100
CD1 E=-2463.80904723
Cu       1.278068000     -0.629502000      1.118264000
Cu      -1.537420000      1.447630000     -1.222106000
O        3.024662000     -0.446856000      0.316887000
O       -2.948267000      0.164905000     -1.447643000
O        1.297713000      1.329450000      1.518721000
O       -0.401356000      0.565778000     -2.662732000
O        0.012172000     -0.319592000     -0.694885000
O        1.223069000      0.955642000      3.728023000
N       -2.708366000      2.629210000     -0.215091000
N        1.362666000     -2.581364000      0.997038000
N       -0.080349000      2.738816000     -0.644937000
H        0.548482000      2.163674000     -0.070392000
N       -0.339095000     -0.975461000      2.305459000
H       -0.062425000     -0.442640000      3.135386000
C       -3.820125000      2.286118000      0.340179000
H       -4.329294000      3.020855000      0.974788000
C        2.346394000     -3.277933000      0.544303000
H        2.247384000     -4.370530000      0.538738000
C        3.576262000     -2.760329000      0.012893000
C       -4.460467000      1.009989000      0.209995000
C       -5.604173000      0.788350000      1.006866000
H       -5.938139000      1.581486000      1.672707000
C        4.517594000     -3.707710000     -0.443717000
H        4.280844000     -4.765627000     -0.347772000
C       -6.277850000     -0.409104000      0.948594000
C        5.707493000     -3.305620000     -1.005788000
C       -5.813830000     -1.405980000      0.070425000
H       -6.359528000     -2.343287000      0.041733000
C        5.970080000     -1.928019000     -1.125128000
H        6.909976000     -1.632349000     -1.579815000
C        5.090888000     -0.945894000     -0.695220000
C       -4.705440000     -1.247851000     -0.748107000
C        3.847855000     -1.354867000     -0.093311000
C       -3.986585000     -0.002627000     -0.689434000
C        5.407852000      0.544780000     -0.846821000
C       -4.227406000     -2.365101000     -1.678974000
C        4.335249000      1.229596000     -1.713122000
H        4.309278000      0.787139000     -2.715815000
H        4.569409000      2.295755000     -1.820826000
H        3.347406000      1.132828000     -1.259187000
C       -4.226595000     -1.880536000     -3.139046000
H       -5.236408000     -1.583037000     -3.444348000
H       -3.900105000     -2.693723000     -3.798274000
H       -3.555048000     -1.031047000     -3.271751000
C       -5.131837000     -3.599227000     -1.604719000
H       -5.153078000     -4.035011000     -0.599489000
H       -4.746273000     -4.364108000     -2.287102000
H       -6.160711000     -3.374226000     -1.907232000
C        6.761931000      0.776207000     -1.524313000
H        7.589757000      0.352216000     -0.944956000
H        6.937790000      1.853784000     -1.610811000
H        6.794033000      0.353546000     -2.534894000
C       -2.811076000     -2.806160000     -1.271384000
H       -2.109495000     -1.970616000     -1.300818000
H       -2.453183000     -3.590400000     -1.949385000
H       -2.824812000     -3.220052000     -0.256407000
C        5.460092000      1.213478000      0.538058000
H        4.506458000      1.107848000      1.057945000
H        5.685969000      2.281157000      0.427439000
H        6.248738000      0.762775000      1.151469000
C        0.121206000     -3.195384000      1.417592000
H        0.242190000     -4.260312000      1.654313000
H       -0.593438000     -3.111492000      0.587555000
C       -2.132192000      3.946422000     -0.047869000
H       -2.637026000      4.523625000      0.737054000
H       -2.242819000      4.493753000     -0.994095000
C       -0.648909000      3.772005000      0.266101000
H       -0.555819000      3.384170000      1.284389000
C       -0.426862000     -2.422555000      2.616559000
H        0.208045000     -2.620488000      3.485742000
C        0.188003000      5.049002000      0.051181000
H       -0.422142000      5.817980000     -0.436499000
H        0.544217000      5.467048000      0.995773000
C       -1.918116000     -2.719769000      2.892972000
H       -2.298591000     -3.438996000      2.158728000
H       -2.066810000     -3.159737000      3.882013000
C        1.333791000      4.614280000     -0.873123000
H        2.186933000      4.249013000     -0.289678000
H        1.688901000      5.422583000     -1.517916000
C       -2.630994000     -1.364316000      2.745678000
H       -2.732391000     -0.877887000      3.722562000
H       -3.629060000     -1.452047000      2.306343000
C        0.721470000      3.457372000     -1.653284000
H        0.058850000      3.822630000     -2.445747000
H        1.445994000      2.776051000     -2.102668000
C       -1.681235000     -0.562914000      1.862725000
H       -1.797481000     -0.825207000      0.808506000
H       -1.784729000      0.521228000      1.953055000
C        0.220579000     -0.273955000     -1.936308000
C        1.385195000      1.703952000      2.744997000
C        1.700269000      3.167146000      2.977541000
H        2.485354000      3.253565000      3.732880000
H        0.812850000      3.671338000      3.374577000
H        2.016889000      3.665328000      2.060293000
C        1.215895000     -1.203299000     -2.571485000
H        1.089647000     -2.211949000     -2.171139000
H        2.222940000     -0.872800000     -2.299577000
H        1.118344000     -1.209017000     -3.657469000
H        6.432799000     -4.031626000     -1.359385000
H       -7.153813000     -0.589191000      1.563584000
100
CD2 E=-2463.80783583
C        2.703802000     -3.407689000     -0.328235000
