25
Complex 3
B        1.940303000      1.595319000      1.255533000
N        0.526087000      1.375631000      2.002545000
N        1.361874000      1.854901000     -0.159098000
F        2.723906000      0.455198000      1.308219000
F        2.602576000      2.681363000      1.794058000
C       -0.007430000      1.749955000     -0.154681000
C       -0.491238000      1.936672000     -1.445990000
H       -1.524673000      1.914772000     -1.755012000
C        0.632426000      2.158985000     -2.243703000
H        0.644863000      2.347963000     -3.305703000
C        1.756066000      2.096668000     -1.415283000
H        2.796507000      2.216097000     -1.673661000
C       -0.455779000      1.471540000      1.142207000
H       -1.491049000      1.334412000      1.423413000
C        0.335351000      1.181644000      3.383893000
C        1.354919000      0.601010000      4.132531000
H        2.274309000      0.302782000      3.647551000
C        1.177666000      0.388400000      5.489640000
H        1.974192000     -0.070229000      6.062426000
C       -0.008601000      0.750107000      6.110607000
H       -0.143866000      0.580150000      7.171487000
C       -1.018178000      1.342360000      5.364595000
H       -1.941989000      1.645814000      5.841825000
C       -0.848845000      1.568156000      4.010018000
H       -1.630399000      2.066186000      3.450359000

25
Complex 3 (singlet state)
B        1.894345000      1.354492000      1.242343000
N        0.510129000      1.421831000      2.026618000
N        1.339703000      1.696825000     -0.144732000
F        2.462951000      0.083615000      1.308929000
F        2.808796000      2.294303000      1.714272000
C       -0.040620000      1.898151000     -0.117126000
C       -0.474679000      2.209791000     -1.424464000
H       -1.487941000      2.418552000     -1.727382000
C        0.661747000      2.187952000     -2.218765000
H        0.715891000      2.378268000     -3.279567000
C        1.765692000      1.869760000     -1.398795000
H        2.803515000      1.766170000     -1.673323000
C       -0.537247000      1.733086000      1.161212000
H       -1.559474000      1.831862000      1.476832000
C        0.334228000      1.207909000      3.342995000
C        1.458173000      0.915669000      4.167195000
H        2.441322000      0.869049000      3.721494000
C        1.295470000      0.700589000      5.509256000
H        2.158796000      0.481552000      6.123724000
C        0.025332000      0.762113000      6.092975000
H       -0.092904000      0.590818000      7.154844000
C       -1.087422000      1.043170000      5.302849000
H       -2.070496000      1.087878000      5.753864000
C       -0.953268000      1.264760000      3.954831000
H       -1.833040000      1.477691000      3.367699000
63
Complex 4
N       11.344230000     -4.869967000      6.908326000
N       10.413624000     -6.702428000      8.103623000
C       10.079143000     -5.176487000      6.470700000
C        9.681236000     -4.272954000      5.486930000
H        8.738202000     -4.264450000      4.963588000
C       10.744145000     -3.382668000      5.350691000
H       10.804487000     -2.538658000      4.680970000
C       11.742684000     -3.777324000      6.247813000
H       12.702798000     -3.318828000      6.417349000
C        9.596609000     -6.281067000      7.172816000
H        8.661480000     -6.786715000      6.967827000
C       10.051291000     -7.883248000      8.816120000
C       10.928184000     -8.955177000      8.942471000
H       11.914983000     -8.895398000      8.509321000
C       10.523391000    -10.105697000      9.602141000
H       11.215469000    -10.934594000      9.689355000
C        9.245737000    -10.209033000     10.129915000
H        8.936573000    -11.111912000     10.642047000
C        8.364910000     -9.146441000      9.990561000
H        7.362505000     -9.209640000     10.396268000
C        8.763986000     -7.990311000      9.341831000
H        8.077788000     -7.157144000      9.256454000
C       13.044143000     -6.806295000      7.892011000
C       13.760922000     -7.311601000      9.002648000
C       14.849331000     -8.158140000      8.821481000
H       15.371373000     -8.527804000      9.699655000
C       15.278642000     -8.557036000      7.564520000
C       14.543873000     -8.109217000      6.479897000
H       14.825752000     -8.434879000      5.482686000
C       13.441057000     -7.266046000      6.618910000
C       13.389529000     -7.028855000     10.436125000
H       13.797537000     -7.809467000     11.080267000
H       12.311867000     -6.997589000     10.589747000
H       13.784910000     -6.070770000     10.779525000
C       16.463120000     -9.461354000      7.397767000
H       16.301346000    -10.419574000      7.898133000
H       17.360861000     -9.018983000      7.836538000
H       16.664206000     -9.660360000      6.344634000
C       12.718542000     -6.923164000      5.341548000
H       12.850520000     -5.878682000      5.054910000
H       11.645412000     -7.099538000      5.416989000
H       13.098141000     -7.539376000      4.525995000
C       12.004479000     -4.682976000      9.336355000
C       13.205175000     -3.935263000      9.322801000
C       13.428677000     -2.924784000     10.256487000
H       14.368392000     -2.380563000     10.214167000
C       12.506105000     -2.597157000     11.235024000
C       11.321762000     -3.315813000     11.238788000
H       10.566121000     -3.083555000     11.983789000
C       11.056064000     -4.325699000     10.316062000
C       14.352880000     -4.169078000      8.369823000
H       14.875319000     -3.229059000      8.181876000
H       14.060713000     -4.596767000      7.415537000
H       15.077262000     -4.864887000      8.802641000
C       12.760040000     -1.493496000     12.218340000
H       12.440592000     -0.527949000     11.814881000
H       13.821819000     -1.410131000     12.456181000
H       12.211038000     -1.656220000     13.147081000
C        9.717669000     -4.994727000     10.453288000
H        9.152042000     -4.541601000     11.267890000
H        9.814675000     -6.057630000     10.675376000
H        9.118411000     -4.900862000      9.546349000
B       11.791524000     -5.779116000      8.125536000

63
Complex 4 (singlet state)
N       11.526550000     -4.796426000      7.152366000
N       10.399521000     -6.524739000      8.317450000
C       10.165789000     -4.729901000      6.925030000
C        9.905725000     -3.694050000      6.026259000
H        8.941046000     -3.404836000      5.637797000
C       11.159969000     -3.136367000      5.702590000
H       11.349771000     -2.325392000      5.014139000
C       12.128041000     -3.821929000      6.412655000
H       13.193766000     -3.673432000      6.404190000
C        9.504445000     -5.748053000      7.611688000
H        8.442988000     -5.934499000      7.612862000
C       10.059030000     -7.805736000      8.710490000
C       10.818141000     -8.506389000      9.661223000
H       11.698429000     -8.049119000     10.082878000
C       10.464936000     -9.779119000     10.069661000
H       11.080851000    -10.283036000     10.806555000
C        9.336361000    -10.408101000      9.558315000
H        9.060204000    -11.403480000      9.884106000
C        8.575196000     -9.730223000      8.615706000
H        7.697126000    -10.202417000      8.188416000
C        8.924024000     -8.458387000      8.193360000
H        8.324803000     -7.981348000      7.429107000
C       13.017334000     -6.934032000      8.011073000
C       13.931715000     -7.372743000      8.989634000
C       14.936940000     -8.282441000      8.673189000
H       15.617969000     -8.601108000      9.457817000
C       15.087579000     -8.798389000      7.396736000
C       14.158661000     -8.407837000      6.443017000
H       14.221835000     -8.828735000      5.443445000
C       13.136064000     -7.505867000      6.724062000
C       13.899443000     -6.942899000     10.434489000
H       14.015448000     -7.809356000     11.089577000
H       12.970606000     -6.447616000     10.721147000
H       14.715527000     -6.256980000     10.673912000
C       16.206318000     -9.740454000      7.065847000
H       16.357724000    -10.472105000      7.862012000
H       17.148655000     -9.198512000      6.943530000
H       16.011829000    -10.277450000      6.136811000
C       12.170653000     -7.211937000      5.607275000
H       12.314689000     -6.210667000      5.196475000
H       11.135098000     -7.267595000      5.944126000
H       12.307780000     -7.931172000      4.798755000
C       12.113479000     -4.778190000      9.529988000
C       13.261102000     -3.886264000      9.409277000
C       13.264964000     -2.681165000     10.064905000
H       14.091277000     -1.996740000      9.912920000
C       12.247636000     -2.320714000     10.953122000
C       11.221331000     -3.247638000     11.206492000
H       10.468713000     -2.995489000     11.944586000
C       11.156778000     -4.460428000     10.571850000
C       14.467197000     -4.205733000      8.586253000
H       14.903757000     -3.290198000      8.187745000
H       14.271688000     -4.909411000      7.784112000
H       15.225426000     -4.669140000      9.224172000
C       12.267474000     -1.017519000     11.657192000
H       11.449167000     -0.391554000     11.285163000
H       13.204597000     -0.485868000     11.506759000
H       12.089243000     -1.153196000     12.726332000
C       10.064750000     -5.392812000     10.983769000
H        9.656270000     -5.074913000     11.942294000
H       10.412454000     -6.420605000     11.075921000
H        9.258454000     -5.395062000     10.248451000
B       11.830955000     -5.848689000      8.298304000

