15
2VP,-325.689114
C        1.925800    0.553500   -0.000100
C        2.897000   -0.366700    0.000100
H        2.181700    1.612400   -0.000200
H        3.944900   -0.081800    0.000000
H        2.658500   -1.425900    0.000200
C        0.484100    0.247300   -0.000100
C       -0.457100    1.290700   -0.000100
C       -1.193900   -1.326300    0.000100
C       -1.816300    0.984400   -0.000000
H       -0.120200    2.323800   -0.000200
C       -2.201300   -0.355100    0.000000
H       -1.454900   -2.384100    0.000200
H       -2.559600    1.777300   -0.000100
H       -3.247300   -0.646200    0.000100
N        0.109500   -1.049000    0.000100

90
Y-1,-1801.475466
Y        0.084000    0.167400   -0.092900
N        1.345400   -1.578200   -0.762200
C        1.170200   -2.667000   -1.516000
C       -0.047000   -2.933900   -2.166200
C       -1.250300   -2.212800   -2.047700
N       -1.371800   -1.105300   -1.303700
H       -0.075500   -3.817800   -2.791300
C       -2.465300   -2.732900   -2.785700
H       -3.283700   -2.949300   -2.090400
H       -2.238100   -3.640800   -3.347300
H       -2.838500   -1.975800   -3.484100
C        2.308300   -3.652200   -1.656900
H        3.206700   -3.159900   -2.044700
H        2.048400   -4.479000   -2.320400
H        2.575600   -4.064500   -0.676500
C        2.532400   -1.295800   -0.021100
C       -2.646800   -0.491500   -1.067500
C        0.463700    2.225400   -1.144300
H        0.896600    2.199000   -2.155000
H       -0.509600    2.736900   -1.243700
Si       1.566500    3.228900    0.006100
C        0.746200    4.857300    0.514800
H        0.606200    5.510500   -0.354700
H        1.346300    5.403100    1.253100
H       -0.245400    4.683900    0.954700
C        1.878700    2.263800    1.643800
H        0.970900    2.092900    2.238700
H        2.542700    2.868200    2.275100
H        2.405500    1.305800    1.512100
C        3.275400    3.522800   -0.743400
H        3.793500    2.570900   -0.904800
H        3.901600    4.131600   -0.080100
H        3.205400    4.037300   -1.708800
C        3.468300   -0.132000   -2.081400
H        2.695800    0.642800   -2.193800
H        3.090300   -0.987000   -2.651900
C        3.664400   -1.236600    2.117500
H        3.731400   -1.506600    3.165500
C        2.575300   -1.665900    1.350100
C       -3.062000    0.610900   -1.854300
C       -3.409700   -0.937000    0.044800
C        4.631300   -0.123500    0.195900
H        5.438600    0.462800   -0.228600
C       -4.238500    1.277700   -1.481800
H       -4.579000    2.128200   -2.062000
C        1.473900   -2.548300    1.926000
H        1.443500   -3.487400    1.357800
H        0.486800   -2.097500    1.731600
C       -4.586000   -0.251600    0.360500
H       -5.197300   -0.577400    1.195300
C        3.560600   -0.518200   -0.613400
C       -2.284900    1.005400   -3.099700
H       -2.531000    0.288700   -3.897200
H       -1.214600    0.870800   -2.915200
C        4.680600   -0.471900    1.545600
H        5.519300   -0.148800    2.155200
C       -2.937300   -2.140700    0.844800
H       -2.918800   -3.021500    0.189300
H       -1.883900   -1.994200    1.122000
C       -4.992300    0.853900   -0.389900
H       -5.906600    1.378700   -0.127600
O       -1.081500    0.620700    1.876700
C       -2.039900    1.743300    1.883400
C       -0.959900    0.048200    3.223200
C       -2.813000    1.563900    3.181200
H       -1.459300    2.671500    1.864400
H       -2.650500    1.657600    0.982500
C       -1.742600    0.996900    4.128600
H       -1.394300   -0.954700    3.189600
H        0.105100   -0.018700    3.459600
H       -3.625500    0.845200    3.031800
H       -3.241600    2.504800    3.535600
H       -2.165900    0.477100    4.992000
H       -1.092400    1.798500    4.495300
C        1.573500   -2.864200    3.419900
H        0.725300   -3.482800    3.730000
H        2.488700   -3.417500    3.653800
H        1.568600   -1.953700    4.030900
C       -3.742300   -2.476200    2.102600
H       -4.778500   -2.737800    1.864600
H       -3.296900   -3.334500    2.616100
H       -3.764800   -1.636800    2.808200
C       -2.526200    2.426900   -3.617600
H       -1.854500    2.635600   -4.456100
H       -3.550700    2.569100   -3.977100
H       -2.332300    3.173000   -2.838600
C        4.769000    0.360200   -2.724300
H        4.611200    0.533300   -3.793400
H        5.115900    1.303700   -2.290600
H        5.571300   -0.378100   -2.616100

107
Y-1Ciso,-2220.476926
Y       -0.568900    0.184600   -0.170300
N        0.155200   -1.772300   -1.173400
C       -0.581700   -2.550600   -1.980400
C       -1.989000   -2.496400   -2.060900
C       -2.904000   -1.879900   -1.180900
N       -2.556100   -0.990400   -0.239600
H       -2.433100   -3.156800   -2.795600
C       -4.355600   -2.298600   -1.300700
H       -4.677700   -2.803000   -0.382600
H       -4.509200   -2.978700   -2.140300
H       -5.008500   -1.428200   -1.424400
C        0.110600   -3.584800   -2.848500
H        0.958300   -3.146800   -3.385100
H       -0.580200   -4.024900   -3.570400
H        0.517800   -4.392200   -2.230100
C        1.533400   -2.141100   -0.963500
C       -3.548100   -0.593800    0.731900
C        3.384800    1.165800    0.756100
H        3.196700    0.948900   -0.305100
H        2.921000    2.141500    0.960200
Si       5.253300    1.410700    1.030600
C        5.482700    2.225600    2.724300
H        4.965700    3.192500    2.774100
H        6.541500    2.407700    2.943400
H        5.086700    1.592600    3.528200
C        6.174400   -0.239400    0.984100
H        7.228000   -0.105400    1.257000
H        6.141600   -0.686300   -0.015200
H        5.736800   -0.962300    1.682400
C        5.895700    2.550200   -0.338100
H        5.761500    2.094800   -1.327900
H        6.964700    2.762600   -0.217100
H        5.367400    3.512000   -0.340200
C        2.196200   -0.395300   -2.676500
H        1.656500    0.408600   -2.150500
H        1.467500   -0.788800   -3.398500
C        3.162400   -3.483300    0.202600
H        3.416400   -4.243400    0.933200
C        1.822900   -3.134900   -0.003200
C       -4.377300    0.523800    0.491200
C       -3.649200   -1.318600    1.941100
C        3.880300   -1.866500   -1.443400
H        4.687300   -1.385500   -1.984800
C       -5.300500    0.903300    1.475800
H       -5.954500    1.751500    1.287700
C        0.688100   -3.783600    0.770900
H        0.072400   -4.381800    0.083500
H        0.015600   -2.992600    1.123700
C       -4.577200   -0.897300    2.899200
H       -4.661300   -1.455000    3.828800
C        2.555400   -1.485000   -1.679700
C       -4.306500    1.336400   -0.788400
H       -5.305000    1.386300   -1.241700
H       -3.661200    0.841000   -1.520400
C        4.182500   -2.861800   -0.515700
H        5.216800   -3.142000   -0.341500
C       -2.784100   -2.527700    2.239500
H       -3.427200   -3.342100    2.597000
H       -2.304300   -2.887200    1.325200
C       -5.400400    0.205300    2.676100
H       -6.124500    0.508300    3.426700
C        1.097200   -4.656500    1.959400
H        0.205500   -5.029600    2.473700
H        1.682800   -5.527700    1.646600
H        1.692300   -4.089900    2.684600
C       -1.709900   -2.238500    3.303800
H       -2.168900   -1.932700    4.250300
H       -1.100100   -3.128100    3.493600
H       -1.051000   -1.425300    2.985600
C       -3.802500    2.770000   -0.546000
H       -3.729300    3.326500   -1.486800
H       -4.473800    3.317900    0.122900
H       -2.813900    2.766700   -0.070400
C        3.361900    0.247800   -3.431300
H        2.988900    1.014700   -4.118500
H        4.068300    0.729500   -2.745900
H        3.913700   -0.490500   -4.022600
C        1.196600    0.052300    1.575700
C        2.720200    0.071100    1.615400
H        0.794500   -0.940100    1.825600
H        3.069500    0.162400    2.658500
H        3.081200   -0.901600    1.270400
C        0.444000    1.086500    2.251900
C        0.960500    2.168300    3.013900
C       -1.756300    1.906900    2.600400
C        0.086200    3.072400    3.590300
H        2.029100    2.241900    3.181000
C       -1.305000    2.939300    3.402900
H       -2.811700    1.755300    2.393600
H        0.472600    3.876900    4.211000
H       -2.006700    3.620300    3.871700
N       -0.915000    1.027200    2.014800
C       -0.404200    3.544600   -1.109700
C        0.679400    3.173000   -0.413300
H       -0.962600    4.430400   -0.813400
H        1.331900    2.364300   -0.736900
H        0.987200    3.700700    0.482400
C       -0.895000    2.832200   -2.304100
C       -1.387900    3.525600   -3.414800
C       -1.282500    0.790300   -3.360800
C       -1.813300    2.811500   -4.532100
H       -1.416600    4.610300   -3.398500
C       -1.754600    1.415700   -4.508700
H       -1.262000   -0.293300   -3.282700
H       -2.186300    3.334600   -5.407400
H       -2.081400    0.820300   -5.354300
N       -0.865500    1.475900   -2.275400

92
Y-1Cre,-1894.716372
Y       -0.122000    0.499900    0.002200
N       -1.359300   -0.767100    1.449300
C       -1.154900   -1.054000    2.742900
C        0.035700   -0.742800    3.424400
C        1.267300   -0.325800    2.885800
N        1.443300    0.035500    1.604100
H        0.044700   -0.977500    4.481400
C        2.467800   -0.344100    3.808900
H        3.222800   -1.047900    3.440100
H        2.190000   -0.635400    4.823200
H        2.945600    0.640100    3.845800
C       -2.222700   -1.806700    3.509300
H       -3.209500   -1.356400    3.367200
H       -2.000000   -1.838400    4.577400
H       -2.293800   -2.838600    3.145700
C       -2.475300   -1.332400    0.741900
C        2.777300    0.231300    1.098100
C       -0.719200    2.772400    0.186500
H       -1.174800    2.900600    1.184400
H        0.156300    3.439400    0.172200
Si      -1.927600    3.346600   -1.142100
C       -1.100900    4.539500   -2.362500
H       -0.758100    5.439300   -1.836600
H       -1.816100    4.859400   -3.130300
H       -0.235200    4.114000   -2.882600
C       -2.540000    1.828900   -2.145400
H       -1.733100    1.315500   -2.691500
H       -3.266100    2.142200   -2.906400
H       -3.051700    1.081300   -1.522200
C       -3.445300    4.218800   -0.425600
H       -3.963000    3.612300    0.324300
H       -4.169600    4.466800   -1.211500
H       -3.145600    5.156000    0.059200
C       -3.835000    0.727900    1.344100
H       -3.105300    1.455400    0.966700
H       -3.549900    0.577300    2.392500
C       -3.364800   -3.095600   -0.653600
H       -3.277500   -4.068600   -1.125300
C       -2.319400   -2.605600    0.137200
C        3.383700    1.507600    1.131500
C        3.428000   -0.879700    0.500900
C       -4.687100   -1.120800   -0.202500
H       -5.614600   -0.574500   -0.330800
C        4.651600    1.649700    0.548100
H        5.143700    2.616800    0.569400
C       -1.045200   -3.399700    0.378300
H       -0.931200   -3.571500    1.456600
H       -0.180900   -2.777200    0.115100
C        4.693500   -0.689400   -0.059800
H        5.218400   -1.524700   -0.510600
C       -3.670700   -0.588600    0.601100
C        2.720200    2.685900    1.825300
H        3.150700    2.783800    2.832700
H        1.658700    2.470200    1.976900
C       -4.533000   -2.354200   -0.832300
H       -5.334600   -2.749100   -1.449700
C        2.736100   -2.233400    0.488000
H        2.462200   -2.505600    1.515600
H        1.774300   -2.132100   -0.032800
C        5.302000    0.568100   -0.039800
H        6.289100    0.699400   -0.473900
C       -0.930600   -4.739600   -0.350900
H        0.030700   -5.209500   -0.118700
H       -1.721100   -5.435100   -0.050400
H       -0.986400   -4.617100   -1.438500
C        3.510600   -3.387100   -0.152100
H        4.458100   -3.576400    0.363400
H        2.917000   -4.306000   -0.104800
H        3.731100   -3.188000   -1.207100
C        2.858800    4.034200    1.103300
H        2.290200    4.804000    1.634800
H        3.897900    4.373200    1.049000
H        2.471300    3.978100    0.080200
C       -5.231700    1.352000    1.291500
H       -5.257900    2.260500    1.901100
H       -5.516700    1.631200    0.271400
H       -5.991400    0.666500    1.682700
C        2.246600    0.828200   -2.152800
C        1.556300    1.980000   -2.204700
H        3.290100    0.823800   -1.848800
H        2.008000    2.922000   -1.915300
H        0.544200    2.024800   -2.597200
C        1.648300   -0.465000   -2.533900
C        2.348000   -1.408400   -3.293900
C       -0.261800   -1.806400   -2.547500
C        1.691000   -2.561600   -3.714900
H        3.379000   -1.213700   -3.569800
C        0.353600   -2.754400   -3.355800
H       -1.281500   -1.939100   -2.198000
H        2.209700   -3.296300   -4.323200
H       -0.197000   -3.631300   -3.677700
N        0.371700   -0.692600   -2.122900

92
Y-1Csi,-1894.718087
Y       -0.078300    0.415000    0.121800
N       -1.602200   -0.919600    1.192100
C       -1.578500   -1.368000    2.452400
C       -0.440600   -1.299900    3.283400
C        0.882600   -0.976800    2.938200
N        1.246000   -0.484800    1.739300
H       -0.583700   -1.655300    4.296100
C        1.961000   -1.258100    3.962100
H        2.610500   -2.070900    3.616300
H        1.535300   -1.544700    4.925400
H        2.600600   -0.380300    4.103700
C       -2.824700   -2.009900    3.021600
H       -3.653300   -1.294400    3.031300
H       -2.665200   -2.372900    4.038200
H       -3.142900   -2.850600    2.394800
C       -2.737100   -1.147500    0.339200
C        2.636700   -0.483400    1.363700
C       -0.579000    2.613000    0.755500
H       -1.484300    2.580800    1.384800
H        0.224100    2.962500    1.424400
Si      -0.850700    3.925600   -0.562300
C        0.433000    3.751700   -1.964700
H        1.447900    3.937700   -1.589400
H        0.241700    4.489500   -2.753800
H        0.442100    2.762500   -2.441600
C       -2.592500    3.722800   -1.298600
H       -2.721200    4.338100   -2.197400
H       -3.347000    4.047600   -0.570800
H       -2.832200    2.686700   -1.569000
C       -0.686500    5.684300    0.116200
H       -1.409100    5.863500    0.921500
H       -0.857900    6.437500   -0.662900
H        0.316500    5.853700    0.527800
C       -3.889900    0.980500    1.206200
H       -3.795300    1.911000    0.632200
H       -3.052900    0.969500    1.908700
C       -3.719000   -2.435500   -1.459400
H       -3.722000   -3.297300   -2.118000
C       -2.705400   -2.283200   -0.511800
C        3.429600    0.677900    1.528400
C        3.180500   -1.649600    0.767500
C       -4.770200   -0.388900   -0.722000
H       -5.574900    0.336100   -0.806800
C        4.754400    0.656200    1.067600
H        5.375600    1.537000    1.207000
C       -1.564100   -3.277100   -0.375900
H       -1.532100   -3.643200    0.659000
H       -0.610700   -2.743100   -0.500800
C        4.507000   -1.620900    0.324300
H        4.934400   -2.515900   -0.120800
C       -3.783800   -0.202400    0.260300
C        2.912400    1.934900    2.203000
H        3.529700    2.139600    3.087700
H        1.894700    1.773200    2.569000
C       -4.740600   -1.487000   -1.574700
H       -5.516900   -1.616000   -2.323400
C        2.383800   -2.933200    0.611600
H        2.916800   -3.739100    1.133300
H        1.410200   -2.840000    1.099300
C        5.292200   -0.477700    0.464800
H        6.325300   -0.479500    0.128800
C       -1.589100   -4.472000   -1.330600
H       -0.728800   -5.121600   -1.141800
H       -2.494400   -5.074400   -1.201700
H       -1.543100   -4.158400   -2.380900
C        2.176500   -3.351400   -0.854200
H        3.130600   -3.486500   -1.374000
H        1.624600   -4.295500   -0.912400
H        1.609300   -2.594000   -1.404800
C        2.942500    3.167300    1.281700
H        2.532800    4.045300    1.791900
H        3.962600    3.408000    0.964900
H        2.345100    3.000900    0.377800
C       -5.212000    1.017700    1.993800
H       -5.218400    1.869300    2.682100
H       -6.076700    1.118900    1.330300
H       -5.354100    0.104200    2.581700
C       -0.721600   -0.744100   -2.849100
C       -1.577700    0.255400   -2.577000
H       -1.108400   -1.745800   -3.026300
H       -1.244200    1.290000   -2.506300
H       -2.644200    0.072200   -2.493200
C        0.743100   -0.565400   -2.934500
C        1.494500   -1.108700   -3.979000
C        2.655400    0.355600   -1.973000
C        2.868300   -0.874700   -4.018500
H        1.000200   -1.686400   -4.753300
C        3.459200   -0.122500   -3.002000
H        3.084300    0.901000   -1.138900
H        3.468400   -1.276100   -4.829400
H        4.525300    0.073400   -2.985800
N        1.325400    0.140200   -1.930300

107
Y-1Csyn,-2220.473071
Y       -0.446700   -0.031700   -0.311200
N       -0.200400    2.060100   -1.251800
C       -0.853800    2.722800   -2.211900
C       -2.000000    2.206800   -2.841000
C       -2.781600    1.106700   -2.443100
N       -2.442700    0.252100   -1.463500
H       -2.403700    2.802900   -3.650100
C       -4.116800    0.928700   -3.140200
H       -4.944100    1.071400   -2.435900
H       -4.216000   -0.085100   -3.540100
H       -4.237400    1.640400   -3.958800
C       -0.407300    4.116300   -2.600300
H       -0.701400    4.827000   -1.818900
H       -0.867900    4.436200   -3.537200
H        0.679600    4.186700   -2.696000
C        0.873500    2.669300   -0.523700
C       -3.445900   -0.646600   -0.953200
C        3.448200   -1.130900   -0.375700
H        3.343600   -0.037800   -0.399900
H        3.045600   -1.437600    0.599900
Si       5.286800   -1.623600   -0.377800
C        5.392400   -3.425600    0.196100
H        4.959600   -3.549300    1.197200
H        6.430600   -3.775000    0.240200
H        4.853700   -4.094000   -0.487500
C        6.029200   -1.472900   -2.110500
H        7.046200   -1.882900   -2.130900
H        6.087900   -0.433300   -2.451500
H        5.435300   -2.030200   -2.845000
C        6.215700   -0.503300    0.835900
H        6.031700    0.557500    0.621000
H        7.298700   -0.666100    0.782800
H        5.909400   -0.696300    1.871600
C       -0.796500    3.535600    1.230300
H       -0.870300    3.106600    2.239600
H       -1.514600    2.996300    0.606100
C        3.252800    2.991500   -0.211900
H        4.276700    2.881900   -0.552200
C        2.203700    2.506900   -0.998500
C       -4.264000   -0.187700    0.111000
C       -3.555500   -1.965500   -1.447600
C        1.698200    3.790800    1.455100
H        1.509700    4.287000    2.403900
C       -5.165900   -1.085400    0.694300
H       -5.804400   -0.760400    1.508800
C        2.435800    1.835100   -2.341400
H        1.849900    2.360700   -3.105800
H        2.002200    0.827000   -2.309700
C       -4.483000   -2.822200   -0.841000
H       -4.587500   -3.839800   -1.202700
C        0.611200    3.321400    0.704600
C       -4.173300    1.264800    0.558500
H       -4.523400    1.908700   -0.260300
H       -3.118700    1.542700    0.680900
C        3.004400    3.626700    1.007700
H        3.834300    3.993000    1.605100
C       -2.714000   -2.427500   -2.623900
H       -3.246000   -2.183600   -3.555700
H       -1.795600   -1.833600   -2.656200
C       -5.273500   -2.394500    0.223600
H       -5.984800   -3.077300    0.679700
C        3.890200    1.746300   -2.805100
H        3.943900    1.237700   -3.772700
H        4.337500    2.739300   -2.924200
H        4.506000    1.178800   -2.101100
C       -2.349200   -3.917200   -2.638900
H       -3.226700   -4.557300   -2.775900
H       -1.664800   -4.125300   -3.468000
H       -1.855500   -4.209400   -1.706700
C       -4.930900    1.630700    1.837000
H       -4.759000    2.683200    2.084800
H       -6.011000    1.489900    1.727200
H       -4.599300    1.028400    2.691500
C       -1.204600    5.018100    1.290100
H       -2.222300    5.121200    1.682300
H       -0.532900    5.591500    1.937200
H       -1.176700    5.475700    0.295800
C        1.096600   -1.704300   -1.255000
C        2.601600   -1.752400   -1.508700
H        0.514900   -1.819800   -2.184000
H        2.921600   -2.793100   -1.687400
H        2.825300   -1.228100   -2.444800
C        0.559200   -2.603300   -0.233200
C        1.274200   -3.573100    0.513300
C       -1.407400   -3.140800    0.966100
C        0.603800   -4.339900    1.452200
H        2.326600   -3.738500    0.315100
C       -0.770900   -4.142400    1.678700
H       -2.462600   -2.919800    1.100500
H        1.138200   -5.110400    2.001800
H       -1.320100   -4.747200    2.392000
N       -0.762400   -2.375600    0.062800
C        1.848600    0.535500    2.416600
C        3.014000    0.287500    3.026600
H        1.872500    0.911300    1.396200
H        3.951100    0.465700    2.510700
H        3.079000   -0.110100    4.035800
C        0.521400    0.325700    3.012800
C        0.313700    0.345400    4.401100
C       -1.738700   -0.160600    2.679400
C       -0.950300    0.092300    4.919800
H        1.143700    0.574400    5.059500
C       -2.002700   -0.178400    4.041300
H       -2.533100   -0.374100    1.969600
H       -1.114800    0.108400    5.993000
H       -3.004900   -0.390000    4.397200
N       -0.517800    0.100300    2.162900