C        0.462578000      0.558263000     -2.719924000
C       -0.868100000     -3.325314000     -0.511574000
H       -0.916650000     -3.443344000      0.574664000
C        0.467602000     -3.863002000     -1.008577000
H        0.633330000     -4.889762000     -0.658524000
H        0.457616000     -3.881962000     -2.107634000
C       -0.078683000      1.704508000     -3.540558000
H        0.521845000      2.601750000     -3.355795000
H       -1.107397000      1.926108000     -3.243255000
H       -0.041125000      1.470674000     -4.604833000
C       -2.071229000     -3.970444000     -1.234146000
H       -2.715806000     -4.520511000     -0.544195000
H       -1.715238000     -4.687580000     -1.982494000
N        1.521341000     -2.963853000     -0.583166000
N       -0.918314000     -1.872879000     -0.817943000
H       -1.437315000     -1.379921000     -0.084572000
O        2.773450000     -0.492672000     -0.231467000
O        0.308484000      0.649785000     -1.442005000
O        1.023192000     -0.408473000     -3.259753000
Cu       0.976060000     -1.091107000     -0.665341000
C       -3.345769000      2.348845000     -1.078133000
C        0.643865000      0.288969000      2.400332000
C       -0.680383000      4.232994000      0.346238000
C       -1.521409000      3.884752000     -0.882111000
H       -0.857436000      3.790771000     -1.751194000
H       -2.248549000      4.676074000     -1.099229000
C        1.436626000     -0.860224000      2.976708000
H        0.785616000     -1.733912000      3.082830000
H        2.236801000     -1.132427000      2.282694000
H        1.859852000     -0.597257000      3.946485000
N       -2.163235000      2.608820000     -0.635737000
N        0.130470000      3.036330000      0.671968000
H        0.300777000      2.957443000      1.677698000
O       -2.502565000      0.155883000      0.651422000
O        0.130963000      0.055821000      1.239144000
O        0.507266000      1.355952000      3.020212000
Cu      -1.011786000      1.379578000      0.345617000
H       -3.841266000      3.102069000     -1.701887000
C       -4.131446000      1.187255000     -0.767859000
C       -5.411508000      1.104687000     -1.356631000
C       -3.723063000      0.226109000      0.213143000
C       -6.299624000      0.128864000     -0.965712000
C       -4.718139000     -0.665644000      0.742918000
C       -5.950780000     -0.712582000      0.106498000
H       -5.686179000      1.834465000     -2.115393000
H       -7.277419000      0.043932000     -1.428886000
H       -6.700227000     -1.412916000      0.459822000
C       -4.447319000     -1.453299000      2.030602000
C       -5.670620000     -2.267782000      2.463156000
C       -4.129690000     -0.448221000      3.152672000
H       -3.245130000      0.144089000      2.906450000
H       -4.974784000      0.229949000      3.314671000
H       -3.937798000     -0.983438000      4.090120000
H       -6.547955000     -1.634565000      2.633502000
H       -5.443552000     -2.777937000      3.405011000
H       -5.934263000     -3.035515000      1.726808000
C       -3.271679000     -2.430309000      1.891014000
H       -2.337598000     -1.893700000      1.722597000
H       -3.168619000     -3.015536000      2.812279000
H       -3.442023000     -3.130318000      1.067453000
H        2.863362000     -4.491998000     -0.363715000
C        3.858929000     -2.620496000     -0.015095000
C        5.048690000     -3.336856000      0.240871000
C        3.841725000     -1.184606000      0.008590000
C        6.220613000     -2.677470000      0.524894000
C        5.075682000     -0.508008000      0.326440000
C        6.208189000     -1.271482000      0.564916000
H        5.019303000     -4.423998000      0.204169000
H        7.139332000     -3.222125000      0.717925000
H        7.140153000     -0.767795000      0.798908000
C        5.112719000      1.017311000      0.437929000
C        4.203192000      1.444365000      1.601949000
C        4.655218000      1.667515000     -0.879052000
H        5.344390000      1.404544000     -1.689726000
H        3.653069000      1.339311000     -1.155851000
H        4.656944000      2.759622000     -0.775629000
H        3.185750000      1.078371000      1.458131000
H        4.178492000      2.537692000      1.686679000
H        4.581931000      1.041203000      2.547877000
C        6.518721000      1.545736000      0.739384000
H        6.904494000      1.175977000      1.695835000
H        7.233799000      1.283872000     -0.048622000
H        6.480060000      2.638637000      0.801661000
C        1.414345000      3.230445000     -0.020214000
H        2.163449000      2.561261000      0.396857000
H        1.287602000      2.964328000     -1.072742000
H       -1.347315000      4.439275000      1.188524000
C        0.320650000      5.377305000      0.075966000
H        0.145359000      5.805332000     -0.917216000
H        0.209327000      6.187032000      0.800910000
C        1.709925000      4.715806000      0.158928000
H        2.407203000      5.097654000     -0.591774000
H        2.155698000      4.886055000      1.145296000
C       -2.798954000     -2.798571000     -1.910641000
H       -3.250544000     -3.075502000     -2.867152000
H       -3.593147000     -2.409936000     -1.263186000
C       -1.705493000     -1.746853000     -2.059570000
H       -2.079248000     -0.725248000     -2.152393000
H       -1.056160000     -1.954499000     -2.914936000
100
CD3 E=-2463.80844278
Cu       0.848394000      0.411492000      1.864393000
O       -0.655833000      1.530905000      1.477390000
N       -0.180063000     -0.708449000      3.066068000
