    2.249900
C      -0.456600   -3.414400   -2.281600
H      -0.768200   -4.146800   -3.029200
H      -0.283600   -2.463800   -2.796100
H       0.505500   -3.738400   -1.875100
C      -4.746300   -5.079100   -0.283600
H      -5.067000   -5.301400   -1.304900
H      -4.447700   -6.027600    0.176500
H      -5.609800   -4.702700    0.269400
C       2.625300   -0.826000   -2.240000
H       3.369900   -1.053100   -3.006600
H       1.632600   -0.899700   -2.689100
H       2.760700    0.218100   -1.943000
C       1.001000   -3.063400    2.088500
H       0.139100   -3.627100    1.720800
H       1.443700   -3.627100    2.912500
H       0.617800   -2.120200    2.490000
C       5.570000   -4.027100    0.250700
H       5.875000   -4.148800    1.293200
H       5.492200   -5.029600   -0.184900
H       6.368000   -3.501100   -0.278400
C       4.906600    4.767700   -0.484700
H       5.200500    4.951600   -1.521200
H       4.679200    5.739900   -0.033100
H       5.767700    4.354200    0.045500
C       2.380600    1.201600    1.975700
H       1.396000    1.207200    2.448800
H       2.596300    0.167900    1.690800
H       3.119600    1.500200    2.723200
C       0.589700    3.115500   -2.440500
H       0.952400    3.759200   -3.244500
H       0.392600    2.126300   -2.865400
H      -0.369200    3.513800   -2.097700
H       0.184900    0.063900    5.006400
N      -0.419700    0.865700    4.856300
H      -1.375300    0.557700    5.007800
H      -0.202000    1.548600    5.575500

86
TS(RC|syn-10) B3LYP/6-311+G(d,p)
Si     -1.080500    0.063000    0.383400
Si      1.131900   -0.260300    0.345000
C      -1.669600    1.866000    0.126000
C      -2.446700    2.165300   -1.028400
C      -1.335700    2.938800    0.989800
C      -2.921000    3.460900   -1.237400
C      -1.836000    4.222200    0.739600
C      -2.647000    4.505600   -0.354600
H      -3.507700    3.662700   -2.129300
H      -1.561800    5.027400    1.415900
C      -2.467300   -1.242500    0.071300
C      -3.764200   -1.096500    0.642700
C      -2.260800   -2.358700   -0.788200
C      -4.751300   -2.060900    0.414300
C      -3.280600   -3.296100   -0.981500
C      -4.528700   -3.183600   -0.376600
H      -5.731500   -1.915300    0.860600
H      -3.089500   -4.135700   -1.643500
C       1.935100   -1.965400    0.071000
C       2.796400   -2.200900   -1.035900
C       1.749700   -3.030500    0.992700
C       3.445500   -3.431400   -1.172500
C       2.414500   -4.247100    0.813500
C       3.277600   -4.469500   -0.257800
H       4.092800   -3.585600   -2.031800
H       2.252800   -5.043100    1.535300
C       2.308700    1.209500    0.038800
C       2.176200    2.174500   -0.991400
C       3.426600    1.333700    0.916900
C       3.108100    3.215700   -1.102800
C       4.330900    2.384500    0.763800
C       4.187500    3.347600   -0.236900
H       2.985500    3.937800   -1.905900
H       5.173400    2.452900    1.446900
C      -0.983600   -2.607400   -1.557200
H      -1.182500   -3.257700   -2.411900
H      -0.534400   -1.682400   -1.919900
H      -0.225400   -3.097700   -0.943000
C      -5.595500   -4.231400   -0.575500
H      -6.596400   -3.811700   -0.450900
H      -5.534100   -4.679100   -1.570400
H      -5.486500   -5.042000    0.153700
C      -4.210100    0.079600    1.496700
H      -3.645800    0.990100    1.307800
H      -5.260200    0.301600    1.294200
H      -4.149100   -0.152800    2.567200
C       0.828600   -2.918500    2.186400
H      -0.223600   -2.905200    1.882200
H       0.962100   -3.767500    2.861200
H       1.018900   -1.995200    2.741800
C       3.025500   -1.171900   -2.118700
H       3.521600   -1.625500   -2.979700
H       2.080500   -0.738500   -2.456800
H       3.644900   -0.340900   -1.772000
C       4.017500   -5.775900   -0.411600
H       4.175500   -6.023100   -1.464600
H       5.004400   -5.727300    0.062700
H       3.472500   -6.601300    0.053000
C       1.074800    2.147200   -2.024100