63
Complex 4-3E-endo
N       10.100296000     -6.645296000      9.473026000
N       10.010512000     -9.622240000      9.547370000
C        9.163823000     -7.477570000      8.876018000
C        8.077380000     -6.714430000      8.504373000
H        7.175442000     -7.099954000      8.052917000
C        8.335705000     -5.381810000      8.887190000
H        7.695693000     -4.525064000      8.746552000
C        9.563622000     -5.377838000      9.490185000
H       10.132852000     -4.557375000      9.896352000
C        9.192934000     -8.913271000      8.874125000
H        8.407501000     -9.369641000      8.260386000
C        9.856526000    -11.012665000      9.532002000
C       10.997497000    -11.811549000      9.432009000
H       11.962150000    -11.327809000      9.337848000
C       10.888262000    -13.191716000      9.426332000
H       11.781492000    -13.798532000      9.332480000
C        9.645022000    -13.801013000      9.544930000
H        9.563736000    -14.881138000      9.550774000
C        8.509602000    -13.013252000      9.669281000
H        7.536304000    -13.477298000      9.779655000
C        8.609823000    -11.630497000      9.663130000
H        7.721858000    -11.021641000      9.787680000
C       12.419491000     -7.770446000      8.882419000
C       13.279521000     -8.730989000      9.454098000
C       14.117097000     -9.484060000      8.644074000
H       14.762745000    -10.226825000      9.103366000
C       14.155508000     -9.312418000      7.264581000
C       13.320938000     -8.354115000      6.710529000
H       13.347175000     -8.186352000      5.638039000
C       12.452933000     -7.590143000      7.486717000
C       13.274638000     -9.008743000     10.929343000
H       13.998881000     -9.784176000     11.179967000
H       12.286407000     -9.350700000     11.247931000
H       13.512864000     -8.116431000     11.509862000
C       15.060952000    -10.146970000      6.409644000
H       14.657178000    -11.156094000      6.287569000
H       16.049293000    -10.248904000      6.861875000
H       15.178470000     -9.714732000      5.415547000
C       11.611946000     -6.562359000      6.777885000
H       11.656869000     -5.585096000      7.261673000
H       10.559575000     -6.853725000      6.746141000
H       11.952825000     -6.437620000      5.750028000
C       12.068922000     -6.006013000     10.987403000
C       13.167365000     -5.132931000     10.844069000
C       13.613112000     -4.398858000     11.934398000
H       14.449705000     -3.719282000     11.802560000
C       13.023925000     -4.513143000     13.189240000
C       11.953317000     -5.383955000     13.325933000
H       11.485921000     -5.500099000     14.299123000
C       11.459525000     -6.117500000     12.251087000
C       13.860798000     -4.939989000      9.524063000
H       14.675270000     -4.221890000      9.619329000
H       13.175480000     -4.561002000      8.761664000
H       14.270803000     -5.877696000      9.146457000
C       13.541116000     -3.722111000     14.352604000
H       13.516452000     -2.650875000     14.139311000
H       14.580168000     -3.981204000     14.570579000
H       12.950653000     -3.904474000     15.250536000
C       10.290247000     -7.032595000     12.501361000
H       10.238919000     -7.303218000     13.556560000
H       10.343910000     -7.951865000     11.916390000
H        9.347650000     -6.543186000     12.240642000
B       11.520488000     -6.859034000      9.785317000

63
Complex 4-3E-endo BP86
N       10.104365000     -6.634064000      9.426211000
N       10.009442000     -9.631343000      9.531262000
C        9.149922000     -7.478397000      8.838197000
C        8.055594000     -6.700611000      8.459478000
H        7.142289000     -7.087311000      8.016315000
C        8.324272000     -5.360476000      8.828762000
H        7.684052000     -4.496804000      8.679987000
C        9.565968000     -5.353153000      9.432928000
H       10.145618000     -4.526104000      9.827581000
C        9.165538000     -8.915012000      8.866260000
H        8.350161000     -9.378648000      8.283217000
C        9.828878000    -11.024849000      9.569766000
C       10.962027000    -11.855675000      9.474699000
H       11.937827000    -11.389812000      9.334871000
C       10.829877000    -13.242402000      9.532594000
H       11.716270000    -13.871886000      9.442126000
C        9.571437000    -13.829107000      9.712431000
H        9.472689000    -14.913329000      9.770114000
C        8.443956000    -13.011066000      9.832409000
H        7.460763000    -13.456544000      9.991527000
C        8.565588000    -11.622397000      9.761390000
H        7.685765000    -10.989587000      9.884873000
C       12.444241000     -7.754359000      8.834128000
C       13.333000000     -8.712681000      9.398300000
C       14.187509000     -9.449561000      8.573806000
H       14.851710000    -10.188171000      9.030080000
C       14.220443000     -9.267035000      7.185440000
C       13.358414000     -8.314454000      6.637410000
H       13.379020000     -8.137390000      5.558969000
C       12.471747000     -7.566092000      7.425165000
C       13.342460000     -9.008594000     10.879703000
H       14.083183000     -9.782023000     11.118711000
H       12.355154000     -9.367414000     11.206416000
H       13.574635000     -8.114820000     11.473443000
C       15.147158000    -10.080113000      6.316336000
H       14.763272000    -11.103483000      6.183164000
H       16.144700000    -10.168360000      6.768496000
H       15.255850000     -9.634442000      5.319451000
C       11.609341000     -6.542494000      6.715866000
H       11.646284000     -5.557399000      7.200039000
H       10.552669000     -6.846094000      6.691474000
H       11.942735000     -6.415208000      5.678379000
C       12.067682000     -6.022173000     10.981272000
C       13.182022000     -5.143984000     10.870374000
C       13.612743000     -4.418952000     11.985804000
H       14.459060000     -3.736335000     11.874637000
C       12.998137000     -4.546535000     13.238441000
C       11.914152000     -5.421642000     13.344890000
H       11.427136000     -5.549771000     14.315021000
C       11.431167000     -6.144828000     12.245878000
C       13.908855000     -4.933275000      9.559807000
H       14.722015000     -4.206966000      9.680951000
H       13.236463000     -4.550417000      8.778206000
H       14.337164000     -5.869963000      9.179829000
C       13.499525000     -3.767961000     14.429124000
H       13.482425000     -2.686404000     14.230686000
H       14.540804000     -4.032869000     14.664894000
H       12.888975000     -3.961831000     15.319709000
C       10.247969000     -7.064310000     12.472418000
H       10.173767000     -7.338646000     13.532637000
H       10.311907000     -7.988117000     11.882411000
H        9.304112000     -6.571539000     12.193678000
B       11.535183000     -6.858132000      9.752085000