N        2.202094000     -1.091709000      1.924406000
H        2.329760000     -1.331241000      0.929674000
C       -1.886137000      1.418945000      1.869701000
C       -2.859366000      2.368622000      1.397818000
C       -4.173855000      2.225547000      1.813945000
H       -4.917437000      2.932417000      1.460955000
C       -2.326310000      0.386457000      2.762319000
C        1.599112000     -2.266587000      2.604107000
H        1.039763000     -2.829268000      1.850805000
C       -4.605411000      1.202923000      2.679181000
C       -3.682215000      0.297708000      3.146245000
H       -3.982082000     -0.502814000      3.819575000
C       -1.443284000     -0.604420000      3.301271000
H       -1.902706000     -1.340689000      3.970893000
C        3.522512000     -0.886505000      2.544058000
H        4.149962000     -0.284123000      1.883607000
H        3.399176000     -0.340148000      3.484643000
C        0.624365000     -1.755412000      3.662738000
H        0.008814000     -2.571929000      4.060273000
H        1.193279000     -1.323883000      4.498208000
C        2.772025000     -3.076714000      3.195918000
H        2.684731000     -3.122902000      4.287267000
H        2.779698000     -4.105246000      2.827104000
C       -2.434099000      3.493960000      0.451338000
C       -1.358383000      4.370321000      1.116532000
H       -1.752815000      4.836752000      2.026593000
H       -1.056665000      5.170901000      0.430121000
H       -0.478017000      3.781643000      1.379451000
C       -1.887970000      2.888476000     -0.851038000
H       -1.036681000      2.236131000     -0.653183000
H       -1.570228000      3.686922000     -1.533616000
H       -2.663977000      2.299843000     -1.352143000
C       -3.606631000      4.406758000      0.079826000
H       -4.401918000      3.863452000     -0.442748000
H       -3.246179000      5.192138000     -0.593225000
H       -4.040769000      4.897593000      0.958126000
C        4.035813000     -2.303255000      2.783583000
H        4.824027000     -2.345167000      3.540078000
H        4.444011000     -2.708432000      1.851087000
Cu       0.848488000     -0.411482000     -1.864367000
O       -0.655736000     -1.530919000     -1.477418000
N       -0.179952000      0.708458000     -3.066058000
C       -1.886029000     -1.418978000     -1.869768000
C       -2.326190000     -0.386493000     -2.762395000
C       -1.443163000      0.604405000     -3.301307000
H       -1.902576000      1.340671000     -3.970939000
C       -3.682083000     -0.297768000     -3.146370000
H       -3.981940000      0.502752000     -3.819707000
N        2.202175000      1.091737000     -1.924340000
C       -2.859259000     -2.368671000     -1.397918000
C       -4.605278000     -1.203003000     -2.679344000
C       -4.173735000     -2.225621000     -1.814094000
H       -4.917316000     -2.932505000     -1.461132000
C        1.599189000      2.266615000     -2.604037000
H        1.039814000      2.829276000     -1.850740000
C       -2.434009000     -3.493995000     -0.451414000
C        0.624475000      1.755439000     -3.662697000
H        0.008921000      2.571952000     -4.060238000
H        1.193415000      1.323927000     -4.498159000
C       -3.606538000     -4.406815000     -0.079947000
H       -4.401860000     -3.863524000      0.442587000
H       -3.246099000     -5.192183000      0.593126000
H       -4.040626000     -4.897667000     -0.958263000
C       -1.358244000     -4.370340000     -1.116551000
H       -1.752621000     -4.836778000     -2.026632000
H       -1.056550000     -5.170914000     -0.430123000
H       -0.477874000     -3.781649000     -1.379424000
C        2.772102000      3.076769000     -3.195810000
H        2.684834000      3.122968000     -4.287160000
C       -1.887952000     -2.888487000      0.850981000
H       -1.036675000     -2.236117000      0.653156000
H       -1.570213000     -3.686919000      1.533578000
H       -2.663997000     -2.299875000      1.352051000
C        3.522611000      0.886564000     -2.543962000
H        3.399308000      0.340218000     -3.484558000
C        4.035894000      2.303326000     -2.783455000
H        4.824125000      2.345262000     -3.539930000
H        4.444063000      2.708497000     -1.850944000
H        2.329807000      1.331253000     -0.929602000
H        2.779749000      4.105296000     -2.826983000
H        4.150054000      0.284182000     -1.883503000
H       -5.649074000     -1.138901000     -2.969850000
H       -5.649216000      1.138801000      2.969648000
O        2.060863000      1.594690000      0.824231000
C        2.564224000      2.394847000      1.703234000
O        2.305053000      2.295160000      2.913682000
O        2.060936000     -1.594670000     -0.824174000
C        2.564346000     -2.394817000     -1.703161000
O        2.305227000     -2.295126000     -2.913619000
C        3.505549000     -3.448701000     -1.173825000
H        3.757727000     -4.171491000     -1.950195000
H        4.424173000     -2.966470000     -0.822776000
H        3.056405000     -3.960532000     -0.317940000
C        3.505437000      3.448740000      1.173934000
H        3.056314000      3.960577000      0.318042000
H        3.757590000      4.171527000      1.950317000
H        4.424072000      2.966518000      0.822905000
103
CD1+W E=-2540.17879696
Cu       1.373648000     -0.732924000      1.114041000
Cu      -1.502219000      1.460401000     -0.946451000
O        3.065483000     -0.450228000      0.237947000
O       -2.937333000      0.209528000     -1.296130000
O        1.382687000      1.192798000      1.647356000