107
Y-1Piso,-2220.489891
Y       -1.018800   -0.646500   -0.070400
N       -0.477500    0.026900    2.097700
C       -1.366700   -0.053600    3.093500
C       -2.763700   -0.249300    2.916900
C       -3.565500   -0.071800    1.778300
N       -3.076300    0.076200    0.529200
H       -3.314100   -0.396000    3.838200
C       -5.064900    0.003900    1.975600
H       -5.425300    1.022000    1.790100
H       -5.353900   -0.281200    2.989100
H       -5.577900   -0.647600    1.259700
C       -0.887300    0.108000    4.523000
H       -0.184700   -0.686700    4.794400
H       -1.717400    0.096600    5.231100
H       -0.347300    1.055100    4.631700
C        0.895900    0.358200    2.395600
C       -3.866400    0.726600   -0.480600
C        4.399500   -0.517400   -1.769000
H        4.425600   -1.584200   -2.025100
H        4.069100   -0.005800   -2.683300
Si       6.157300    0.089700   -1.344300
C        6.099900    1.983900   -1.269200
H        5.822400    2.414700   -2.239900
H        7.077400    2.399600   -0.997600
H        5.377500    2.339100   -0.523100
C        6.632000   -0.593800    0.355300
H        7.628200   -0.251100    0.658700
H        6.646000   -1.690700    0.356900
H        5.919400   -0.267700    1.123100
C        7.371200   -0.479400   -2.672400
H        7.413800   -1.573600   -2.730600
H        8.385600   -0.119600   -2.462500
H        7.086100   -0.104300   -3.662900
C        1.406900   -2.088600    3.009000
H        0.333000   -2.205200    2.841700
H        1.588000   -2.356100    4.059100
C        2.667600    2.007400    2.401900
H        3.013800    3.024300    2.253900
C        1.321300    1.695200    2.192400
C       -4.489600   -0.013800   -1.506300
C       -3.935800    2.147700   -0.459700
C        3.146300   -0.273700    3.013000
H        3.854100   -1.029700    3.342300
C       -5.177300    0.683800   -2.511700
H       -5.678300    0.122100   -3.295800
C        0.312300    2.752800    1.781400
H       -0.411200    2.890700    2.598400
H       -0.280400    2.364600    0.947800
C       -4.622400    2.795600   -1.489000
H       -4.686600    3.878600   -1.494700
C        1.809600   -0.640600    2.796600
C       -4.468600   -1.530000   -1.556900
H       -5.502800   -1.898500   -1.535000
H       -3.988400   -1.935900   -0.658400
C        3.577000    1.032900    2.816700
H        4.616800    1.296600    2.987700
C       -3.291000    2.924100    0.676700
H       -3.957300    2.894400    1.551700
H       -2.389700    2.394400    0.997200
C       -5.241100    2.071300   -2.511000
H       -5.780300    2.593200   -3.296200
C        0.885500    4.111700    1.372300
H        0.078000    4.772000    1.041300
H        1.400500    4.609100    2.200700
H        1.594400    4.007700    0.542700
C       -2.935700    4.384400    0.378000
H       -3.821200    4.999000    0.188200
H       -2.413800    4.822900    1.234600
H       -2.276400    4.463800   -0.494700
C       -3.772400   -2.079500   -2.814000
H       -3.784100   -3.173200   -2.815500
H       -4.266700   -1.731000   -3.726200
H       -2.726700   -1.751400   -2.861600
C        2.167300   -3.075600    2.106900
H        1.849600   -4.104400    2.308700
H        1.969500   -2.867100    1.051800
H        3.248200   -3.021000    2.271300
C        1.913700   -0.317600   -0.902300
C        3.428100   -0.281600   -0.594600
H        1.469500   -0.422700    0.102000
H        3.633800    0.669400   -0.089300
H        3.615100   -1.047500    0.165100
C        1.353800    0.966600   -1.479000
C        2.112300    1.970000   -2.090500
C       -0.607300    2.200300   -1.861100
C        1.477700    3.102000   -2.599100
H        3.188500    1.876200   -2.152100
C        0.089500    3.219100   -2.495100
H       -1.685300    2.245900   -1.732600
H        2.062600    3.887400   -3.068600
H       -0.440500    4.082000   -2.883300
N        0.008300    1.109200   -1.359800
C        0.042800   -1.915000   -2.001800
C        1.524500   -1.579700   -1.744700
H       -0.215800   -1.881500   -3.059200
H        2.011700   -2.422900   -1.238000
H        2.021100   -1.476600   -2.714500
C       -0.553000   -3.026200   -1.310700
C       -1.230900   -4.120600   -1.919400
C       -1.075400   -3.931700    0.825900
C       -1.769300   -5.118000   -1.134500
H       -1.265500   -4.175300   -3.002500
C       -1.675800   -5.042800    0.275100
H       -1.005300   -3.794600    1.901600
H       -2.247000   -5.976600   -1.598700
H       -2.071200   -5.828100    0.909600
N       -0.554200   -2.930600    0.070600

92
Y-1Pre,-1894.714174
Y        0.088000   -0.082800   -0.156200
N       -0.911100   -1.734700    1.080900
C       -0.528100   -2.516700    2.090500
C        0.619900   -2.225900    2.850700
C        1.624200   -1.289000    2.553000
N        1.610300   -0.489700    1.468000
H        0.790600   -2.848800    3.720200
C        2.810800   -1.217800    3.491300
H        3.734100   -1.502400    2.974900
H        2.678600   -1.874500    4.352900
H        2.959300   -0.193900    3.850700
C       -1.300300   -3.781000    2.394900
H       -2.378700   -3.602000    2.428600
H       -0.985500   -4.227400    3.340200
H       -1.127700   -4.516900    1.598900
C       -1.945400   -2.069800    0.159300
C        2.760100    0.330000    1.175100
C       -2.017800    2.106400   -0.126200
H       -2.182200    1.072100    0.242600
H       -1.539900    2.659300    0.694700
Si      -3.785500    2.826900   -0.343900
C       -3.626500    4.581400   -1.022600
H       -2.976500    5.199300   -0.391100
H       -4.610000    5.065900   -1.052600
H       -3.223900    4.600200   -2.041800
C       -4.730900    1.724500   -1.549100
H       -4.255500    1.723000   -2.538000
H       -5.761800    2.073700   -1.681500
H       -4.769000    0.687000   -1.199300
C       -4.592600    2.871500    1.361900
H       -4.595900    1.891200    1.849800
H       -5.633800    3.209000    1.294700
H       -4.064300    3.570800    2.021600
C       -3.652300   -1.037600    1.733400
H       -3.137700   -0.068800    1.813700
H       -3.230100   -1.635200    2.549000
C       -2.543600   -2.846600   -2.060100
H       -2.284000   -3.303500   -3.008300
C       -1.563500   -2.668600   -1.073400
C        2.787000    1.671100    1.622000
C        3.798300   -0.211300    0.381600
C       -4.229700   -1.908500   -0.599800
H       -5.268700   -1.647800   -0.432600
C        3.884600    2.461200    1.264600
H        3.940500    3.491800    1.597200
C       -0.138300   -3.187100   -1.252400
H        0.095000   -3.862900   -0.420300
H        0.607000   -2.378000   -1.138400
C        4.878900    0.615500    0.057500
H        5.694500    0.229100   -0.543400
C       -3.286000   -1.677300    0.405000
C        1.644600    2.205900    2.470300
H        1.503600    1.550500    3.339600
H        0.710300    2.118200    1.893400
C       -3.863000   -2.471500   -1.823700
H       -4.614700   -2.627700   -2.591700
C        3.716600   -1.656800   -0.084900
H        3.599000   -2.313000    0.787500
H        2.788300   -1.791100   -0.659500
C        4.922500    1.937700    0.494900
H        5.770700    2.564800    0.235100
C        0.164500   -3.884300   -2.580300
H        1.211200   -4.204000   -2.603700
H       -0.458200   -4.775000   -2.712300
H       -0.007400   -3.222200   -3.436100
C        4.883800   -2.156400   -0.938500
H        5.834000   -2.101500   -0.396700
H        4.722700   -3.202500   -1.219000
H        4.980800   -1.572500   -1.860000
C        1.777100    3.654800    2.945300
H        0.908200    3.931800    3.550800
H        2.670900    3.797500    3.562200
H        1.832400    4.352800    2.102200
C       -5.149700   -0.840300    1.985400
H       -5.307000   -0.395100    2.972600
H       -5.607600   -0.173500    1.247200
H       -5.687300   -1.794400    1.959300
C        0.390500    2.170500   -1.044600
C       -1.110700    2.176900   -1.387300
H        0.724700    3.113200   -0.614200
H       -1.348400    3.092500   -1.945900
H       -1.368400    1.365300   -2.089200
C        1.347200    1.543200   -1.915000
C        2.588100    2.114400   -2.307700
C        1.947600   -0.464100   -3.037100
C        3.456400    1.392800   -3.097000
H        2.816100    3.128700   -1.998700
C        3.126800    0.078100   -3.498500
H        1.659100   -1.484200   -3.274400
H        4.391100    1.839400   -3.424100
H        3.782500   -0.497600   -4.142000
N        1.083400    0.222500   -2.247000

92
Y-1Psi,-1894.723126
Y        0.275100   -0.025400   -0.058500
N       -0.794700   -2.036900   -0.415300
C       -0.369600   -3.298100   -0.580000
C        0.968800   -3.685600   -0.390600
C        2.048400   -2.887300    0.022000
N        1.977300   -1.550400    0.112100
H        1.175500   -4.743000   -0.499200
C        3.322500   -3.590000    0.441400
H        4.200300   -3.189300   -0.073800
H        3.266500   -4.664000    0.255500
H        3.491100   -3.434600    1.514300
C       -1.363500   -4.380200   -0.947400
H       -2.245000   -4.346000   -0.300400
H       -0.916500   -5.373800   -0.880800
H       -1.716700   -4.233700   -1.974000
C       -2.201100   -1.745800   -0.430900
C        3.090800   -0.796000    0.614300
C       -1.740300    1.797200    0.473500
H       -1.986300    0.761100    0.769100
H       -0.833900    2.142500    1.000400
Si      -3.160100    2.811600    1.286300
C       -2.564900    4.595500    1.429000
H       -1.681100    4.671300    2.074600
H       -3.342700    5.239900    1.855300
H       -2.299400    5.007300    0.447600
C       -4.692000    2.681800    0.198300
H       -5.547000    3.183900    0.666200
H       -4.966000    1.635100    0.026900
H       -4.526900    3.151000   -0.778500
C       -3.449300    2.036500    2.983700
H       -3.795000    1.000500    2.880600
H       -4.208900    2.584700    3.552900
H       -2.530400    2.029100    3.584000
C       -2.155000   -1.863600    2.138400
H       -2.710900   -1.337400    2.923100
H       -1.153200   -1.404000    2.125100
C       -4.236200   -1.142200   -1.584500
H       -4.778100   -0.935000   -2.501100
C       -2.875600   -1.468500   -1.645700
C        3.100300   -0.399000    1.973000
C        4.116400   -0.380100   -0.270300
C       -4.228900   -1.313200    0.823400
H       -4.753100   -1.240600    1.773100
C        4.132100    0.439300    2.422300
H        4.155700    0.734300    3.468900
C       -2.145300   -1.541900   -2.975900
H       -2.183000   -2.575100   -3.350200
H       -1.085000   -1.328800   -2.806700
C        5.125500    0.449800    0.225000
H        5.922500    0.765800   -0.443300
C       -2.868700   -1.640900    0.816000
C        2.052600   -0.874400    2.966700
H        2.562100   -1.248200    3.863000
H        1.493800   -1.722500    2.557200
C       -4.913600   -1.078500   -0.367700
H       -5.971300   -0.832200   -0.347900
C        4.144700   -0.815300   -1.722700
H        5.182700   -0.778600   -2.072600
H        3.822100   -1.856700   -1.818100
C        5.136200    0.865500    1.558300
H        5.936200    1.502900    1.923700
C       -2.674900   -0.605300   -4.069800
H       -2.019600   -0.646500   -4.946000
H       -3.679800   -0.881800   -4.404200
H       -2.711000    0.432800   -3.720400
C        3.279700    0.052300   -2.651400
H        3.522900    1.113200   -2.545600
H        3.430800   -0.235500   -3.697500
H        2.211300   -0.071000   -2.436600
C        1.074000    0.229700    3.409100
H        0.337900   -0.152300    4.123900
H        1.603100    1.071000    3.868200
H        0.505900    0.661200    2.566000
C       -1.987400   -3.338500    2.540200
H       -1.572300   -3.414100    3.551300
H       -2.953900   -3.853300    2.530500
H       -1.311500   -3.862800    1.859600
C       -0.367100    1.445700   -1.805400
C       -1.641400    1.976600   -1.070000
H       -0.580000    1.323400   -2.868200
H       -1.757100    3.050200   -1.283000
H       -2.508600    1.473300   -1.507600
C        0.834500    2.271300   -1.576000
C        1.443200    3.125400   -2.515700
C        2.522100    2.780900   -0.009300
C        2.589300    3.825100   -2.163100
H        0.994300    3.237400   -3.497400
C        3.142000    3.659800   -0.883400
H        2.928500    2.573700    0.975500
H        3.055500    4.501600   -2.874300
H        4.038200    4.190500   -0.581600
N        1.404200    2.105000   -0.339900

107
Y-1Psyn,-2220.481717
Y       -1.158000    0.105500    0.227600
N       -1.627800    1.978800   -1.069500
C       -2.323000    2.168400   -2.201800
C       -2.906100    1.132200   -2.953800
C       -2.963800   -0.235400   -2.644200
N       -2.331700   -0.763500   -1.588900
H       -3.444600    1.439100   -3.841700
C       -3.815400   -1.126700   -3.523600
H       -4.542800   -1.679200   -2.917300
H       -3.201800   -1.873300   -4.038800
H       -4.356200   -0.548800   -4.275300
C       -2.576700    3.583400   -2.683900
H       -3.223300    4.109200   -1.972400
H       -3.063400    3.590600   -3.660900
H       -1.651500    4.162600   -2.747900
C       -1.163900    3.129900   -0.338700
C       -2.504000   -2.136500   -1.237600
C        4.954900    0.187100    0.411500
H        4.927700    1.160800    0.917700
H        4.853500   -0.557000    1.213600
Si       6.672800   -0.041800   -0.385600
C        6.796800   -1.827100   -1.008100
H        6.695400   -2.544800   -0.183600
H        7.767200   -2.013400   -1.483300
H        6.022500   -2.056600   -1.750800
C        6.842600    1.164000   -1.832500
H        7.823700    1.070600   -2.313000
H        6.737100    2.203900   -1.499300
H        6.081700    0.980700   -2.601000
C        7.997500    0.287000    0.919300
H        7.936500    1.313600    1.300500
H        9.003400    0.147800    0.505500
H        7.896000   -0.392300    1.774600
C       -3.285600    3.051100    1.113800
H       -3.260000    2.692800    2.151700
H       -3.523200    2.183700    0.486100
C        0.610400    4.689900    0.168500
H        1.584000    5.120200   -0.039500
C        0.112600    3.669100   -0.642400
C       -3.360000   -2.422400   -0.137900
C       -1.767400   -3.163500   -1.872100
C       -1.367900    4.621600    1.550500
H       -1.931000    4.985300    2.406300
C       -3.455700   -3.743800    0.315200
H       -4.107400   -3.988400    1.146600
C        0.906900    3.100300   -1.805600
H        0.378700    3.308000   -2.746200
H        0.895500    2.004800   -1.728000
C       -1.918400   -4.473100   -1.399900
H       -1.376600   -5.276900   -1.891400
C       -1.917200    3.604800    0.754600
C       -4.206600   -1.303000    0.463000
H       -4.749000   -0.802200   -0.348400
H       -3.572400   -0.500400    0.888500
C       -0.120600    5.162100    1.263000
H        0.290400    5.948300    1.889600
C       -0.839100   -2.888500   -3.040900
H       -1.223400   -3.420600   -3.922000
H       -0.858200   -1.823900   -3.288400
C       -2.742600   -4.764900   -0.315300
H       -2.841400   -5.788600    0.033900
C        2.355100    3.579600   -1.934500
H        2.847800    3.067000   -2.767200
H        2.412100    4.655600   -2.130600
H        2.930900    3.373600   -1.024900
C        0.619600   -3.318500   -2.803100
H        0.695600   -4.382100   -2.554600
H        1.215700   -3.143700   -3.705100
H        1.069400   -2.751600   -1.983100
C       -5.186100   -1.713100    1.564700
H       -5.746900   -0.839600    1.911700
H       -5.908600   -2.449400    1.197600
H       -4.668100   -2.146400    2.427500
C       -4.418700    4.081600    0.961400
H       -5.381300    3.644300    1.248800
H       -4.244700    4.958900    1.592800
H       -4.499600    4.429100   -0.074100
C        2.360500   -0.022400   -0.015400
C        3.791200    0.097300   -0.598500
H        1.679000    0.316800   -0.810800
H        3.946900   -0.732100   -1.302000
H        3.808300    1.006500   -1.210900
C        1.925700   -1.433500    0.327100
C        2.829000   -2.464800    0.607400
C        0.144900   -2.877400    0.792600
C        2.365300   -3.719300    0.998200
H        3.892200   -2.288700    0.513400
C        0.992700   -3.928300    1.114500
H       -0.930000   -3.012600    0.846500
H        3.069000   -4.518800    1.210900
H        0.579600   -4.881900    1.424100
N        0.584700   -1.666900    0.390100
C        0.679600    1.070600    1.606100
C        2.131300    0.937300    1.203000
H        0.274800    2.081600    1.555200
H        2.505100    1.921000    0.898200
H        2.782100    0.610300    2.023400
C        0.066700    0.274300    2.629400
C        0.718300   -0.588500    3.556100
C       -2.032100   -0.458800    3.482400
C       -0.025800   -1.317800    4.459300
H        1.801800   -0.626100    3.573200
C       -1.437500   -1.240200    4.450500
H       -3.113600   -0.387800    3.394300
H        0.475200   -1.940300    5.195900
H       -2.039000   -1.782100    5.171700
N       -1.323000    0.250000    2.568200