H       1.446500    2.500300   -2.990200
H       0.667500    1.142300   -2.146700
H       0.242800    2.795400   -1.735700
C       3.692600    0.344400    2.030100
H       3.974900   -0.638600    1.641900
H       4.502300    0.695700    2.674200
H       2.799500    0.190500    2.644400
C       5.166200    4.489900   -0.362500
H       5.009800    5.233200    0.427400
H       6.199700    4.141600   -0.277600
H       5.059600    5.001400   -1.321900
C      -3.200600    5.889700   -0.587500
H      -3.216100    6.139400   -1.651600
H      -4.230400    5.966000   -0.220900
H      -2.610300    6.648200   -0.068600
C      -0.425600    2.804600    2.195300
H       0.277700    1.977500    2.099500
H       0.165900    3.714300    2.317800
H      -0.996300    2.677300    3.124900
C      -2.767500    1.135300   -2.090800
H      -3.076500    1.630100   -3.014100
H      -1.901300    0.509700   -2.321700
H      -3.573800    0.463600   -1.786000
H      -0.481800   -0.006100    2.924500
N      -1.434700   -0.065600    2.567700
H      -1.797500   -0.991900    2.785400
H      -2.018800    0.624300    3.038000

86
syn-10 B3LYP/6-311+G(d,p)
Si     -1.068000   -0.020700    0.449700
Si      1.331900   -0.017200    0.839700
C      -1.977300    1.662800    0.203400
C      -2.818800    1.861900   -0.927100
C      -1.805300    2.756100    1.089800
C      -3.508900    3.064700   -1.085000
C      -2.526300    3.940600    0.895600
C      -3.399800    4.113800   -0.172300
H      -4.140400    3.190200   -1.960100
H      -2.374800    4.760300    1.592400
C      -2.233000   -1.500000   -0.021200
C      -3.506300   -1.689700    0.579800
C      -1.821100   -2.453000   -0.992700
C      -4.270100   -2.822700    0.274900
C      -2.616200   -3.569700   -1.262600
C      -3.836100   -3.789800   -0.626100
H      -5.241700   -2.939100    0.747600
H      -2.272500   -4.283600   -2.005300
C       2.169800   -1.681800    0.286500
C       3.083000   -1.827600   -0.796300
C       1.978000   -2.824200    1.115800
C       3.774900   -3.030000   -0.982700
C       2.684600   -4.008000    0.889200
C       3.604300   -4.132300   -0.149300
H       4.462600   -3.107400   -1.820600
H       2.509000   -4.856500    1.545200
C       2.251200    1.502800    0.071000
C       1.871300    2.304600   -1.032100
C       3.409800    1.909100    0.798300
C       2.588600    3.467500   -1.346100
C       4.100000    3.069900    0.447300
C       3.697500    3.879400   -0.616100
H       2.273500    4.057700   -2.203100
H       4.981700    3.346800    1.019500
C      -0.564300   -2.295600   -1.818700
H      -0.436100   -3.153700   -2.481500
H      -0.612900   -1.402700   -2.450200
H       0.332500   -2.209100   -1.206500
C      -4.652900   -5.026200   -0.908300
H      -5.706600   -4.873900   -0.664000
H      -4.584500   -5.317800   -1.959300
H      -4.295500   -5.873100   -0.312300
C      -4.158200   -0.701600    1.534000
H      -3.828000    0.323900    1.371100
H      -5.241700   -0.717800    1.397400
H      -3.982400   -0.963200    2.584800
C       0.989400   -2.835900    2.261000
H      -0.042700   -2.841900    1.890700
H       1.114600   -3.731500    2.874100
H       1.115500   -1.954100    2.896400
C       3.337900   -0.745200   -1.821900
H       3.887500   -1.155500   -2.672500
H       2.406600   -0.319300   -2.197200
H       3.920400    0.084000   -1.415400
C       4.392900   -5.402700   -0.353600
H       4.659300   -5.542200   -1.404300
H       5.327000   -5.382200    0.219500
H       3.829600   -6.280300   -0.026100
C       0.729200    1.962600   -1.961700
H       0.988000    2.216800   -2.993900
H       0.482900    0.900400   -1.923700
H      -0.177200    2.517900   -1.706800
C       3.962600    1.093400    1.948700
H       4.304600    0.107500    1.618300
H       4.812900    1.602300    2.409200
H       3.202800    0.916800    2.716400
C       4.437300    5.151600   -0.952100
H       4.156600    5.963500   -0.271500