63
Complex 4-3E-exo
N       10.018598000     -6.545215000      9.266216000
N        8.715223000     -3.198625000      9.959974000
C        9.134181000     -5.470859000      9.409619000
C        7.876804000     -5.899995000      9.058188000
H        6.999009000     -5.273810000      9.034645000
C        7.968256000     -7.262017000      8.695399000
H        7.163684000     -7.904948000      8.374480000
C        9.279385000     -7.619913000      8.816725000
H        9.759559000     -8.570201000      8.651418000
C        9.557288000     -4.131197000      9.729346000
H       10.632472000     -3.939931000      9.734564000
C        9.193035000     -1.924332000     10.284384000
C        8.477326000     -0.818401000      9.821053000
H        7.595066000     -0.987196000      9.215035000
C        8.897068000      0.466716000     10.119412000
H        8.338080000      1.314101000      9.740056000
C       10.021053000      0.672356000     10.909396000
H       10.340800000      1.678074000     11.153693000
C       10.720721000     -0.422618000     11.397901000
H       11.586176000     -0.271864000     12.033040000
C       10.314543000     -1.711741000     11.091979000
H       10.850252000     -2.559856000     11.503651000
C       12.236537000     -7.820852000      8.934117000
C       12.898308000     -8.826800000      9.667975000
C       13.641284000     -9.794180000      9.003925000
H       14.136950000    -10.564664000      9.586654000
C       13.777964000     -9.797193000      7.621063000
C       13.133450000     -8.798347000      6.905443000
H       13.239822000     -8.768818000      5.825296000
C       12.359401000     -7.825929000      7.530111000
C       12.794379000     -8.916248000     11.164908000
H       13.442899000     -9.703109000     11.549822000
H       11.773570000     -9.151432000     11.478018000
H       13.071151000     -7.977350000     11.645646000
C       14.584232000    -10.854152000      6.929055000
H       14.024251000    -11.791903000      6.872215000
H       15.509120000    -11.063753000      7.469481000
H       14.837457000    -10.557547000      5.910950000
C       11.700795000     -6.790187000      6.658289000
H       11.748220000     -5.789010000      7.088607000
H       10.643918000     -7.019152000      6.499484000
H       12.181240000     -6.755307000      5.680352000
C       12.026596000     -5.743466000     10.752755000
C       13.197480000     -4.990721000     10.518452000
C       13.730672000     -4.205882000     11.530420000
H       14.622977000     -3.622266000     11.325456000
C       13.160605000     -4.152067000     12.797806000
C       12.021137000     -4.907731000     13.027162000
H       11.568203000     -4.895585000     14.013732000
C       11.439955000     -5.689401000     12.032598000
C       13.869501000     -4.971953000      9.174604000
H       14.800434000     -4.406947000      9.216936000
H       13.235822000     -4.499573000      8.418651000
H       14.094028000     -5.979646000      8.822885000
C       13.770799000     -3.312094000     13.878118000
H       13.855197000     -2.269219000     13.563449000
H       14.780403000     -3.655924000     14.116432000
H       13.176529000     -3.346293000     14.791165000
C       10.205908000     -6.471034000     12.395604000
H       10.164107000     -6.633676000     13.472769000
H       10.166332000     -7.445492000     11.908647000
H        9.297607000     -5.933635000     12.110061000
B       11.418741000     -6.680909000      9.648184000

63
Complex 4-3E-exo BP86
N       10.011346000     -6.552580000      9.303510000
N        8.680914000     -3.153572000      9.861256000
C        9.113258000     -5.464483000      9.431073000
C        7.845305000     -5.912520000      9.079035000
H        6.959215000     -5.286937000      9.045557000
C        7.941796000     -7.283679000      8.734267000
H        7.133685000     -7.937434000      8.421389000
C        9.266171000     -7.642371000      8.860081000
H        9.751072000     -8.599634000      8.708561000
C        9.534388000     -4.118897000      9.727919000
H       10.617730000     -3.943297000      9.808099000
C        9.143199000     -1.868326000     10.191104000
C        8.449252000     -0.763611000      9.658566000
H        7.603151000     -0.950140000      8.996170000
C        8.847236000      0.537923000      9.959167000
H        8.306558000      1.380468000      9.525827000
C        9.925546000      0.766416000     10.821963000
H       10.226442000      1.784760000     11.069126000
C       10.602012000     -0.323559000     11.379627000
H       11.428253000     -0.154159000     12.071469000
C       10.220124000     -1.629570000     11.071166000
H       10.734809000     -2.471956000     11.536493000
C       12.243815000     -7.817053000      8.933700000
C       12.921239000     -8.841180000      9.652448000
C       13.655482000     -9.811677000      8.961858000
H       14.159253000    -10.594876000      9.534047000
C       13.772485000     -9.802808000      7.566772000
C       13.116251000     -8.786295000      6.866245000
H       13.209233000     -8.744455000      5.778054000
C       12.348657000     -7.810507000      7.515280000
C       12.842690000     -8.948149000     11.159530000
H       13.487890000     -9.756190000     11.525562000
H       11.817907000     -9.168544000     11.494273000
H       13.147146000     -8.014669000     11.649915000
C       14.568473000    -10.862573000      6.847376000
H       14.003128000    -11.805842000      6.792303000
H       15.508716000    -11.081794000      7.371688000
H       14.805410000    -10.557565000      5.820393000
C       11.681867000     -6.755571000      6.655851000
H       11.742898000     -5.752248000      7.096918000
H       10.613937000     -6.974794000      6.507552000
H       12.151146000     -6.715233000      5.664894000
C       12.048098000     -5.759331000     10.793448000
C       13.247599000     -5.023036000     10.570607000
C       13.801287000     -4.258458000     11.601142000
H       14.713929000     -3.691040000     11.402104000
C       13.228011000     -4.205225000     12.878136000
C       12.061386000     -4.942120000     13.097341000
H       11.605827000     -4.932673000     14.090564000
C       11.458584000     -5.705145000     12.087610000
C       13.930226000     -4.997282000      9.221584000
H       14.876273000     -4.444776000      9.275206000
H       13.304662000     -4.502888000      8.462945000
H       14.141236000     -6.009565000      8.853776000
C       13.863555000     -3.392438000     13.977800000
H       13.991176000     -2.343709000     13.673021000
H       14.865015000     -3.776407000     14.223037000
H       13.258691000     -3.413021000     14.892670000
C       10.204849000     -6.474500000     12.450176000
H       10.144502000     -6.616786000     13.536467000
H       10.165209000     -7.464338000     11.978836000
H        9.297439000     -5.935600000     12.138881000
B       11.429922000     -6.683398000      9.676036000

63
TS1 (-81.7)
N       11.158764000     -4.907241000      7.011714000
N       10.325777000     -7.105349000      8.193475000
C       10.063429000     -5.563746000      6.469369000
C        9.510494000     -4.771309000      5.458231000
H        8.624709000     -5.009761000      4.875868000
C       10.288830000     -3.596392000      5.396292000
H       10.148366000     -2.750765000      4.728942000
C       11.278302000     -3.704590000      6.374046000
H       12.071105000     -3.010169000      6.635485000
C        9.665825000     -6.756279000      7.132946000
H        8.824896000     -7.346829000      6.745542000
C        9.931600000     -8.253217000      8.915041000
C       10.839869000     -9.303785000      9.129697000
H       11.843222000     -9.234053000      8.710425000
C       10.446683000    -10.429106000      9.853521000
H       11.156794000    -11.244630000     10.002179000
C        9.154676000    -10.522717000     10.380689000
H        8.854942000    -11.404669000     10.948572000
C        8.250948000     -9.477122000     10.174520000
H        7.240459000     -9.536218000     10.582803000
C        8.632751000     -8.348348000      9.447815000
H        7.932755000     -7.524681000      9.297631000
C       13.120937000     -6.619778000      7.826509000
C       13.653207000     -7.344384000      8.935103000
C       14.632223000     -8.324187000      8.741069000
H       15.005069000     -8.873077000      9.611068000
C       15.144404000     -8.624989000      7.474898000
C       14.626906000     -7.913599000      6.391381000
H       15.008366000     -8.126325000      5.388403000
C       13.633532000     -6.932795000      6.536606000
C       13.197511000     -7.115154000     10.359728000
H       13.471297000     -7.973910000     10.987244000
H       12.112957000     -6.968772000     10.432983000
H       13.669517000     -6.220323000     10.791850000
C       16.214776000     -9.670122000      7.295861000
H       15.920519000    -10.625279000      7.755641000
H       17.154248000     -9.360374000      7.779519000
H       16.425742000     -9.850327000      6.233584000
C       13.196274000     -6.234533000      5.266634000
H       13.369489000     -5.150081000      5.310488000
H       12.127493000     -6.376686000      5.055626000
H       13.762005000     -6.624695000      4.410616000
C       12.239368000     -4.430089000      9.290831000
C       13.495908000     -3.773997000      9.423032000
C       13.671965000     -2.781281000     10.398032000
H       14.645076000     -2.286464000     10.470782000
C       12.651424000     -2.403265000     11.272666000
C       11.413187000     -3.035197000     11.125664000
H       10.587762000     -2.750665000     11.784817000
C       11.187033000     -4.013994000     10.149920000
C       14.686784000     -4.067941000      8.533401000
H       15.445998000     -3.282999000      8.649596000
H       14.417990000     -4.119003000      7.469459000
H       15.156082000     -5.030637000      8.782743000
C       12.862658000     -1.323260000     12.302616000
H       12.550457000     -0.341555000     11.911239000
H       13.920859000     -1.240652000     12.585429000
H       12.272685000     -1.513047000     13.209768000
C        9.801494000     -4.608074000     10.069500000
H        9.118801000     -4.088251000     10.754170000
H        9.800010000     -5.674763000     10.335203000
H        9.388192000     -4.533672000      9.054080000
B       12.039896000     -5.487029000      8.106815000