107
Y-1TSiso,-2220.456232,i-215.54
Y        0.832100    0.336000   -0.349400
N        0.177300    1.796600    1.340600
C        1.053000    2.556700    2.012300
C        2.448800    2.329400    2.053400
C        3.188100    1.184400    1.695700
N        2.690800    0.164300    0.976100
H        3.011700    3.078800    2.596000
C        4.612300    1.095100    2.203600
H        4.704600    0.267800    2.916900
H        4.921500    2.015800    2.701400
H        5.307700    0.881800    1.384800
C        0.535800    3.715800    2.843500
H       -0.103900    4.376300    2.251600
H        1.353100    4.302500    3.266700
H       -0.079800    3.339900    3.668700
C       -1.233700    1.991500    1.575400
C        3.441900   -1.061200    0.877000
C       -3.951300   -0.988900   -1.392900
H       -3.995700   -0.054100   -1.966100
H       -3.574500   -1.754100   -2.085500
Si      -5.737300   -1.458500   -0.911700
C       -5.716400   -3.212400   -0.197500
H       -5.366400   -3.940100   -0.940900
H       -6.720000   -3.524100    0.115400
H       -5.063800   -3.289600    0.681100
C       -6.347100   -0.230300    0.391700
H       -7.372500   -0.457600    0.706200
H       -6.337500    0.795400    0.002700
H       -5.710600   -0.249100    1.284100
C       -6.822900   -1.393200   -2.455500
H       -6.842100   -0.385500   -2.888000
H       -7.857600   -1.672600   -2.223900
H       -6.461100   -2.081300   -3.229300
C       -1.331300    3.742100   -0.286100
H       -0.420500    3.258500   -0.648100
H       -0.986200    4.667200    0.199800
C       -3.215900    1.358900    2.807800
H       -3.702200    0.791200    3.593300
C       -1.837500    1.235100    2.608600
C        4.333300   -1.267800   -0.199500
C        3.227100   -2.075800    1.838200
C       -3.374500    2.942500    0.993100
H       -3.981600    3.602800    0.382700
C        5.005300   -2.494800   -0.292900
H        5.704200   -2.651600   -1.111000
C       -0.974900    0.331400    3.473900
H       -0.236600    0.946900    4.007500
H       -0.370600   -0.311600    2.821900
C        3.915700   -3.286100    1.701700
H        3.758700   -4.065800    2.443300
C       -1.993600    2.860700    0.761300
C        4.573000   -0.226000   -1.275500
H        5.652700   -0.065500   -1.388900
H        4.148600    0.739000   -0.980300
C       -3.981800    2.203300    2.003900
H       -5.052700    2.281100    2.165200
C        2.260500   -1.912200    2.995400
H        2.757000   -2.237100    3.918500
H        1.999200   -0.859300    3.133300
C        4.801300   -3.501500    0.647100
H        5.336900   -4.442900    0.565600
C       -1.719400   -0.544100    4.483600
H       -1.008400   -1.162300    5.040800
H       -2.272900    0.056200    5.213500
H       -2.430100   -1.214500    3.986500
C        0.975100   -2.739800    2.808200
H        1.208400   -3.801300    2.671300
H        0.319200   -2.645400    3.679400
H        0.419400   -2.412900    1.923300
C        3.992200   -0.650400   -2.636700
H        4.159400    0.121400   -3.393500
H        4.449500   -1.582100   -2.985800
H        2.910300   -0.829200   -2.575500
C       -2.205200    4.126900   -1.488000
H       -1.602400    4.651400   -2.236900
H       -2.646700    3.244600   -1.966300
H       -3.025600    4.793800   -1.205700
C       -1.514600   -0.879600   -0.321500
C       -3.034200   -0.819600   -0.160400
H       -1.121300   -0.523600    0.646300
H       -3.295200   -1.580200    0.594300
H       -3.271100    0.137600    0.311100
C       -0.845200   -2.130200   -0.685700
C       -1.468200   -3.336600   -1.052600
C        1.275000   -3.115100   -0.973600
C       -0.681200   -4.438500   -1.364900
H       -2.548800   -3.411100   -1.045500
C        0.716600   -4.335900   -1.321300
H        2.349400   -2.974400   -0.916000
H       -1.150700   -5.383100   -1.625200
H        1.354500   -5.183300   -1.546600
N        0.520400   -2.037900   -0.683700
C        0.028700    0.299300   -2.936000
C       -1.159300    0.392700   -2.181000
H        0.092400   -0.505700   -3.662800
H       -1.448800    1.343400   -1.734100
H       -1.994400   -0.187600   -2.536000
C        1.054700    1.315700   -3.027900
C        1.770600    1.587100   -4.219900
C        2.249900    3.026900   -1.917600
C        2.686800    2.621000   -4.236800
H        1.560000    1.004600   -5.110800
C        2.927900    3.375900   -3.068100
H        2.418300    3.527000   -0.967400
H        3.217400    2.860000   -5.154000
H        3.636200    4.196600   -3.062700
N        1.351900    2.014000   -1.890200

92
Y-1TSre,-1894.686378,i-335.87
Y        0.058000    0.219400    0.073800
N        1.104700   -1.107300   -1.484600
C        0.824900   -1.477000   -2.739400
C       -0.367800   -1.106200   -3.383300
C       -1.489600   -0.472000   -2.819500
N       -1.534600    0.001500   -1.562400
H       -0.471600   -1.424400   -4.413200
C       -2.728700   -0.358300   -3.683100
H       -3.567200   -0.892700   -3.222400
H       -2.561400   -0.769100   -4.680200
H       -3.040000    0.686400   -3.783300
C        1.798700   -2.361000   -3.488300
H        2.812800   -1.950300   -3.454800
H        1.505300   -2.488000   -4.532000
H        1.848000   -3.352600   -3.023300
C        2.219800   -1.650800   -0.767300
C       -2.781900    0.489200   -1.031300
C        0.839400    2.589200    0.263700
H        1.274200    2.044200   -0.613400
H        0.185400    3.339300   -0.191500
Si       2.385000    3.379700    1.060100
C        1.874000    4.677500    2.331200
H        1.217900    5.435800    1.886200
H        2.760200    5.197700    2.714000
H        1.353800    4.243800    3.192600
C        3.356200    1.977900    1.886700
H        2.823400    1.557800    2.749100
H        4.323800    2.341000    2.253800
H        3.563100    1.152800    1.193800
C        3.415200    4.177200   -0.306100
H        3.715300    3.449400   -1.068600
H        4.330400    4.621500    0.104200
H        2.855500    4.976200   -0.807200
C        3.644800    0.283500   -1.604100
H        2.918200    1.061200   -1.330400
H        3.378900    0.019300   -2.635000
C        3.079000   -3.299900    0.778500
H        2.969100   -4.217900    1.345700
C        2.031200   -2.851000   -0.032500
C       -3.115600    1.858300   -1.128200
C       -3.594500   -0.422700   -0.312700
C        4.460400   -1.429000    0.110600
H        5.409800   -0.908600    0.167200
C       -4.272200    2.301700   -0.472100
H       -4.554800    3.347800   -0.528800
C        0.723000   -3.617500   -0.166600
H        0.540000   -3.822800   -1.228600
H       -0.112400   -2.968000    0.130600
C       -4.738000    0.066700    0.322500
H       -5.381400   -0.608500    0.876000
C        3.445200   -0.940500   -0.721500
C       -2.260200    2.823100   -1.932800
H       -2.632100    2.856200   -2.967400
H       -1.242900    2.423800   -2.012300
C        4.276800   -2.589400    0.859800
H        5.077800   -2.952500    1.497100
C       -3.195000   -1.889400   -0.241400
H       -2.990900   -2.254800   -1.255800
H       -2.231300   -1.974600    0.283700
C       -5.072300    1.420500    0.250100
H       -5.965500    1.785000    0.749400
C        0.623400   -4.929100    0.615300
H       -0.349900   -5.396000    0.434400
H        1.396900   -5.641700    0.309900
H        0.717000   -4.770200    1.695300
C       -4.191900   -2.827800    0.441400
H       -5.168200   -2.808800   -0.054900
H       -3.819200   -3.856700    0.407900
H       -4.338100   -2.562700    1.493900
C       -2.202300    4.257100   -1.387100
H       -1.461800    4.844000   -1.940900
H       -3.161900    4.773800   -1.483300
H       -1.928000    4.268200   -0.325400
C        5.045000    0.901800   -1.590700
H        5.087400    1.744700   -2.287600
H        5.316700    1.278600   -0.598800
H        5.805300    0.176800   -1.900000
C       -1.425000    1.215800    1.907100
C       -0.317800    2.120800    1.920700
H       -2.415000    1.609800    1.699100
H       -0.577100    3.172400    1.955100
H        0.504300    1.861200    2.584900
C       -1.333500   -0.124200    2.426100
C       -2.400300   -0.795100    3.076200
C        0.054800   -2.011800    2.744300
C       -2.184800   -2.055100    3.596300
H       -3.352100   -0.287100    3.186300
C       -0.921200   -2.672200    3.460200
H        1.027700   -2.451200    2.549200
H       -2.982300   -2.567100    4.127300
H       -0.723700   -3.650000    3.884800
N       -0.149800   -0.787000    2.197000

92
Y-1TSsi,-1894.688146,i-288.65
Y        0.168800    0.350700    0.024900
N        0.676700   -1.379700   -1.344100
C        0.383600   -1.591200   -2.633300
C       -0.528700   -0.793300   -3.349100
C       -1.476600    0.119400   -2.839600
N       -1.514800    0.518100   -1.557900
H       -0.613400   -1.012500   -4.406600
C       -2.545700    0.607500   -3.795300
H       -3.484600    0.067500   -3.627000
H       -2.249500    0.450800   -4.834700
H       -2.755200    1.670400   -3.638500
C        1.037500   -2.751800   -3.347300
H        2.126400   -2.640400   -3.352800
H        0.689700   -2.842600   -4.377800
H        0.819600   -3.687900   -2.819800
C        1.482200   -2.274600   -0.560700
C       -2.718700    1.102800   -1.032500
C        2.021100    1.879900    0.077800
H        2.416700    1.244300   -0.736600
H        1.182900    2.489700   -0.328900
Si       3.373300    3.174100    0.425700
C        2.894900    4.186900    1.947700
H        1.874300    4.580500    1.859800
H        3.567500    5.045600    2.058900
H        2.953500    3.605600    2.874800
C        5.021800    2.285400    0.680400
H        5.821900    3.012100    0.865700
H        5.302000    1.712600   -0.212400
H        5.009400    1.594400    1.532000
C        3.474200    4.302500   -1.085700
H        3.710800    3.736400   -1.995000
H        4.252400    5.064900   -0.957600
H        2.524900    4.826400   -1.255400
C        3.644200   -1.139000   -1.370400
H        4.129300   -0.374400   -0.747900
H        2.949400   -0.609900   -2.030200
C        1.556500   -3.946000    1.187700
H        1.067500   -4.673300    1.826300
C        0.808500   -3.216700    0.261800
C       -2.761000    2.479300   -0.707300
C       -3.831600    0.264700   -0.757600
C        3.585700   -2.841600    0.484000
H        4.660200   -2.705500    0.574300
C       -3.919700    2.998900   -0.113400
H       -3.962500    4.059300    0.122100
C       -0.696800   -3.390300    0.123500
H       -0.934700   -3.595000   -0.928900
H       -1.195900   -2.432400    0.332600
C       -4.970600    0.834600   -0.179500
H       -5.836500    0.207400    0.013800
C        2.881200   -2.096900   -0.473400
C       -1.608800    3.427400   -0.990400
H       -1.970300    4.252300   -1.617500
H       -0.841600    2.922300   -1.589400
C        2.935100   -3.750900    1.310700
H        3.499100   -4.319300    2.044600
C       -3.831600   -1.221300   -1.079600
H       -4.551900   -1.406700   -1.888900
H       -2.855400   -1.524900   -1.465100
C       -5.021000    2.189300    0.147400
H       -5.918000    2.611900    0.590300
C       -1.331700   -4.464100    1.008500
H       -2.406500   -4.520800    0.814200
H       -0.903600   -5.453300    0.814800
H       -1.199200   -4.235400    2.071900
C       -4.190800   -2.121800    0.114100
H       -5.190100   -1.906600    0.505700
H       -4.175900   -3.174000   -0.189200
H       -3.478900   -1.991200    0.935600
C       -0.988200    4.025900    0.287600
H       -0.122700    4.654000    0.048700
H       -1.714400    4.644100    0.824500
H       -0.663300    3.248500    0.992900
C        4.723700   -1.827800   -2.225100
H        5.225500   -1.097300   -2.868400
H        5.486100   -2.304000   -1.600600
H        4.291200   -2.604800   -2.864400
C        1.213300   -0.314900    2.254500
C        1.818700    0.952400    2.065200
H        1.854200   -1.191900    2.297500
H        1.317600    1.834500    2.455800
H        2.897000    0.977700    2.147800
C       -0.176700   -0.483200    2.637600
C       -0.637700   -1.498900    3.505600
C       -2.376500    0.346300    2.408500
C       -1.977700   -1.526800    3.851800
H        0.072300   -2.207400    3.918900
C       -2.865100   -0.569200    3.322100
H       -3.019100    1.062700    1.906900
H       -2.343300   -2.279700    4.544300
H       -3.915300   -0.565300    3.590900
N       -1.072100    0.371600    2.047800

107
Y-1TSsyn,-2220.438479,i-227.23
Y       -0.775100    0.312100    0.161400
N       -0.788000    2.210200   -1.117100
C       -1.313300    2.572800   -2.292700
C       -2.023600    1.677400   -3.107100
C       -2.466400    0.382700   -2.776300
N       -2.156000   -0.241800   -1.629600
H       -2.360400    2.065300   -4.060600
C       -3.396500   -0.299100   -3.760000
H       -4.363100   -0.509300   -3.287900
H       -2.992600   -1.262300   -4.085800
H       -3.569800    0.320300   -4.641600
C       -1.215800    4.015900   -2.735600
H       -1.867800    4.639200   -2.112600
H       -1.523300    4.137300   -3.776200
H       -0.201000    4.406100   -2.617700
C       -0.285000    3.172900   -0.180900
C       -2.739600   -1.526000   -1.350800
C        4.582900   -0.521900    0.340500
H        4.537200    0.418700    0.903400
H        4.437000   -1.318600    1.082500
Si       6.344700   -0.688900   -0.372600
C        6.527000   -2.404600   -1.150900
H        6.369500   -3.197700   -0.408900
H        7.531300   -2.543300   -1.568700
H        5.810500   -2.561700   -1.966500
C        6.595500    0.652000   -1.684600
H        7.607300    0.611900   -2.104800
H        6.453500    1.654200   -1.261600
H        5.890400    0.537300   -2.517200
C        7.582700   -0.473300    1.037900
H        7.487900    0.513900    1.506300
H        8.613900   -0.569500    0.677400
H        7.435200   -1.228600    1.819500
C       -2.653300    3.385600    0.820800
H       -2.932000    2.931000    1.781000
H       -2.911900    2.660900    0.041200
C        1.592300    4.247200    0.900200
H        2.647700    4.491600    0.946400
C        1.102800    3.478800   -0.158500
C       -3.899400   -1.570300   -0.539800
C       -2.110000   -2.707300   -1.808200
C       -0.614200    4.422800    1.866900
H       -1.271000    4.787900    2.652300
C       -4.410400   -2.823000   -0.179200
H       -5.301200   -2.889600    0.436000
C        2.005700    2.984400   -1.276500
H        1.733900    3.505000   -2.205100
H        1.778200    1.931600   -1.476900
C       -2.669200   -3.935000   -1.436900
H       -2.208100   -4.857900   -1.771600
C       -1.157900    3.659400    0.823500
C       -4.579700   -0.268900   -0.136900
H       -4.793000    0.309800   -1.045500
H       -3.873300    0.365600    0.420600
C        0.745500    4.708300    1.912300
H        1.152200    5.293200    2.732000
C       -0.858200   -2.627400   -2.665100
H       -1.142800   -2.409600   -3.704600
H       -0.271700   -1.759100   -2.344900
C       -3.802000   -3.995500   -0.626600
H       -4.216900   -4.959900   -0.347600
C        3.511200    3.144400   -1.046800
H        4.067600    2.718300   -1.887200
H        3.802000    4.196600   -0.962000
H        3.838500    2.628200   -0.136900
C        0.043500   -3.866400   -2.645000
H       -0.439300   -4.736500   -3.101800
H        0.959500   -3.668800   -3.211400
H        0.327500   -4.132100   -1.621500
C       -5.867300   -0.404200    0.679600
H       -6.270100    0.586200    0.913900
H       -6.635400   -0.954200    0.125800
H       -5.701500   -0.930400    1.627100
C       -3.495600    4.656100    0.603900
H       -4.564300    4.416500    0.622000
H       -3.302100    5.399400    1.384000
H       -3.268100    5.120800   -0.361300
C        2.022400   -0.657600   -0.284700
C        3.475600   -0.551500   -0.736200
H        1.372300   -0.163200   -1.023000
H        3.671500   -1.387200   -1.428900
H        3.572900    0.351800   -1.346500
C        1.468900   -1.898100    0.185400
C        2.218700   -3.042700    0.550900
C       -0.500600   -2.965800    0.935500
C        1.578200   -4.130900    1.119500
H        3.284900   -3.067100    0.361800
C        0.188600   -4.098900    1.333300
H       -1.578200   -2.892100    1.049200
H        2.150200   -5.014300    1.389600
H       -0.340700   -4.937600    1.770900
N        0.109400   -1.897800    0.385600
C        0.635800    0.775600    2.246500
C        1.904900    0.406600    1.797300
H        0.328000    1.812700    2.107100
H        2.580900    1.195800    1.493700
H        2.378400   -0.498900    2.157200
C       -0.358200   -0.083000    2.869800
C       -0.099200   -1.101700    3.811100
C       -2.662900   -0.566500    2.956500
C       -1.157700   -1.823000    4.335100
H        0.920900   -1.276200    4.135900
C       -2.474500   -1.535900    3.925100
H       -3.651500   -0.332800    2.574900
H       -0.976100   -2.591900    5.080600
H       -3.323600   -2.066000    4.341900
N       -1.639400    0.128800    2.409700

83
Y-2Ciso,-3744.302509
Y        0.417700    0.082800    0.265500
N       -0.161100   -2.160300    0.324300
C        0.654700   -3.176200    0.657200
C        2.056800   -3.101000    0.598000
C        2.868400   -2.124800   -0.015300
N        2.427500   -0.912100   -0.379800
H        2.576200   -3.998000    0.911400
C        4.304800   -2.508600   -0.301300
H        4.481100   -2.507900   -1.383300
H        4.535500   -3.504600    0.080100
H        5.002400   -1.791600    0.143600
C        0.053100   -4.495800    1.092700
H       -0.758200   -4.341000    1.811800
H        0.806200   -5.145200    1.543100
H       -0.370200   -5.019500    0.228100
C       -1.545800   -2.421900    0.176500
C        3.287700   -0.086700   -1.153600
C       -3.522800    1.334100   -0.035600
H       -3.298000    0.739900    0.860300
H       -3.037100    2.307500    0.124300
Si      -5.391800    1.683300   -0.122000
C       -5.691700    2.934100   -1.511100
H       -5.130500    3.861500   -1.338200
H       -6.752200    3.202700   -1.584800
H       -5.386600    2.535400   -2.486300
C       -6.356200    0.093000   -0.476100
H       -7.415700    0.310700   -0.655400
H       -6.301100   -0.603700    0.368400
H       -5.967100   -0.423400   -1.361600
C       -5.934500    2.410100    1.538300
H       -5.748500    1.708300    2.361100
H       -7.005500    2.645500    1.542000
H       -5.393700    3.337800    1.763900
C       -3.443200   -3.269800   -1.121000
H       -3.806800   -3.760600   -2.017000
C       -2.074900   -3.049100   -0.969200
C        4.212700    0.799500   -0.571600
C        3.188500   -0.062700   -2.559500
C       -3.848200   -2.194600    1.008200
H       -4.523300   -1.840200    1.778500
C        5.024000    1.639400   -1.334400
H        5.734200    2.293800   -0.841300
C        3.980300    0.776700   -3.340100
H        3.871500    0.761700   -4.418800
C       -2.479200   -1.989100    1.134500
C       -4.325900   -2.849300   -0.127000
H       -5.391800   -3.011200   -0.246000
C        4.902900    1.622100   -2.723200
H        5.527500    2.272300   -3.327400
C       -1.393100    0.632100   -1.316000
C       -2.916300    0.638200   -1.274100
H       -0.991700   -0.157100   -1.972400
H       -3.320400    1.100000   -2.191100
H       -3.265800   -0.398900   -1.296000
C       -0.688600    1.880500   -1.540800
C       -1.267500    3.152400   -1.794900
C        1.459000    2.878100   -1.527400
C       -0.450100    4.258300   -1.943300
H       -2.341100    3.235300   -1.917400
C        0.947400    4.129700   -1.820200
H        2.524800    2.713900   -1.404000
H       -0.886200    5.226500   -2.175600
H        1.609000    4.978300   -1.954800
N        0.676000    1.790100   -1.369900
C        0.653500    2.790600    2.156000
C       -0.625600    2.659800    1.765000
H        1.203700    3.696800    1.910100
H       -1.247000    1.820000    2.074200
H       -1.106600    3.421700    1.162100
C        1.377500    1.765500    2.933700
C        2.253200    2.096300    3.972100
C        1.763900   -0.510100    3.270700
C        2.870900    1.073000    4.688100
H        2.427100    3.138500    4.219000
C        2.616000   -0.256300    4.339300
H        1.574500   -1.522900    2.925000
H        3.543800    1.308100    5.507100
H        3.082100   -1.079300    4.869800
N        1.160500    0.475200    2.578600
Cl      -0.985300   -3.549700   -2.243500
Cl      -1.871600   -1.107500    2.543400
Cl       2.027600   -1.111200   -3.340300
Cl       4.355600    0.858900    1.183000