H       5.519600    5.019000   -0.867700
H       4.215300    5.484600   -1.968900
C      -4.185500    5.389000   -0.351300
H      -4.225100    5.688900   -1.401800
H      -5.219200    5.262900   -0.010600
H      -3.748400    6.210500    0.220400
C      -0.842200    2.756400    2.263300
H      -0.013400    2.056200    2.143800
H      -0.400100    3.748100    2.377800
H      -1.349600    2.536300    3.212700
C      -2.989400    0.832400   -2.024700
H      -3.405600    1.303400   -2.917700
H      -2.038800    0.377500   -2.311000
H      -3.658800    0.020500   -1.732200
H      -0.366600   -0.081700    2.763000
N      -1.334800   -0.240200    2.424000
H      -1.610700   -1.192900    2.653600
H      -1.982700    0.403100    2.872400

86
TS(syn-10|syn-5) B3LYP/6-311+G(d,p)
Si      1.158000   -0.035500    0.473500
Si     -1.293600    0.080700    0.746900
C       1.999900   -1.738700    0.156600
C       2.880700   -1.921700   -0.945200
C       1.732000   -2.868300    0.972000
C       3.516700   -3.149900   -1.139300
C       2.397700   -4.077400    0.742200
C       3.311600   -4.239100   -0.294000
H       4.182100   -3.261100   -1.990700
H       2.172000   -4.924300    1.384400
C       2.324800    1.436300    0.048200
C       3.557600    1.616400    0.728600
C       1.973100    2.389400   -0.943500
C       4.350700    2.738000    0.460500
C       2.795800    3.494100   -1.176900
C       3.981800    3.701100   -0.474200
H       5.292500    2.849800    0.990800
H       2.503800    4.208400   -1.941200
C      -2.121100    1.748600    0.208500
C      -2.948600    1.909800   -0.936900
C      -1.983100    2.873600    1.068400
C      -3.617000    3.118100   -1.161300
C      -2.666900    4.063900    0.803800
C      -3.503100    4.207100   -0.300400
H      -4.239700    3.210900   -2.047000
H      -2.538200    4.903000    1.482000
C      -2.319800   -1.418900    0.105400
C      -1.993200   -2.293000   -0.957300
C      -3.490300   -1.714700    0.862200
C      -2.789100   -3.417100   -1.217000
C      -4.257400   -2.842100    0.567700
C      -3.919000   -3.718900   -0.464800
H      -2.518300   -4.066600   -2.045700
H      -5.148000   -3.038300    1.158900
C       0.743200    2.252200   -1.813000
H       0.739400    3.019700   -2.589500
H       0.705600    1.280900   -2.314400
H      -0.179500    2.353000   -1.240500
C       4.831100    4.923500   -0.719700
H       5.871500    4.751400   -0.434600
H       4.809600    5.219700   -1.771500
H       4.466300    5.775000   -0.134600
C       4.115700    0.629700    1.738300
H       3.832400   -0.400000    1.519900
H       5.207000    0.679600    1.743300
H       3.786900    0.858300    2.758300
C      -1.079900    2.866400    2.283400
H      -0.024300    2.849900    1.989300
H      -1.231300    3.767900    2.881400
H      -1.261500    1.994100    2.915400
C      -3.133200    0.833400   -1.983300
H      -3.621200    1.247200   -2.868800
H      -2.178600    0.407900   -2.297200
H      -3.743900    0.005000   -1.618800
C      -4.266700    5.485200   -0.546800
H      -4.425500    5.655600   -1.614600
H      -5.253800    5.449700   -0.072000
H      -3.739400    6.350900   -0.138300
C      -0.818400   -2.076700   -1.885300
H      -1.077300   -2.375000   -2.905200
H      -0.501700   -1.033600   -1.907200
H       0.047600   -2.670600   -1.580700
C      -3.963700   -0.817000    1.986200
H      -4.246500    0.174700    1.619500
H      -4.834600   -1.248100    2.485100
H      -3.178800   -0.663000    2.733400
C      -4.747300   -4.949800   -0.743700
H      -4.533100   -5.742400   -0.017900
H      -5.817500   -4.734000   -0.679900
H      -4.541400   -5.351100   -1.738800
C       4.041500   -5.542300   -0.505100
H       4.197800   -5.744800   -1.567600
H       5.028500   -5.518600   -0.029600
H       3.491000   -6.382300   -0.075500
C       0.718300   -2.881200    2.101900
H      -0.093900   -2.166500    1.967700
H       0.258500   -3.868900    2.173200