63
TS1 BP86 (-84.7)
N       11.165705000     -4.903169000      7.003341000
N       10.334750000     -7.084603000      8.195702000
C       10.060816000     -5.552221000      6.468118000
C        9.511007000     -4.760548000      5.453789000
H        8.622294000     -4.994165000      4.875589000
C       10.300133000     -3.593137000      5.383037000
H       10.164244000     -2.750179000      4.712782000
C       11.293094000     -3.704766000      6.358199000
H       12.091498000     -3.015645000      6.612053000
C        9.665923000     -6.741261000      7.137230000
H        8.822479000     -7.333097000      6.761140000
C        9.940881000     -8.233789000      8.921272000
C       10.847393000     -9.285863000      9.135286000
H       11.850017000     -9.217329000      8.716390000
C       10.452754000    -10.411651000      9.858523000
H       11.161363000    -11.227287000     10.007062000
C        9.160085000    -10.504499000     10.384700000
H        8.859128000    -11.386007000     10.951050000
C        8.257363000     -9.457824000     10.178320000
H        7.247139000     -9.516272000     10.585193000
C        8.641096000     -8.328551000      9.452820000
H        7.941602000     -7.505715000      9.303152000
C       13.124939000     -6.624195000      7.821426000
C       13.669518000     -7.341968000      8.929615000
C       14.650799000     -8.319594000      8.733400000
H       15.031942000     -8.861470000      9.603084000
C       15.153012000     -8.627338000      7.464902000
C       14.623386000     -7.924600000      6.381600000
H       14.995135000     -8.143566000      5.377266000
C       13.627865000     -6.945717000      6.528772000
C       13.228082000     -7.107635000     10.359671000
H       13.499359000     -7.968297000     10.984524000
H       12.146668000     -6.951281000     10.443859000
H       13.712095000     -6.218211000     10.787989000
C       16.225165000     -9.672336000      7.282789000
H       15.934732000    -10.626238000      7.746081000
H       17.166554000     -9.360150000      7.759468000
H       16.429884000     -9.855353000      6.220441000
C       13.175756000     -6.263129000      5.253652000
H       13.354746000     -5.179938000      5.278487000
H       12.104133000     -6.403390000      5.060207000
H       13.726601000     -6.668968000      4.396033000
C       12.230814000     -4.439059000      9.294943000
C       13.486884000     -3.782402000      9.435440000
C       13.658246000     -2.789663000     10.411873000
H       14.630937000     -2.296816000     10.490194000
C       12.633259000     -2.410742000     11.281183000
C       11.395933000     -3.042888000     11.127321000
H       10.567439000     -2.758334000     11.781237000
C       11.174526000     -4.021988000     10.150391000
C       14.686022000     -4.078709000      8.555232000
H       15.444729000     -3.295105000      8.676958000
H       14.426536000     -4.130713000      7.489963000
H       15.151882000     -5.040910000      8.809380000
C       12.838150000     -1.329729000     12.313651000
H       12.531898000     -0.347813000     11.919955000
H       13.893193000     -1.249922000     12.606309000
H       12.240076000     -1.518285000     13.215061000
C        9.786327000     -4.612296000     10.065869000
H        9.101320000     -4.083562000     10.740302000
H        9.778809000     -5.675352000     10.342611000
H        9.380141000     -4.545710000      9.047918000
B       12.037040000     -5.495252000      8.105571000

63
TS2 (-118.2)
N       10.005702000     -6.626505000      9.659391000
N        9.742421000     -9.566027000      8.113934000
C        9.022846000     -7.576344000      9.304408000
C        7.805271000     -6.934334000      9.236603000
H        6.856666000     -7.416547000      9.014157000
C        8.020863000     -5.545467000      9.497424000
H        7.274226000     -4.756293000      9.482229000
C        9.352862000     -5.393321000      9.774685000
H        9.922359000     -4.510236000     10.042243000
C        9.210480000     -9.034294000      9.151092000
H        8.774608000     -9.662836000      9.951497000
C        9.883488000    -10.965670000      8.058262000
C        9.625372000    -11.608558000      6.834651000
H        9.312748000    -11.006224000      5.980105000
C        9.750344000    -12.992331000      6.728107000
H        9.529705000    -13.482257000      5.778087000
C       10.170418000    -13.751094000      7.826643000
H       10.285273000    -14.832312000      7.735320000
C       10.461671000    -13.112972000      9.035486000
H       10.811942000    -13.694717000      9.890322000
C       10.317700000    -11.730463000      9.156503000
H       10.578957000    -11.229782000     10.089854000
C       12.290306000     -7.960012000      9.408968000
C       12.986094000     -8.884639000     10.232606000
C       13.827752000     -9.841730000      9.655118000
H       14.343142000    -10.552189000     10.307808000
C       14.033132000     -9.910342000      8.273717000
C       13.359604000     -8.985955000      7.470081000
H       13.514228000     -9.008724000      6.387462000
C       12.487772000     -8.031012000      8.003784000
C       12.810735000     -8.905406000     11.732990000
H       13.524065000     -9.596674000     12.200395000
H       11.799510000     -9.239738000     12.014849000
H       12.955555000     -7.910094000     12.174531000
C       14.924017000    -10.965078000      7.671340000
H       14.357992000    -11.893417000      7.491698000
H       15.758071000    -11.218042000      8.340374000
H       15.335796000    -10.641176000      6.705865000
C       11.783913000     -7.103009000      7.041702000
H       11.704456000     -6.074451000      7.417753000
H       10.761691000     -7.466515000      6.856729000
H       12.310557000     -7.071004000      6.078586000
C       12.025525000     -5.725590000     11.016247000
C       13.162018000     -4.937551000     10.684451000
C       13.691645000     -4.041908000     11.619594000
H       14.556616000     -3.436033000     11.334561000
C       13.153521000     -3.901568000     12.903684000
C       12.042682000     -4.684276000     13.229167000
H       11.608959000     -4.602037000     14.229872000
C       11.464712000     -5.575536000     12.315139000
C       13.805928000     -4.994853000      9.318942000
H       14.722197000     -4.390914000      9.296408000
H       13.133535000     -4.600922000      8.541330000
H       14.061117000     -6.023522000      9.032233000
C       13.769159000     -2.956348000     13.902614000
H       13.968313000     -1.973598000     13.451430000
H       14.733942000     -3.343414000     14.266508000
H       13.116497000     -2.812308000     14.773489000
C       10.264285000     -6.372349000     12.778327000
H       10.166793000     -6.320048000     13.870587000
H       10.332489000     -7.432462000     12.498430000
H        9.331570000     -5.985841000     12.340136000
B       11.421266000     -6.794549000     10.014021000