83
Y-2Csyn,-3744.297767
Y        0.566600   -0.057800    0.016500
N        0.130400   -1.753200   -1.543400
C        0.907500   -2.358300   -2.450000
C        2.269000   -2.048600   -2.621700
C        3.027900   -1.012800   -2.055700
N        2.571600   -0.156700   -1.119600
H        2.785500   -2.643000   -3.364500
C        4.440400   -0.833100   -2.567900
H        5.154900   -0.816400   -1.737600
H        4.531800    0.122200   -3.097800
H        4.721700   -1.633000   -3.254500
C        0.300700   -3.396300   -3.366800
H       -0.082100   -4.247200   -2.793400
H        1.027200   -3.767000   -4.091500
H       -0.544200   -2.962800   -3.914900
C       -1.248000   -2.059800   -1.450100
C        3.380800    0.957500   -0.762300
C       -2.857700    1.921800    0.123700
H       -2.741500    0.914000   -0.301400
H       -2.834300    1.787100    1.213900
Si      -4.589500    2.528400   -0.371400
C       -4.946400    4.194800    0.446100
H       -4.887500    4.124000    1.539500
H       -5.949500    4.558200    0.193200
H       -4.228900    4.958400    0.122200
C       -4.675900    2.687600   -2.253900
H       -5.683300    2.963100   -2.587700
H       -4.401500    1.750700   -2.753900
H       -3.986800    3.460700   -2.614900
C       -5.823800    1.223000    0.236800
H       -5.558800    0.223300   -0.130700
H       -6.844700    1.440600   -0.098400
H       -5.845400    1.178800    1.333500
C       -3.583000   -1.370200   -1.808900
H       -4.284900   -0.673300   -2.252300
C       -2.213900   -1.187400   -2.001300
C        4.224100    0.939400    0.363700
C        3.290300    2.181000   -1.456800
C       -3.109300   -3.347700   -0.498100
H       -3.444500   -4.199800    0.082800
C        4.930500    2.059800    0.789400
H        5.570600    1.994500    1.662200
C        3.985000    3.318200   -1.048900
H        3.884000    4.238400   -1.613500
C       -1.745000   -3.150000   -0.700100
C       -4.025400   -2.450900   -1.048400
H       -5.088800   -2.600200   -0.891000
C        4.802500    3.253000    0.078300
H        5.347400    4.134100    0.401400
C       -0.309600    2.209100    0.083200
C       -1.661000    2.783600   -0.326500
H        0.516700    2.595500   -0.533400
H       -1.788900    3.813400    0.047200
H       -1.674500    2.864000   -1.419500
C        0.076200    2.214000    1.492100
C       -0.621700    2.826000    2.562400
C        1.663100    1.364000    3.029200
C       -0.124400    2.724500    3.850300
H       -1.510600    3.410300    2.354300
C        1.053100    1.994200    4.099100
H        2.556000    0.757300    3.154300
H       -0.633600    3.226200    4.669000
H        1.471900    1.917600    5.096600
N        1.184200    1.443300    1.770400
C       -2.149500   -1.006800    2.150000
C       -3.141800   -0.586900    2.943600
H       -2.201600   -0.770400    1.088500
H       -3.977700   -0.029000    2.534500
H       -3.151100   -0.769700    4.014800
C       -0.974800   -1.778400    2.584800
C       -1.006800   -2.642200    3.688300
C        1.250900   -2.356000    2.182200
C        0.132700   -3.357000    4.040600
H       -1.930300   -2.765400    4.242500
C        1.290300   -3.215700    3.271300
H        2.124900   -2.229800    1.548100
H        0.114200   -4.030500    4.892200
H        2.196100   -3.767400    3.497300
N        0.156600   -1.643700    1.845400
Cl      -1.667400    0.170500   -2.971300
Cl      -0.620600   -4.302900   -0.009700
Cl       2.267800    2.275500   -2.879500
Cl       4.389900   -0.558400    1.275900

83
Y-2Piso,-3744.313239
Y        0.990300   -0.763600   -0.065300
N        0.480800    0.549100   -1.951100
C        1.395800    0.756200   -2.906500
C        2.782900    0.518100   -2.742400
C        3.550100    0.435500   -1.570400
N        3.017800    0.301900   -0.336100
H        3.362400    0.590300   -3.654400
C        5.054100    0.521300   -1.716800
H        5.405800    1.521300   -1.439500
H        5.362000    0.331900   -2.747000
H        5.552400   -0.199500   -1.060000
C        0.954500    1.316800   -4.241500
H        0.135600    0.726800   -4.665500
H        1.777400    1.344900   -4.957500
H        0.586300    2.340800   -4.105600
C       -0.833100    1.054900   -2.144300
C        3.804700    0.525500    0.811300
C       -4.499700   -0.867500    1.575900
H       -4.558200   -1.962100    1.623400
H       -4.146700   -0.552400    2.567200
Si      -6.239100   -0.133800    1.305600
C       -6.118200    1.736300    1.599800
H       -5.828300    1.961000    2.634300
H       -7.081200    2.228500    1.419100
H       -5.382700    2.206800    0.934600
C       -6.758600   -0.452100   -0.486300
H       -7.749600   -0.031500   -0.693900
H       -6.802400   -1.525300   -0.708400
H       -6.051000    0.005100   -1.189600
C       -7.458600   -0.912500    2.516400
H       -7.539900   -1.994700    2.358800
H       -8.461500   -0.484800    2.399300
H       -7.149400   -0.750000    3.556100
C       -2.492300    2.822100   -1.773200
H       -2.718700    3.817700   -1.408100
C       -1.187400    2.338200   -1.682600
C        4.090000   -0.530000    1.699600
C        4.234000    1.808000    1.218300
C       -3.172200    0.749300   -2.818400
H       -3.932600    0.118300   -3.264600
C        4.791600   -0.361100    2.888000
H        4.991000   -1.213600    3.527500
C        4.945700    2.004300    2.401500
H        5.265200    3.005600    2.669000
C       -1.864000    0.280200   -2.711400
C       -3.482500    2.023000   -2.343300
H       -4.499600    2.394100   -2.420200
C        5.229100    0.918800    3.230100
H        5.783500    1.071500    4.150300
C       -2.010400   -0.558600    0.762900
C       -3.521900   -0.442200    0.460200
H       -1.546100   -0.514000   -0.236500
H       -3.712800    0.588100    0.137100
H       -3.720400   -1.060100   -0.423100
C       -1.436000    0.605000    1.545200
C       -2.182200    1.491000    2.327400
C        0.528100    1.771200    2.078800
C       -1.537900    2.524600    3.005400
H       -3.257000    1.387300    2.391900
C       -0.154200    2.668000    2.888000
H        1.598500    1.857400    1.920000
H       -2.113700    3.218100    3.611400
H        0.381400    3.465700    3.390800
N       -0.092800    0.765400    1.431000
C       -0.162100   -2.328100    1.545600
C       -1.644800   -1.945400    1.383300
H        0.122000   -2.498300    2.583800
H       -2.150800   -2.684800    0.748900
H       -2.124100   -1.997200    2.365900
C        0.390000   -3.302000    0.639800
C        1.075900   -4.494500    1.001600
C        0.834300   -3.767300   -1.648500
C        1.582100   -5.318600    0.015900
H        1.146100   -4.761200    2.051400
C        1.439000   -4.969900   -1.346400
H        0.727600   -3.415600   -2.671700
H        2.071600   -6.250400    0.285700
H        1.804400   -5.617900   -2.135300
N        0.355800   -2.932100   -0.692200
Cl       0.052800    3.367000   -0.995000
Cl      -1.498000   -1.334100   -3.294900
Cl       3.825500    3.199100    0.236100
Cl       3.493500   -2.144600    1.276500

68
Y-2Psi,-3418.543489
Y       -0.379400    0.199000   -0.830500
N        0.075500    2.277500    0.034400
C       -0.754800    3.290600    0.332200
C       -2.158400    3.204800    0.238200
C       -2.972700    2.087200    0.005400
N       -2.468400    0.860100   -0.227800
H       -2.689300    4.130900    0.420300
C       -4.470100    2.290300    0.003900
H       -4.942600    1.697100   -0.786100
H       -4.722900    3.341400   -0.148800
H       -4.903000    1.973400    0.958700
C       -0.162000    4.604700    0.785100
H        0.307000    4.483700    1.768500
H       -0.922600    5.383000    0.864000
H        0.615500    4.940100    0.089800
C        1.472500    2.412200    0.243300
C       -3.263700   -0.295600   -0.340800
C        3.486400   -1.413100   -1.459300
H        3.495200   -1.980200   -2.399700
H        4.178600   -0.570300   -1.600000
Si       4.171200   -2.494400   -0.032100
C        3.693600   -1.667600    1.604100
H        4.044000   -0.628700    1.641500
H        4.138100   -2.198600    2.454200
H        2.606900   -1.656400    1.752500
C        3.467900   -4.246600   -0.103900
H        2.396600   -4.262800    0.123300
H        3.971000   -4.892500    0.626000
H        3.612300   -4.695500   -1.094200
C        6.049800   -2.542700   -0.221600
H        6.343600   -2.975900   -1.185400
H        6.510100   -3.151000    0.566100
H        6.486000   -1.538000   -0.162200
C        3.728600    2.644500   -0.697800
H        4.359800    2.825700   -1.560600
C        2.344100    2.638700   -0.840100
C       -3.920600   -0.920600    0.745300
C       -3.267500   -1.020200   -1.553700
C        3.454000    2.174200    1.663300
H        3.874300    1.984700    2.644500
C       -4.575000   -2.141600    0.598800
H       -5.072600   -2.580400    1.456600
C       -3.902700   -2.244600   -1.724100
H       -3.876000   -2.746400   -2.684700
C        2.069900    2.168800    1.497300
C        4.278400    2.414100    0.563800
H        5.356300    2.417200    0.689800
C       -4.570800   -2.797900   -0.632800
H       -5.081400   -3.749300   -0.739700
C        0.942300   -1.875400   -1.234400
C        2.070400   -0.849200   -1.218200
H        1.001400   -2.606300   -2.037100
H        1.904900   -0.057200   -1.992700
H        2.096800   -0.321200   -0.249200
C        0.263800   -2.285300   -0.053700
C       -0.270900   -3.587600    0.188700
C       -0.636400   -1.556900    2.035700
C       -0.916300   -3.843700    1.376400
H       -0.107300   -4.367300   -0.548300
C       -1.083700   -2.819400    2.344000
H       -0.778900   -0.709000    2.697400
H       -1.282900   -4.844900    1.585700
H       -1.568700   -3.014500    3.293400
N       -0.015700   -1.276400    0.858600
Cl       1.646200    2.874700   -2.441400
Cl       1.046900    1.833600    2.877200
Cl      -3.867700   -0.176200    2.323900
Cl      -2.382200   -0.322300   -2.943700

101
Y-2Psyn,-3061.031868
Y        0.624900   -0.224000    0.092500
N        0.634500    1.298100   -1.734600
C        1.574800    1.381500   -2.692300
C        2.813200    0.713300   -2.652900
C        3.457000    0.046000   -1.584500
N        2.829400   -0.375400   -0.484500
H        3.451600    0.895600   -3.510000
C        4.951700   -0.148100   -1.747100
H        5.448200    0.824200   -1.832100
H        5.155800   -0.695400   -2.673800
H        5.393700   -0.693300   -0.912900
C        1.329500    2.300500   -3.871500
H        0.391600    2.047100   -4.376000
H        2.141500    2.250600   -4.598700
H        1.245000    3.337200   -3.524000
C       -0.472100    2.182800   -1.757300
C        3.540700   -0.795300    0.698300
C       -3.819400    0.130100    1.026000
H       -3.352500    0.106200    2.017800
H       -3.966400    1.194500    0.792200
Si      -5.562500   -0.646300    1.146000
C       -6.163600   -1.055100   -0.602700
H       -6.169400   -0.162400   -1.240600
H       -7.184200   -1.455100   -0.587600
H       -5.525000   -1.803500   -1.088800
C       -5.534200   -2.212300    2.211000
H       -4.936800   -3.017600    1.767900
H       -6.550400   -2.599500    2.354200
H       -5.120800   -2.003700    3.205700
C       -6.696600    0.631200    1.953000
H       -6.332700    0.912900    2.948900
H       -7.714100    0.240500    2.072900
H       -6.761200    1.546100    1.351600
C       -1.552300    4.207500   -0.866500
H       -1.472600    5.119300   -0.284700
C       -0.439900    3.382700   -1.014200
C        3.755600   -2.169500    0.991800
C        3.932000    0.215500    1.621700
C       -2.820700    2.695500   -2.261800
H       -3.737700    2.421500   -2.771600
C        4.355500   -2.486000    2.219600
H        4.533600   -3.531800    2.456900
C        4.525900   -0.168600    2.829600
H        4.840300    0.595300    3.534300
C       -1.693000    1.886700   -2.398500
C        3.375100   -3.370700    0.115900
H        4.021100   -4.184000    0.469800
C       -2.750500    3.850200   -1.484200
H       -3.625200    4.483500   -1.375800
C        3.767000    1.706200    1.329100
H        3.179500    1.823800    0.413100
C        4.734600   -1.508600    3.134300
H        5.201600   -1.791500    4.073200
C        5.135500    2.371000    1.080300
H        5.681300    1.874900    0.272000
H        5.005500    3.425200    0.810100
H        5.760700    2.327400    1.979400
C        1.931200   -3.834400    0.392200
H        1.723500   -4.772200   -0.136900
H        1.764400   -3.995100    1.462100
H        1.189300   -3.104000    0.055000
C        3.009100    2.437400    2.453300
H        2.039500    1.969900    2.654100
H        3.576800    2.440200    3.389900
H        2.830800    3.481100    2.172100
C        3.646900   -3.260900   -1.392400
H        2.973900   -2.559900   -1.889000
H        4.676200   -2.948500   -1.591000
H        3.502800   -4.243500   -1.855900
C       -2.468700   -1.932300    0.143700
C       -2.870700   -0.447700   -0.033900
H       -3.396500   -2.516000    0.128700
H       -1.965800    0.181000   -0.071900
H       -3.319800   -0.332900   -1.027100
C       -1.677400   -2.394400   -1.062000
C       -2.159600   -3.409400   -1.896700
C        0.171300   -2.119600   -2.472200
C       -1.447200   -3.779700   -3.034400
H       -3.097800   -3.896200   -1.651300
C       -0.256100   -3.115400   -3.337000
H        1.077600   -1.555000   -2.679100
H       -1.821300   -4.566300   -3.683100
H        0.323200   -3.355300   -4.221900
N       -0.506000   -1.777600   -1.354900
C       -0.493000   -1.473000    1.857500
C       -1.767600   -2.267900    1.495300
H        0.116500   -2.116400    2.508200
H       -1.504600   -3.332500    1.457000
H       -2.541500   -2.182800    2.274200
C       -0.768300   -0.198800    2.608400
C       -1.308700   -0.103400    3.902300
C       -0.669600    2.152400    2.477800
C       -1.540200    1.145400    4.468600
H       -1.551600   -1.016800    4.436200
C       -1.228600    2.299600    3.738100
H       -0.379700    3.009200    1.880400
H       -1.963700    1.227700    5.466000
H       -1.403400    3.290200    4.144100
N       -0.435700    0.940300    1.934700
Cl       1.074100    3.862400   -0.256100
Cl      -1.806700    0.472000   -3.429300

83
Y-2Psyn-3744.310241
Y       -1.032100    0.088400   -0.059600
N       -0.814900    2.416700   -0.059400
C       -1.720200    3.400900   -0.224300
C       -3.098800    3.192500   -0.388500
C       -3.820500    1.993700   -0.481800
N       -3.265200    0.788500   -0.281900
H       -3.682100    4.091200   -0.541200
C       -5.276200    2.090700   -0.886000
H       -5.932900    1.778700   -0.067800
H       -5.480500    1.434700   -1.740100
H       -5.542300    3.111100   -1.166200
C       -1.242000    4.836800   -0.299700
H       -0.782300    5.144600    0.645000
H       -2.066500    5.518100   -0.514600
H       -0.486200    4.951100   -1.085000
C        0.555400    2.782000   -0.010200
C       -4.017600   -0.383200   -0.495400
C        4.929400   -1.029400    0.508300
H        4.822900   -0.535700    1.483100
H        4.760300   -2.097900    0.701400
Si       6.735200   -0.787100   -0.059900
C        7.019800   -1.763000   -1.655800
H        6.850800   -2.836400   -1.503100
H        8.049200   -1.642300   -2.013700
H        6.353300   -1.430500   -2.461200
C        7.008800    1.061700   -0.372500
H        8.052700    1.270000   -0.634700
H        6.769000    1.654100    0.519700
H        6.385200    1.427500   -1.197700
C        7.886300   -1.402700    1.304600
H        7.731700   -0.849400    2.238900
H        8.938100   -1.281700    1.019200
H        7.722900   -2.466400    1.516700
C        2.731000    2.948700   -1.148000
H        3.314600    2.822900   -2.053100
C        1.374200    2.635700   -1.147300
C       -4.962700   -0.897600    0.420600
C       -3.747900   -1.193600   -1.619700
C        2.550700    3.552700    1.188000
H        2.997500    3.905200    2.111100
C       -5.619300   -2.107500    0.197400
H       -6.346900   -2.456900    0.921900
C       -4.380300   -2.410800   -1.858900
H       -4.145300   -2.980400   -2.751300
C        1.193000    3.236800    1.162600
C        3.315700    3.413400    0.029900
H        4.373100    3.657600    0.046400
C       -5.329100   -2.860400   -0.941100
H       -5.843200   -3.800600   -1.112700
C        2.393600   -0.582400   -0.137200
C        3.901400   -0.451100   -0.483000
H        1.901500    0.220700   -0.698700
H        4.065600   -0.862300   -1.488300
H        4.093600    0.624200   -0.568500
C        1.733400   -1.858200   -0.621600
C        2.424100   -3.065200   -0.777400
C       -0.242800   -2.911600   -1.297000
C        1.752000   -4.211700   -1.192000
H        3.486800   -3.101300   -0.577200
C        0.383300   -4.140400   -1.451600
H       -1.305000   -2.810000   -1.501400
H        2.289900   -5.147700   -1.311800
H       -0.184000   -5.006400   -1.774500
N        0.401200   -1.794100   -0.899600
C        0.619400   -0.211500    1.706200
C        2.100900   -0.297200    1.372100
H        0.352900    0.610200    2.377600
H        2.574300    0.664600    1.595400
H        2.635300   -1.042000    1.976800
C       -0.112300   -1.427300    2.042700
C        0.422200   -2.677600    2.435300
C       -2.287700   -2.353500    2.097500
C       -0.430100   -3.734900    2.700100
H        1.492500   -2.783500    2.569400
C       -1.820400   -3.571900    2.553700
H       -3.343700   -2.179500    1.928600
H       -0.028200   -4.684700    3.043000
H       -2.512000   -4.376000    2.780000
N       -1.464600   -1.319200    1.811600
Cl       0.649200    1.982400   -2.620800
Cl       0.255900    3.412500    2.629100
Cl      -2.536200   -0.617900   -2.785900
Cl      -5.280000   -0.024200    1.899600

83
Y-2TSiso,-3744.277726,i-231.25
Y        0.732700   -0.178700    0.486400
N        0.139500   -2.006700   -0.847000
C        1.039200   -2.910600   -1.273800
C        2.434100   -2.702600   -1.295900
C        3.177700   -1.513400   -1.187900
N        2.663600   -0.344400   -0.768300
H        3.011200   -3.565400   -1.603300
C        4.631200   -1.563300   -1.605200
H        4.770500   -1.003600   -2.537600
H        4.965600   -2.588600   -1.772600
H        5.271600   -1.101300   -0.845900
C        0.544500   -4.237800   -1.810500
H       -0.109000   -4.735100   -1.086300
H        1.372500   -4.905800   -2.052400
H       -0.041100   -4.076200   -2.723200
C       -1.236600   -2.267200   -1.097400
C        3.428500    0.839600   -0.907000
C       -4.096500    1.279600    1.055500
H       -4.117600    0.572100    1.894000
H       -3.749000    2.234600    1.472700
Si      -5.889700    1.525200    0.449400
C       -5.908700    2.970600   -0.773400
H       -5.586800    3.902700   -0.291500
H       -6.917100    3.140600   -1.169000
H       -5.249200    2.791400   -1.631600
C       -6.450000   -0.062700   -0.415500
H       -7.481800    0.022300   -0.775900
H       -6.405700   -0.922000    0.265400
H       -5.812400   -0.288600   -1.278500
C       -6.991000    1.904700    1.934700
H       -6.987500    1.079500    2.657100
H       -8.030200    2.068400    1.625300
H       -6.657600    2.808200    2.459600
C       -3.209800   -1.995700   -2.531700
H       -3.639600   -1.620200   -3.453600
C       -1.854500   -1.796000   -2.274000
C        4.111400    1.409500    0.184600
C        3.457400    1.564600   -2.116200
C       -3.425800   -3.135700   -0.409700
H       -4.023700   -3.659300    0.327900
C        4.815100    2.608700    0.086000
H        5.334900    3.001200    0.952900
C        4.150500    2.767900   -2.236500
H        4.151200    3.289900   -3.187000
C       -2.067200   -2.928200   -0.172700
C       -3.992100   -2.671900   -1.596200
H       -5.048700   -2.827700   -1.786700
C        4.833300    3.283700   -1.134400
H        5.379100    4.217300   -1.226200
C       -1.643500    0.907700    0.080000
C       -3.160400    0.763000   -0.060400
H       -1.231400    0.293400   -0.737600
H       -3.429100    1.244800   -1.014800
H       -3.371100   -0.299200   -0.213200
C       -1.010600    2.228800    0.027600
C       -1.672100    3.469300    0.003700
C        1.072700    3.318100    0.001000
C       -0.922900    4.638500   -0.038200
H       -2.754200    3.503700   -0.024800
C        0.477000    4.569400   -0.044500
H        2.151100    3.205400    0.004400
H       -1.422600    5.602100   -0.081200
H        1.088700    5.463900   -0.085300
N        0.356800    2.178300    0.051600
C       -0.062600    0.660200    2.873700
C       -1.273800    0.322600    2.225700
H        0.028500    1.664500    3.277300
H       -1.564100   -0.726600    2.146500
H       -2.102400    0.991100    2.392300
C        0.958000   -0.284900    3.269300
C        1.777700   -0.118100    4.412400
C        2.038000   -2.327600    2.780800
C        2.689900   -1.105100    4.734700
H        1.651900    0.761200    5.035700
C        2.815000   -2.250700    3.919600
H        2.120300   -3.149600    2.075100
H        3.305700   -1.004200    5.623900
H        3.515600   -3.041400    4.162900
N        1.150500   -1.362600    2.449100
Cl      -0.886100   -0.916600   -3.440600
Cl      -1.371700   -3.533200    1.322600
Cl       2.592500    0.935700   -3.499200
Cl       4.046500    0.585300    1.740300