O       -0.386672000      0.723071000     -2.516084000
O        0.025243000     -0.335480000     -0.640825000
O        1.409502000      0.662457000      3.824782000
N       -2.681916000      2.557450000      0.143051000
N        1.496972000     -2.668624000      0.861616000
N       -0.065062000      2.738599000     -0.328435000
H        0.598680000      2.152202000      0.194961000
N       -0.190508000     -1.191096000      2.330418000
H        0.104960000     -0.708064000      3.183981000
C       -3.786572000      2.167741000      0.676258000
H       -4.306535000      2.855402000      1.353122000
C        2.485054000     -3.309477000      0.340531000
H        2.415714000     -4.402261000      0.273993000
C        3.684935000     -2.726283000     -0.191199000
C       -4.405675000      0.886982000      0.474037000
C       -5.518038000      0.589765000      1.287688000
H       -5.849232000      1.331018000      2.011690000
C        4.645009000     -3.617722000     -0.716543000
H        4.442229000     -4.686124000     -0.674828000
C       -6.165551000     -0.619004000      1.172852000
C        5.811357000     -3.148451000     -1.275731000
C       -5.702443000     -1.547093000      0.225798000
H       -6.223369000     -2.495922000      0.157063000
C        6.032170000     -1.758993000     -1.320042000
H        6.955940000     -1.410347000     -1.770203000
C        5.132181000     -0.829489000     -0.821666000
C       -4.621672000     -1.310106000     -0.614624000
C        3.911401000     -1.309530000     -0.227769000
C       -3.942544000     -0.051154000     -0.503763000
C        5.403800000      0.676349000     -0.888527000
C       -4.143307000     -2.368069000     -1.613800000
C        4.306885000      1.376810000     -1.710494000
H        4.286494000      0.990041000     -2.736067000
H        4.509517000      2.453639000     -1.760070000
H        3.325439000      1.226963000     -1.257161000
C       -4.209379000     -1.826056000     -3.051043000
H       -5.228046000     -1.505808000     -3.297107000
H       -3.923002000     -2.614972000     -3.756426000
H       -3.534663000     -0.981375000     -3.189953000
C       -5.005383000     -3.633856000     -1.563532000
H       -4.983340000     -4.109376000     -0.576637000
H       -4.614329000     -4.357708000     -2.286123000
H       -6.049138000     -3.432682000     -1.829409000
C        6.747077000      0.985864000     -1.556210000
H        7.589386000      0.551385000     -1.006234000
H        6.892266000      2.071191000     -1.578969000
H        6.785542000      0.625320000     -2.590330000
C       -2.701007000     -2.780074000     -1.275075000
H       -2.028377000     -1.920663000     -1.276384000
H       -2.338204000     -3.511345000     -2.007353000
H       -2.669078000     -3.251302000     -0.286006000
C        5.442536000      1.267865000      0.531761000
H        4.492521000      1.111351000      1.045761000
H        5.642998000      2.345035000      0.479797000
H        6.243031000      0.803191000      1.118842000
C        0.286522000     -3.339491000      1.285213000
H        0.441000000     -4.413522000      1.450109000
H       -0.459211000     -3.222889000      0.487336000
C       -2.124368000      3.872734000      0.374856000
H       -2.624974000      4.396749000      1.198545000
H       -2.261158000      4.467722000     -0.538438000
C       -0.633274000      3.704917000      0.653324000
H       -0.515891000      3.258655000      1.644824000
C       -0.235481000     -2.657367000      2.549349000
H        0.434492000     -2.894622000      3.381452000
C        0.177277000      5.007744000      0.499308000
H       -0.462434000      5.800232000      0.094673000
H        0.565829000      5.360593000      1.457625000
C       -1.708884000     -3.007242000      2.857538000
H       -2.099748000     -3.688304000      2.093033000
H       -1.811899000     -3.511709000      3.821214000
C        1.292546000      4.660996000     -0.497631000
H        2.179874000      4.287314000      0.026285000
H        1.597732000      5.516178000     -1.106334000
C       -2.456810000     -1.663004000      2.822325000
H       -2.536452000     -1.243333000      3.831511000
H       -3.466809000     -1.747048000      2.410423000
C        0.679425000      3.535750000     -1.322267000
H       -0.022748000      3.927464000     -2.066360000
H        1.402449000      2.900963000     -1.837191000
C       -1.556474000     -0.782375000      1.963409000
H       -1.705618000     -0.978307000      0.898881000
H       -1.679697000      0.290637000      2.129932000
C        0.227160000     -0.191850000     -1.874781000
C        1.522112000      1.480969000      2.892814000
C        1.832496000      2.928187000      3.212886000
H        2.624930000      2.973514000      3.963794000
H        0.946019000      3.401228000      3.648780000
H        2.134609000      3.484204000      2.324302000
C        1.200660000     -1.074450000     -2.599631000
H        1.134464000     -2.096474000     -2.221213000
H        2.212922000     -0.714996000     -2.389629000
H        1.030248000     -1.050643000     -3.676454000
H        6.551156000     -3.831113000     -1.681708000
H       -7.018475000     -0.858698000      1.799634000
O       -2.774785000      1.717296000     -3.693504000
H       -3.151658000      1.199510000     -2.962789000
H       -1.859636000      1.402003000     -3.710931000
103
CD2+W_bottom E=-2540.17924542
C        2.682789000     -3.328604000     -0.034798000
C        0.438318000      0.534904000     -2.652648000
C       -0.877720000     -3.330370000     -0.366907000
H       -0.967922000     -3.425128000      0.718844000