63
TS2 BP86 (-119.4)
N       10.018799000     -6.634953000      9.659577000
N        9.742161000     -9.585452000      8.116838000
C        9.034364000     -7.581601000      9.294947000
C        7.819636000     -6.934403000      9.215687000
H        6.871896000     -7.412643000      8.985222000
C        8.037890000     -5.545787000      9.478499000
H        7.295008000     -4.754314000      9.455610000
C        9.367722000     -5.398291000      9.768806000
H        9.936926000     -4.516995000     10.038670000
C        9.210226000     -9.042490000      9.148498000
H        8.755323000     -9.662391000      9.943720000
C        9.849457000    -10.989741000      8.061306000
C        9.587814000    -11.623058000      6.833109000
H        9.303882000    -11.011098000      5.976495000
C        9.671807000    -13.010141000      6.725805000
H        9.448909000    -13.491525000      5.772880000
C       10.053997000    -13.783035000      7.828686000
H       10.136618000    -14.866389000      7.737124000
C       10.348539000    -13.155606000      9.042671000
H       10.668855000    -13.748522000      9.900499000
C       10.245871000    -11.769145000      9.164008000
H       10.507926000    -11.278745000     10.101470000
C       12.310187000     -7.963973000      9.410837000
C       13.028010000     -8.875719000     10.231512000
C       13.887699000     -9.814919000      9.650704000
H       14.421385000    -10.512512000     10.301190000
C       14.091404000     -9.877908000      8.268439000
C       13.392990000     -8.969795000      7.467188000
H       13.544854000     -8.988390000      6.384971000
C       12.502486000     -8.033490000      8.003943000
C       12.862721000     -8.898537000     11.734141000
H       13.591647000     -9.575023000     12.197619000
H       11.860695000     -9.251057000     12.023304000
H       12.992269000     -7.900723000     12.173053000
C       15.011046000    -10.907840000      7.662737000
H       14.472534000    -11.851189000      7.481335000
H       15.852206000    -11.137909000      8.330102000
H       15.413026000    -10.570625000      6.698422000
C       11.778702000     -7.118970000      7.041747000
H       11.686166000     -6.090983000      7.414443000
H       10.761632000     -7.497951000      6.863738000
H       12.299313000     -7.082205000      6.076247000
C       12.032440000     -5.733346000     11.024532000
C       13.163859000     -4.936808000     10.693774000
C       13.682814000     -4.033011000     11.627689000
H       14.543035000     -3.421531000     11.343492000
C       13.138807000     -3.891977000     12.909629000
C       12.033561000     -4.683503000     13.234524000
H       11.595691000     -4.601279000     14.232496000
C       11.466611000     -5.583305000     12.321732000
C       13.813410000     -4.993871000      9.329654000
H       14.725877000     -4.385294000      9.308158000
H       13.141959000     -4.606255000      8.548976000
H       14.075626000     -6.021157000      9.047028000
C       13.742959000     -2.936360000     13.907774000
H       13.936471000     -1.954706000     13.453399000
H       14.708253000     -3.313949000     14.278511000
H       13.085425000     -2.792923000     14.774226000
C       10.269883000     -6.388839000     12.782962000
H       10.166335000     -6.333624000     13.873888000
H       10.348658000     -7.448794000     12.507727000
H        9.336554000     -6.012153000     12.339035000
B       11.434252000     -6.804687000     10.019523000

45
Complex 5
N       -0.747740000     -1.596213000      0.191374000
N       -2.557774000     -0.090477000      0.081064000
C       -0.316732000     -0.288351000      0.186643000
H        1.699556000      0.620982000      0.266396000
C        0.325848000     -2.385704000      0.270573000
H        0.245526000     -3.461027000      0.290093000
H        2.490380000     -1.959678000      0.355622000
C        1.477966000     -1.590332000      0.306066000
C       -3.845165000      1.733874000     -0.900463000
C       -6.190248000      0.556167000     -0.010261000
H       -7.102792000      0.087152000      0.336273000
C        1.075202000     -0.258335000      0.256606000
H       -2.941555000      2.180630000     -1.294741000
C       -1.417580000      0.560646000      0.093990000
C       -4.974140000     -0.053444000      0.248324000
C       -3.791843000      0.538430000     -0.184905000
C       -6.242321000      1.758900000     -0.699118000
H       -7.194777000      2.233756000     -0.898706000
C       -5.064419000      2.341652000     -1.143634000
H       -5.091834000      3.269945000     -1.700950000
H       -4.945147000     -0.983441000      0.799623000
H       -1.369350000      1.638754000      0.030710000
B       -2.304783000     -1.664523000      0.246328000
C       -2.975544000     -2.413599000     -1.043996000
C       -2.447572000     -2.220717000     -2.319244000
C       -4.114661000     -3.209916000     -1.004933000
C       -2.975939000     -2.792241000     -3.464846000
C       -4.678520000     -3.794891000     -2.128335000
C       -4.102408000     -3.589524000     -3.368711000
F       -1.377457000     -1.429310000     -2.499286000
F       -4.749735000     -3.443975000      0.155910000
F       -2.415714000     -2.572676000     -4.657057000
F       -5.774803000     -4.550494000     -2.023394000
F       -4.629772000     -4.145135000     -4.456817000
C       -2.668057000     -2.238731000      1.743072000
C       -2.467674000     -3.588704000      2.016470000
C       -2.999869000     -1.468369000      2.851535000
C       -2.608275000     -4.152537000      3.271362000
C       -3.153445000     -1.994475000      4.127366000
C       -2.958156000     -3.345236000      4.340940000
F       -2.101048000     -4.420162000      1.023185000
F       -3.181855000     -0.141117000      2.748909000
F       -2.405321000     -5.458367000      3.462350000
F       -3.477971000     -1.200734000      5.151399000
F       -3.095698000     -3.863456000      5.559611000

45
Complex 5 (singlet state)
N       -0.776799000     -1.575103000      0.168986000
N       -2.555590000     -0.068569000      0.047826000
C       -0.299847000     -0.270972000      0.092457000
H        1.773435000      0.544979000      0.039284000
C        0.269570000     -2.404814000      0.200323000
H        0.155007000     -3.475412000      0.255030000
H        2.455695000     -2.060776000      0.167564000
C        1.459742000     -1.645796000      0.152725000
C       -3.814524000      1.899843000     -0.598338000
C       -6.158824000      0.445270000     -0.171932000
H       -7.075099000     -0.101596000      0.008175000
C        1.114533000     -0.306504000      0.090064000
H       -2.916800000      2.467601000     -0.788296000
C       -1.344984000      0.625364000      0.013587000
C       -4.952955000     -0.161703000      0.054127000
C       -3.735079000      0.542716000     -0.163125000
C       -6.216315000      1.769795000     -0.619488000
H       -7.173518000      2.241402000     -0.797641000
C       -5.036283000      2.482578000     -0.824715000
H       -5.080358000      3.507495000     -1.169814000
H       -4.921246000     -1.171673000      0.435314000
H       -1.285460000      1.698459000     -0.000526000
B       -2.320035000     -1.630749000      0.242421000
C       -2.979982000     -2.435480000     -1.040983000
C       -2.455836000     -2.247993000     -2.319060000
C       -4.078845000     -3.286057000     -0.993960000
C       -2.952955000     -2.865639000     -3.455222000
C       -4.611919000     -3.919676000     -2.105976000
C       -4.042209000     -3.711629000     -3.348675000
F       -1.418979000     -1.416328000     -2.514941000
F       -4.713838000     -3.523847000      0.168956000
F       -2.395259000     -2.647042000     -4.649343000
F       -5.673554000     -4.722447000     -1.988538000
F       -4.540051000     -4.310523000     -4.428269000
C       -2.706787000     -2.196608000      1.747735000
C       -2.482728000     -3.534617000      2.055800000
C       -3.088615000     -1.414498000      2.831001000
C       -2.642013000     -4.076879000      3.318084000
C       -3.261128000     -1.916337000      4.113892000
C       -3.037150000     -3.256990000      4.361982000
F       -2.079442000     -4.382522000      1.088757000
F       -3.308739000     -0.094699000      2.694858000
F       -2.413154000     -5.374277000      3.541312000
F       -3.633649000     -1.109650000      5.112329000
F       -3.190654000     -3.753102000      5.588649000