83
Y-2TSsyn,-3744.264667,i-245.46
Y       -0.780200    0.330700    0.461200
N       -0.191600    2.496000   -0.212300
C       -0.897700    3.441900   -0.861300
C       -2.154400    3.225400   -1.444500
C       -2.887000    2.035400   -1.577900
N       -2.557700    0.883100   -0.968500
H       -2.582300    4.085800   -1.942600
C       -4.091900    2.066100   -2.493200
H       -5.001100    1.773600   -1.957800
H       -3.954600    1.358200   -3.319100
H       -4.245300    3.059400   -2.917400
C       -0.294400    4.821100   -1.016200
H       -0.017700    5.234100   -0.040200
H       -0.990000    5.509200   -1.499000
H        0.616500    4.771700   -1.623900
C        1.138800    2.802200    0.183100
C       -3.309000   -0.282300   -1.274600
C        4.044100   -1.598700    0.184700
H        4.169500   -0.974000    1.076700
H        3.749900   -2.589700    0.554900
Si       5.763600   -1.731800   -0.633300
C        5.679000   -2.941900   -2.084600
H        5.378000   -3.943300   -1.752000
H        6.656500   -3.040200   -2.571600
H        4.965200   -2.614000   -2.850100
C        6.247000   -0.005700   -1.248500
H        7.257000   -0.000800   -1.674400
H        6.232500    0.721700   -0.426600
H        5.560700    0.349200   -2.027300
C        6.997500   -2.338500    0.661300
H        7.055700   -1.650400    1.513500
H        8.005200   -2.424800    0.237500
H        6.718000   -3.325700    1.049100
C        3.552600    2.706400   -0.258200
H        4.361500    2.494500   -0.948400
C        2.231200    2.559000   -0.676000
C       -4.472500   -0.638400   -0.562300
C       -2.874200   -1.191500   -2.262500
C        2.763700    3.431200    1.912600
H        2.954000    3.793200    2.916900
C       -5.151500   -1.833900   -0.797800
H       -6.048400   -2.060800   -0.232000
C       -3.541300   -2.387100   -2.518300
H       -3.169700   -3.053700   -3.288400
C        1.449400    3.278100    1.473000
C        3.813300    3.128000    1.045800
H        4.839500    3.242700    1.380200
C       -4.678700   -2.707400   -1.776900
H       -5.205900   -3.636000   -1.971200
C        1.509300   -0.939300   -0.341500
C        2.984000   -0.993000   -0.761200
H        1.031100   -0.238600   -1.049400
H        3.024200   -1.521200   -1.727800
H        3.288600    0.031600   -0.986200
C        0.735500   -2.186800   -0.288400
C        1.250600   -3.491700   -0.390000
C       -1.420900   -3.062900    0.086500
C        0.394900   -4.578800   -0.244200
H        2.299600   -3.643700   -0.608900
C       -0.967700   -4.372600    0.005800
H       -2.466800   -2.830300    0.264100
H        0.785500   -5.588700   -0.333800
H       -1.656900   -5.201300    0.123600
N       -0.599500   -2.010000   -0.052300
C        0.548900    0.038600    2.531800
C        1.680100   -0.408600    1.832400
H        0.435200    1.098300    2.755900
H        2.482700    0.301400    1.666100
H        1.996000   -1.440000    1.936900
C       -0.548600   -0.820800    2.980300
C       -0.416000   -2.032300    3.681700
C       -2.885900   -1.039900    2.970800
C       -1.560600   -2.728300    4.044400
H        0.572800   -2.379200    3.962800
C       -2.823100   -2.213400    3.707400
H       -3.831700   -0.615800    2.653800
H       -1.481500   -3.652000    4.610500
H       -3.735300   -2.719100    4.004900
N       -1.778900   -0.370800    2.583200
Cl       1.913400    2.081000   -2.333800
Cl       0.137300    3.722700    2.553200
Cl      -1.438200   -0.806000   -3.193200
Cl      -5.123200    0.487000    0.616600

84
Y-3,-1722.826250
Y       -0.393100    0.046500   -0.181700
N       -0.791000    2.252800   -0.334900
C       -0.301700    3.182500   -1.169300
C        0.936400    3.016300   -1.811900
C        1.874800    1.977200   -1.624000
N        1.577900    0.823100   -1.017400
H        1.272500    3.851800   -2.414700
C        3.293600    2.248700   -2.073900
H        3.837200    2.776700   -1.280900
H        3.303700    2.890300   -2.959000
H        3.840200    1.328700   -2.290500
C       -1.053700    4.476400   -1.390200
H       -1.843900    4.338900   -2.138000
H       -0.387900    5.261900   -1.753700
H       -1.533500    4.816800   -0.467400
C       -2.017400    2.317100    0.370000
C        2.603600   -0.047900   -0.512000
C       -1.821700   -0.748900   -1.856800
H       -2.385200    0.166500   -2.121800
H       -1.331600   -1.076500   -2.786300
Si      -3.062800   -2.046000   -1.309300
C       -2.232800   -3.753300   -1.259400
H       -1.841800   -4.040300   -2.242900
H       -2.942300   -4.528700   -0.945200
H       -1.391000   -3.774900   -0.553500
C       -3.608000   -1.645900    0.476700
H       -2.819100   -1.918400    1.190900
H       -4.500300   -2.217300    0.760100
H       -3.845000   -0.582500    0.615200
C       -4.603700   -2.122800   -2.403100
H       -5.130900   -1.160400   -2.406300
H       -5.308900   -2.888700   -2.056700
H       -4.337700   -2.356100   -3.441200
C       -3.159800    1.875600    2.483100
H       -3.110700    1.670300    3.549000
C       -1.975900    2.025500    1.751400
C        2.923100   -1.269500   -1.160200
C        3.210500    0.296000    0.732700
C       -4.443400    2.304700    0.481400
H       -5.403900    2.406600   -0.015500
C        3.843400   -2.123500   -0.527800
H        4.108000   -3.056400   -1.019500
C        4.106500   -0.603800    1.316900
H        4.571700   -0.352700    2.265700
C       -3.272500    2.441700   -0.259600
C        2.345400   -1.797500   -2.481200
H        3.172600   -2.352900   -2.942200
C       -4.394700    2.016100    1.851700
H       -5.314400    1.903900    2.417200
C        2.902200    1.604600    1.459700
H        2.262300    2.218700    0.821400
C        4.425900   -1.809400    0.694500
H        5.135600   -2.491700    1.153300
O       -0.190000   -1.290800    1.737600
C        0.720600   -2.457500    1.713700
C       -0.854700   -1.204800    3.045800
C        0.699600   -3.001900    3.139200
H        0.309800   -3.166800    0.989000
H        1.700800   -2.108400    1.382800
C       -0.697300   -2.597100    3.638100
H       -0.333200   -0.443300    3.635400
H       -1.884300   -0.891800    2.866500
H        1.477200   -2.519300    3.741300
H        0.867400   -4.081600    3.162900
H       -0.777700   -2.590800    4.728200
H       -1.463800   -3.269100    3.236300
C        4.178100    2.417000    1.752100
H        4.761000    2.588500    0.841300
H        3.916100    3.391400    2.179000
H        4.828800    1.905600    2.469700
C        1.239500   -2.835100   -2.193100
H        0.895900   -3.304900   -3.121400
H        1.592400   -3.623700   -1.520100
H        0.355300   -2.371000   -1.738000
H       -3.315600    2.620200   -1.328800
H       -1.009500    1.991100    2.253100
C        2.118800    1.343300    2.761400
H        1.190700    0.795000    2.560600
H        2.706300    0.744400    3.467100
H        1.859300    2.287800    3.253200
C        1.879000   -0.782300   -3.537100
H        0.951000   -0.278500   -3.258900
H        2.637600   -0.018000   -3.728300
H        1.698400   -1.312800   -4.478500

101
Y-3Ciso,-2141.828980
Y       -0.215700    0.169700   -0.143800
N        0.484700    1.660900    1.490500
C       -0.237500    2.419000    2.332900
C       -1.604800    2.221400    2.577100
C       -2.464600    1.195400    2.129100
N       -2.147200    0.286900    1.194500
H       -2.046000    2.908000    3.288800
C       -3.843400    1.170200    2.763900
H       -4.609700    1.463000    2.038500
H       -3.899600    1.850800    3.615100
H       -4.103200    0.163000    3.099700
C        0.427500    3.566400    3.070000
H        1.072100    3.196200    3.874100
H       -0.316300    4.231300    3.513300
H        1.066700    4.145700    2.395500
C        1.899300    1.868700    1.419700
C       -3.143400   -0.718400    0.892300
C        3.713700   -1.387100    0.484000
H        3.492200   -0.319100    0.588200
H        3.507100   -1.836400    1.467400
Si       5.563500   -1.570100    0.077100
C        6.606700   -1.062000    1.572000
H        6.442500   -0.012600    1.839700
H        7.676500   -1.190100    1.367700
H        6.363700   -1.672300    2.450500
C        5.947800   -3.367200   -0.376100
H        5.686600   -4.049900    0.442000
H        7.015400   -3.500900   -0.588500
H        5.392500   -3.687700   -1.265800
C        5.951300   -0.442400   -1.397200
H        5.374500   -0.736500   -2.283500
H        7.012800   -0.478900   -1.669200
H        5.698700    0.599300   -1.164400
C        3.853300    2.592500    0.165500
H        4.281500    3.026900   -0.733500
C        2.468200    2.423700    0.261900
C       -3.026900   -1.996000    1.486600
C       -4.190000   -0.428700   -0.015200
C        4.117100    1.671100    2.383000
H        4.757100    1.370200    3.207000
C       -3.995500   -2.959900    1.184700
H       -3.930300   -3.941600    1.643600
C       -5.131700   -1.430100   -0.289200
H       -5.943100   -1.225700   -0.981400
C        2.741200    1.478100    2.474100
C       -1.894900   -2.334700    2.451400
H       -1.140300   -1.542800    2.375000
C        4.679200    2.227100    1.228100
H        5.753400    2.366000    1.156800
C       -4.291200    0.914100   -0.734200
H       -3.634500    1.622400   -0.220800
C       -5.044000   -2.684200    0.309700
H       -5.787600   -3.445500    0.092600
C       -5.709800    1.511500   -0.711900
H       -6.106700    1.570500    0.307000
H       -5.701300    2.522500   -1.134700
H       -6.411000    0.916100   -1.306200
C       -2.392000   -2.339100    3.910400
H       -1.570900   -2.577800    4.596100
H       -2.800800   -1.365100    4.199600
H       -3.178800   -3.089500    4.050100
H        2.301900    1.022500    3.356800
H        1.820700    2.768500   -0.539700
C       -3.788400    0.789600   -2.186700
H       -2.760900    0.409600   -2.227300
H       -4.415900    0.094900   -2.756500
H       -3.806400    1.761600   -2.694000
C       -1.203400   -3.666200    2.106300
H       -1.866300   -4.522500    2.271600
H       -0.879400   -3.686200    1.061500
H       -0.324200   -3.808600    2.745200
C        1.293800   -1.776200   -0.276200
C        2.774300   -2.000200   -0.564700
H        1.033900   -2.081000    0.753300
H        2.992200   -3.078400   -0.642800
H        3.009900   -1.579900   -1.555500
C        0.346100   -2.361300   -1.216700
C        0.655700   -3.195300   -2.320200
C       -1.941100   -2.437400   -1.809100
C       -0.366500   -3.665500   -3.128400
H        1.682900   -3.493200   -2.494500
C       -1.698900   -3.300500   -2.864700
H       -2.942100   -2.100800   -1.565600
H       -0.140400   -4.334300   -3.955000
H       -2.519400   -3.676700   -3.465600
N       -0.952700   -1.951500   -1.029700
C        0.876900    1.208400   -3.331200
C        0.341500   -0.012000   -3.479600
H        1.879800    1.408500   -3.704000
H       -0.690100   -0.233800   -3.215400
H        0.905800   -0.827200   -3.917400
C        0.164300    2.352300   -2.730600
C        0.255100    3.635400   -3.282800
C       -1.247300    3.142300   -1.048100
C       -0.459100    4.681500   -2.703800
H        0.864600    3.795300   -4.166400
C       -1.233000    4.430700   -1.567600
H       -1.785000    2.917400   -0.131100
H       -0.410300    5.679200   -3.129700
H       -1.795900    5.218700   -1.079300
N       -0.567300    2.121000   -1.611200

86
Y-3Cre,-1816.078204
Y        0.459600    0.112500   -0.595500
N        1.665600   -0.336000    1.278600
C        1.677600    0.352000    2.430800
C        0.651200    1.241900    2.804700
C       -0.627700    1.366300    2.228500
N       -0.942000    0.841900    1.035100
H        0.806200    1.776300    3.733800
C       -1.703900    2.061800    3.030600
H       -2.286800    2.736500    2.396100
H       -1.279700    2.629100    3.861500
H       -2.403300    1.324900    3.442900
C        2.826200    0.143500    3.392500
H        2.844000   -0.893900    3.745800
H        2.751600    0.803500    4.258300
H        3.783400    0.324600    2.890800
C        2.590000   -1.399600    1.033700
C       -2.309000    0.596400    0.670200
C        1.489200    1.886100   -1.737500
H        2.315800    1.450900   -2.332600
H        0.767900    2.268700   -2.483600
Si       2.235100    3.366800   -0.842100
C        2.922100    4.642600   -2.062300
H        3.697300    4.202100   -2.701700
H        3.367000    5.499600   -1.541300
H        2.131900    5.027000   -2.719600
C        0.949500    4.229600    0.256000
H        0.107400    4.615500   -0.332000
H        1.402700    5.084200    0.773700
H        0.550700    3.554100    1.022000
C        3.656600    2.766800    0.265700
H        3.295200    2.083000    1.042100
H        4.149300    3.608200    0.767600
H        4.423000    2.243400   -0.321500
C        4.599000   -2.233200   -0.041300
H        5.517300   -2.043000   -0.589800
C        3.774200   -1.164500    0.317200
C       -2.957200   -0.550900    1.203200
C       -2.946200    1.409300   -0.298600
C        3.075400   -3.777700    1.030600
H        2.806400   -4.790900    1.316600
C       -4.243100   -0.857200    0.747900
H       -4.753100   -1.731800    1.140800
C       -4.240200    1.060100   -0.714900
H       -4.748700    1.682300   -1.445700
C        2.244700   -2.714100    1.388600
C       -2.271800   -1.467300    2.214900
H       -1.375900   -0.964100    2.586700
C        4.251300   -3.541100    0.310400
H        4.897300   -4.369300    0.034800
C       -2.276500    2.644900   -0.888600
H       -1.267600    2.717300   -0.471500
C       -4.886000   -0.060600   -0.200500
H       -5.890000   -0.310700   -0.531600
C       -3.015900    3.936100   -0.490600
H       -3.082300    4.037800    0.597600
H       -2.486800    4.812500   -0.880800
H       -4.035300    3.950800   -0.892300
C       -3.163500   -1.770800    3.432500
H       -2.598700   -2.337500    4.180900
H       -3.522700   -0.849300    3.903400
H       -4.039800   -2.369400    3.160600
H        1.323700   -2.884700    1.939600
H        4.035500   -0.143900    0.052300
C       -2.146200    2.543100   -2.420900
H       -1.626700    1.625000   -2.728300
H       -3.127200    2.541000   -2.908700
H       -1.577300    3.392600   -2.813600
C       -1.803400   -2.773500    1.542500
H       -2.650100   -3.326500    1.120000
H       -1.096900   -2.575400    0.727700
H       -1.303700   -3.423000    2.270900
C        1.464100   -2.483400   -2.115100
C        2.018200   -1.461300   -2.791200
H        2.097500   -3.187200   -1.578700
H        3.092000   -1.306200   -2.783300
H        1.427600   -0.785800   -3.407400
C        0.004000   -2.715700   -2.078600
C       -0.552200   -3.986700   -2.245400
C       -2.118200   -1.755100   -1.923200
C       -1.939700   -4.118100   -2.285400
H        0.098300   -4.845800   -2.372800
C       -2.737200   -2.981100   -2.140000
H       -2.699000   -0.855100   -1.753300
H       -2.391800   -5.094200   -2.433300
H       -3.819600   -3.039100   -2.165500
N       -0.777000   -1.619900   -1.879900

86
Y-3Csi,-1816.065851
Y        0.311400   -0.259500   -0.031300
N        1.358000    0.900300   -1.682500
C        1.141500    2.123300   -2.192700
C       -0.001600    2.883000   -1.897900
C       -1.151200    2.511200   -1.167700
N       -1.238700    1.388600   -0.447400
H       -0.066900    3.844000   -2.395300
C       -2.311800    3.482600   -1.251000
H       -2.609800    3.625900   -2.294300
H       -1.997200    4.461000   -0.871600
H       -3.179200    3.149600   -0.680700
C        2.140700    2.709800   -3.168900
H        3.093800    2.933400   -2.678100
H        1.763400    3.629700   -3.619000
H        2.358800    1.990900   -3.966200
C        2.542700    0.159300   -1.994900
C       -2.490500    0.933000    0.106000
C       -0.058000   -2.470100   -0.782900
H       -0.623100   -2.495400   -1.725500
H        0.895700   -2.978400   -0.991200
Si      -0.964800   -3.413600    0.568900
C        0.021700   -4.916100    1.167500
H        0.190900   -5.625300    0.348600
H       -0.511800   -5.447200    1.965500
H        1.002900   -4.628100    1.565100
C       -1.186000   -2.263700    2.092000
H       -0.241700   -1.861300    2.493900
H       -1.635200   -2.827400    2.920000
H       -1.876000   -1.430600    1.895300
C       -2.715000   -3.938800    0.082700
H       -3.357700   -3.066900   -0.083500
H       -3.171900   -4.540100    0.878600
H       -2.716100   -4.539800   -0.834300
C        3.548700   -1.853900   -2.910900
H        3.447000   -2.778100   -3.472300
C        2.429900   -1.038700   -2.717800
C       -2.814600    1.156700    1.472400
C       -3.347600    0.158100   -0.728300
C        4.910400   -0.283900   -1.675200
H        5.873500    0.013100   -1.269800
C       -3.974900    0.549400    1.976700
H       -4.236700    0.709200    3.019800
C       -4.489100   -0.420200   -0.161500
H       -5.152600   -1.008500   -0.787300
C        3.795900    0.527700   -1.471100
C       -2.013000    1.986800    2.487100
H       -2.745800    2.262800    3.255500
C        4.789400   -1.480800   -2.390800
H        5.658200   -2.114100   -2.543200
C       -3.111100    0.001900   -2.230500
H       -2.096900    0.345600   -2.458800
C       -4.798500   -0.241800    1.183000
H       -5.688200   -0.699200    1.605500
C       -4.100600    0.886600   -3.019400
H       -4.054000    1.934100   -2.711500
H       -3.886100    0.834000   -4.092700
H       -5.129500    0.541900   -2.864400
C       -0.955900    1.134500    3.213500
H       -0.472700    1.712000    4.010200
H       -1.391900    0.232100    3.650100
H       -0.152500    0.822000    2.534000
H        3.880600    1.442700   -0.892800
H        1.461000   -1.324600   -3.114800
C       -3.225600   -1.454200   -2.717600
H       -2.575900   -2.125400   -2.153500
H       -4.250200   -1.832100   -2.631500
H       -2.946200   -1.513400   -3.775500
C       -1.406400    3.312700    2.002400
H       -0.561000    3.165000    1.326600
H       -2.151700    3.927100    1.490600
H       -1.046400    3.880600    2.868000
C        2.619700   -1.580000    2.191700
C        2.808300   -2.174600    1.002100
H        2.462400   -2.181600    3.085000
H        3.076900   -1.615000    0.108600
H        2.758400   -3.253000    0.900700
C        2.673200   -0.117600    2.374800
C        3.299500    0.470300    3.481300
C        2.208500    1.986500    1.476500
C        3.393900    1.857500    3.552300
H        3.726700   -0.161000    4.253700
C        2.854400    2.634300    2.521100
H        1.739900    2.541900    0.667500
H        3.888800    2.329300    4.395800
H        2.916100    3.716900    2.535900
N        2.099300    0.643300    1.410500