C        0.487832000     -3.849826000     -0.797152000
H        0.661352000     -4.864218000     -0.416921000
H        0.525834000     -3.892665000     -1.894744000
C       -0.164310000      1.623182000     -3.505926000
H        0.419255000      2.542023000     -3.381689000
H       -1.188684000      1.831536000     -3.187429000
H       -0.147257000      1.341989000     -4.559053000
C       -2.037006000     -4.016176000     -1.122482000
H       -2.699101000     -4.562512000     -0.446364000
H       -1.636835000     -4.743331000     -1.837995000
N        1.503998000     -2.918054000     -0.350102000
N       -0.945382000     -1.885752000     -0.708185000
H       -1.506928000     -1.387907000     -0.009838000
O        2.688223000     -0.409864000     -0.044502000
O        0.253281000      0.627880000     -1.385663000
O        1.077326000     -0.396036000     -3.180030000
Cu       0.917687000     -1.061148000     -0.487868000
C       -3.448370000      2.294262000     -1.158978000
C        0.482782000      0.400310000      2.476393000
C       -0.846843000      4.260838000      0.289260000
C       -1.667995000      3.878962000     -0.942355000
H       -0.994476000      3.788558000     -1.804621000
H       -2.408970000      4.652224000     -1.176411000
C        1.273296000     -0.718370000      3.111227000
H        0.667542000     -1.629235000      3.138889000
H        2.152244000     -0.930947000      2.495642000
H        1.588388000     -0.450105000      4.119878000
N       -2.286769000      2.592988000     -0.685647000
N       -0.019605000      3.083036000      0.642114000
H        0.149284000      3.030935000      1.650077000
O       -2.607631000      0.159490000      0.644342000
O        0.008904000      0.127456000      1.305666000
O        0.314583000      1.484117000      3.056171000
Cu      -1.139643000      1.409031000      0.353700000
H       -3.942455000      3.021904000     -1.813417000
C       -4.213811000      1.119332000     -0.849731000
C       -5.470068000      0.990119000     -1.480176000
C       -3.815218000      0.190399000      0.165485000
C       -6.345644000     -0.000082000     -1.097790000
C       -4.805402000     -0.713546000      0.682910000
C       -6.013444000     -0.807119000      0.005591000
H       -5.736203000      1.695047000     -2.264895000
H       -7.303878000     -0.121580000     -1.592548000
H       -6.756948000     -1.518245000      0.349664000
C       -4.562029000     -1.461742000      1.999397000
C       -5.779162000     -2.297446000      2.408148000
C       -4.312377000     -0.420400000      3.105356000
H       -3.436006000      0.190148000      2.875097000
H       -5.180727000      0.237760000      3.219664000
H       -4.139774000     -0.926155000      4.062668000
H       -6.678116000     -1.683720000      2.529919000
H       -5.574179000     -2.777385000      3.370685000
H       -5.995438000     -3.090198000      1.682981000
C       -3.357292000     -2.410267000      1.928714000
H       -2.430932000     -1.853107000      1.785606000
H       -3.276207000     -2.972305000      2.866414000
H       -3.476918000     -3.132658000      1.115598000
H        2.868536000     -4.408991000     -0.035124000
C        3.808331000     -2.504413000      0.298463000
C        5.001478000     -3.184007000      0.627141000
C        3.762392000     -1.069666000      0.265068000
C        6.149247000     -2.487785000      0.922245000
C        4.972823000     -0.353953000      0.580248000
C        6.111116000     -1.083034000      0.892334000
H        4.995128000     -4.271832000      0.635125000
H        7.070628000     -3.004482000      1.170826000
H        7.026003000     -0.550191000      1.128355000
C        4.979766000      1.175361000      0.606979000
C        4.031657000      1.648770000      1.721183000
C        4.548085000      1.740619000     -0.757301000
H        5.261450000      1.441643000     -1.533769000
H        3.557947000      1.383353000     -1.041586000
H        4.532679000      2.836651000     -0.717516000
H        3.024732000      1.256257000      1.572757000
H        3.985291000      2.744344000      1.743294000
H        4.392198000      1.306836000      2.697765000
C        6.368087000      1.745254000      0.914406000
H        6.733805000      1.437626000      1.900240000
H        7.108231000      1.452116000      0.161429000
H        6.309510000      2.838936000      0.912921000
C        1.261628000      3.282998000     -0.053813000
H        2.019812000      2.629206000      0.370718000
H        1.137787000      3.001855000     -1.102625000
H       -1.526144000      4.468664000      1.121146000
C        0.138801000      5.416612000      0.012005000
H       -0.040967000      5.835896000     -0.983992000
H        0.015453000      6.229225000      0.731676000
C        1.537271000      4.774724000      0.102311000
H        2.228001000      5.153940000     -0.655634000
H        1.982660000      4.966009000      1.084926000
C       -2.758650000     -2.875276000     -1.856069000
H       -3.164794000     -3.183064000     -2.823309000
H       -3.586102000     -2.487845000     -1.250875000
C       -1.681166000     -1.804817000     -1.985319000
H       -2.071752000     -0.794101000     -2.118060000
H       -0.993033000     -2.020042000     -2.808034000
O        3.653781000     -1.412670000     -3.100245000
H        2.750397000     -1.046495000     -3.042580000
H        3.984744000     -1.381841000     -2.196570000
103
CD2+W_top E=-2540.18025512
C        2.775334000     -3.329915000     -0.587120000
C        0.872952000      0.672980000     -2.884484000
C       -0.769400000     -3.199691000     -0.934219000