43
Complex 6
N       10.189658000     -2.971221000      2.212485000
N       10.588075000     -0.729245000      1.628478000
C        9.254091000     -0.945261000      1.891193000
C        9.066338000     -2.292756000      2.224570000
C        8.552331000      0.253831000      1.751507000
C        9.506658000      1.207760000      1.394474000
H        9.333257000      2.254881000      1.194673000
C       10.750867000      0.563967000      1.332720000
H       11.719331000      0.976346000      1.092092000
C       12.589299000     -1.893879000      2.940746000
C       12.566470000     -1.494156000      4.268092000
H       11.629857000     -1.217250000      4.743933000
C       13.748085000     -1.446733000      5.006784000
H       13.727682000     -1.136073000      6.045920000
C       14.956639000     -1.796513000      4.414919000
H       15.872004000     -1.756936000      4.995295000
C       15.000277000     -2.193212000      3.082107000
H       15.949364000     -2.459232000      2.628073000
C       13.818849000     -2.240045000      2.351929000
C       13.633615000     -2.627350000      0.941360000
C       14.599979000     -3.034226000      0.029429000
H       15.644620000     -3.105551000      0.314905000
C       14.213079000     -3.352204000     -1.268244000
H       14.958164000     -3.670465000     -1.989588000
C       12.878166000     -3.263550000     -1.647396000
H       12.589663000     -3.512763000     -2.663128000
C       11.914169000     -2.855288000     -0.726653000
H       10.875331000     -2.789095000     -1.037871000
C       12.280344000     -2.534936000      0.571330000
B       11.422347000     -2.022322000      1.833277000
C       10.231996000     -4.369507000      2.406981000
C        9.161989000     -5.175379000      2.018339000
C       11.361608000     -4.952529000      2.976072000
C        9.212578000     -6.544161000      2.228368000
C       11.405807000     -6.323708000      3.174190000
C       10.333046000     -7.125308000      2.807970000
H        8.300796000     -4.739684000      1.525833000
H       12.192417000     -4.327205000      3.275347000
H        8.376272000     -7.160557000      1.919511000
H       12.287000000     -6.766949000      3.623764000
H       10.373154000     -8.196928000      2.964092000
H        7.492153000      0.401485000      1.890241000
H        8.118701000     -2.750234000      2.477665000

43
Complex 6 (singlet state)
N       10.114435000     -3.043442000      2.166414000
N       10.610049000     -0.816148000      1.609102000
C        9.251316000     -0.963331000      1.782597000
C        8.955286000     -2.296003000      2.109454000
C        8.645333000      0.280956000      1.576876000
C        9.692096000      1.183736000      1.273450000
H        9.591067000      2.237700000      1.053446000
C       10.885846000      0.482641000      1.303022000
H       11.894482000      0.825140000      1.125053000
C       12.516914000     -1.994503000      2.967378000
C       12.474920000     -1.683240000      4.314617000
H       11.526749000     -1.531553000      4.817739000
C       13.657057000     -1.571627000      5.035064000
H       13.623276000     -1.339342000      6.093260000
C       14.915306000     -1.754077000      4.422755000
H       15.814028000     -1.656822000      5.018926000
C       14.998472000     -2.051442000      3.087731000
H       15.960563000     -2.189673000      2.609912000
C       13.800437000     -2.174367000      2.355268000
C       13.666117000     -2.504486000      0.971524000
C       14.703810000     -2.765148000      0.053732000
H       15.742412000     -2.705335000      0.354610000
C       14.364538000     -3.096165000     -1.231771000
H       15.134120000     -3.305774000     -1.963999000
C       13.008250000     -3.168926000     -1.615471000
H       12.771770000     -3.439067000     -2.638268000
C       11.983843000     -2.902158000     -0.716520000
H       10.953534000     -2.962150000     -1.047931000
C       12.285839000     -2.568758000      0.591614000
B       11.349514000     -2.139696000      1.846814000
C       10.138365000     -4.400003000      2.401542000
C        8.963697000     -5.172682000      2.502091000
C       11.365074000     -5.074126000      2.550909000
C        9.028229000     -6.535321000      2.744384000
C       11.413618000     -6.435186000      2.791992000
C       10.247225000     -7.187078000      2.894106000
H        7.990947000     -4.715521000      2.376887000
H       12.291770000     -4.521838000      2.487626000
H        8.103233000     -7.098850000      2.812430000
H       12.381646000     -6.912862000      2.904465000
H       10.288707000     -8.253157000      3.083645000
H        7.590310000      0.504983000      1.636574000
H        7.981924000     -2.699436000      2.332732000

78
Complex 7
N        0.067274000      0.543464000     17.979011000
N       -1.743563000      0.373062000     16.480386000
C       -1.723804000      1.597753000     17.112033000
C        1.771649000     -0.545760000     12.995113000
F        2.396973000     -0.561729000     11.820197000
C       -2.795973000      2.369005000     16.662402000
H       -3.044138000      3.369767000     16.978705000
C        0.445027000     -0.515354000     15.504968000
C       -2.785442000      0.355312000     15.646930000
H       -3.014265000     -0.502185000     15.034300000
C       -3.467096000      1.576759000     15.736716000
H       -4.357332000      1.836652000     15.185724000
C        0.048043000     -1.331224000     14.449354000
F       -1.020382000     -2.136374000     14.598814000
C        2.086807000     -0.628561000     18.624477000
H        2.119746000     -1.109980000     17.656519000
C        2.194321000      0.299542000     14.002562000
F        3.234561000      1.111254000     13.795499000
C       -0.835133000     -1.883906000     17.594958000
C        1.529007000      0.307154000     15.221532000
F        1.998249000      1.180196000     16.129294000
C        1.074360000      0.278415000     18.923200000
C        1.075245000      0.897255000     20.172256000
H        0.275158000      1.567584000     20.456867000
C       -0.656558000      1.641878000     18.002520000
H       -0.427633000      2.468364000     18.660474000
C        0.682252000     -1.371027000     13.221290000
F        0.254732000     -2.187841000     12.255526000
C       -1.858138000     -1.944100000     18.539439000
F       -2.560913000     -0.841803000     18.847664000
C       -0.468626000     -4.255462000     18.072291000
F        0.223982000     -5.374007000     17.842501000
C       -1.506039000     -4.265847000     18.986806000
F       -1.821258000     -5.383795000     19.635771000
C       -2.205312000     -3.096107000     19.225752000
F       -3.197350000     -3.085194000     20.119182000
C       -0.151828000     -3.080405000     17.407557000
F        0.888386000     -3.153222000     16.559720000
B       -0.483337000     -0.464236000     16.860774000
N        4.092985000     -0.539007000     21.733103000
N        5.903603000     -0.367526000     23.231799000
C        5.886055000     -1.591328000     22.598442000
C        2.390684000      0.532550000     26.721082000
F        1.767039000      0.542690000     27.896951000
C        6.959078000     -2.361611000     23.047648000
H        7.208865000     -3.361614000     22.730212000
C        3.713902000      0.514392000     24.209280000
C        6.945203000     -0.349208000     24.065612000
H        7.172540000      0.507933000     24.679301000
C        7.628578000     -1.569599000     23.974717000
H        8.518973000     -1.828917000     24.525722000
C        4.109736000      1.328210000     25.266903000
F        5.175614000      2.136936000     25.118744000
C        2.072820000      0.632435000     21.088141000
H        2.039596000      1.113435000     22.056313000
C        1.969009000     -0.310603000     25.711390000
F        0.931871000     -1.126508000     25.917381000
C        4.991214000      1.889652000     22.121520000
C        2.632472000     -0.312014000     24.491414000
F        2.164827000     -1.183791000     23.581647000
C        3.085509000     -0.274266000     20.789277000
C        3.084481000     -0.893135000     19.540229000
H        3.884215000     -1.563824000     19.255551000
C        4.818698000     -1.636180000     21.708128000
H        4.591111000     -2.462370000     21.049313000
C        3.476922000      1.362214000     26.495896000
F        3.903153000      2.177380000     27.463618000
C        6.012835000      1.952790000     21.175739000
F        6.716550000      0.851910000     20.864554000
C        4.622096000      4.261963000     21.649931000
F        3.929073000      5.379554000     21.883306000
C        5.657961000      4.275124000     20.733696000
F        5.970884000      5.394628000     20.086309000
C        6.357906000      3.106503000     20.491237000
F        7.348424000      3.098217000     19.596104000
C        4.307165000      3.085167000     22.312484000
F        3.267600000      3.155018000     23.161372000
B        4.641811000      0.467917000     22.853169000