101
Y-3Csyn,-2141.834617
Y        0.387800   -0.497900   -0.159700
N        0.168000   -1.847100    1.696600
C        1.019000   -2.052900    2.712700
C        2.126200   -1.225700    2.976000
C        2.476000    0.005800    2.384100
N        1.862900    0.524500    1.310700
H        2.734300   -1.522400    3.821500
C        3.608100    0.775800    3.033600
H        4.401400    0.986600    2.309400
H        4.035600    0.227800    3.875100
H        3.252500    1.746100    3.394700
C        0.792700   -3.229900    3.639700
H       -0.148500   -3.109100    4.187200
H        1.602600   -3.331000    4.364200
H        0.705300   -4.162500    3.071400
C       -0.968100   -2.707100    1.543200
C        2.213500    1.864700    0.899400
C       -4.471300   -0.444400    0.152600
H       -5.224400   -1.245900    0.102500
H       -4.158200   -0.413000    1.207300
Si      -5.396500    1.177100   -0.234300
C       -6.845300    1.277500    0.978800
H       -7.514500    0.414400    0.878400
H       -7.443000    2.181000    0.808100
H       -6.494500    1.306600    2.018000
C       -4.303700    2.707600   -0.008800
H       -3.838800    2.721700    0.984000
H       -4.904600    3.620600   -0.103800
H       -3.502900    2.758200   -0.753800
C       -6.068600    1.121600   -2.005400
H       -5.270700    1.113400   -2.757000
H       -6.695000    1.998500   -2.209100
H       -6.687600    0.230600   -2.167200
C       -2.043600   -4.578800    0.425800
H       -1.991000   -5.410000   -0.271900
C       -0.915900   -3.779600    0.638400
C        1.471200    2.953200    1.416100
C        3.237500    2.069600   -0.055000
C       -3.280500   -3.253800    2.024400
H       -4.200400   -3.042700    2.561400
C        1.783300    4.241300    0.967600
H        1.223900    5.087700    1.355500
C        3.514500    3.379600   -0.469500
H        4.300100    3.553800   -1.199300
C       -2.162200   -2.447400    2.231700
C        0.350200    2.758400    2.432200
H        0.270000    1.687100    2.643900
C       -3.226800   -4.319000    1.119600
H       -4.102000   -4.940800    0.957600
C        4.014600    0.908600   -0.666300
H        3.737300   -0.002300   -0.126400
C        2.797700    4.460500    0.037300
H        3.026800    5.469800   -0.292300
C        5.539600    1.067800   -0.531300
H        5.837000    1.207700    0.513100
H        6.050400    0.176700   -0.914700
H        5.907600    1.929000   -1.099200
C        0.657000    3.470900    3.763300
H       -0.138400    3.275000    4.491400
H        1.603500    3.130100    4.197000
H        0.724400    4.556300    3.628100
H       -2.201100   -1.607300    2.919400
H        0.019700   -3.993700    0.126600
C        3.627100    0.713000   -2.146500
H        2.541800    0.605800   -2.277800
H        3.930200    1.578400   -2.746300
H        4.109800   -0.178000   -2.563500
C       -1.007000    3.219400    1.867000
H       -1.013900    4.298000    1.672700
H       -1.238700    2.712900    0.926300
H       -1.808700    3.007600    2.584400
C       -2.021400    0.014600   -0.506800
C       -3.253500   -0.856000   -0.705600
H       -1.974300    0.444500    0.506000
H       -3.537400   -0.874200   -1.766700
H       -3.005300   -1.897200   -0.459200
C       -1.562100    0.961200   -1.492400
C       -2.156400    1.272600   -2.745600
C        0.209500    2.464500   -1.985200
C       -1.573000    2.224100   -3.560700
H       -3.095700    0.809500   -3.022100
C       -0.375500    2.860500   -3.173000
H        1.148700    2.883100   -1.638300
H       -2.054700    2.500700   -4.495000
H        0.080400    3.631700   -3.783600
N       -0.338300    1.522500   -1.184500
C        0.587700   -1.780700   -3.172400
C       -0.646100   -1.996900   -2.679600
H        0.710800   -1.228600   -4.102500
H       -1.522200   -1.587100   -3.168400
H       -0.831000   -2.638900   -1.819300
C        1.817500   -2.281500   -2.526700
C        2.872800   -2.851800   -3.246800
C        2.949500   -2.624200   -0.509800
C        3.977500   -3.340300   -2.553200
H        2.810200   -2.924900   -4.327600
C        4.015500   -3.235500   -1.158100
H        2.940000   -2.480300    0.568500
H        4.800500   -3.800200   -3.091900
H        4.859800   -3.605700   -0.586700
N        1.878800   -2.148600   -1.178700

101
Y-3Piso,-2141.849110
Y       -0.559000    0.305700   -0.362400
N       -0.249500    1.796900    1.354600
C       -1.061200    2.811300    1.682300
C       -2.436900    2.826200    1.357500
C       -3.224400    1.746900    0.921500
N       -2.695700    0.622300    0.412700
H       -2.979100    3.711300    1.667200
C       -4.723300    1.837600    1.107000
H       -5.246100    1.549900    0.188900
H       -5.032900    2.845000    1.392300
H       -5.051500    1.143500    1.889100
C       -0.540400    3.976600    2.500200
H        0.100300    3.627600    3.315800
H       -1.360900    4.559300    2.922800
H        0.064700    4.647000    1.879500
C        1.088300    1.688500    1.837600
C       -3.442700   -0.607500    0.459300
C        4.521600   -0.335400   -0.699100
H        4.487800    0.291400   -1.600800
H        4.116900    0.283800    0.113000
Si       6.338600   -0.686700   -0.252300
C        7.190900    0.980900    0.004300
H        7.172500    1.585400   -0.910800
H        8.240300    0.855100    0.295900
H        6.694900    1.558700    0.794500
C        6.365400   -1.679600    1.360700
H        5.805400   -1.163300    2.150500
H        7.390700   -1.823300    1.721400
H        5.922200   -2.675200    1.235800
C        7.171900   -1.666600   -1.637300
H        6.671900   -2.628500   -1.806200
H        8.220200   -1.880700   -1.397400
H        7.156600   -1.112400   -2.583700
C        3.411500    2.384300    1.920300
H        4.184500    3.101500    1.658700
C        2.101000    2.604700    1.503500
C       -3.393000   -1.379100    1.651400
C       -4.127700   -1.088200   -0.682400
C        2.748000    0.313100    2.971900
H        2.991700   -0.577400    3.544400
C       -4.045600   -2.617600    1.672400
H       -4.023600   -3.214600    2.579600
C       -4.748700   -2.342500   -0.615200
H       -5.274300   -2.722600   -1.486300
C        1.427000    0.537000    2.569100
C       -2.629100   -0.919000    2.890500
H       -2.171100    0.050200    2.673000
C        3.741800    1.239300    2.656300
H        4.766500    1.073400    2.974700
C       -4.196300   -0.282600   -1.971300
H       -3.766900    0.700600   -1.758400
C       -4.716400   -3.102700    0.551100
H       -5.215400   -4.066900    0.588300
C       -5.643800   -0.060500   -2.447300
H       -6.258000    0.392000   -1.661500
H       -5.658700    0.604600   -3.318200
H       -6.121700   -1.000700   -2.743300
C       -3.562200   -0.728400    4.100600
H       -2.997500   -0.354600    4.962200
H       -4.358300   -0.009400    3.880000
H       -4.036200   -1.671500    4.395000
H        0.640600   -0.158700    2.848100
H        1.854400    3.470100    0.897100
C       -3.355000   -0.946400   -3.080400
H       -2.297900   -1.031400   -2.796700
H       -3.722200   -1.955800   -3.297200
H       -3.400500   -0.367200   -4.009600
C       -1.488100   -1.899800    3.228600
H       -1.873400   -2.891900    3.488900
H       -0.803800   -2.028800    2.379800
H       -0.909500   -1.535000    4.085300
C        2.131800   -1.230200   -0.866700
C        3.632000   -1.577500   -0.879000
H        1.985500   -0.695800    0.088600
H        3.822100   -2.293900   -0.068700
H        3.886700   -2.087700   -1.818100
C        1.196000   -2.422900   -0.817600
C        1.570700   -3.739000   -1.086400
C       -1.012600   -3.106900   -0.430300
C        0.615600   -4.755100   -1.019400
H        2.598100   -3.967400   -1.342600
C       -0.700000   -4.437200   -0.683100
H       -2.020700   -2.809800   -0.166900
H        0.898800   -5.782800   -1.227100
H       -1.472300   -5.195600   -0.618000
N       -0.092500   -2.122200   -0.495300
C        1.468300    1.180300   -1.552200
C        1.728500   -0.244200   -2.033900
H        2.354100    1.674800   -1.163200
H        0.860500   -0.637300   -2.585000
H        2.541400   -0.257300   -2.774200
C        0.500400    2.038900   -2.142500
C        0.682600    3.445100   -2.322900
C       -1.723200    2.257700   -2.938600
C       -0.333200    4.204800   -2.853700
H        1.649500    3.878400   -2.085800
C       -1.563900    3.597700   -3.205300
H       -2.656100    1.749700   -3.153300
H       -0.183600    5.266600   -3.030600
H       -2.365100    4.167600   -3.662000
N       -0.750400    1.487300   -2.381700

86
Y-3Pre,-1816.074087
Y        0.410000    0.122200    0.134300
N        1.438100   -1.898400    0.584800
C        1.035700   -2.927000    1.349100
C       -0.246400   -3.011300    1.923200
C       -1.368800   -2.194800    1.705900
N       -1.354800   -1.088200    0.941500
H       -0.414900   -3.871900    2.558300
C       -2.671900   -2.625400    2.346400
H       -3.131400   -1.795200    2.892100
H       -2.522700   -3.460300    3.033200
H       -3.392500   -2.933900    1.580400
C        1.986700   -4.078300    1.602200
H        2.293500   -4.532000    0.653000
H        1.526800   -4.848200    2.223800
H        2.902400   -3.731500    2.092800
C        2.737900   -1.948800   -0.028300
C       -2.600800   -0.427400    0.639800
C        2.273500    2.584000   -0.926400
H        2.933800    3.383200   -1.298200
H        1.268200    3.010200   -1.037600
Si       2.809300    2.595900    0.902400
C        2.388500    4.294200    1.598600
H        2.871600    5.087100    1.015800
H        2.723700    4.395400    2.637500
H        1.307300    4.478500    1.574900
C        1.902100    1.359300    2.087200
H        0.837000    1.565800    2.278600
H        2.367100    1.563800    3.060000
H        2.081900    0.278400    1.964900
C        4.640500    2.187400    1.017100
H        4.858200    1.211700    0.570400
H        4.985500    2.171200    2.057700
H        5.232600    2.939400    0.482100
C        5.123000   -1.487200    0.025600
H        5.998900   -1.149200    0.572100
C        3.876800   -1.502300    0.658800
C       -3.379400   -0.900000   -0.446900
C       -2.992800    0.717200    1.373900
C        4.110500   -2.361800   -1.986300
H        4.197500   -2.700600   -3.014700
C       -4.527100   -0.183700   -0.799300
H       -5.131100   -0.521500   -1.635500
C       -4.165900    1.385300    0.994100
H       -4.489500    2.257400    1.555500
C        2.867200   -2.384000   -1.355800
C       -2.983900   -2.150900   -1.227700
H       -2.278800   -2.724400   -0.619200
C        5.241900   -1.909200   -1.299600
H        6.209400   -1.894500   -1.792100
C       -2.190600    1.245900    2.560000
H       -1.336200    0.574700    2.718400
C       -4.923000    0.948700   -0.088000
H       -5.826400    1.481200   -0.371400
C       -3.007300    1.231300    3.866000
H       -3.377100    0.225900    4.091400
H       -2.390300    1.564400    4.708200
H       -3.873300    1.898800    3.800800
C       -4.182600   -3.071400   -1.519300
H       -3.832000   -4.014100   -1.953000
H       -4.742400   -3.302800   -0.606300
H       -4.880400   -2.624000   -2.235700
H        1.981300   -2.726400   -1.882100
H        3.787700   -1.189400    1.695800
C       -1.649000    2.664500    2.281600
H       -1.073500    2.715300    1.345600
H       -2.468100    3.385000    2.182500
H       -1.004700    3.007100    3.099900
C       -2.251000   -1.779000   -2.530200
H       -2.873500   -1.136200   -3.162500
H       -1.321000   -1.237800   -2.326800
H       -1.996100   -2.680100   -3.100100
C        1.228700    0.429000   -2.081700
C        2.462600    1.355200   -1.866300
H        1.506700   -0.342200   -2.804200
H        3.295200    0.729500   -1.517300
H        2.778700    1.742100   -2.846500
C       -0.023700    1.103200   -2.478200
C       -0.553600    1.175300   -3.780200
C       -1.933000    2.199100   -1.635100
C       -1.777800    1.795000   -3.990600
H        0.015500    0.757000   -4.604200
C       -2.481400    2.329100   -2.900600
H       -2.459100    2.545900   -0.752900
H       -2.187000    1.871300   -4.994300
H       -3.441400    2.816100   -3.030300
N       -0.744400    1.598700   -1.420900

86
Y-3Psi,-1816.067557
Y        0.280700    0.317200    0.199300
N        1.248100    0.160500   -1.862600
C        0.790700    0.658400   -3.019900
C       -0.571100    0.942200   -3.249700
C       -1.665000    0.583400   -2.439500
N       -1.533700    0.244200   -1.148900
H       -0.814500    1.311000   -4.239000
C       -3.021100    0.489600   -3.103300
H       -3.178100   -0.531300   -3.473000
H       -3.085100    1.163800   -3.961000
H       -3.835200    0.709200   -2.408900
C        1.763000    0.873100   -4.159900
H        2.586200    1.525700   -3.848300
H        1.273900    1.313200   -5.030700
H        2.215400   -0.079800   -4.457700
C        2.609600   -0.258200   -1.718500
C       -2.554900   -0.519500   -0.482100
C        2.339300   -0.797400    1.896400
H        2.280900   -1.004300    0.806100
H        3.353700   -1.175300    2.087100
Si       1.197200   -1.954200    2.914500
C        1.457600   -1.566700    4.737400
H        2.509100   -1.687300    5.023500
H        0.862400   -2.234200    5.371400
H        1.163200   -0.536400    4.970000
C       -0.644600   -1.689100    2.499200
H       -1.004900   -0.681900    2.740600
H       -1.224600   -2.370000    3.136500
H       -0.960100   -1.961000    1.481300
C        1.653200   -3.726800    2.464300
H        1.521400   -3.910300    1.390400
H        1.024900   -4.446700    3.002100
H        2.698100   -3.946200    2.713300
C        4.230000   -2.060900   -1.611700
H        4.477800   -3.109500   -1.750300
C        2.937400   -1.613600   -1.888500
C       -3.418700    0.067600    0.474500
C       -2.585500   -1.922700   -0.736900
C        4.881200    0.184800   -0.991500
H        5.634700    0.885700   -0.643800
C       -4.295500   -0.786200    1.166300
H       -4.976800   -0.352500    1.894200
C       -3.467600   -2.718100   -0.002900
H       -3.494900   -3.789500   -0.177600
C        3.590500    0.640700   -1.268500
C       -3.501700    1.548900    0.877600
H       -4.575000    1.738800    1.011700
C        5.203200   -1.164300   -1.159100
H        6.207700   -1.515300   -0.943100
C       -1.662900   -2.586100   -1.762100
H       -1.176300   -1.808400   -2.354900
C       -4.320500   -2.157100    0.946200
H       -5.010100   -2.786300    1.501200
C       -2.436700   -3.487800   -2.742500
H       -3.261500   -2.944200   -3.215400
H       -1.767800   -3.848000   -3.531900
H       -2.860500   -4.366300   -2.244300
C       -2.848200    1.757100    2.260900
H       -2.999200    2.785300    2.607600
H       -3.262700    1.075500    3.010700
H       -1.765400    1.584700    2.220500
H        3.323900    1.683300   -1.124200
H        2.170100   -2.301100   -2.233900
C       -0.540600   -3.385900   -1.070300
H        0.111500   -2.741200   -0.463200
H       -0.947300   -4.154700   -0.403900
H        0.098400   -3.878800   -1.811900
C       -3.006700    2.620000   -0.107300
H       -1.917600    2.655600   -0.193200
H       -3.417500    2.482700   -1.110600
H       -3.329800    3.602700    0.253400
C        0.972500    1.447300    2.329000
C        2.336900    0.729800    2.244600
H        0.550600    1.468200    3.332500
H        2.991700    1.251600    1.534400
H        2.826700    0.819400    3.222300
C        0.721500    2.626400    1.559500
C        0.098100    3.823100    2.019200
C        0.784900    3.537700   -0.643600
C       -0.106100    4.863700    1.139800
H       -0.160100    3.911100    3.069600
C        0.265200    4.740500   -0.222300
H        1.030500    3.343200   -1.684100
H       -0.540900    5.793900    1.495100
H        0.126700    5.558300   -0.920100
N        0.985000    2.498200    0.206700

101
Y-3Psyn,-2141.853510
Y        0.548500   -0.497000   -0.403700
N        0.072700   -1.986600    1.294300
C        0.990500   -2.705300    1.951800
C        2.353800   -2.337000    2.044900
C        2.942000   -1.105000    1.715000
N        2.335800   -0.189000    0.938800
H        2.983700   -3.025400    2.595200
C        4.281400   -0.768800    2.330600
H        4.947600   -0.309200    1.594700
H        4.763800   -1.654900    2.748500
H        4.148100   -0.041000    3.140000
C        0.559500   -3.960600    2.682900
H       -0.128400   -3.708600    3.497900
H        1.412800   -4.495100    3.103900
H        0.014400   -4.632900    2.011300
C       -1.312200   -2.334800    1.383100
C        2.706800    1.197800    1.007100
C       -4.578500   -0.281600   -1.097600
H       -5.562700   -0.575900   -1.491800
H       -4.270100   -1.121000   -0.459800
Si      -4.965200    1.157600    0.095400
C       -6.299100    0.465600    1.245000
H       -7.192600    0.158400    0.688700
H       -6.610400    1.209700    1.987900
H       -5.927600   -0.412000    1.787900
C       -3.479800    1.660400    1.167000
H       -2.892600    0.783100    1.463400
H       -3.835500    2.140100    2.087500
H       -2.812700    2.368800    0.667100
C       -5.641200    2.666300   -0.825000
H       -4.880200    3.153300   -1.444400
H       -6.010700    3.415100   -0.113700
H       -6.479600    2.391500   -1.476400
C       -3.258100   -3.478100    0.491500
H       -3.701800   -4.133900   -0.252200
C       -1.897700   -3.170200    0.417000
C        2.209300    1.971900    2.091100
C        3.442000    1.798100   -0.042600
C       -3.470100   -2.093600    2.463100
H       -4.080400   -1.667600    3.254200
C        2.458700    3.348100    2.092400
H        2.081700    3.957700    2.908200
C        3.661900    3.182300    0.008900
H        4.232000    3.659400   -0.782800
C       -2.110800   -1.784200    2.397600
C        1.371500    1.353000    3.208400
H        1.433500    0.265000    3.126800
C       -4.045400   -2.946900    1.516700
H       -5.102700   -3.187100    1.572100
C        4.020600    0.992300   -1.201100
H        3.692800   -0.049300   -1.093600
C        3.176900    3.953500    1.060500
H        3.363300    5.023500    1.082300
C        5.561400    0.987400   -1.165600
H        5.942200    0.600400   -0.214700
H        5.958400    0.360400   -1.971800
H        5.961800    1.999000   -1.297300
C        1.883600    1.735400    4.608700
H        1.318100    1.195800    5.376500
H        2.943500    1.485300    4.727900
H        1.768900    2.806300    4.809000
H       -1.652200   -1.125000    3.129500
H       -1.275500   -3.576900   -0.375500
C        3.513300    1.508400   -2.560700
H        2.418800    1.496000   -2.610300
H        3.845700    2.535200   -2.748200
H        3.898300    0.881400   -3.371400
C       -0.114400    1.730600    3.045700
H       -0.257800    2.815500    3.112100
H       -0.516300    1.408000    2.077800
H       -0.721000    1.261900    3.829400
C       -2.123400    0.011800   -1.932800
C       -3.608900   -0.204200   -2.292500
H       -1.979300   -0.550000   -0.989200
H       -3.933000    0.556100   -3.013000
H       -3.664600   -1.154700   -2.839200
C       -1.709500    1.441000   -1.664000
C       -2.276600    2.558000   -2.279700
C       -0.183900    2.816500   -0.536100
C       -1.787600    3.830800   -1.988500
H       -3.101400    2.436300   -2.970200
C       -0.727400    3.967700   -1.091000
H        0.652400    2.867500    0.152800
H       -2.233600    4.704800   -2.453700
H       -0.321700    4.939000   -0.830300
N       -0.656700    1.584900   -0.818900
C        0.318100   -0.396300   -2.969700
C       -1.195700   -0.625800   -3.035000
H        0.674100    0.377000   -3.647200
H       -1.566100   -0.246200   -3.996900
H       -1.406600   -1.702200   -3.017600
C        1.205800   -1.503800   -2.822500
C        2.411300   -1.718700   -3.557500
C        1.685600   -3.442200   -1.526200
C        3.187200   -2.823600   -3.285700
H        2.664400   -1.034100   -4.360100
C        2.810500   -3.732100   -2.265000
H        1.373300   -4.058600   -0.687500
H        4.081400   -3.015000   -3.872800
H        3.397000   -4.619500   -2.055700
N        0.916500   -2.347000   -1.761100