H       -0.845143000     -3.440357000      0.129608000
C        0.579394000     -3.685108000     -1.449550000
H        0.728658000     -4.748987000     -1.224885000
H        0.609259000     -3.564042000     -2.541736000
C        0.599949000      1.844750000     -3.800116000
H        1.009522000      2.766345000     -3.375400000
H       -0.481964000      1.979627000     -3.904982000
H        1.032761000      1.674200000     -4.786339000
C       -1.960034000     -3.750286000     -1.748425000
H       -2.613728000     -4.380891000     -1.140700000
H       -1.591837000     -4.368394000     -2.575216000
N        1.614693000     -2.852203000     -0.874783000
N       -0.808960000     -1.720554000     -1.074948000
H       -1.340880000     -1.313281000     -0.298837000
O        2.855272000     -0.430875000     -0.265030000
O        0.539211000      0.815312000     -1.650935000
O        1.384320000     -0.370738000     -3.332513000
Cu       1.082299000     -0.968397000     -0.834626000
C       -3.375396000      2.084757000     -1.211724000
C        0.361729000     -0.211380000      2.365039000
C       -0.781396000      4.219042000     -0.102599000
C       -1.530395000      3.605150000     -1.280030000
H       -0.802777000      3.315501000     -2.046336000
H       -2.231416000      4.323734000     -1.722241000
C        1.200765000     -1.435078000      2.634033000
H        0.664669000     -2.319181000      2.272234000
H        2.139998000     -1.375619000      2.079835000
H        1.394558000     -1.546861000      3.701013000
N       -2.196159000      2.408785000     -0.812398000
N        0.008973000      3.138971000      0.554305000
H       -0.023414000      3.303090000      1.558816000
O       -2.432387000      0.031730000      0.636521000
O        0.238052000      0.112698000      1.129085000
O       -0.163599000      0.405600000      3.312945000
Cu      -1.064492000      1.399630000      0.403645000
H       -3.872877000      2.739348000     -1.936774000
C       -4.144343000      0.956532000     -0.760781000
C       -5.444800000      0.828194000     -1.291049000
C       -3.669616000      0.037076000      0.228736000
C       -6.292469000     -0.157423000     -0.838546000
C       -4.599321000     -0.908480000      0.780216000
C       -5.863210000     -0.988880000      0.209529000
H       -5.767974000      1.528968000     -2.057961000
H       -7.290119000     -0.270178000     -1.250540000
H       -6.568632000     -1.718045000      0.593092000
C       -4.221935000     -1.752805000      2.003009000
C       -5.387098000     -2.631332000      2.469392000
C       -3.847049000     -0.815592000      3.163991000
H       -2.969722000     -0.218281000      2.909325000
H       -4.680430000     -0.147051000      3.407736000
H       -3.610487000     -1.404338000      4.057915000
H       -6.267203000     -2.038003000      2.740211000
H       -5.077474000     -3.188177000      3.359804000
H       -5.681962000     -3.363013000      1.708764000
C       -3.034697000     -2.680293000      1.707870000
H       -2.135626000     -2.099621000      1.499818000
H       -2.836292000     -3.318153000      2.577014000
H       -3.251327000     -3.330544000      0.853895000
H        2.936999000     -4.406698000     -0.718921000
C        3.900723000     -2.583983000     -0.104901000
C        5.059911000     -3.327401000      0.206443000
C        3.880456000     -1.155730000      0.046060000
C        6.190219000     -2.704814000      0.681029000
C        5.060219000     -0.521882000      0.580994000
C        6.163665000     -1.310482000      0.867987000
H        5.040195000     -4.406051000      0.063718000
H        7.085212000     -3.271113000      0.918388000
H        7.057816000     -0.839270000      1.262582000
C        5.059923000      0.982005000      0.862596000
C        3.981816000      1.286441000      1.917552000
C        4.788736000      1.776055000     -0.426689000
H        5.583512000      1.594253000     -1.159320000
H        3.834256000      1.491524000     -0.870080000
H        4.772137000      2.850474000     -0.205678000
H        2.995531000      0.971296000      1.571698000
H        3.957375000      2.362010000      2.132317000
H        4.206575000      0.762798000      2.853770000
C        6.400451000      1.466344000      1.423697000
H        6.649019000      0.983977000      2.375579000
H        7.225108000      1.296064000      0.722383000
H        6.339726000      2.544542000      1.606887000
C        1.395304000      3.298441000      0.081611000
H        2.077253000      2.790770000      0.762018000
H        1.477173000      2.816077000     -0.895052000
H       -1.507566000      4.588755000      0.626884000
C        0.231480000      5.300352000     -0.535028000
H        0.253522000      5.373689000     -1.628526000
H       -0.036645000      6.286206000     -0.148006000
C        1.585771000      4.807498000     -0.003357000
H        2.422980000      5.091566000     -0.646896000
H        1.777265000      5.215702000      0.995891000
C       -2.680142000     -2.503390000     -2.284129000
H       -3.131254000     -2.663613000     -3.267217000
H       -3.473517000     -2.190838000     -1.595267000
C       -1.578570000     -1.450030000     -2.304242000
H       -1.938466000     -0.419666000     -2.288237000
H       -0.918076000     -1.570764000     -3.168157000
O       -1.762178000      2.410266000      2.692691000
H       -2.680147000      2.138027000      2.785462000
H       -1.213483000      1.639966000      3.000971000
103
CD3+W_top E=-2540.18102401
Cu      -0.044085000     -1.040565000      1.663241000
O        1.736946000     -1.177331000      0.963317000