H       1.187400   -2.689400    3.075700
C       3.154000   -0.848600   -1.978600
H       3.626700   -1.289400   -2.858700
H       2.236800   -0.359900   -2.314100
H       3.814500   -0.065500   -1.601000
N       1.103900    0.118700    2.370200
H       1.396700    1.031300    2.709900
H       1.550000   -0.596000    2.937600
H      -0.156700    0.051400    2.307300

86
syn-5 B3LYP/6-311+G(d,p)
Si     -1.099700   -0.451700    0.793700
Si      1.257000    0.217300    0.647100
C      -2.243700    1.059800    0.382400
C      -3.077700    1.111400   -0.766800
C      -2.288700    2.172300    1.266600
C      -3.939100    2.196500   -0.965500
C      -3.166300    3.233900    1.027800
C      -4.016000    3.262700   -0.074600
H      -4.561600    2.208600   -1.856000
H      -3.172600    4.070100    1.721400
C      -1.862300   -2.064400    0.062000
C      -3.103600   -2.511100    0.583500
C      -1.248400   -2.864100   -0.933500
C      -3.661500   -3.717400    0.142500
C      -1.837700   -4.062400   -1.342500
C      -3.041700   -4.519300   -0.809100
H      -4.617600   -4.028900    0.555000
H      -1.343000   -4.650900   -2.109900
C       2.618400   -1.085300    0.272400
C       3.355700   -1.108400   -0.939400
C       2.952300   -2.040400    1.269500
C       4.384000   -2.038500   -1.117100
C       3.987300   -2.953900    1.044900
C       4.723600   -2.968300   -0.136800
H       4.929000   -2.039000   -2.056800
H       4.217600   -3.679300    1.820000
C       1.679900    1.954000   -0.049700
C       1.060400    2.549900   -1.168100
C       2.661400    2.716700    0.647700
C       1.369200    3.866900   -1.532600
C       2.947100    4.021200    0.244600
C       2.299900    4.626400   -0.835100
H       0.871400    4.298900   -2.396800
H       3.703600    4.581200    0.787400
C       0.037100   -2.467200   -1.619300
H       0.263800   -3.152400   -2.438400
H      -0.024000   -1.462900   -2.048000
H       0.887100   -2.479700   -0.936200
C      -3.640800   -5.834200   -1.243700
H      -4.716400   -5.864600   -1.055500
H      -3.475900   -6.015400   -2.309000
H      -3.187500   -6.669200   -0.697900
C      -3.921400   -1.751200    1.613600
H      -3.724900   -0.679900    1.619800
H      -4.987700   -1.886100    1.416500
H      -3.743000   -2.136100    2.624900
C       2.236700   -2.128700    2.600200
H       1.150100   -2.125900    2.496800
H       2.523900   -3.043500    3.123000
H       2.497300   -1.283800    3.246700
C       3.079100   -0.168400   -2.092100
H       3.643000   -0.475300   -2.975400
H       2.022800   -0.158300   -2.367000
H       3.359200    0.860100   -1.854700
C       5.857200   -3.943000   -0.341700
H       5.979900   -4.196600   -1.397500
H       6.805800   -3.517300    0.004400
H       5.692800   -4.868900    0.214600
C       0.090700    1.821000   -2.067700
H       0.489200    1.760600   -3.086000
H      -0.105900    0.805300   -1.731500
H      -0.868700    2.340600   -2.118000
C       3.449400    2.170500    1.821700
H       3.848000    1.173100    1.622400
H       4.291900    2.827200    2.047900
H       2.835000    2.096500    2.724000
C       2.604200    6.053100   -1.221100
H       2.120100    6.756000   -0.534200
H       3.678300    6.255100   -1.186900
H       2.247800    6.278500   -2.228600
C      -4.980900    4.402200   -0.291800
H      -5.224100    4.523300   -1.350000
H      -5.921300    4.225200    0.242200
H      -4.571800    5.347100    0.074600
C      -1.413000    2.300900    2.497700
H      -0.374800    2.027600    2.303000
H      -1.412800    3.334500    2.849400
H      -1.773800    1.671600    3.315800
C      -3.101800    0.050300   -1.850200
H      -3.530800    0.465500   -2.765100
H      -2.110200   -0.327900   -2.096800
H      -3.705700   -0.813600   -1.563500
H       1.382700    0.441200    2.113600
N      -1.037500   -0.854400    2.498300
H      -0.505100   -0.290700    3.142500
H      -1.814500   -1.300100    2.961600