101
Y-3TSiso,-2141.843718,i-144.94
Y        0.195000   -0.091300    0.312100
N       -0.215700    1.181700   -1.502000
C       -0.194200    0.653000   -2.737700
C        0.627700   -0.444700   -3.065300
C        1.776000   -0.930900   -2.376400
N        1.986000   -0.768100   -1.069100
H        0.543300   -0.786000   -4.091400
C        2.804500   -1.617500   -3.256100
H        3.266300   -0.888300   -3.930500
H        2.314100   -2.369700   -3.883700
H        3.592900   -2.098000   -2.677900
C       -1.032400    1.253000   -3.846600
H       -2.086000    0.976700   -3.721700
H       -0.703200    0.904700   -4.827300
H       -0.979900    2.346000   -3.824000
C       -0.787300    2.443800   -1.153900
C        3.318400   -0.890800   -0.537600
C       -4.927600   -0.684400    1.295800
H       -4.886000   -1.778900    1.216700
H       -5.708000   -0.479900    2.039500
Si      -5.482800   -0.040600   -0.406100
C       -4.147700   -0.539000   -1.666000
H       -4.082400   -1.630900   -1.754800
H       -3.154600   -0.173600   -1.380400
H       -4.379600   -0.140400   -2.661900
C       -7.140500   -0.827900   -0.886400
H       -7.505300   -1.502500   -0.102600
H       -7.057800   -1.411800   -1.810400
H       -7.912400   -0.066800   -1.047000
C       -5.614000    1.843500   -0.332200
H       -6.443800    2.152100    0.315000
H       -5.792000    2.276100   -1.324700
H       -4.696200    2.287400    0.068800
C       -0.449700    4.553600    0.012600
H        0.216000    5.240500    0.527600
C        0.052300    3.348500   -0.480100
C        3.725000   -2.039400    0.185700
C        4.182900    0.224100   -0.677300
C       -2.635500    3.982200   -0.836700
H       -3.684700    4.223700   -0.977700
C        5.010700   -2.040700    0.746500
H        5.340300   -2.917100    1.298700
C        5.456800    0.163300   -0.099100
H        6.128700    1.009900   -0.206300
C       -2.144600    2.767400   -1.317100
C        2.871400   -3.286000    0.434400
H        3.541800   -3.992100    0.939100
C       -1.795600    4.877300   -0.168200
H       -2.188100    5.818400    0.204900
C        3.771000    1.498100   -1.413100
H        2.733400    1.391900   -1.741400
C        5.875100   -0.956900    0.610100
H        6.866900   -0.990200    1.051500
C        4.635500    1.730400   -2.667200
H        4.601200    0.870900   -3.344500
H        4.285000    2.612400   -3.215400
H        5.685000    1.898400   -2.400200
C        1.713700   -3.040200    1.419000
H        1.304400   -3.990900    1.780500
H        2.020100   -2.439900    2.279700
H        0.876300   -2.534800    0.923500
H       -2.815100    2.067700   -1.801700
H        1.103800    3.103400   -0.364600
C        3.826600    2.728000   -0.485500
H        3.222800    2.579700    0.416100
H        4.850800    2.940300   -0.158900
H        3.457800    3.616400   -1.011600
C        2.369800   -4.005200   -0.829800
H        1.627900   -3.410100   -1.368400
H        3.194500   -4.224900   -1.514900
H        1.899500   -4.956500   -0.554100
C       -2.566500   -1.144900    2.338400
C       -3.572700   -0.104600    1.771300
H       -3.080500   -1.692800    3.136800
H       -3.744300    0.647600    2.549900
H       -3.058700    0.431900    0.962500
C       -2.259800   -2.176300    1.268600
C       -2.867900   -3.438700    1.294500
C       -1.310800   -2.693500   -0.814000
C       -2.694800   -4.326700    0.235600
H       -3.486700   -3.709500    2.143200
C       -1.914500   -3.940800   -0.856900
H       -0.683600   -2.348400   -1.634900
H       -3.171500   -5.302400    0.256800
H       -1.768300   -4.589400   -1.713600
N       -1.460600   -1.839500    0.224600
C       -0.809500    0.845700    2.352500
C       -1.327600   -0.456600    3.000900
H       -1.521500    1.664500    2.457600
H       -0.516300   -1.192900    3.100900
H       -1.634700   -0.234500    4.035000
C        0.545000    1.252800    2.663900
C        0.930000    2.495600    3.230500
C        2.828700    0.636300    2.493200
C        2.267100    2.748600    3.473500
H        0.159400    3.206700    3.510700
C        3.242500    1.788900    3.132100
H        3.537000   -0.107600    2.143700
H        2.566200    3.679400    3.948300
H        4.294800    1.956200    3.331900
N        1.524300    0.382200    2.230100

86
Y-3TSre,-1816.048061,i-245.35
Y       -0.542200    0.371800    0.387000
N       -1.503400   -0.698900   -1.403200
C       -1.247100   -0.523500   -2.712500
C       -0.110300    0.147400   -3.195300
C        1.076000    0.459200   -2.497800
N        1.190600    0.383800   -1.165100
H       -0.073200    0.293500   -4.268000
C        2.289600    0.809600   -3.335300
H        2.915200    1.554500   -2.836600
H        1.991700    1.188400   -4.315900
H        2.913100   -0.077900   -3.495700
C       -2.218500   -1.083700   -3.729600
H       -2.266800   -2.175400   -3.645800
H       -1.923900   -0.827700   -4.748800
H       -3.232900   -0.711000   -3.549400
C       -2.580200   -1.551300   -0.991900
C        2.496100    0.253600   -0.579600
C       -1.516400    2.198400    1.662700
H       -2.015200    2.651600    2.522800
H       -0.445500    2.400100    1.870400
Si      -2.231700    3.298400    0.262900
C       -1.736300    5.081400    0.632900
H       -2.083200    5.396400    1.623700
H       -2.165300    5.768200   -0.107400
H       -0.646100    5.200600    0.605700
C       -1.567600    2.857900   -1.462100
H       -0.473600    2.879900   -1.550600
H       -1.936300    3.631000   -2.149200
H       -1.925000    1.906000   -1.869000
C       -4.101700    3.064500    0.288900
H       -4.377800    2.010800    0.162400
H       -4.584500    3.635900   -0.512600
H       -4.526800    3.405300    1.240800
C       -4.857000   -1.821600   -0.197900
H       -5.840500   -1.401000   -0.008300
C       -3.853900   -1.018900   -0.745600
C        3.170000   -0.991900   -0.694400
C        3.043700    1.309500    0.184800
C       -3.333200   -3.700000   -0.161300
H       -3.130600   -4.744400    0.059100
C        4.393500   -1.144100   -0.035600
H        4.923400   -2.088900   -0.105700
C        4.280900    1.108500    0.815200
H        4.725900    1.916600    1.388200
C       -2.327600   -2.901100   -0.706900
C        2.570300   -2.164000   -1.472000
H        1.812100   -1.777800   -2.156400
C       -4.597300   -3.161600    0.102100
H       -5.376900   -3.784900    0.529500
C        2.350600    2.661600    0.321800
H        1.341700    2.571300   -0.106000
C        4.952300   -0.105700    0.710400
H        5.909700   -0.243500    1.204500
C        3.067100    3.750900   -0.498800
H        3.109700    3.486900   -1.560400
H        2.546400    4.711000   -0.405700
H        4.095000    3.887100   -0.145000
C        3.609700   -2.908000   -2.328900
H        3.109800   -3.645600   -2.966000
H        4.164200   -2.218600   -2.975200
H        4.338100   -3.449900   -1.715800
H       -1.335500   -3.301900   -0.896800
H       -4.045500    0.024100   -0.983900
C        2.204400    3.094900    1.793000
H        1.758700    2.302700    2.407600
H        3.175300    3.340700    2.235500
H        1.574400    3.988700    1.869500
C        1.845700   -3.140600   -0.525700
H        2.542100   -3.577200    0.198000
H        1.052300   -2.639000    0.039100
H        1.390100   -3.958300   -1.097200
C       -1.782900   -0.922800    2.159600
C       -2.036700    0.373900    2.682200
H       -2.622700   -1.528900    1.832900
H       -3.079100    0.663900    2.755700
H       -1.410800    0.721500    3.499000
C       -0.500000   -1.569400    2.387100
C       -0.324900   -2.914100    2.772500
C        1.830900   -1.218700    2.449900
C        0.953500   -3.364700    3.061500
H       -1.194900   -3.551200    2.891600
C        2.052000   -2.496000    2.932600
H        2.644800   -0.530400    2.250300
H        1.105200   -4.385100    3.402000
H        3.059400   -2.822600    3.164400
N        0.589200   -0.769800    2.158200

86
Y-3TSsi,-1816.041023,i-322.89
Y        0.457000    0.223600    0.302000
N        1.566900   -0.174900   -1.638300
C        1.343200    0.409800   -2.826900
C        0.120200    1.009800   -3.175900
C       -1.117100    0.932600   -2.500600
N       -1.244700    0.542800   -1.225300
H        0.079600    1.435400   -4.171400
C       -2.351900    1.232700   -3.325300
H       -2.721300    0.305500   -3.780300
H       -2.120800    1.927900   -4.136100
H       -3.164900    1.639600   -2.720900
C        2.441600    0.390000   -3.869300
H        3.368500    0.812500   -3.465800
H        2.157700    0.947400   -4.763600
H        2.670400   -0.641400   -4.160100
C        2.780700   -0.902200   -1.404400
C       -2.544900    0.176500   -0.725500
C        1.223400   -1.753800    1.612400
H        1.078100   -2.090200    0.560300
H        2.172400   -2.232300    1.865800
Si      -0.137100   -2.384800    2.782300
C        0.438700   -2.130300    4.563600
H        1.419300   -2.587000    4.745000
H       -0.270900   -2.594400    5.259000
H        0.504500   -1.068000    4.829000
C       -1.712900   -1.359800    2.518200
H       -1.562600   -0.295500    2.744900
H       -2.490600   -1.704300    3.211400
H       -2.145800   -1.446800    1.514400
C       -0.494000   -4.210000    2.462300
H       -0.836600   -4.385000    1.436600
H       -1.273100   -4.577200    3.142200
H        0.403200   -4.819100    2.624600
C        3.963800   -3.016900   -1.325700
H        3.992300   -4.083900   -1.527400
C        2.826000   -2.281300   -1.658100
C       -3.280100    1.041700    0.120300
C       -3.028800   -1.123100   -1.042300
C        5.023600   -1.012300   -0.484800
H        5.878500   -0.514700   -0.035400
C       -4.482900    0.557000    0.660800
H       -5.063200    1.209400    1.309100
C       -4.225700   -1.552800   -0.463100
H       -4.599500   -2.548000   -0.683900
C        3.888100   -0.269600   -0.819200
C       -2.896300    2.465400    0.554800
H       -3.854800    2.989400    0.662400
C        5.062800   -2.386100   -0.733600
H        5.946300   -2.961700   -0.474400
C       -2.262100   -2.072100   -1.963300
H       -1.472300   -1.510300   -2.467700
C       -4.950600   -0.722800    0.389400
H       -5.882700   -1.067700    0.827000
C       -3.158600   -2.679500   -3.058100
H       -3.687600   -1.901500   -3.619200
H       -2.551500   -3.257000   -3.763900
H       -3.910900   -3.358100   -2.641800
C       -2.264300    2.446500    1.960800
H       -2.094000    3.465300    2.326600
H       -2.896200    1.915900    2.679800
H       -1.285800    1.946200    1.957600
H        3.847100    0.799500   -0.630100
H        1.961700   -2.762600   -2.108500
C       -1.570400   -3.182600   -1.150600
H       -0.862900   -2.766500   -0.423800
H       -2.301400   -3.778100   -0.591700
H       -1.011500   -3.858000   -1.808900
C       -2.055200    3.332800   -0.395900
H       -1.008400    3.022200   -0.446000
H       -2.452900    3.331900   -1.414000
H       -2.067900    4.367200   -0.034600
C        1.310500    1.237300    2.584200
C        2.078300    0.053600    2.401000
H        0.761500    1.339700    3.516500
H        2.928600    0.090200    1.719100
H        2.272300   -0.531400    3.290200
C        1.414600    2.416500    1.758500
C        1.224500    3.738600    2.233200
C        1.831600    3.251800   -0.416400
C        1.400300    4.796200    1.362400
H        0.990300    3.900200    3.280400
C        1.737100    4.559600    0.011000
H        2.015700    2.988600   -1.454000
H        1.291500    5.815900    1.720700
H        1.890400    5.378400   -0.682800
N        1.646000    2.206400    0.425000

101
Y-3TSsyn,-2141.809391,i-214.57
Y        0.047600   -0.106000   -0.406500
N        0.234700    1.386700    1.334900
C        0.314800    0.894500    2.588300
C       -0.292000   -0.306400    3.001800
C       -1.341500   -1.019000    2.362400
N       -1.523100   -1.025000    1.041900
H       -0.146000   -0.556000    4.047700
C       -2.296100   -1.740500    3.293400
H       -2.758800   -1.026800    3.982800
H       -1.741900   -2.464900    3.901300
H       -3.084000   -2.265700    2.754700
C        1.049100    1.699300    3.642800
H        2.024200    2.023300    3.265100
H        1.195500    1.120700    4.557200
H        0.485700    2.604300    3.895700
C        0.454900    2.785400    1.124800
C       -2.805900   -1.366200    0.472200
C        4.146600    0.535000   -1.594600
H        4.582400    0.001400   -2.451000
H        4.389100    1.595000   -1.763100
Si       5.119300    0.065600   -0.009200
C        4.179600    0.649500    1.531400
H        4.149200    1.742900    1.604400
H        4.682800    0.278800    2.433300
H        3.149800    0.275000    1.552300
C        5.457800   -1.788400    0.142200
H        4.597000   -2.339100    0.530800
H        6.291300   -1.950900    0.836600
H        5.739600   -2.234700   -0.818700
C        6.768200    0.979400   -0.135100
H        7.333000    0.663500   -1.020700
H        7.395400    0.781000    0.742300
H        6.625400    2.064800   -0.202500
C       -0.433800    5.045700    1.123500
H       -1.245700    5.732400    1.346500
C       -0.580600    3.688700    1.408600
C       -3.043900   -2.618900   -0.151300
C       -3.802000   -0.354600    0.471900
C        1.788400    4.628900    0.275400
H        2.717200    4.989700   -0.157900
C       -4.258000   -2.787000   -0.833100
H       -4.456800   -3.740400   -1.316400
C       -4.994000   -0.583700   -0.226600
H       -5.761000    0.185400   -0.233900
C        1.644500    3.268700    0.563600
C       -2.108000   -3.834500   -0.146000
H       -2.739600   -4.673000   -0.464700
C        0.749300    5.521300    0.549000
H        0.862700    6.577700    0.324800
C       -3.652100    0.955700    1.245500
H       -2.662700    0.981000    1.709100
C       -5.219300   -1.781600   -0.894000
H       -6.149000   -1.946100   -1.431000
C       -4.696200    1.039100    2.377200
H       -4.647400    0.163400    3.032700
H       -4.527200    1.934200    2.987100
H       -5.714500    1.096300    1.976700
C       -0.988100   -3.735500   -1.193800
H       -0.414700   -4.668300   -1.233800
H       -1.387600   -3.535900   -2.193100
H       -0.277700   -2.943300   -0.945900
H        2.458200    2.581900    0.363000
H       -1.501200    3.308100    1.839300
C       -3.740300    2.186000    0.327400
H       -2.924100    2.194200   -0.397900
H       -4.684100    2.213000   -0.227900
H       -3.677300    3.108700    0.915600
C       -1.540600   -4.240400    1.223600
H       -0.816200   -3.515500    1.598900
H       -2.336200   -4.354900    1.965500
H       -1.026300   -5.204200    1.133800
C        2.054900   -0.988000   -1.985800
C        2.603300    0.404000   -1.654500
H        2.465000   -1.319500   -2.937100
H        2.213300    1.101000   -2.407600
H        2.234700    0.787900   -0.684300
C        2.178300   -2.038500   -0.970000
C        2.631100   -3.345600   -1.232100
C        1.790500   -2.601500    1.276400
C        2.673100   -4.269800   -0.197300
H        2.962400   -3.606500   -2.232000
C        2.266900   -3.892300    1.091400
H        1.416900   -2.253200    2.235000
H        3.036000   -5.276900   -0.381700
H        2.306400   -4.585800    1.923800
N        1.732800   -1.704800    0.275700
C       -1.104000   -0.552700   -2.615400
C        0.189900   -0.888100   -3.104500
H       -1.875900   -1.316600   -2.592200
H        0.323700   -1.913900   -3.433000
H        0.703400   -0.145900   -3.710700
C       -1.507400    0.849100   -2.583000
C       -2.696700    1.358300   -3.138800
C       -0.817100    3.014900   -1.987400
C       -2.892400    2.731000   -3.156700
H       -3.411200    0.675400   -3.585800
C       -1.924600    3.581900   -2.597100
H       -0.070300    3.619000   -1.485300
H       -3.785700    3.147400   -3.613400
H       -2.047200    4.659200   -2.607000
N       -0.620400    1.678600   -1.955300

101
Y-4Ciso,-3061.025572
Y        0.586400    0.293600    0.384800
N       -0.066600    1.435800   -1.526900
C        0.771500    2.040600   -2.392400
C        2.142600    1.753200   -2.491800
C        2.864300    0.660500   -1.957600
N        2.397200   -0.132800   -0.989100
H        2.681500    2.346000   -3.220500
C        4.226300    0.380900   -2.558800
H        5.004700    0.397600   -1.789700
H        4.480700    1.105400   -3.334200
H        4.245700   -0.621600   -2.998300
C        0.211600    3.064000   -3.358200
H       -0.460400    2.576900   -4.074500
H        1.005700    3.557800   -3.920900
H       -0.372100    3.824700   -2.828900
C       -1.462500    1.615700   -1.720400
C        3.107500   -1.351000   -0.673400
C       -3.993800   -1.730300    0.230900
H       -3.952500   -1.837500   -0.863000
H       -3.648700   -2.694800    0.631800
Si      -5.796000   -1.484400    0.786600
C       -6.843000   -2.934100    0.175200
H       -6.829300   -3.002300   -0.919500
H       -7.889200   -2.830000    0.487200
H       -6.473200   -3.887900    0.570900
C       -5.826700   -1.417100    2.681400
H       -5.405000   -2.331900    3.117500
H       -6.850700   -1.316900    3.060400
H       -5.251200   -0.565700    3.066300
C       -6.473600    0.141400    0.088200
H       -5.846400    0.993700    0.376200
H       -7.490400    0.335700    0.449400
H       -6.511000    0.110700   -1.007400
C       -3.577800    2.751800   -1.200900
H       -4.101900    3.525900   -0.651700
C       -2.204300    2.591900   -1.031400
C        2.695500   -2.550400   -1.300800
C        4.135700   -1.348500    0.297500
C       -3.567100    0.910000   -2.767000
H       -4.085100    0.239100   -3.443200
C        3.346900   -3.737900   -0.949900
H        3.049300   -4.666700   -1.427800
C        4.752800   -2.565600    0.617700
H        5.545000   -2.583300    1.360700
C       -2.192600    0.774600   -2.584700
C        1.577700   -2.574100   -2.337900
H        1.139000   -1.573600   -2.385400
C       -4.255900    1.907300   -2.078000
H       -5.326300    2.017600   -2.212300
C        4.558000   -0.076800    1.026100
H        4.073900    0.770300    0.530000
C        4.367800   -3.752200   -0.001400
H        4.861200   -4.685400    0.254800
C        6.076800    0.169800    0.977000
H        6.451000    0.174400   -0.052000
H        6.320700    1.135800    1.434000
H        6.628200   -0.601300    1.525400
C        2.123500   -2.901400   -3.741200
H        1.314200   -2.878900   -4.480100
H        2.887000   -2.181300   -4.056000
H        2.574600   -3.900000   -3.767400
C        4.066700   -0.099300    2.486900
H        2.986200   -0.279700    2.542100
H        4.552400   -0.903700    3.050600
H        4.279800    0.850300    2.991600
C        0.449300   -3.548500   -1.950800
H        0.794200   -4.588700   -1.955100
H        0.060700   -3.325700   -0.952800
H       -0.376100   -3.469600   -2.667400
C       -1.548000   -0.955000    0.451400
C       -3.013500   -0.610200    0.656100
H       -1.334100   -1.277900   -0.579400
H       -3.169800   -0.348000    1.713200
H       -3.258100    0.297500    0.095600
C       -0.888300   -1.810100    1.410600
C       -1.462200   -2.418400    2.561200
C        1.229200   -2.700800    2.017400
C       -0.671700   -3.198900    3.384400
H       -2.523900   -2.309400    2.751000
C        0.700600   -3.370000    3.105400
H        2.281600   -2.761500    1.757500
H       -1.115200   -3.702200    4.239800
H        1.328600   -4.003700    3.721700
N        0.474400   -1.918500    1.214100
C       -0.219700    1.806000    3.239600
C        0.090500    0.536300    3.546900
H       -1.207000    2.197500    3.477900
H        1.096000    0.140000    3.420100
H       -0.637200   -0.136700    3.985800
C        0.724000    2.749000    2.604300
C        0.839200    4.076700    3.026700
C        2.329100    3.092300    0.947500
C        1.754900    4.913700    2.392500
H        0.226400    4.434900    3.847400
C        2.519500    4.413200    1.335300
H        2.855200    2.674700    0.094000
H        1.866600    5.944800    2.713800
H        3.232400    5.037000    0.807300
N        1.454600    2.273600    1.565600
Cl      -1.365800    3.663700    0.090400
Cl      -1.341100   -0.480600   -3.462900