N        0.385124000      0.551961000      2.673957000
N       -1.956961000     -0.644673000      2.222530000
H       -2.459979000     -0.545062000      1.332279000
C        2.735090000     -0.361102000      1.095930000
C        4.008564000     -0.707664000      0.521081000
C        5.040858000      0.213983000      0.609014000
H        6.001448000     -0.028794000      0.166707000
C        2.633708000      0.876141000      1.814099000
C       -2.022983000      0.667736000      2.917096000
H       -2.200414000      1.426666000      2.151631000
C        4.918095000      1.456040000      1.258720000
C        3.726270000      1.768569000      1.868198000
H        3.607361000      2.705798000      2.407888000
C        1.474698000      1.235880000      2.573474000
H        1.550596000      2.166380000      3.147489000
C       -2.650149000     -1.616637000      3.089211000
H       -2.963281000     -2.480125000      2.499159000
H       -1.953718000     -1.968426000      3.856662000
C       -0.675602000      0.943243000      3.579987000
H       -0.595167000      1.996089000      3.878334000
H       -0.588497000      0.330926000      4.488447000
C       -3.185747000      0.571660000      3.927589000
H       -2.801820000      0.662680000      4.949771000
H       -3.915845000      1.372602000      3.786125000
C        4.208209000     -2.073938000     -0.141088000
C        3.883529000     -3.193155000      0.864462000
H        4.539075000     -3.123935000      1.740084000
H        4.048399000     -4.170679000      0.395399000
H        2.846430000     -3.134754000      1.199284000
C        3.297257000     -2.203955000     -1.370529000
H        2.256843000     -2.031259000     -1.094605000
H        3.389228000     -3.207344000     -1.804039000
H        3.586807000     -1.476772000     -2.137078000
C        5.651404000     -2.281145000     -0.610283000
H        5.948520000     -1.547905000     -1.368483000
H        5.738947000     -3.275062000     -1.062071000
H        6.364695000     -2.230047000      0.219923000
C       -3.796964000     -0.820114000      3.702033000
H       -4.173855000     -1.269891000      4.624418000
H       -4.630466000     -0.764455000      2.994124000
Cu      -1.264644000      0.115963000     -1.612658000
O       -0.647071000      1.844309000     -1.013592000
N        0.380047000     -0.220072000     -2.592394000
C        0.485721000      2.433436000     -1.239517000
C        1.550940000      1.815084000     -1.974676000
C        1.416898000      0.541733000     -2.618808000
H        2.282261000      0.212435000     -3.204698000
C        2.789322000      2.470268000     -2.140871000
H        3.577988000      1.960147000     -2.690234000
N       -1.564930000     -1.892612000     -1.849243000
C        0.698313000      3.770314000     -0.746609000
C        2.995304000      3.728232000     -1.625327000
C        1.938027000      4.359358000     -0.946958000
H        2.109765000      5.362511000     -0.570794000
C       -0.376452000     -2.505066000     -2.505033000
H        0.298850000     -2.808511000     -1.700829000
C       -0.432736000      4.517973000     -0.036110000
C        0.312605000     -1.446224000     -3.357925000
H        1.304275000     -1.784476000     -3.684281000
H       -0.290663000     -1.255235000     -4.256862000
C       -0.030014000      5.942536000      0.356412000
H        0.813594000      5.955634000      1.055697000
H       -0.877388000      6.426711000      0.853752000
H        0.233555000      6.550619000     -0.516190000
C       -1.655445000      4.623028000     -0.964498000
H       -1.396543000      5.172511000     -1.876709000
H       -2.460471000      5.168763000     -0.457591000
H       -2.024501000      3.635529000     -1.245293000
C       -0.897917000     -3.712663000     -3.308938000
H       -0.814628000     -3.512829000     -4.383769000
C       -0.817676000      3.772572000      1.249676000
H       -1.074349000      2.738334000      1.020851000
H       -1.676586000      4.258254000      1.728901000
H        0.017331000      3.780602000      1.959147000
C       -2.751870000     -2.407405000     -2.551514000
H       -2.920777000     -1.816387000     -3.457940000
C       -2.373149000     -3.841495000     -2.905212000
H       -2.996511000     -4.264665000     -3.697591000
H       -2.474954000     -4.478053000     -2.018726000
H       -1.562682000     -2.252906000     -0.888218000
H       -0.324901000     -4.619303000     -3.099743000
H       -3.632822000     -2.309466000     -1.913603000
H        3.948019000      4.234267000     -1.744888000
H        5.759502000      2.140910000      1.289876000
O       -0.628688000     -2.655819000      0.686581000
C       -0.386782000     -3.667234000      1.451985000
O        0.056757000     -3.543845000      2.603832000
O       -2.861089000      0.212794000     -0.405351000
C       -3.945129000      0.846154000     -0.664938000
O       -4.208457000      1.404844000     -1.749420000
C       -4.959421000      0.892270000      0.453875000
H       -5.864618000      1.410241000      0.136938000
H       -5.210897000     -0.124208000      0.770199000
H       -4.531311000      1.411507000      1.316716000
C       -0.682404000     -5.019935000      0.850397000
H       -0.082737000     -5.156055000     -0.055180000
H       -0.462539000     -5.819786000      1.557890000
H       -1.734554000     -5.071221000      0.553284000
O       -2.349033000      0.983970000     -3.522483000
H       -2.692099000      0.415938000     -4.218673000
H       -3.124894000      1.200551000     -2.933232000
103
CD3+W_mid E=-2540.17405664
Cu      -1.777049000     -0.630185000     -1.256617000