78
Complex 7 (singlet state)
N        0.035362000      0.499789000     18.052214000
N       -1.744737000      0.326265000     16.519412000
C       -1.775815000      1.538526000     17.184620000
C        1.841992000     -0.541975000     13.083134000
F        2.487092000     -0.540923000     11.918829000
C       -2.887512000      2.276827000     16.739140000
H       -3.177881000      3.258850000     17.076070000
C        0.470138000     -0.544161000     15.569305000
C       -2.785776000      0.280932000     15.687239000
H       -2.980375000     -0.570918000     15.055841000
C       -3.518420000      1.478293000     15.799370000
H       -4.413479000      1.710482000     15.243928000
C        0.065293000     -1.310930000     14.480099000
F       -1.031715000     -2.085070000     14.584858000
C        1.929860000     -0.810681000     18.738213000
H        1.847096000     -1.414067000     17.845407000
C        2.279581000      0.248867000     14.127692000
F        3.356951000      1.022098000     13.968172000
C       -0.884549000     -1.940796000     17.593733000
C        1.591714000      0.242122000     15.334135000
F        2.078872000      1.063132000     16.280296000
C        1.029741000      0.262560000     18.943176000
C        1.216764000      1.068393000     20.099742000
H        0.531121000      1.871123000     20.326723000
C       -0.733729000      1.619141000     18.085721000
H       -0.524024000      2.450055000     18.737794000
C        0.718114000     -1.331849000     13.261416000
F        0.276094000     -2.095648000     12.259347000
C       -1.938478000     -2.009192000     18.503810000
F       -2.608297000     -0.898013000     18.850749000
C       -0.632106000     -4.350141000     17.949988000
F        0.022520000     -5.482398000     17.679753000
C       -1.700973000     -4.366362000     18.827433000
F       -2.087618000     -5.503862000     19.398664000
C       -2.355204000     -3.181214000     19.113184000
F       -3.375340000     -3.176240000     19.974355000
C       -0.246579000     -3.154888000     17.362520000
F        0.819531000     -3.225328000     16.545563000
B       -0.488524000     -0.501896000     16.906951000
N        4.122012000     -0.497167000     21.661072000
N        5.905407000     -0.322827000     23.190032000
C        5.936298000     -1.534581000     22.523905000
C        2.325327000      0.535372000     26.635973000
F        1.682896000      0.532157000     27.801751000
C        7.049869000     -2.271974000     22.966205000
H        7.340500000     -3.253447000     22.627898000
C        3.691170000      0.542563000     24.146474000
C        6.948519000     -0.276872000     24.019617000
H        7.143806000      0.574800000     24.651015000
C        7.683229000     -1.472587000     23.903580000
H        8.580690000     -1.703564000     24.455643000
C        4.097308000      1.308847000     25.235518000
F        5.190632000      2.087778000     25.127628000
C        2.225503000      0.812095000     20.976994000
H        2.307864000      1.415055000     21.870104000
C        1.885933000     -0.254279000     25.591264000
F        0.809529000     -1.028563000     25.752168000
C        5.039458000      1.944828000     22.122262000
C        2.570809000     -0.245044000     24.383117000
F        2.081775000     -1.064798000     23.436834000
C        3.126347000     -0.260499000     20.771442000
C        2.938730000     -1.066805000     19.615292000
H        3.624258000     -1.869585000     19.388210000
C        4.892199000     -1.615787000     21.625262000
H        4.682120000     -2.446423000     20.972980000
C        3.447743000      1.326935000     26.455983000
F        3.890898000      2.090395000     27.457813000
C        6.089110000      2.016555000     21.207485000
F        6.756522000      0.906488000     20.852458000
C        4.786326000      4.355716000     21.777285000
F        4.134068000      5.487262000     22.056088000
C        5.850243000      4.374972000     20.893910000
F        6.234380000      5.514648000     20.325324000
C        6.502662000      3.190764000     20.600130000
F        7.518346000      3.188958000     19.733702000
C        4.403316000      3.158222000     22.361822000
F        3.343297000      3.226098000     23.186925000
B        4.646895000      0.503804000     22.806560000

45
Complex 8
N       -0.741592000     -1.407321000      0.153626000
N       -2.679476000     -0.064706000      0.132318000
C       -0.424000000     -0.072263000      0.061285000
H        1.514376000      1.004998000     -0.010180000
C        0.397746000     -2.102502000      0.211430000
H        0.405753000     -3.179634000      0.293926000
H        2.524833000     -1.497672000      0.164667000
C        1.482299000     -1.215133000      0.146828000
C       -4.207194000      1.510064000     -0.928241000
C       -6.308094000      0.492785000      0.569936000
H       -7.125608000      0.090177000      1.157025000
C        0.965074000      0.077692000      0.054246000
H       -3.397648000      1.881108000     -1.546034000
C       -1.605725000      0.680225000      0.030831000
C       -5.036770000     -0.039472000      0.720113000
C       -3.976593000      0.475087000     -0.022369000
C       -6.535619000      1.536130000     -0.317832000
H       -7.531725000      1.947751000     -0.433150000
C       -5.480168000      2.040938000     -1.066301000
H       -5.648562000      2.842300000     -1.776480000
H       -4.857397000     -0.842318000      1.423064000
H       -1.661221000      1.757814000     -0.063215000
B       -2.286776000     -1.634076000      0.240585000
C       -2.871296000     -2.401374000     -1.051859000
C       -2.127164000     -2.516444000     -2.229969000
C       -4.164381000     -2.935271000     -1.065651000
C       -2.641041000     -3.132471000     -3.365461000
C       -4.690409000     -3.550849000     -2.194127000
C       -3.928529000     -3.652572000     -3.351551000
H       -1.117308000     -2.119029000     -2.265790000
H       -4.777019000     -2.875714000     -0.171983000
H       -2.034239000     -3.206744000     -4.262179000
H       -5.697089000     -3.955510000     -2.169549000
H       -4.334395000     -4.135788000     -4.234248000
C       -2.641095000     -2.264691000      1.685708000
C       -2.819533000     -3.642054000      1.842856000
C       -2.653175000     -1.486465000      2.848216000
C       -3.007373000     -4.216960000      3.095303000
C       -2.845827000     -2.047554000      4.103948000
C       -3.024072000     -3.420130000      4.231927000
H       -2.813015000     -4.283579000      0.967551000
H       -2.510973000     -0.411635000      2.775773000
H       -3.142803000     -5.290143000      3.182714000
H       -2.854783000     -1.414280000      4.985041000
H       -3.174904000     -3.863667000      5.210485000

45
Complex 8 (singlet state)
N       -0.788088000     -1.452483000      0.104856000
N       -2.658090000     -0.057471000      0.064998000
C       -0.396213000     -0.128519000     -0.011533000
H        1.621636000      0.822681000     -0.152749000
C        0.306137000     -2.212123000      0.130409000
H        0.255634000     -3.288402000      0.221127000
H        2.474989000     -1.735499000      0.026608000
C        1.453164000     -1.382538000      0.029272000
C       -4.065579000      1.896798000     -0.291658000
C       -6.302320000      0.261975000      0.060240000
H       -7.173779000     -0.368075000      0.199772000
C        1.022666000     -0.070895000     -0.062354000
H       -3.212980000      2.542326000     -0.440479000
C       -1.501871000      0.705932000     -0.046798000
C       -5.048428000     -0.293474000      0.154411000
C       -3.887797000      0.506993000     -0.022909000
C       -6.460784000      1.625256000     -0.210692000
H       -7.453700000      2.055389000     -0.284977000
C       -5.333958000      2.427958000     -0.382176000
H       -5.449986000      3.485481000     -0.592522000
H       -4.931496000     -1.345533000      0.370117000
H       -1.493000000      1.778338000     -0.110119000
B       -2.335652000     -1.620190000      0.216461000
C       -2.917616000     -2.455239000     -1.049904000
C       -2.406249000     -2.208238000     -2.329704000
C       -3.931347000     -3.410781000     -0.951114000
C       -2.877667000     -2.876983000     -3.451903000
C       -4.411941000     -4.090428000     -2.065625000
C       -3.885575000     -3.825797000     -3.322441000
H       -1.614776000     -1.474645000     -2.455553000
H       -4.356236000     -3.641800000      0.021183000
H       -2.455786000     -2.661869000     -4.428365000
H       -5.196691000     -4.831075000     -1.950360000
H       -4.254538000     -4.355399000     -4.194563000
C       -2.702778000     -2.196264000      1.686534000
C       -2.504876000     -3.552187000      1.974069000
C       -3.103120000     -1.380018000      2.748286000
C       -2.702173000     -4.070115000      3.247898000
C       -3.310589000     -1.886716000      4.026663000
C       -3.110687000     -3.236784000      4.282052000
H       -2.187554000     -4.225656000      1.183000000
H       -3.250285000     -0.317055000      2.582847000
H       -2.536355000     -5.126365000      3.434351000
H       -3.622028000     -1.223490000      4.827349000
H       -3.268116000     -3.635858000      5.278463000