101
Y-4Csyn,-3061.027369
Y       -0.537900    0.361600   -0.348000
N       -0.010700    1.888100    1.320100
C       -0.841100    2.307500    2.295600
C       -2.019600    1.639600    2.666800
C       -2.448500    0.333800    2.332600
N       -1.910800   -0.394000    1.350400
H       -2.588800    2.121300    3.452000
C       -3.554800   -0.260100    3.179600
H       -4.393500   -0.584800    2.556200
H       -3.920100    0.451300    3.922100
H       -3.191200   -1.151900    3.701100
C       -0.477700    3.549200    3.082500
H        0.448300    3.379200    3.644200
H       -1.262100    3.815600    3.792800
H       -0.303200    4.400800    2.416500
C        1.249300    2.530900    1.192700
C       -2.263900   -1.790400    1.236400
C        4.388400    0.060900   -0.492000
H        5.183300    0.795400   -0.694400
H        4.210800    0.121500    0.591600
Si       5.160000   -1.651000   -0.823500
C        6.744600   -1.710300    0.209800
H        7.441200   -0.912300   -0.074800
H        7.266700   -2.666100    0.081100
H        6.526700   -1.595900    1.279000
C        4.032600   -3.072200   -0.281300
H        3.702200   -2.937400    0.755300
H        4.572600   -4.025800   -0.334000
H        3.140000   -3.161200   -0.908800
C        5.612200   -1.833500   -2.655000
H        4.732500   -1.887600   -3.306200
H        6.189500   -2.751900   -2.817000
H        6.229800   -0.993600   -2.996300
C        2.702300    4.233800    0.182100
H        2.807200    5.087400   -0.478200
C        1.454100    3.635900    0.345600
C       -1.437200   -2.745800    1.872400
C       -3.365600   -2.186900    0.443600
C        3.640100    2.632900    1.733200
H        4.484000    2.226400    2.278700
C       -1.748100   -4.100600    1.712100
H       -1.126800   -4.848100    2.196800
C       -3.635300   -3.556200    0.315000
H       -4.478800   -3.879800   -0.288100
C        2.384200    2.047600    1.874500
C       -0.229100   -2.337600    2.709200
H       -0.134700   -1.248600    2.661000
C        3.795300    3.727200    0.883200
H        4.771900    4.185200    0.765300
C       -4.230300   -1.175500   -0.301300
H       -3.947100   -0.175000    0.040000
C       -2.837900   -4.508600    0.945100
H       -3.063600   -5.565600    0.837500
C       -5.734100   -1.344300   -0.019200
H       -5.948800   -1.310800    1.053900
H       -6.303800   -0.544200   -0.506300
H       -6.112500   -2.297900   -0.402500
C       -0.412500   -2.716900    4.190800
H        0.447800   -2.378600    4.779600
H       -1.313200   -2.260000    4.615900
H       -0.497900   -3.802400    4.316100
C       -3.962200   -1.242500   -1.818500
H       -2.896400   -1.124600   -2.052600
H       -4.269200   -2.212500   -2.225500
H       -4.515100   -0.458700   -2.348400
C        1.075200   -2.932700    2.146300
H        1.087500   -4.025700    2.226100
H        1.204200   -2.674500    1.091700
H        1.937300   -2.548800    2.704000
C        1.848400   -0.244300   -0.816100
C        3.101300    0.515500   -1.220800
H        1.857500   -0.515000    0.249900
H        3.247800    0.456800   -2.308000
H        2.957600    1.584700   -1.010300
C        1.276400   -1.292500   -1.614900
C        1.722400   -1.766900   -2.880200
C       -0.544700   -2.817700   -1.714700
C        1.051700   -2.805900   -3.494900
H        2.623100   -1.354900   -3.318100
C       -0.093000   -3.374400   -2.895100
H       -1.439600   -3.173400   -1.214100
H        1.424000   -3.205000   -4.434900
H       -0.610300   -4.214700   -3.344100
N        0.087500   -1.785200   -1.109600
C       -0.975800    1.072700   -3.452300
C        0.260400    1.475800   -3.101900
H       -1.104200    0.317700   -4.226000
H        1.142000    1.029600   -3.546400
H        0.422100    2.312000   -2.423100
C       -2.199800    1.636600   -2.844700
C       -3.309900    2.036200   -3.595500
C       -3.232200    2.320300   -0.862700
C       -4.391300    2.620000   -2.939300
H       -3.306200    1.911000   -4.673300
C       -4.349700    2.778300   -1.549500
H       -3.155300    2.385900    0.220300
H       -5.256500    2.953900   -3.504000
H       -5.171700    3.234100   -1.008400
N       -2.186300    1.750900   -1.494400
Cl       0.077300    4.312000   -0.524900
Cl       2.209100    0.657200    2.928000

101
Y-4Piso,-3061.036744
Y       -0.546300   -0.094300   -0.434600
N       -0.423500   -1.852700    1.080300
C       -1.296800   -2.868600    1.240600
C       -2.540500   -2.941200    0.597500
C       -3.296400   -1.931200   -0.043400
N       -2.824300   -0.728700   -0.390000
H       -3.089900   -3.856200    0.783000
C       -4.766100   -2.260000   -0.234800
H       -4.902100   -3.330900   -0.407400
H       -5.213400   -1.704500   -1.059200
H       -5.319800   -2.000200    0.674400
C       -0.969700   -3.982300    2.215000
H       -0.075600   -4.534700    1.911600
H       -1.797200   -4.688100    2.301500
H       -0.772300   -3.561900    3.208100
C        0.745800   -1.821400    1.888400
C       -3.780100    0.309000   -0.696000
C        4.567400    1.156700    0.672100
H        3.906300    1.950400    1.045800
H        5.020200    0.711400    1.569800
Si       5.989500    1.967500   -0.315600
C        6.831300    0.651000   -1.388200
H        7.148000   -0.213300   -0.791600
H        7.723500    1.056800   -1.879300
H        6.165200    0.284500   -2.179700
C        5.339000    3.366200   -1.417100
H        4.678800    3.008100   -2.216100
H        6.171000    3.896100   -1.896700
H        4.778500    4.103700   -0.829100
C        7.219000    2.681300    0.927900
H        7.646200    1.896900    1.564200
H        6.739200    3.417300    1.584800
H        8.049600    3.185600    0.419800
C        1.982600   -0.822500    3.764600
H        1.998600   -0.125100    4.594800
C        0.837000   -0.933400    2.981100
C       -4.042800    0.692500   -2.035300
C       -4.406100    0.981500    0.383300
C        3.048500   -2.507600    2.400400
H        3.904600   -3.126000    2.154800
C       -4.946700    1.741300   -2.259800
H       -5.165500    2.036300   -3.283000
C       -5.292300    2.028300    0.100100
H       -5.772300    2.552000    0.921400
C        1.897000   -2.589400    1.618300
C       -3.411800    0.055700   -3.275100
H       -3.821300    0.613200   -4.125900
C        3.088700   -1.620200    3.473300
H        3.983700   -1.548000    4.082900
C       -4.131300    0.628600    1.844200
H       -3.490400   -0.256400    1.877800
C       -5.570400    2.408500   -1.208100
H       -6.266900    3.217100   -1.410100
C       -5.424100    0.294700    2.613600
H       -6.005700   -0.487200    2.114200
H       -5.181500   -0.053600    3.623700
H       -6.071700    1.172700    2.714600
C       -1.886300    0.241500   -3.354000
H       -1.515100    0.061200   -4.369000
H       -1.570500    1.246300   -3.051200
H       -1.384600   -0.517100   -2.737800
C       -3.368400    1.765800    2.549400
H       -2.412300    1.972300    2.061100
H       -3.949100    2.695000    2.546300
H       -3.168600    1.498600    3.593800
C       -3.783200   -1.420700   -3.501600
H       -3.350900   -2.067300   -2.731900
H       -4.868600   -1.560000   -3.494600
H       -3.408400   -1.757600   -4.475500
C        2.950000    0.517300   -1.271200
C        3.744000    0.054600   -0.020700
H        3.673700    0.955100   -1.970200
H        3.029800   -0.379800    0.685500
H        4.414200   -0.763300   -0.314300
C        2.410900   -0.702900   -2.001600
C        3.298200   -1.457000   -2.786900
C        0.704100   -2.215400   -2.521800
C        2.865000   -2.598900   -3.446600
H        4.330500   -1.132600   -2.868400
C        1.530500   -2.994400   -3.310900
H       -0.335200   -2.503100   -2.373000
H        3.553800   -3.175800   -4.056500
H        1.144200   -3.883800   -3.796300
N        1.118100   -1.090800   -1.888200
C        1.094200    1.495800    0.345000
C        1.936600    1.641800   -0.949300
H        1.724000    1.485000    1.234600
H        1.285100    1.791600   -1.825500
H        2.523600    2.570400   -0.890100
C        0.027000    2.492700    0.437500
C       -0.064000    3.544300    1.374300
C       -2.011600    3.175600   -0.535700
C       -1.119200    4.439900    1.292100
H        0.719000    3.658900    2.117000
C       -2.102000    4.273900    0.301900
H       -2.778800    2.959900   -1.270900
H       -1.179700    5.275400    1.984300
H       -2.933800    4.962800    0.208300
N       -0.990300    2.295100   -0.464200
Cl      -0.543900    0.080800    3.360300
Cl       1.917100   -3.672800    0.236800

86
Y-4Psi,-2735.266948
Y       -0.446300   -0.001400    0.513000
N       -0.267800    2.291700    0.294500
C       -1.193600    3.264800    0.177700
C       -2.540400    3.015600   -0.122800
C       -3.158200    1.771500   -0.368800
N       -2.524300    0.623700   -0.144000
H       -3.172100    3.889000   -0.233400
C       -4.566700    1.777100   -0.918200
H       -4.541900    1.972900   -1.996900
H       -5.160200    2.572100   -0.457500
H       -5.067900    0.819700   -0.760700
C       -0.767900    4.701900    0.378900
H       -0.214400    4.809400    1.318800
H       -1.628700    5.372300    0.404500
H       -0.105300    5.026500   -0.430700
C        1.089700    2.594800    0.536700
C       -2.995400   -0.681600   -0.482400
C        2.884400   -0.606300   -1.961300
H        2.492700   -1.044000   -2.889300
H        3.279700    0.383300   -2.232400
Si       4.345100   -1.650600   -1.295400
C        4.623500   -1.161200    0.514300
H        4.744300   -0.075500    0.620800
H        5.526300   -1.637100    0.915100
H        3.779700   -1.465200    1.146200
C        3.974600   -3.499300   -1.414900
H        3.168000   -3.792400   -0.734600
H        4.860900   -4.089100   -1.151300
H        3.681100   -3.783500   -2.432800
C        5.862500   -1.224600   -2.336200
H        5.697400   -1.455100   -3.395800
H        6.739500   -1.795200   -2.008400
H        6.113600   -0.159300   -2.263700
C        3.352400    3.134900   -0.239800
H        4.003500    3.454200   -1.046200
C        1.986000    3.003300   -0.475600
C       -3.361100   -1.566900    0.572900
C       -2.894500   -1.143200   -1.823600
C        3.031000    2.402100    2.045700
H        3.421000    2.151300    3.025500
C       -3.583500   -2.913900    0.254100
H       -3.871000   -3.602000    1.044800
C       -3.138900   -2.497100   -2.078100
H       -3.066600   -2.866000   -3.097000
C        1.668900    2.285900    1.785200
C       -3.626300   -1.122000    2.016000
H       -3.902400   -2.036400    2.554100
C        3.871000    2.838700    1.022100
H        4.936000    2.938600    1.204900
C       -2.538100   -0.212900   -2.979400
H       -2.409600    0.798200   -2.583500
C       -3.466900   -3.380800   -1.053100
H       -3.645600   -4.429100   -1.273600
C       -3.674700   -0.164200   -4.019700
H       -4.630900    0.103300   -3.557700
H       -3.447500    0.576600   -4.794100
H       -3.804300   -1.132800   -4.514900
C       -2.407100   -0.551000    2.766200
H       -2.629100   -0.435800    3.832900
H       -1.541800   -1.228500    2.718000
H       -2.154700    0.463900    2.422900
C       -1.204600   -0.604100   -3.644800
H       -0.377100   -0.573000   -2.928900
H       -1.245700   -1.617000   -4.061000
H       -0.972500    0.087200   -4.462400
C       -4.820200   -0.155500    2.126300
H       -4.577900    0.826500    1.711100
H       -5.694000   -0.549000    1.597500
H       -5.094600   -0.014400    3.177700
C        0.860100   -1.646300   -0.693800
C        1.724700   -0.412500   -0.962300
H        0.669600   -2.265300   -1.566700
H        1.111800    0.430900   -1.369300
H        2.156900   -0.038900   -0.019300
C        0.937300   -2.342600    0.559000
C        0.855700   -3.754800    0.717300
C        1.032000   -2.101700    2.915500
C        0.919400   -4.302600    1.981300
H        0.788500   -4.379700   -0.167400
C        1.039000   -3.466200    3.115500
H        1.073600   -1.398900    3.744000
H        0.897800   -5.381700    2.105800
H        1.121200   -3.878400    4.114900
N        0.949100   -1.541700    1.684200
Cl       1.371700    3.278800   -2.089700
Cl       0.600300    1.681100    3.065900

101
Y-4TSiso,-3060.989606,i-198.25
Y       -0.148500    0.195300    0.357400
N        0.273300   -1.358500   -1.368700
C       -0.122000   -1.159800   -2.637000
C       -0.982400   -0.122300   -3.045900
C       -1.950200    0.608000   -2.327800
N       -2.029000    0.681900   -0.987800
H       -1.097800   -0.056100   -4.123500
C       -2.983100    1.291600   -3.215900
H       -2.470100    2.001800   -3.875500
H       -3.740500    1.830600   -2.651000
H       -3.484700    0.564100   -3.860300
C        0.277000   -2.110800   -3.753300
H        0.927700   -1.601400   -4.471000
H       -0.621000   -2.433900   -4.289000
H        0.798100   -2.998000   -3.393700
C        1.155300   -2.422900   -1.050400
C       -3.345300    0.939000   -0.443300
C        4.217900   -0.309000    1.264200
H        4.145500   -0.444300    2.353300
H        4.507100   -1.289800    0.860700
Si       5.632800    0.914600    0.851300
C        5.408400    1.503400   -0.933100
H        5.347500    0.659400   -1.630300
H        6.247200    2.136300   -1.246200
H        4.490100    2.094000   -1.044700
C        5.596000    2.410600    2.014000
H        4.743100    3.067200    1.806200
H        6.504600    3.012800    1.892500
H        5.543100    2.107700    3.067000
C        7.266400   -0.009700    1.056900
H        7.328000   -0.868100    0.377000
H        7.387200   -0.386200    2.080100
H        8.120700    0.643800    0.843500
C        1.607300   -4.441800    0.285500
H        1.233100   -5.207800    0.955700
C        0.746000   -3.446200   -0.171000
C       -3.737800    2.209600    0.050800
C       -4.244200   -0.158400   -0.394500
C        3.383300   -3.462200   -1.022600
H        4.409700   -3.456700   -1.372500
C       -5.040900    2.350200    0.553200
H       -5.355300    3.322100    0.924900
C       -5.533600    0.044100    0.114000
H       -6.230400   -0.788200    0.138200
C        2.507600   -2.471900   -1.464900
C       -2.862500    3.462400    0.105700
H       -3.489600    4.230300    0.574700
C        2.933400   -4.443700   -0.141100
H        3.614200   -5.215000    0.204300
C       -3.866700   -1.559500   -0.876800
H       -2.794800   -1.577700   -1.088600
C       -5.939500    1.287300    0.583100
H       -6.944700    1.430400    0.968800
C       -4.608200   -1.922800   -2.178200
H       -4.408100   -1.200300   -2.974100
H       -4.296600   -2.912900   -2.530600
H       -5.692300   -1.948900   -2.018300
C       -1.638600    3.312700    1.023500
H       -1.167200    4.284700    1.205300
H       -1.897900    2.866300    1.988000
H       -0.870300    2.699800    0.543900
C       -4.130700   -2.631300    0.197200
H       -3.591900   -2.410400    1.122800
H       -5.195300   -2.713300    0.442300
H       -3.804000   -3.611600   -0.166900
C       -2.466100    4.016500   -1.272100
H       -1.807100    3.329300   -1.804200
H       -3.350800    4.194800   -1.891600
H       -1.933400    4.967600   -1.157100
C        2.194400    1.294600    1.308500
C        2.843000    0.063300    0.677600
H        2.766100    1.732100    2.119700
H        2.193100   -0.832200    0.795900
H        2.941500    0.213300   -0.398600
C        1.773900    2.330500    0.373200
C        2.053200    3.706900    0.528000
C        0.821700    2.745100   -1.740000
C        1.758000    4.575300   -0.509900
H        2.543300    4.055000    1.431300
C        1.161700    4.085500   -1.686500
H        0.303600    2.308500   -2.587900
H        2.005300    5.629600   -0.423700
H        0.944900    4.739500   -2.523500
N        1.091000    1.893400   -0.728900
C        0.431400   -0.939300    2.643600
C        1.082400    0.285100    2.919200
H        1.006500   -1.858200    2.711400
H        0.499000    1.122400    3.296400
H        2.080300    0.214100    3.331000
C       -1.012200   -1.028900    2.822900
C       -1.641700   -2.058800    3.547600
C       -3.034400    0.116500    2.606800
C       -2.989400   -1.936200    3.845700
H       -1.052700   -2.895400    3.907900
C       -3.693800   -0.806400    3.401100
H       -3.555000    0.969200    2.193200
H       -3.490400   -2.698900    4.434900
H       -4.743500   -0.665600    3.632100
N       -1.725700   -0.001800    2.285800
Cl      -0.924700   -3.474000    0.368800
Cl       3.145300   -1.258700   -2.562200

101
Y-4TSsyn,-3060.991084,i-221.11
Y        0.135400   -0.211800    0.180300
N        0.142700    1.456700   -1.478200
C        0.624200    1.272600   -2.722800
C        1.487200    0.228700   -3.091700
C        2.266400   -0.633500   -2.284400
N        2.034800   -0.878900   -0.991300
H        1.769900    0.227000   -4.138300
C        3.455000   -1.249800   -2.999400
H        4.110900   -0.461800   -3.382500
H        3.102000   -1.823400   -3.863600
H        4.039400   -1.907100   -2.357000
C        0.286400    2.286000   -3.798100
H       -0.795400    2.395000   -3.919600
H        0.716300    2.004800   -4.760800
H        0.686500    3.268300   -3.520100
C       -0.573100    2.650000   -1.198300
C        3.076500   -1.465700   -0.174000
C       -3.952400    0.218900    1.893000
H       -3.822400   -0.069200    2.946500
H       -4.170500    1.296900    1.906500
Si      -5.509300   -0.654200    1.196300
C       -5.426100   -0.692600   -0.693600
H       -5.332000    0.316900   -1.109800
H       -6.337000   -1.139700   -1.109600
H       -4.574700   -1.281800   -1.053500
C       -5.650800   -2.413800    1.881200
H       -4.839000   -3.063100    1.536700
H       -6.593800   -2.875600    1.564600
H       -5.637800   -2.414100    2.978000
C       -7.007000    0.348300    1.762500
H       -7.051100    0.418700    2.856200
H       -7.942600   -0.113100    1.424400
H       -6.978800    1.370000    1.364500
C       -0.610800    4.915500   -0.243600
H       -0.062200    5.751100    0.177400
C        0.078500    3.770800   -0.642000
C        3.072800   -2.840900    0.174400
C        4.071600   -0.591500    0.340700
C       -2.673600    3.910500   -1.001700
H       -3.742900    3.959000   -1.175700
C        4.018400   -3.279000    1.114500
H        4.024100   -4.329400    1.395800
C        4.986100   -1.089500    1.276500
H        5.750100   -0.428600    1.675100
C       -1.964500    2.776400   -1.396900
C        2.127300   -3.931400   -0.349700
H        2.682400   -4.867200   -0.206700
C       -1.993900    4.974200   -0.411100
H       -2.539300    5.860700   -0.103800
C        4.243300    0.847800   -0.146600
H        3.410900    1.101200   -0.808300
C        4.951600   -2.418400    1.683600
H        5.668900   -2.791000    2.409300
C        5.548400    0.978200   -0.960500
H        5.600100    0.240500   -1.766700
H        5.622400    1.977900   -1.403800
H        6.425900    0.829100   -0.321000
C        0.865300   -4.056200    0.520200
H        0.270100   -4.925200    0.217400
H        1.118600   -4.162000    1.580400
H        0.219400   -3.181200    0.415500
C        4.229400    1.874000    0.997800
H        3.264700    1.886800    1.506700
H        5.004900    1.666600    1.743100
H        4.414500    2.879700    0.603900
C        1.760200   -3.896500   -1.840600
H        1.116800   -3.051800   -2.091800
H        2.652900   -3.853900   -2.470200
H        1.216100   -4.812400   -2.098000
C       -2.081700   -1.434700    1.170400
C       -2.616300    0.015100    1.142300
H       -2.603400   -2.028100    1.915700
H       -1.896000    0.714700    1.607700
H       -2.755900    0.341000    0.106200
C       -2.058600   -2.138500   -0.119700
C       -2.617700   -3.407400   -0.363400
C       -1.372800   -1.992200   -2.367500
C       -2.577600   -3.931000   -1.649500
H       -3.096800   -3.948300    0.445100
C       -1.966800   -3.206000   -2.684000
H       -0.829600   -1.401900   -3.100100
H       -3.030200   -4.896900   -1.855400
H       -1.935000   -3.584800   -3.699300
N       -1.406200   -1.485000   -1.122800
C        0.889300   -1.128600    2.448700
C       -0.453800   -1.558900    2.611200
H        1.680000   -1.873200    2.424200
H       -0.604300   -2.627400    2.719000
H       -1.108000   -0.944300    3.224600
C        1.237900    0.247000    2.790200
C        2.219100    0.609300    3.733100
C        0.636200    2.501000    2.509600
C        2.347600    1.941900    4.091800
H        2.818600   -0.165600    4.198300
C        1.524400    2.909100    3.489400
H        0.012200    3.208000    1.973600
H        3.072300    2.236300    4.845400
H        1.596600    3.957000    3.758000
N        0.510600    1.206700    2.142800
Cl       1.820200    3.730200   -0.466600
Cl      -2.840600    1.500400   -2.227100

13
thf,-232.452865
O        0.000400   -1.251600    0.000900
C       -1.163900   -0.430400   -0.134900
C        1.164500   -0.429500    0.133800
C       -0.732900    0.995600    0.232000
H       -1.526900   -0.476000   -1.173900
H       -1.952200   -0.825100    0.517200
C        0.731800    0.996500   -0.231500
H        1.530100   -0.475600    1.171800
H        1.951600   -0.823200   -0.520500
H       -0.787300    1.144400    1.317300
H       -1.346500    1.763600   -0.249000
H        1.344800    1.764600    0.250300
H        0.786000    1.146700   -1.316600