O       -2.959128000      0.580612000     -0.320199000
N       -1.770034000      0.518061000     -2.841288000
N       -0.441808000     -1.743532000     -2.304099000
H        0.350139000     -1.917682000     -1.669226000
C       -3.185327000      1.829941000     -0.571569000
C       -3.816151000      2.642610000      0.435828000
C       -4.069867000      3.974687000      0.145465000
H       -4.544397000      4.597204000      0.897023000
C       -2.832066000      2.448396000     -1.817472000
C        0.046164000     -0.944748000     -3.452606000
H        0.830361000     -0.275945000     -3.086388000
C       -3.740036000      4.572967000     -1.084691000
C       -3.125989000      3.808979000     -2.050504000
H       -2.853570000      4.244419000     -3.009877000
C       -2.179307000      1.738388000     -2.881544000
H       -2.015526000      2.307987000     -3.804422000
C       -0.880612000     -3.031072000     -2.871379000
H       -0.933553000     -3.781673000     -2.080141000
H       -1.886483000     -2.915917000     -3.286227000
C       -1.117902000     -0.103362000     -3.974052000
H       -0.769938000      0.634022000     -4.708552000
H       -1.841747000     -0.760081000     -4.476713000
C        0.564674000     -1.954697000     -4.496535000
H        0.119266000     -1.752028000     -5.476451000
H        1.648712000     -1.880099000     -4.614185000
C       -4.177809000      2.028268000      1.790746000
C       -5.197708000      0.892443000      1.598774000
H       -6.120378000      1.277275000      1.149847000
H       -5.452082000      0.452156000      2.570652000
H       -4.793261000      0.110603000      0.953440000
C       -2.912694000      1.473690000      2.470290000
H       -2.469353000      0.681419000      1.864120000
H       -3.167543000      1.060247000      3.453774000
H       -2.172643000      2.269036000      2.620633000
C       -4.799011000      3.057404000      2.739658000
H       -4.115416000      3.887459000      2.951258000
H       -5.032563000      2.569339000      3.691873000
H       -5.733250000      3.470610000      2.343536000
C        0.146410000     -3.339652000     -3.961249000
H       -0.261881000     -3.987546000     -4.741479000
H        1.007940000     -3.852803000     -3.523597000
Cu       1.646354000     -0.851312000      1.150836000
O        2.617505000      0.567190000      0.224370000
N        1.765357000      0.093437000      2.850854000
C        3.223650000      1.610894000      0.718406000
C        3.116804000      1.975186000      2.098674000
C        2.375797000      1.207247000      3.062874000
H        2.344817000      1.625174000      4.076016000
C        3.754491000      3.137515000      2.581604000
H        3.651584000      3.391179000      3.634536000
N        0.247833000     -1.974699000      2.073502000
C        4.007146000      2.439752000     -0.152000000
C        4.497330000      3.932665000      1.739098000
C        4.612817000      3.567027000      0.387269000
H        5.208538000      4.204543000     -0.257168000
C       -0.168691000     -1.263512000      3.302066000
H       -0.883882000     -0.485786000      3.018274000
C        4.167600000      2.073258000     -1.631227000
C        1.063302000     -0.601697000      3.914637000
H        0.783437000      0.075361000      4.730362000
H        1.731402000     -1.370961000      4.325848000
C        5.064637000      3.070450000     -2.371835000
H        4.647215000      4.083618000     -2.367693000
H        5.157980000      2.756413000     -3.416725000
H        6.073928000      3.108987000     -1.947428000
C        4.812905000      0.682419000     -1.761543000
H        5.809316000      0.677200000     -1.305644000
H        4.924382000      0.423721000     -2.821468000
H        4.202676000     -0.080801000     -1.275973000
C       -0.787109000     -2.345924000      4.181165000
H       -0.791780000     -2.077803000      5.242082000
C        2.799881000      2.076661000     -2.335905000
H        2.141278000      1.314498000     -1.917899000
H        2.932022000      1.866463000     -3.404022000
H        2.313270000      3.053832000     -2.240007000
C        0.607365000     -3.365417000      2.454921000
H        1.691231000     -3.493475000      2.406733000
C        0.065042000     -3.586960000      3.881291000
H        0.892525000     -3.669170000      4.592585000
H       -0.517003000     -4.508987000      3.958647000
H       -0.554821000     -2.002434000      1.425806000
H       -1.825464000     -2.504703000      3.873029000
H        0.164630000     -4.046828000      1.723625000
H        4.992335000      4.826042000      2.106179000
H       -3.965469000      5.620205000     -1.259533000
O       -1.888112000     -1.946747000      0.228652000
C       -2.928232000     -2.686696000      0.038603000
O       -3.639072000     -2.604721000     -0.974405000
O        1.724461000     -2.007444000     -0.462536000
C        2.791572000     -2.712522000     -0.293473000
O        3.480846000     -2.632968000      0.737981000
C        3.154120000     -3.652364000     -1.415989000
H        4.105732000     -4.145830000     -1.217389000
H        2.370353000     -4.408883000     -1.525059000
H        3.212729000     -3.101274000     -2.359229000
C       -3.251607000     -3.659969000      1.149230000
H       -3.648122000     -3.101463000      2.004134000
H       -3.998737000     -4.385512000      0.825841000
H       -2.349947000     -4.178537000      1.486389000
O       -0.075816000      0.619999000     -0.074438000
H       -0.558502000      1.302353000      0.404472000
H        0.835209000      0.944508000     -0.200910000