78
Complex 9
N       -0.042480000      0.552659000     18.109295000
N       -1.860138000      0.470566000     16.612419000
C       -1.876393000      1.625990000     17.356570000
C        1.863285000     -0.566784000     13.294417000
H        2.451380000     -0.591288000     12.384284000
C       -2.958127000      2.416823000     16.965302000
H       -3.232691000      3.378650000     17.368769000
C        0.340749000     -0.507887000     15.666861000
C       -2.888612000      0.508517000     15.764285000
H       -3.082219000     -0.291643000     15.066576000
C       -3.599114000      1.701908000     15.955898000
H       -4.483467000      1.997653000     15.412938000
C        0.263825000     -1.582116000     14.777802000
H       -0.393319000     -2.414944000     15.003384000
C        2.138621000     -0.418892000     18.539610000
H        2.202604000     -0.719786000     17.503501000
C        1.955116000      0.515361000     14.159276000
H        2.616208000      1.342413000     13.925615000
C       -1.055702000     -1.827182000     17.636303000
C        1.199633000      0.539913000     15.322989000
H        1.287265000      1.399243000     15.980750000
C        1.019133000      0.275032000     18.989906000
C        0.968659000      0.679936000     20.322212000
H        0.087121000      1.176154000     20.707945000
C       -0.793032000      1.619901000     18.239433000
H       -0.569554000      2.396329000     18.959179000
C        1.010792000     -1.615374000     13.606591000
H        0.928232000     -2.464573000     12.937456000
C       -2.325761000     -2.005869000     18.190356000
H       -3.054833000     -1.204900000     18.125893000
C       -0.513405000     -4.081329000     18.378700000
H        0.204278000     -4.891485000     18.445166000
C       -1.782572000     -4.232307000     18.919456000
H       -2.062334000     -5.157747000     19.409693000
C       -2.690614000     -3.188116000     18.821034000
H       -3.686698000     -3.294120000     19.236239000
C       -0.162043000     -2.896228000     17.747691000
H        0.832281000     -2.809051000     17.324179000
B       -0.628627000     -0.427847000     16.956766000
N        4.200129000     -0.553422000     21.608909000
N        6.017817000     -0.468685000     23.105554000
C        6.035721000     -1.624049000     22.361342000
C        2.292825000      0.562870000     26.423817000
H        1.704652000      0.586473000     27.333923000
C        7.118524000     -2.413387000     22.752702000
H        7.394448000     -3.374857000     22.349317000
C        3.815501000      0.506339000     24.051411000
C        7.046545000     -0.505011000     23.953445000
H        7.239141000      0.295521000     24.651007000
C        7.759064000     -1.697126000     23.761431000
H        8.644218000     -1.991321000     24.303929000
C        3.890820000      1.580646000     24.940515000
H        4.546721000      2.414463000     24.714966000
C        2.018345000      0.416472000     21.178885000
H        1.954210000      0.717052000     22.215074000
C        2.202507000     -0.519313000     25.558838000
H        1.542535000     -1.347292000     25.792385000
C        5.209787000      1.827898000     22.081984000
C        2.958072000     -0.542700000     24.395150000
H        2.871607000     -1.402051000     23.737261000
C        3.138118000     -0.276882000     20.728442000
C        3.188473000     -0.682057000     19.396212000
H        4.069923000     -1.178470000     19.010526000
C        4.952329000     -1.619463000     21.478477000
H        4.729873000     -2.396210000     20.758753000
C        3.143831000      1.612704000     26.111750000
H        3.225156000      2.461967000     26.780955000
C        6.479630000      2.008723000     21.528148000
H        7.210026000      1.208966000     21.592699000
C        4.663878000      4.081219000     21.339751000
H        3.944860000      4.890199000     21.273306000
C        5.932873000      4.234337000     20.799185000
H        6.211198000      5.160304000     20.309126000
C        6.842627000      3.191637000     20.897642000
H        7.838618000      3.299349000     20.482654000
C        4.314390000      2.895487000     21.970599000
H        3.320269000      2.806759000     22.394255000
B        4.784923000      0.427862000     22.761446000

78
Complex 9 (singlet state)
N       -0.093361000      0.481635000     18.197554000
N       -1.856145000      0.360283000     16.637747000
C       -1.943585000      1.508634000     17.394005000
C        2.029780000     -0.519067000     13.446482000
H        2.654374000     -0.517524000     12.560700000
C       -3.068601000      2.249228000     16.977044000
H       -3.399604000      3.192463000     17.380354000
C        0.410497000     -0.529433000     15.757203000
C       -2.868373000      0.349436000     15.772044000
H       -3.011016000     -0.454144000     15.066750000
C       -3.646615000      1.510948000     15.955653000
H       -4.530938000      1.761292000     15.390834000
C        0.166148000     -1.396988000     14.687537000
H       -0.662424000     -2.095565000     14.744214000
C        1.832575000     -0.832421000     18.776579000
H        1.652657000     -1.466750000     17.922541000
C        2.291121000      0.355991000     14.490391000
H        3.122433000      1.048771000     14.422728000
C       -1.056076000     -1.927834000     17.628954000
C        1.487939000      0.348743000     15.623770000
H        1.714203000      1.048919000     16.421011000
C        0.963313000      0.258452000     19.020224000
C        1.252263000      1.086390000     20.138536000
H        0.612931000      1.919698000     20.389548000
C       -0.906993000      1.558725000     18.311324000
H       -0.743151000      2.346866000     19.026966000
C        0.958319000     -1.395698000     13.547934000
H        0.741121000     -2.083283000     12.738166000
C       -2.177515000     -1.998770000     18.461215000
H       -2.750372000     -1.098623000     18.662735000
C       -0.767346000     -4.320424000     17.970747000
H       -0.208572000     -5.227529000     17.768754000
C       -1.881530000     -4.360678000     18.795134000
H       -2.198770000     -5.295807000     19.242037000
C       -2.588144000     -3.190798000     19.039966000
H       -3.462543000     -3.209008000     19.680941000
C       -0.365801000     -3.119103000     17.400176000
H        0.505984000     -3.118208000     16.754443000
B       -0.608070000     -0.498855000     17.010536000
N        4.249300000     -0.481638000     21.520662000
N        6.012469000     -0.359984000     23.080042000
C        6.099624000     -1.508551000     22.324078000
C        2.127140000      0.518206000     26.272433000
H        1.502787000      0.516482000     27.158383000
C        7.224892000     -2.248952000     22.740713000
H        7.555789000     -3.192257000     22.337479000
C        3.745791000      0.529011000     23.961271000
C        7.025139000     -0.348808000     23.945233000
H        7.168079000      0.454983000     24.650224000
C        7.803324000     -1.510354000     23.761634000
H        8.687933000     -1.760483000     24.326102000
C        3.991072000      1.395633000     25.031500000
H        4.820115000      2.093673000     24.975087000
C        2.323633000      0.832691000     20.941397000
H        2.503703000      1.467188000     21.795284000
C        1.864862000     -0.355897000     25.227974000
H        1.033064000     -1.048118000     25.295370000
C        5.211448000      1.928087000     22.089348000
C        2.667731000     -0.348435000     24.094355000
H        2.440691000     -1.047885000     23.296700000
C        3.192760000     -0.258343000     20.697881000
C        2.903957000     -1.086163000     19.579425000
H        3.543498000     -1.919244000     19.328158000
C        5.062783000     -1.558856000     21.407051000
H        4.898620000     -2.347243000     20.691752000
C        3.199221000      1.394129000     26.171314000
H        3.417153000      2.080984000     26.981504000
C        6.331893000      1.999242000     21.255765000
H        6.904394000      1.099107000     21.053164000
C        4.922550000      4.320831000     21.748901000
H        4.364092000      5.227901000     21.951922000
C        6.035757000      4.361320000     20.923222000
H        6.352558000      5.296603000     20.476330000
C        6.741954000      3.191464000     20.677028000
H        7.615579000      3.209858000     20.035002000
C        4.521564000      3.119309000     22.319463000
H        3.650503000      3.118177000     22.966176000
B        4.764100000      0.498896000     22.707704000


